Siesta Version: siesta-4.0--500
Architecture  : x86_64-unknown-linux-openmpi/1.10.7-intel--unknown
Compiler flags: mpif90 -O2 -xCORE-AVX-I -axCORE-AVX2,CORE-AVX512 
PP flags      : -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT 
PARALLEL version

* Running on   64 nodes in parallel
>> Start of run:  20-JUN-2026  10:35:51

                           ***********************       
                           *  WELCOME TO SIESTA  *       
                           ***********************       

reinit: Reading from standard input
************************** Dump of input data file ****************************
SystemName             emol
SystemLabel            emol
NumberOfAtoms           54
NumberOfSpecies         4
%block ChemicalSpeciesLabel
   1    6    C
   2    1    H
   3    7    N
   4   16    S
%endblock ChemicalSpeciesLabel
###########################################
#               PAO
###########################################
%block PAO.BasisSizes
   C     DZP
   H     DZP
   N     DZP
   S     DZP
%endblock PAO.BasisSizes
PAO.BasisType           split
PAO.EnergyShift         150 meV
###########################################
#lattice vectors and coordinates and k-points
###########################################
LatticeConstant         1.000 Ang
%block LatticeVectors
            40.000000      0.00000       0.00000
       0.00000      40.000000       0.00000
       0.00000       0.00000      40.000000
%endblock LatticeVectors
AtomicCoordinatesFormat  Ang
%block AtomicCoordinatesAndAtomicSpecies
      0.740000      10.247000       8.818000        1        C
      0.620000       8.860000       8.933000        1        C
     -0.383000      11.094000       8.860000        1        C
     -0.633000       8.265000       9.157000        1        C
     -1.682000      10.496000       8.902000        1        C
     -1.784000       9.093000       9.134000        1        C
     -2.826000      11.269000       8.659000        3        N
     -4.078000      10.949000       9.189000        1        C
     -3.331000       8.273000       9.269000        4        S
     -4.414000       9.616000       9.549000        1        C
     -5.060000      11.955000       9.345000        1        C
     -6.327000      11.643000       9.836000        1        C
     -5.695000       9.315000      10.049000        1        C
     -6.651000      10.321000      10.189000        1        C
     -2.778000      12.386000       7.711000        1        C
     -0.744000       6.805000       9.395000        1        C
     -0.216000       5.886000       8.466000        1        C
     -1.347000       6.303000      10.573000        1        C
     -0.306000       4.508000       8.681000        1        C
     -1.423000       4.934000      10.805000        1        C
     -0.914000       4.014000       9.856000        1        C
     -0.188000      12.554000       8.966000        1        C
     -0.887000      13.298000       9.943000        1        C
      0.737000      13.237000       8.142000        1        C
     -0.694000      14.673000      10.089000        1        C
      0.932000      14.608000       8.276000        1        C
      0.221000      15.349000       9.251000        1        C
      0.573000      17.062000       9.312000        4        S
     -1.107000       2.323000      10.267000        4        S
     -0.447000      17.665000      10.677000        1        C
     -0.417000       1.451000       8.844000        1        C
      1.738000      10.705000       8.782000        2        H
      1.519000       8.228000       8.944000        2        H
     -4.815000      12.997000       9.103000        2        H
     -7.069000      12.443000       9.957000        2        H
     -5.930000       8.276000      10.319000        2        H
     -7.649000      10.078000      10.576000        2        H
     -1.871000      12.293000       7.090000        2        H
     -2.748000      13.377000       8.204000        2        H
     -3.673000      12.322000       7.063000        2        H
      0.246000       6.260000       7.541000        2        H
     -1.732000       7.004000      11.329000        2        H
      0.094000       3.820000       7.926000        2        H
     -1.878000       4.555000      11.732000        2        H
     -1.581000      12.776000      10.620000        2        H
      1.283000      12.686000       7.363000        2        H
     -1.244000      15.212000      10.870000        2        H
      1.642000      15.130000       7.617000        2        H
     -1.526000      17.534000      10.474000        2        H
     -0.168000      17.188000      11.634000        2        H
     -0.233000      18.746000      10.748000        2        H
      0.659000       1.665000       8.716000        2        H
     -0.975000       1.681000       7.918000        2        H
     -0.537000       0.376000       9.071000        2        H
%endblock AtomicCoordinatesAndAtomicSpecies
%block kgrid_Monkhorst_Pack
   1     0     0   0.0
   0     1      0   0.0
   0     0     1   0.0
%endblock kgrid_Monkhorst_Pack
#NetCharge 1
###########################################
#  Molecular Dynamics
###########################################
MD.VariableCell         F
MD.TypeOfRun            CG
MD.NumCGsteps           1000
MD.MaxCGDispl           0.05  Ang
MD.MaxForceTol          0.02 eV/Ang
MD.UseSaveXV            F
###########################################
#      Density Matrix
###########################################
DM.UseSaveDM            F
MaxSCFIterations        500
DM.MixingWeight         0.05
DM.NumberPulay          4
DM.Tolerance            1.d-4
###########################################
#      other parameters
###########################################
SolutionMethod          diagon
MeshCutoff              200 Ry
xc.functional           GGA
xc.authors              PBE
ElectronicTemperature   300 K
###########################################
#      Band Structures
###########################################
# %block BandLines
#    1         0.00000         0.00000         0.00000
# 1000         0.00000         0.00000         0.00000
# %endblock BandLines
###########################################
#      fixing atoms
###########################################
#%block GeometryConstraints
#position from  1  to  21
#position from  -1  to  -21
#%endblock GeometryConstraints
###########################################
#Applying external electric field
###########################################
#%block ExternalElectricField
#        0.00000         0.00000            -0.50000  V/Ang
#%endblock ExternalElectricField
#SlabDipoleCorrection        T
##########################################
#   Spin Setting
###########################################
SpinPolarized            F
#%block DM.InitSpin
#       83 +
#       85 +
#       86 +
#%endblock DM.InitSpin
###########################################
#     LDOS & WFS
###########################################
#%block LocalDensityOfStates
#  -5.2 -4.0      eV
#%endblock LocalDensityOfStates
# The complete set of wavefunctions will be written to emol.fullBZ.WFSX
#COOP.write              T
# To generate .PLD .DIM files for wavefunctions and chardensity plotting.
#WriteDenchar            T
#WFS.Energy.Min    -6.0 eV     # narrowing the range of wavefunctions.
#WFS.Energy.Max    -1.0 eV
#WriteWaveFunctions      T
###########################################
#Output parameters switches
###########################################
WriteMullikenPop        1
WriteVoronoiPop         T
WriteEigenvalues        F
SaveHS                  T
WriteCoorXmol           T
WriteCoorStep           T
WriteMDXmol             T
************************** End of input data file *****************************

reinit: -----------------------------------------------------------------------
reinit: System Name: emol
reinit: -----------------------------------------------------------------------
reinit: System Label: emol                                                        
reinit: -----------------------------------------------------------------------

initatom: Reading input for the pseudopotentials and atomic orbitals ----------
 Species number:            1  Label: C Atomic number:           6
 Species number:            2  Label: H Atomic number:           1
 Species number:            3  Label: N Atomic number:           7
 Species number:            4  Label: S Atomic number:          16
Ground state valence configuration:   2s02  2p02
Reading pseudopotential information in formatted form from C.psf

Valence configuration for pseudopotential generation:
2s( 2.00) rc: 1.56
2p( 2.00) rc: 1.56
3d( 0.00) rc: 1.56
4f( 0.00) rc: 1.56
Ground state valence configuration:   1s01
Reading pseudopotential information in formatted form from H.psf

Valence configuration for pseudopotential generation:
1s( 1.00) rc: 1.33
2p( 0.00) rc: 1.33
3d( 0.00) rc: 0.37
4f( 0.00) rc: 1.33
Ground state valence configuration:   2s02  2p03
Reading pseudopotential information in formatted form from N.psf

Valence configuration for pseudopotential generation:
2s( 2.00) rc: 1.48
2p( 3.00) rc: 1.48
3d( 0.00) rc: 1.48
4f( 0.00) rc: 1.48
Ground state valence configuration:   3s02  3p04
Reading pseudopotential information in formatted form from S.psf

Valence configuration for pseudopotential generation:
3s( 2.00) rc: 1.63
3p( 4.00) rc: 1.76
3d( 0.00) rc: 1.94
4f( 0.00) rc: 1.94
resizes: Read basis size for species C = dzp                 
resizes: Read basis size for species H = dzp                 
resizes: Read basis size for species N = dzp                 
resizes: Read basis size for species S = dzp                 
For C, standard SIESTA heuristics set lmxkb to 3
 (one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
For H, standard SIESTA heuristics set lmxkb to 2
 (one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
For N, standard SIESTA heuristics set lmxkb to 3
 (one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
For S, standard SIESTA heuristics set lmxkb to 3
 (one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.

<basis_specs>
===============================================================================
C                    Z=   6    Mass=  12.010        Charge= 0.17977+309
Lmxo=1 Lmxkb= 3    BasisType=split      Semic=F
L=0  Nsemic=0  Cnfigmx=2
          n=1  nzeta=2  polorb=0
            splnorm:   0.15000    
               vcte:    0.0000    
               rinn:    0.0000    
               qcoe:    0.0000    
               qyuk:    0.0000    
               qwid:   0.10000E-01
                rcs:    0.0000      0.0000    
            lambdas:    1.0000      1.0000    
L=1  Nsemic=0  Cnfigmx=2
          n=1  nzeta=2  polorb=1
            splnorm:   0.15000    
               vcte:    0.0000    
               rinn:    0.0000    
               qcoe:    0.0000    
               qyuk:    0.0000    
               qwid:   0.10000E-01
                rcs:    0.0000      0.0000    
            lambdas:    1.0000      1.0000    
-------------------------------------------------------------------------------
L=0  Nkbl=1  erefs: 0.17977+309
L=1  Nkbl=1  erefs: 0.17977+309
L=2  Nkbl=1  erefs: 0.17977+309
L=3  Nkbl=1  erefs: 0.17977+309
===============================================================================
</basis_specs>

atom: Called for C                     (Z =   6)

read_vps: Pseudopotential generation method:
read_vps: ATM 3.2.2 Troullier-Martins                       
Total valence charge:    4.00000

xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r=  1.5227
V l=1 = -2*Zval/r beyond r=  1.5227
V l=2 = -2*Zval/r beyond r=  1.5227
V l=3 = -2*Zval/r beyond r=  1.5227
All V_l potentials equal beyond r=  1.4851
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r=  1.5227

VLOCAL1: 99.0% of the norm of Vloc inside     19.682 Ry
VLOCAL1: 99.9% of the norm of Vloc inside     44.856 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge    1.79142
atom: Maximum radius for r*vlocal+2*Zval:    1.54183
GHOST: No ghost state for L =  0
GHOST: No ghost state for L =  1
GHOST: No ghost state for L =  2
GHOST: No ghost state for L =  3

KBgen: Kleinman-Bylander projectors: 
   l= 0   rc=  1.661951   el= -1.010689   Ekb=  5.289847   kbcos=  0.316429
   l= 1   rc=  1.661951   el= -0.388490   Ekb= -4.102504   kbcos= -0.351025
   l= 2   rc=  1.747182   el=  0.001971   Ekb= -1.006005   kbcos= -0.008530
   l= 3   rc=  1.791422   el=  0.003065   Ekb= -0.421399   kbcos= -0.001072

KBgen: Total number of  Kleinman-Bylander projectors:   16
atom: -------------------------------------------------------------------------

atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split     

SPLIT: Orbitals with angular momentum L= 0

SPLIT: Basis orbitals for state 2s

SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift=  0.011025 Ry

   izeta = 1
                 lambda =    1.000000
                     rc =    4.406791
                 energy =   -0.999251
                kinetic =    0.876860
    potential(screened) =   -1.876111
       potential(ionic) =   -5.468990

   izeta = 2
                 rmatch =    3.431921
              splitnorm =    0.150000
                 energy =   -0.857821
                kinetic =    1.331670
    potential(screened) =   -2.189491
       potential(ionic) =   -6.020617

SPLIT: Orbitals with angular momentum L= 1

SPLIT: Basis orbitals for state 2p

SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift=  0.011025 Ry

   izeta = 1
                 lambda =    1.000000
                     rc =    5.382558
                 energy =   -0.377889
                kinetic =    2.443983
    potential(screened) =   -2.821872
       potential(ionic) =   -6.281759

   izeta = 2
                 rmatch =    3.607901
              splitnorm =    0.150000
                 energy =   -0.241108
                kinetic =    3.604054
    potential(screened) =   -3.845161
       potential(ionic) =   -7.672793

POLgen: Perturbative polarization orbital with L=  2

POLgen: Polarization orbital for state 2p

   izeta = 1
                     rc =    5.382558
                 energy =    1.163764
                kinetic =    2.399683
    potential(screened) =   -1.235919
       potential(ionic) =   -4.097211
atom: Total number of Sankey-type orbitals: 13

atm_pop: Valence configuration (for local Pseudopot. screening):
 2s( 2.00)                                                            
 2p( 2.00)                                                            
Vna: chval, zval:    4.00000   4.00000

Vna:  Cut-off radius for the neutral-atom potential:   5.382558

atom: _________________________________________________________________________

<basis_specs>
===============================================================================
H                    Z=   1    Mass=  1.0100        Charge= 0.17977+309
Lmxo=0 Lmxkb= 2    BasisType=split      Semic=F
L=0  Nsemic=0  Cnfigmx=1
          n=1  nzeta=2  polorb=1
            splnorm:   0.15000    
               vcte:    0.0000    
               rinn:    0.0000    
               qcoe:    0.0000    
               qyuk:    0.0000    
               qwid:   0.10000E-01
                rcs:    0.0000      0.0000    
            lambdas:    1.0000      1.0000    
-------------------------------------------------------------------------------
L=0  Nkbl=1  erefs: 0.17977+309
L=1  Nkbl=1  erefs: 0.17977+309
L=2  Nkbl=1  erefs: 0.17977+309
===============================================================================
</basis_specs>

atom: Called for H                     (Z =   1)

read_vps: Pseudopotential generation method:
read_vps: ATM 3.2.2 Troullier-Martins                       
Total valence charge:    1.00000

xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r=  1.2656
V l=1 = -2*Zval/r beyond r=  1.2498
V l=2 = -2*Zval/r beyond r=  0.3563
All V_l potentials equal beyond r=  1.2656
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r=  1.2656

VLOCAL1: 99.0% of the norm of Vloc inside     27.100 Ry
VLOCAL1: 99.9% of the norm of Vloc inside     61.762 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge    1.48935
atom: Maximum radius for r*vlocal+2*Zval:    1.24984
GHOST: No ghost state for L =  0
GHOST: No ghost state for L =  1
GHOST: No ghost state for L =  2

KBgen: Kleinman-Bylander projectors: 
   l= 0   rc=  1.398961   el= -0.477209   Ekb= -2.001853   kbcos= -0.352188
   l= 1   rc=  1.470814   el=  0.001006   Ekb= -0.423408   kbcos= -0.024395
   l= 2   rc=  1.489346   el=  0.001895   Ekb= -0.481957   kbcos= -0.001574

KBgen: Total number of  Kleinman-Bylander projectors:    9
atom: -------------------------------------------------------------------------

atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split     

SPLIT: Orbitals with angular momentum L= 0

SPLIT: Basis orbitals for state 1s

SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift=  0.011025 Ry

   izeta = 1
                 lambda =    1.000000
                     rc =    5.204501
                 energy =   -0.466884
                kinetic =    0.934090
    potential(screened) =   -1.400974
       potential(ionic) =   -1.925576

   izeta = 2
                 rmatch =    3.903467
              splitnorm =    0.150000
                 energy =   -0.359390
                kinetic =    1.515102
    potential(screened) =   -1.874492
       potential(ionic) =   -2.423445

POLgen: Perturbative polarization orbital with L=  1

POLgen: Polarization orbital for state 1s

   izeta = 1
                     rc =    5.204501
                 energy =    0.666905
                kinetic =    1.332356
    potential(screened) =   -0.665450
       potential(ionic) =   -1.147934
atom: Total number of Sankey-type orbitals:  5

atm_pop: Valence configuration (for local Pseudopot. screening):
 1s( 1.00)                                                            
Vna: chval, zval:    1.00000   1.00000

Vna:  Cut-off radius for the neutral-atom potential:   5.204501

atom: _________________________________________________________________________

<basis_specs>
===============================================================================
N                    Z=   7    Mass=  14.010        Charge= 0.17977+309
Lmxo=1 Lmxkb= 3    BasisType=split      Semic=F
L=0  Nsemic=0  Cnfigmx=2
          n=1  nzeta=2  polorb=0
            splnorm:   0.15000    
               vcte:    0.0000    
               rinn:    0.0000    
               qcoe:    0.0000    
               qyuk:    0.0000    
               qwid:   0.10000E-01
                rcs:    0.0000      0.0000    
            lambdas:    1.0000      1.0000    
L=1  Nsemic=0  Cnfigmx=2
          n=1  nzeta=2  polorb=1
            splnorm:   0.15000    
               vcte:    0.0000    
               rinn:    0.0000    
               qcoe:    0.0000    
               qyuk:    0.0000    
               qwid:   0.10000E-01
                rcs:    0.0000      0.0000    
            lambdas:    1.0000      1.0000    
-------------------------------------------------------------------------------
L=0  Nkbl=1  erefs: 0.17977+309
L=1  Nkbl=1  erefs: 0.17977+309
L=2  Nkbl=1  erefs: 0.17977+309
L=3  Nkbl=1  erefs: 0.17977+309
===============================================================================
</basis_specs>

atom: Called for N                     (Z =   7)

read_vps: Pseudopotential generation method:
read_vps: ATM 3.2.2 Troullier-Martins                       
Total valence charge:    5.00000

xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r=  1.4245
V l=1 = -2*Zval/r beyond r=  1.4068
V l=2 = -2*Zval/r beyond r=  1.4068
V l=3 = -2*Zval/r beyond r=  1.4068
All V_l potentials equal beyond r=  1.4068
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r=  1.4245

VLOCAL1: 99.0% of the norm of Vloc inside     21.932 Ry
VLOCAL1: 99.9% of the norm of Vloc inside     49.984 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge    1.69703
atom: Maximum radius for r*vlocal+2*Zval:    1.47898
GHOST: No ghost state for L =  0
GHOST: No ghost state for L =  1
GHOST: No ghost state for L =  2
GHOST: No ghost state for L =  3

KBgen: Kleinman-Bylander projectors: 
   l= 0   rc=  1.574385   el= -1.365823   Ekb=  5.514362   kbcos=  0.335894
   l= 1   rc=  1.554824   el= -0.521103   Ekb= -5.603257   kbcos= -0.412958
   l= 2   rc=  1.655124   el=  0.001990   Ekb= -1.308906   kbcos= -0.006857
   l= 3   rc=  1.697033   el=  0.003093   Ekb= -0.526601   kbcos= -0.000860

KBgen: Total number of  Kleinman-Bylander projectors:   16
atom: -------------------------------------------------------------------------

atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split     

SPLIT: Orbitals with angular momentum L= 0

SPLIT: Basis orbitals for state 2s

SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift=  0.011025 Ry

   izeta = 1
                 lambda =    1.000000
                     rc =    3.872880
                 energy =   -1.354304
                kinetic =    1.201626
    potential(screened) =   -2.555930
       potential(ionic) =   -8.126309

   izeta = 2
                 rmatch =    2.905100
              splitnorm =    0.150000
                 energy =   -1.172046
                kinetic =    1.801625
    potential(screened) =   -2.973671
       potential(ionic) =   -8.933927

SPLIT: Orbitals with angular momentum L= 1

SPLIT: Basis orbitals for state 2p

SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift=  0.011025 Ry

   izeta = 1
                 lambda =    1.000000
                     rc =    4.730425
                 energy =   -0.510391
                kinetic =    3.513715
    potential(screened) =   -4.024106
       potential(ionic) =   -9.402121

   izeta = 2
                 rmatch =    3.016124
              splitnorm =    0.150000
                 energy =   -0.306819
                kinetic =    5.241348
    potential(screened) =   -5.548167
       potential(ionic) =  -11.538108

POLgen: Perturbative polarization orbital with L=  2

POLgen: Polarization orbital for state 2p

   izeta = 1
                     rc =    4.730425
                 energy =    1.676473
                kinetic =    3.383977
    potential(screened) =   -1.707504
       potential(ionic) =   -6.080808
atom: Total number of Sankey-type orbitals: 13

atm_pop: Valence configuration (for local Pseudopot. screening):
 2s( 2.00)                                                            
 2p( 3.00)                                                            
Vna: chval, zval:    5.00000   5.00000

Vna:  Cut-off radius for the neutral-atom potential:   4.730425

atom: _________________________________________________________________________

<basis_specs>
===============================================================================
S                    Z=  16    Mass=  32.070        Charge= 0.17977+309
Lmxo=1 Lmxkb= 3    BasisType=split      Semic=F
L=0  Nsemic=0  Cnfigmx=3
          n=1  nzeta=2  polorb=0
            splnorm:   0.15000    
               vcte:    0.0000    
               rinn:    0.0000    
               qcoe:    0.0000    
               qyuk:    0.0000    
               qwid:   0.10000E-01
                rcs:    0.0000      0.0000    
            lambdas:    1.0000      1.0000    
L=1  Nsemic=0  Cnfigmx=3
          n=1  nzeta=2  polorb=1
            splnorm:   0.15000    
               vcte:    0.0000    
               rinn:    0.0000    
               qcoe:    0.0000    
               qyuk:    0.0000    
               qwid:   0.10000E-01
                rcs:    0.0000      0.0000    
            lambdas:    1.0000      1.0000    
-------------------------------------------------------------------------------
L=0  Nkbl=1  erefs: 0.17977+309
L=1  Nkbl=1  erefs: 0.17977+309
L=2  Nkbl=1  erefs: 0.17977+309
L=3  Nkbl=1  erefs: 0.17977+309
===============================================================================
</basis_specs>

atom: Called for S                     (Z =  16)

read_vps: Pseudopotential generation method:
read_vps: ATM 3.2.2 Troullier-Martins                       
Total valence charge:    6.00000

xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r=  1.5917
V l=1 = -2*Zval/r beyond r=  1.7157
V l=2 = -2*Zval/r beyond r=  1.8962
V l=3 = -2*Zval/r beyond r=  1.8962
All V_l potentials equal beyond r=  1.8962
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r=  1.8962

VLOCAL1: 99.0% of the norm of Vloc inside     12.073 Ry
VLOCAL1: 99.9% of the norm of Vloc inside     27.515 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge    2.28723
atom: Maximum radius for r*vlocal+2*Zval:    1.99338
GHOST: No ghost state for L =  0
GHOST: No ghost state for L =  1
GHOST: No ghost state for L =  2
GHOST: No ghost state for L =  3

KBgen: Kleinman-Bylander projectors: 
   l= 0   rc=  2.095595   el= -1.268692   Ekb=  6.979923   kbcos=  0.305692
   l= 1   rc=  2.148649   el= -0.515299   Ekb=  2.191479   kbcos=  0.305687
   l= 2   rc=  2.148649   el=  0.001998   Ekb= -3.071052   kbcos= -0.051783
   l= 3   rc=  2.230759   el=  0.003105   Ekb= -0.881646   kbcos= -0.003826

KBgen: Total number of  Kleinman-Bylander projectors:   16
atom: -------------------------------------------------------------------------

atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split     

SPLIT: Orbitals with angular momentum L= 0

SPLIT: Basis orbitals for state 3s

SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift=  0.011025 Ry

   izeta = 1
                 lambda =    1.000000
                     rc =    4.381433
                 energy =   -1.257380
                kinetic =    0.883111
    potential(screened) =   -2.140492
       potential(ionic) =   -7.148556

   izeta = 2
                 rmatch =    3.498614
              splitnorm =    0.150000
                 energy =   -1.110459
                kinetic =    1.367610
    potential(screened) =   -2.478069
       potential(ionic) =   -7.714381

SPLIT: Orbitals with angular momentum L= 1

SPLIT: Basis orbitals for state 3p

SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift=  0.011025 Ry

   izeta = 1
                 lambda =    1.000000
                     rc =    5.487008
                 energy =   -0.505160
                kinetic =    1.467324
    potential(screened) =   -1.972484
       potential(ionic) =   -6.609730

   izeta = 2
                 rmatch =    3.915221
              splitnorm =    0.150000
                 energy =   -0.359525
                kinetic =    2.142712
    potential(screened) =   -2.502237
       potential(ionic) =   -7.547457

POLgen: Perturbative polarization orbital with L=  2

POLgen: Polarization orbital for state 3p

   izeta = 1
                     rc =    5.487008
                 energy =    0.683779
                kinetic =    2.081289
    potential(screened) =   -1.397509
       potential(ionic) =   -5.580786
atom: Total number of Sankey-type orbitals: 13

atm_pop: Valence configuration (for local Pseudopot. screening):
 3s( 2.00)                                                            
 3p( 4.00)                                                            
Vna: chval, zval:    6.00000   6.00000

Vna:  Cut-off radius for the neutral-atom potential:   5.487008

atom: _________________________________________________________________________

prinput: Basis input ----------------------------------------------------------

PAO.BasisType split     

%block ChemicalSpeciesLabel
    1    6 C                       # Species index, atomic number, species label
    2    1 H                       # Species index, atomic number, species label
    3    7 N                       # Species index, atomic number, species label
    4   16 S                       # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel

%block PAO.Basis                 # Define Basis set
C                     2                    # Species label, number of l-shells
 n=2   0   2                         # n, l, Nzeta 
   4.407      3.432   
   1.000      1.000   
 n=2   1   2 P   1                   # n, l, Nzeta, Polarization, NzetaPol
   5.383      3.608   
   1.000      1.000   
H                     1                    # Species label, number of l-shells
 n=1   0   2 P   1                   # n, l, Nzeta, Polarization, NzetaPol
   5.205      3.903   
   1.000      1.000   
N                     2                    # Species label, number of l-shells
 n=2   0   2                         # n, l, Nzeta 
   3.873      2.905   
   1.000      1.000   
 n=2   1   2 P   1                   # n, l, Nzeta, Polarization, NzetaPol
   4.730      3.016   
   1.000      1.000   
S                     2                    # Species label, number of l-shells
 n=3   0   2                         # n, l, Nzeta 
   4.381      3.499   
   1.000      1.000   
 n=3   1   2 P   1                   # n, l, Nzeta, Polarization, NzetaPol
   5.487      3.915   
   1.000      1.000   
%endblock PAO.Basis

prinput: ----------------------------------------------------------------------

coor:   Atomic-coordinates input format  =     Cartesian coordinates
coor:                                          (in Angstroms)

siesta: Atomic coordinates (Bohr) and species
siesta:      1.39840  19.36403  16.66361  1        1
siesta:      1.17163  16.74298  16.88093  1        2
siesta:     -0.72377  20.96463  16.74298  1        3
siesta:     -1.19620  15.61859  17.30423  1        4
siesta:     -3.17852  19.83457  16.82235  1        5
siesta:     -3.37127  17.18329  17.26077  1        6
siesta:     -5.34037  21.29533  16.36315  3        7
siesta:     -7.70631  20.69062  17.36470  1        8
siesta:     -6.29468  15.63371  17.51588  4        9
siesta:     -8.34125  18.17161  18.04500  1       10
siesta:     -9.56202  22.59168  17.65950  1       11
siesta:    -11.95630  22.00209  18.58735  1       12
siesta:    -10.76199  17.60281  18.98987  1       13
siesta:    -12.56857  19.50387  19.25443  1       14
siesta:     -5.24966  23.40616  14.57168  1       15
siesta:     -1.40596  12.85959  17.75398  1       16
siesta:     -0.40818  11.12293  15.99843  1       17
siesta:     -2.54546  11.91095  19.98008  1       18
siesta:     -0.57826   8.51889  16.40472  1       19
siesta:     -2.68908   9.32391  20.41850  1       20
siesta:     -1.72721   7.58536  18.62515  1       21
siesta:     -0.35527  23.72363  16.94329  1       22
siesta:     -1.67619  25.12959  18.78955  1       23
siesta:      1.39273  25.01431  15.38616  1       24
siesta:     -1.31147  27.72796  19.06545  1       25
siesta:      1.76123  27.60513  15.63938  1       26
siesta:      0.41763  29.00542  17.48186  1       27
siesta:      1.08281  32.24252  17.59714  4       28
siesta:     -2.09193   4.38984  19.40183  4       29
siesta:     -0.84471  33.38203  20.17661  1       30
siesta:     -0.78802   2.74199  16.71274  1       31
siesta:      3.28435  20.22953  16.59558  2       32
siesta:      2.87050  15.54867  16.90172  2       33
siesta:     -9.09903  24.56078  17.20218  2       34
siesta:    -13.35848  23.51387  18.81601  2       35
siesta:    -11.20608  15.63938  19.50009  2       36
siesta:    -14.45452  19.04467  19.98575  2       37
siesta:     -3.53568  23.23041  13.39816  2       38
siesta:     -5.19297  25.27888  15.50332  2       39
siesta:     -6.94097  23.28521  13.34714  2       40
siesta:      0.46487  11.82969  14.25043  2       41
siesta:     -3.27301  13.23565  21.40872  2       42
siesta:      0.17763   7.21876  14.97798  2       43
siesta:     -3.54891   8.60771  22.17028  2       44
siesta:     -2.98766  24.14315  20.06890  2       45
siesta:      2.42452  23.97308  13.91406  2       46
siesta:     -2.35082  28.74653  20.54133  2       47
siesta:      3.10293  28.59157  14.39405  2       48
siesta:     -2.88372  33.13447  19.79300  2       49
siesta:     -0.31747  32.48063  21.98508  2       50
siesta:     -0.44031  35.42482  20.31078  2       51
siesta:      1.24533   3.14640  16.47086  2       52
siesta:     -1.84248   3.17663  14.96286  2       53
siesta:     -1.01478   0.71054  17.14171  2       54

siesta: System type = molecule  

initatomlists: Number of atoms, orbitals, and projectors:     54   518   703

coxmol: Writing XMOL coordinates into file emol.xyz                                                        

siesta: ******************** Simulation parameters ****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including default values,
siesta: can be found in file out.fdf
siesta:
redata: Non-Collinear-spin run           =     F
redata: SpinPolarized (Up/Down) run      =     F
redata: Number of spin components        =     1
redata: Long output                      =     F
redata: Number of Atomic Species         =        4
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop.              =     Atomic and Orbital charges
redata: Mesh Cutoff                      =   200.0000  Ry
redata: Net charge of the system         =     0.0000 |e|
redata: Min. number of SCF Iter          =        0
redata: Max. number of SCF Iter          =      500
redata: Mix DM or H after convergence    =     F
redata: Recompute H after scf cycle      =     F
redata: Performing Pulay mixing using    =     4 iterations
redata: Mix DM in first SCF step ?       =     F
redata: Write Pulay info on disk?        =     F
redata: Discard 1st Pulay DM after  kick =     F
redata: New DM Mixing Weight             =     0.0500
redata: New DM Occupancy tolerance       = 0.000000000001
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks       =     0.5000
redata: DM Tolerance for SCF             =     0.000100
redata: Require (free) Energy convergence in SCF =     F
redata: DM (free)Energy tolerance for SCF =     0.000010 eV
redata: Require Harris convergence for SCF =     F
redata: DM Harris energy tolerance for SCF =     0.000010 eV
redata: Using Saved Data (generic)   =     F
redata: Use continuation files for DM    =     F
redata: Neglect nonoverlap interactions  =     F
redata: Method of Calculation            =     Diagonalization
redata: Divide and Conquer               =     T
redata: Electronic Temperature           =     0.0019  Ry
redata: Fix the spin of the system       =     F
redata: Dynamics option                  =     CG coord. optimization
redata: Variable cell                    =     F
redata: Use continuation files for CG    =     F
redata: Max atomic displ per move        =     0.0945  Bohr
redata: Maximum number of CG moves       =     1000
redata: Force tolerance                  =     0.0008  Ry/Bohr
redata: ***********************************************************************
Total number of electrons:   154.000000
Total ionic charge:   154.000000

* ProcessorY, Blocksize:    8   8


* Orbital distribution balance (max,min):    14     8

 Kpoints in:            1 . Kpoints trimmed:            1

siesta: k-grid: Number of k-points =     1
siesta: k-grid: Cutoff (effective) =    20.000 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid:    1   0   0      0.000
siesta: k-grid:    0   1   0      0.000
siesta: k-grid:    0   0   1      0.000

                     ====================================
                        Begin CG opt. move =      0
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74000000   10.24700000    8.81800000   1       1  C
    0.62000000    8.86000000    8.93300000   1       2  C
   -0.38300000   11.09400000    8.86000000   1       3  C
   -0.63300000    8.26500000    9.15700000   1       4  C
   -1.68200000   10.49600000    8.90200000   1       5  C
   -1.78400000    9.09300000    9.13400000   1       6  C
   -2.82600000   11.26900000    8.65900000   3       7  N
   -4.07800000   10.94900000    9.18900000   1       8  C
   -3.33100000    8.27300000    9.26900000   4       9  S
   -4.41400000    9.61600000    9.54900000   1      10  C
   -5.06000000   11.95500000    9.34500000   1      11  C
   -6.32700000   11.64300000    9.83600000   1      12  C
   -5.69500000    9.31500000   10.04900000   1      13  C
   -6.65100000   10.32100000   10.18900000   1      14  C
   -2.77800000   12.38600000    7.71100000   1      15  C
   -0.74400000    6.80500000    9.39500000   1      16  C
   -0.21600000    5.88600000    8.46600000   1      17  C
   -1.34700000    6.30300000   10.57300000   1      18  C
   -0.30600000    4.50800000    8.68100000   1      19  C
   -1.42300000    4.93400000   10.80500000   1      20  C
   -0.91400000    4.01400000    9.85600000   1      21  C
   -0.18800000   12.55400000    8.96600000   1      22  C
   -0.88700000   13.29800000    9.94300000   1      23  C
    0.73700000   13.23700000    8.14200000   1      24  C
   -0.69400000   14.67300000   10.08900000   1      25  C
    0.93200000   14.60800000    8.27600000   1      26  C
    0.22100000   15.34900000    9.25100000   1      27  C
    0.57300000   17.06200000    9.31200000   4      28  S
   -1.10700000    2.32300000   10.26700000   4      29  S
   -0.44700000   17.66500000   10.67700000   1      30  C
   -0.41700000    1.45100000    8.84400000   1      31  C
    1.73800000   10.70500000    8.78200000   2      32  H
    1.51900000    8.22800000    8.94400000   2      33  H
   -4.81500000   12.99700000    9.10300000   2      34  H
   -7.06900000   12.44300000    9.95700000   2      35  H
   -5.93000000    8.27600000   10.31900000   2      36  H
   -7.64900000   10.07800000   10.57600000   2      37  H
   -1.87100000   12.29300000    7.09000000   2      38  H
   -2.74800000   13.37700000    8.20400000   2      39  H
   -3.67300000   12.32200000    7.06300000   2      40  H
    0.24600000    6.26000000    7.54100000   2      41  H
   -1.73200000    7.00400000   11.32900000   2      42  H
    0.09400000    3.82000000    7.92600000   2      43  H
   -1.87800000    4.55500000   11.73200000   2      44  H
   -1.58100000   12.77600000   10.62000000   2      45  H
    1.28300000   12.68600000    7.36300000   2      46  H
   -1.24400000   15.21200000   10.87000000   2      47  H
    1.64200000   15.13000000    7.61700000   2      48  H
   -1.52600000   17.53400000   10.47400000   2      49  H
   -0.16800000   17.18800000   11.63400000   2      50  H
   -0.23300000   18.74600000   10.74800000   2      51  H
    0.65900000    1.66500000    8.71600000   2      52  H
   -0.97500000    1.68100000    7.91800000   2      53  H
   -0.53700000    0.37600000    9.07100000   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:     1
Initializing Density Matrix...
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  156   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3      12:  169    1:   37   47:  180
           4       1:    5    1:   38   43:   46
           5       1:   11    1:   37   47:  180
           6     170:  175    1:   27   47:  180
           7       1:  152   50:   58   39:   42
           8     170:  175    1:   29   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  169    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  155   38:   47   47:  180
          14     156:  169   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     176:  180    1:   29   43:   46
          17     151:  161   48:   57   43:   47
          18       1:  156   39:   47   43:   46
          19     162:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  156   41:   49    1:   38
          22     152:  161   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     153:  165   50:   58   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  169   39:   47   43:   46
          28       7:  161   64:  180   48:  180
          29     162:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     157:  168   41:   49   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35       1:    4   58:  180   43:   47
          36     170:  175   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     170:  175   28:   47   47:  180
          39       1:    5   59:  180   39:   42
          40     175:  180   33:   49   39:   42
          41     176:  180   28:   47   47:  180
          42       5:  161   58:  180   43:   47
          43     176:  180   59:  180   39:   42
          44     169:  174   33:   49   39:   42
          45       1:  151   50:   58    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     162:  171   48:   57   43:   46
          49       1:  150   48:   57   43:   47
          50     176:  180   58:  180   43:   46
          51     172:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53     166:  175   58:  180    1:   38
          54     162:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     176:  180   30:   47   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63       1:    5    1:   40   39:   42
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     155:  169   31:   50    1:   36
           2       9:  154    1:   34   37:   44
           3       1:   18   35:   50   37:   44
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8       1:   15   51:   67   36:   44
           9     138:  158   37:   51   45:   51
          10      19:  154   35:   50   37:   44
          11       9:  158    1:   36   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   36
          16       1:    8    1:   34   37:   44
          17       7:  154    1:   28    1:   36
          18       1:   12   52:   70   45:   55
          19       1:  137   37:   51   45:   51
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     166:  180   51:   68   37:   44
          25       1:   11   68:  180    1:   35
          26     172:  180    1:   30   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  154   29:   50    1:   36
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   28    1:   36
          32     151:  165   51:   68   37:   44
          33      12:  150   68:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     168:  180   31:   50   37:   44
          37     174:  180   73:  180   52:  180
          38      13:  148   52:   70   45:   55
          39       1:    9   51:   67    1:   35
          40     155:  167   31:   50   37:   44
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     170:  180   29:   51   45:   52
          49     155:  174    1:   30    1:   36
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   67    1:   35
          54      16:  150   51:   67   36:   44
          55     155:  171    1:   30   37:   44
          56     172:  180    1:   28   45:   52
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   212 x    65 x    60 =      826800
PhiOnMesh: Number of (b)points on node 0 =                 5616
PhiOnMesh: nlist on node 0 =                60659

stepf: Fermi-Dirac step function

siesta: Program's energy decomposition (eV):
siesta: Ebs     =     -2232.270379
siesta: Eions   =      9335.650902
siesta: Ena     =      2136.663417
siesta: Ekin    =      3219.861516
siesta: Enl     =        48.880242
siesta: DEna    =        -0.000011
siesta: DUscf   =         0.000000
siesta: DUext   =         0.000000
siesta: Exc     =     -1686.231414
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =     -5660.671524
siesta: Etot    =     -5616.477151
siesta: FreeEng =     -5616.477151

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5660.6715    -5616.4772    -5616.4772  1.96122 -4.4293
timer: Routine,Calls,Time,% =    IterSCF     1       2.326  28.52
   scf:    2    -5669.3829    -5637.2558    -5637.2558  0.34088 -1.7167
   scf:    3    -5658.0131    -5638.1042    -5638.1042  0.28725 -1.7980
   scf:    4    -5650.7386    -5641.8799    -5641.8799  0.21402 -2.3303
   scf:    5    -5649.4908    -5643.3002    -5643.3002  0.18839 -2.2652
   scf:    6    -5649.1145    -5644.5502    -5644.5502  0.14309 -2.8130
   scf:    7    -5649.1994    -5646.4488    -5646.4488  0.06870 -2.3091
   scf:    8    -5649.0819    -5647.1909    -5647.1909  0.03801 -3.2891
   scf:    9    -5649.0585    -5647.5755    -5647.5755  0.02749 -3.1840
   scf:   10    -5649.0565    -5647.7506    -5647.7506  0.02335 -3.1377
   scf:   11    -5649.0422    -5648.4274    -5648.4274  0.01113 -3.0026
   scf:   12    -5649.0417    -5648.5124    -5648.5124  0.00975 -3.0017
   scf:   13    -5649.0378    -5648.9896    -5648.9896  0.00315 -3.0230
   scf:   14    -5649.0376    -5649.0142    -5649.0142  0.00245 -3.0274
   scf:   15    -5649.0374    -5649.0460    -5649.0460  0.00127 -3.0366
   scf:   16    -5649.0373    -5649.0552    -5649.0552  0.00100 -3.0445
   scf:   17    -5649.0372    -5649.0706    -5649.0706  0.00084 -3.0480
   scf:   18    -5649.0371    -5649.0773    -5649.0773  0.00078 -3.0497
   scf:   19    -5649.0371    -5649.0584    -5649.0584  0.00059 -3.0538
   scf:   20    -5649.0371    -5649.0550    -5649.0550  0.00055 -3.0538
   scf:   21    -5649.0371    -5649.0376    -5649.0376  0.00026 -3.0530
   scf:   22    -5649.0371    -5649.0383    -5649.0383  0.00024 -3.0531
   scf:   23    -5649.0371    -5649.0393    -5649.0393  0.00020 -3.0534
   scf:   24    -5649.0371    -5649.0370    -5649.0370  0.00016 -3.0536
   scf:   25    -5649.0371    -5649.0355    -5649.0355  0.00013 -3.0534
   scf:   26    -5649.0371    -5649.0347    -5649.0347  0.00010 -3.0533

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009713
SCF cycle converged after   26 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.0371

siesta: E_KS - E_eggbox =     -5649.0371

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.006048    0.005596    0.002080
----------------------------------------
   Max    0.657020
   Res    0.176398    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.657020    constrained

Stress-tensor-Voigt (kbar):       -0.23       -0.28       -0.09        0.01       -0.00        0.06
(Free)E + p*V (eV/cell)    -5641.1958
Target enthalpy (eV/cell)    -5649.0371
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.799   0.287   0.610   0.423   0.752   0.158   0.528   0.196   0.715
              0.042   0.033   0.004   0.014   0.038
   2  3.807   0.290   0.608   0.359   0.759   0.223   0.573   0.198   0.667
              0.047   0.026   0.006   0.018   0.032
   3  3.983   0.431   0.548   0.452   0.706   0.442   0.481   0.253   0.498
              0.050   0.031   0.007   0.035   0.047
   4  3.991   0.427   0.548   0.472   0.691   0.488   0.464   0.253   0.469
              0.055   0.029   0.009   0.038   0.048
   5  4.155   0.527   0.487   0.561   0.741   0.586   0.403   0.244   0.364
              0.063   0.039   0.014   0.056   0.069
   6  3.942   0.379   0.586   0.364   0.699   0.266   0.570   0.278   0.617
              0.050   0.037   0.007   0.042   0.048
   8  4.122   0.513   0.492   0.498   0.702   0.625   0.483   0.257   0.308
              0.067   0.039   0.028   0.051   0.058
  10  3.906   0.355   0.594   0.314   0.632   0.355   0.581   0.328   0.564
              0.050   0.041   0.018   0.030   0.044
  11  3.804   0.293   0.606   0.135   0.700   0.483   0.726   0.262   0.478
              0.033   0.015   0.010   0.026   0.037
  12  3.772   0.273   0.615   0.278   0.697   0.332   0.628   0.241   0.577
              0.048   0.022   0.015   0.018   0.027
  13  3.807   0.294   0.603   0.130   0.697   0.524   0.739   0.252   0.441
              0.029   0.013   0.011   0.029   0.045
  14  3.776   0.268   0.618   0.473   0.660   0.182   0.480   0.276   0.691
              0.034   0.031   0.007   0.013   0.043
  15  3.521  -0.095   0.835   0.376   0.277   0.079   0.510   0.576   0.807
              0.016   0.029   0.033   0.033   0.046
  16  3.946   0.403   0.564   0.454   0.478   0.613   0.482   0.458   0.317
              0.031   0.051   0.041   0.025   0.031
  17  3.796   0.293   0.611   0.439   0.246   0.619   0.519   0.634   0.305
              0.036   0.037   0.025   0.011   0.022
  18  3.787   0.291   0.615   0.324   0.331   0.609   0.601   0.574   0.308
              0.032   0.044   0.025   0.015   0.017
  19  3.814   0.283   0.607   0.354   0.370   0.661   0.580   0.542   0.292
              0.029   0.044   0.024   0.013   0.015
  20  3.812   0.296   0.601   0.466   0.261   0.637   0.498   0.623   0.305
              0.034   0.038   0.024   0.011   0.019
  21  3.887   0.358   0.598   0.263   0.413   0.580   0.622   0.517   0.342
              0.046   0.049   0.044   0.025   0.029
  22  3.940   0.400   0.572   0.453   0.494   0.560   0.483   0.424   0.371
              0.035   0.047   0.036   0.025   0.040
  23  3.785   0.295   0.619   0.396   0.404   0.435   0.544   0.495   0.460
              0.036   0.037   0.022   0.015   0.025
  24  3.798   0.303   0.605   0.387   0.380   0.523   0.552   0.515   0.402
              0.036   0.037   0.020   0.012   0.027
  25  3.824   0.293   0.603   0.426   0.406   0.552   0.526   0.504   0.387
              0.035   0.037   0.018   0.012   0.025
  26  3.810   0.298   0.601   0.423   0.468   0.467   0.527   0.454   0.447
              0.036   0.037   0.020   0.012   0.022
  27  3.889   0.359   0.596   0.265   0.489   0.509   0.617   0.444   0.418
              0.046   0.044   0.039   0.021   0.043
  30  3.378  -0.172   0.889   0.101   0.217   0.158   0.751   0.633   0.696
              0.009   0.012   0.039   0.017   0.028
  31  3.378  -0.173   0.889   0.128   0.228   0.120   0.721   0.622   0.737
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.241   0.848   0.290   0.027   0.035   0.041
  33  1.243   0.852   0.287   0.032   0.036   0.037
  34  1.240   0.840   0.293   0.043   0.038   0.027
  35  1.242   0.864   0.274   0.035   0.035   0.033
  36  1.245   0.859   0.282   0.046   0.035   0.024
  37  1.243   0.865   0.274   0.022   0.039   0.043
  38  1.182   0.730   0.357   0.025   0.025   0.046
  39  1.180   0.715   0.370   0.029   0.030   0.036
  40  1.180   0.751   0.341   0.023   0.024   0.041
  41  1.239   0.846   0.290   0.026   0.041   0.036
  42  1.239   0.831   0.302   0.033   0.035   0.038
  43  1.247   0.847   0.289   0.037   0.037   0.038
  44  1.244   0.857   0.284   0.025   0.042   0.037
  45  1.231   0.824   0.302   0.029   0.035   0.040
  46  1.232   0.831   0.299   0.029   0.037   0.036
  47  1.245   0.843   0.290   0.033   0.042   0.037
  48  1.244   0.857   0.283   0.028   0.036   0.039
  49  1.178   0.728   0.350   0.032   0.031   0.036
  50  1.176   0.726   0.351   0.033   0.033   0.032
  51  1.172   0.735   0.341   0.034   0.030   0.032
  52  1.177   0.728   0.351   0.032   0.032   0.035
  53  1.177   0.728   0.350   0.032   0.035   0.032
  54  1.172   0.737   0.340   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.608   0.311   0.744   0.706   0.850   0.345   0.471   0.411   0.643
              0.029   0.016   0.021   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.054   1.215   0.397   1.312   1.654   0.926   0.061   0.056   0.154
              0.096   0.036   0.026   0.054   0.067
  28  6.068   1.235   0.378   1.066   1.396   1.571   0.096   0.055   0.019
              0.053   0.059   0.047   0.035   0.059
  29  6.069   1.235   0.378   0.971   1.370   1.693   0.121   0.041   0.007
              0.052   0.069   0.050   0.028   0.053

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =      1
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74505865   10.24382311    8.81833398   1       1  C
    0.62703129    8.86212775    8.93287949   1       2  C
   -0.39085255   11.08843475    8.86246594   1       3  C
   -0.63762459    8.27014716    9.15933206   1       4  C
   -1.67667003   10.48934601    8.90195561   1       5  C
   -1.77437967    9.09908082    9.13225603   1       6  C
   -2.82601278   11.27625183    8.65040761   3       7  N
   -4.08316292   10.94755788    9.19203070   1       8  C
   -3.33569646    8.25836824    9.26466762   4       9  S
   -4.42026910    9.62406543    9.54938321   1      10  C
   -5.05291667   11.95452153    9.34545802   1      11  C
   -6.33678143   11.63831164    9.83996127   1      12  C
   -5.68771066    9.31383080   10.04916995   1      13  C
   -6.65787499   10.32960783   10.18961312   1      14  C
   -2.77861976   12.37792927    7.71474068   1      15  C
   -0.74262270    6.80591414    9.39389900   1      16  C
   -0.21797142    5.88966799    8.46619802   1      17  C
   -1.34505446    6.30692594   10.57380717   1      18  C
   -0.30643285    4.50244807    8.68331597   1      19  C
   -1.42299259    4.92977992   10.80530877   1      20  C
   -0.91326177    4.01804358    9.85337800   1      21  C
   -0.18650113   12.55469188    8.96599522   1      22  C
   -0.88629505   13.29369731    9.94338934   1      23  C
    0.73393487   13.23376963    8.14268167   1      24  C
   -0.69149475   14.67691628   10.08843034   1      25  C
    0.93341021   14.61359130    8.27651874   1      26  C
    0.21979518   15.34462429    9.25156421   1      27  C
    0.57763878   17.07436039    9.30966180   4      28  S
   -1.10991482    2.31239707   10.27320226   4      29  S
   -0.44592499   17.66413004   10.67486828   1      30  C
   -0.41812243    1.45148870    8.84580436   1      31  C
    1.74255609   10.70658922    8.78108254   2      32  H
    1.52269104    8.22556786    8.94373599   2      33  H
   -4.81404159   13.00084768    9.10161380   2      34  H
   -7.07290521   12.44646264    9.95716833   2      35  H
   -5.93097047    8.27106520   10.32012603   2      36  H
   -7.65370822   10.07714849   10.57764027   2      37  H
   -1.86820696   12.29278657    7.08720639   2      38  H
   -2.74783183   13.38227020    8.20497388   2      39  H
   -3.67682436   12.32309210    7.05966044   2      40  H
    0.24792683    6.26184389    7.53717472   2      41  H
   -1.73356082    7.00638329   11.33061062   2      42  H
    0.09610298    3.81682895    7.92276822   2      43  H
   -1.88008637    4.55376453   11.73584777   2      44  H
   -1.58365621   12.77417785   10.62162606   2      45  H
    1.28541213   12.68337998    7.35995133   2      46  H
   -1.24672467   15.21459081   10.87354204   2      47  H
    1.64504041   15.13193903    7.61445987   2      48  H
   -1.53031523   17.53314476   10.47405866   2      49  H
   -0.16783118   17.18593609   11.63839749   2      50  H
   -0.23218184   18.75049331   10.74838295   2      51  H
    0.66396374    1.66594635    8.71435705   2      52  H
   -0.97635231    1.68180482    7.91347245   2      53  H
   -0.53733904    0.37221041    9.07151099   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:     2
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  156   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3      11:  169    1:   37   47:  180
           4       1:    5    1:   38   43:   46
           5       1:  155   41:   49    1:   38
           6     170:  175    1:   27   47:  180
           7       1:  152   50:   58   39:   42
           8     170:  175    1:   29   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  169    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  155   38:   47   47:  180
          14     156:  169   38:   47   47:  180
          15     156:  168   41:   49    1:   38
          16     176:  180    1:   29   43:   46
          17     151:  161   48:   57   43:   47
          18       1:  156   39:   47   43:   46
          19     162:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     152:  161   48:   63   48:  180
          23     169:  175   36:   49    1:   38
          24     153:  165   50:   58   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  169   39:   47   43:   46
          28       7:  161   64:  180   48:  180
          29     162:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     176:  180   36:   49    1:   38
          32     157:  168   41:   49   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35       1:    4   58:  180   43:   47
          36     170:  175   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     170:  175   28:   47   47:  180
          39       1:    5   59:  180   39:   42
          40     175:  180   33:   49   39:   42
          41     176:  180   28:   47   47:  180
          42       5:  161   58:  180   43:   47
          43     176:  180   59:  180   39:   42
          44     169:  174   33:   49   39:   42
          45       1:   10    1:   37   47:  180
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     162:  171   48:   57   43:   46
          49       1:  150   48:   57   43:   47
          50     176:  180   58:  180   43:   46
          51     172:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53     166:  175   58:  180    1:   38
          54     162:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     176:  180   30:   47   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63       1:    5    1:   40   39:   42
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     155:  169   31:   50    1:   36
           2       9:  154    1:   34   37:   44
           3       1:   18   35:   50   37:   44
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8       1:   15   51:   67   36:   44
           9     138:  158   37:   51   45:   51
          10      19:  154   35:   50   37:   44
          11       9:  158    1:   36   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   36
          16       1:    8    1:   34   37:   44
          17       7:  154    1:   28    1:   36
          18       1:   12   52:   70   45:   55
          19       1:  137   37:   51   45:   51
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     166:  180   51:   68   37:   44
          25       1:   11   68:  180    1:   35
          26     172:  180    1:   30   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  154   29:   50    1:   36
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   28    1:   36
          32     151:  165   51:   68   37:   44
          33      12:  150   68:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     168:  180   31:   50   37:   44
          37     174:  180   73:  180   52:  180
          38      13:  148   52:   70   45:   55
          39       1:    9   51:   67    1:   35
          40     155:  167   31:   50   37:   44
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     170:  180   29:   51   45:   52
          49     155:  174    1:   30    1:   36
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   67    1:   35
          54      16:  150   51:   67   36:   44
          55     155:  171    1:   30   37:   44
          56     172:  180    1:   28   45:   52
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   212 x    65 x    60 =      826800
PhiOnMesh: Number of (b)points on node 0 =                 5616
PhiOnMesh: nlist on node 0 =                60708

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.0870    -5648.4352    -5648.4352  0.02240 -2.8279
   scf:    2    -5649.1500    -5649.0316    -5649.0316  0.03941 -3.1984
   scf:    3    -5649.0699    -5648.7176    -5648.7176  0.01596 -2.9724
   scf:    4    -5649.0692    -5649.0095    -5649.0095  0.00642 -2.9309
   scf:    5    -5649.0690    -5649.0408    -5649.0408  0.00323 -2.9129
   scf:    6    -5649.0678    -5649.0676    -5649.0676  0.00196 -2.9382
   scf:    7    -5649.0678    -5649.0691    -5649.0691  0.00171 -2.9389
   scf:    8    -5649.0677    -5649.0787    -5649.0787  0.00056 -2.9359
   scf:    9    -5649.0677    -5649.0788    -5649.0788  0.00056 -2.9352
   scf:   10    -5649.0677    -5649.0760    -5649.0760  0.00056 -2.9355
   scf:   11    -5649.0677    -5649.0749    -5649.0749  0.00051 -2.9357
   scf:   12    -5649.0677    -5649.0700    -5649.0700  0.00018 -2.9349
   scf:   13    -5649.0677    -5649.0697    -5649.0697  0.00017 -2.9346
   scf:   14    -5649.0677    -5649.0682    -5649.0682  0.00009 -2.9341

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008801
SCF cycle converged after   14 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.0677

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.012624    0.009313    0.003345
----------------------------------------
   Max    0.576273
   Res    0.178101    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.576273    constrained

Stress-tensor-Voigt (kbar):       -0.16       -0.20       -0.08        0.01        0.00        0.05
(Free)E + p*V (eV/cell)    -5643.1880
Target enthalpy (eV/cell)    -5649.0677
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.289   0.610   0.422   0.751   0.159   0.529   0.195   0.712
              0.042   0.033   0.004   0.014   0.038
   2  3.805   0.291   0.608   0.357   0.758   0.225   0.576   0.198   0.664
              0.048   0.026   0.006   0.018   0.031
   3  3.980   0.433   0.547   0.449   0.705   0.445   0.481   0.253   0.498
              0.050   0.030   0.007   0.035   0.047
   4  3.989   0.428   0.548   0.470   0.689   0.490   0.465   0.253   0.469
              0.054   0.029   0.009   0.038   0.048
   5  4.147   0.513   0.493   0.559   0.732   0.581   0.406   0.251   0.368
              0.064   0.039   0.014   0.056   0.069
   6  3.943   0.378   0.584   0.369   0.697   0.274   0.569   0.278   0.608
              0.049   0.038   0.007   0.041   0.049
   8  4.115   0.502   0.498   0.496   0.696   0.619   0.487   0.262   0.311
              0.067   0.039   0.028   0.050   0.059
  10  3.906   0.355   0.593   0.316   0.630   0.364   0.579   0.329   0.558
              0.051   0.041   0.018   0.030   0.044
  11  3.805   0.299   0.604   0.134   0.704   0.487   0.726   0.258   0.472
              0.032   0.015   0.010   0.026   0.037
  12  3.771   0.274   0.615   0.274   0.697   0.336   0.633   0.240   0.571
              0.048   0.022   0.015   0.018   0.027
  13  3.809   0.301   0.601   0.132   0.700   0.527   0.733   0.249   0.440
              0.029   0.013   0.011   0.028   0.044
  14  3.775   0.269   0.618   0.472   0.659   0.183   0.482   0.277   0.688
              0.034   0.031   0.007   0.013   0.042
  15  3.537  -0.074   0.822   0.380   0.282   0.085   0.508   0.574   0.800
              0.017   0.029   0.035   0.034   0.047
  16  3.947   0.402   0.564   0.454   0.477   0.611   0.482   0.459   0.319
              0.031   0.050   0.042   0.025   0.031
  17  3.797   0.298   0.609   0.442   0.247   0.621   0.515   0.632   0.303
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.294   0.615   0.326   0.332   0.610   0.597   0.572   0.306
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.285   0.606   0.358   0.368   0.660   0.575   0.544   0.293
              0.029   0.043   0.024   0.013   0.016
  20  3.812   0.299   0.601   0.469   0.260   0.637   0.495   0.623   0.304
              0.033   0.037   0.024   0.011   0.019
  21  3.887   0.361   0.595   0.270   0.417   0.582   0.613   0.516   0.341
              0.045   0.048   0.045   0.025   0.030
  22  3.941   0.400   0.572   0.453   0.493   0.558   0.482   0.425   0.373
              0.035   0.047   0.036   0.025   0.040
  23  3.784   0.298   0.618   0.398   0.406   0.435   0.540   0.494   0.460
              0.035   0.037   0.022   0.015   0.025
  24  3.800   0.308   0.603   0.391   0.381   0.524   0.548   0.513   0.401
              0.036   0.036   0.020   0.012   0.027
  25  3.824   0.296   0.602   0.429   0.405   0.550   0.522   0.505   0.389
              0.035   0.037   0.019   0.011   0.025
  26  3.809   0.299   0.601   0.427   0.467   0.466   0.522   0.454   0.447
              0.035   0.036   0.021   0.012   0.022
  27  3.890   0.363   0.593   0.271   0.492   0.512   0.608   0.442   0.416
              0.045   0.043   0.040   0.021   0.043
  30  3.380  -0.162   0.884   0.105   0.217   0.159   0.746   0.632   0.693
              0.009   0.012   0.039   0.017   0.028
  31  3.381  -0.162   0.884   0.131   0.228   0.124   0.718   0.622   0.731
              0.008   0.014   0.032   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.240   0.847   0.290   0.027   0.035   0.041
  33  1.243   0.851   0.287   0.032   0.036   0.037
  34  1.238   0.838   0.293   0.043   0.038   0.026
  35  1.241   0.864   0.274   0.035   0.035   0.033
  36  1.243   0.857   0.282   0.046   0.035   0.024
  37  1.242   0.865   0.274   0.022   0.039   0.043
  38  1.182   0.732   0.355   0.025   0.025   0.045
  39  1.180   0.722   0.364   0.028   0.030   0.035
  40  1.180   0.754   0.338   0.023   0.024   0.041
  41  1.237   0.846   0.289   0.025   0.040   0.036
  42  1.239   0.830   0.303   0.033   0.035   0.038
  43  1.245   0.846   0.289   0.037   0.037   0.037
  44  1.243   0.856   0.283   0.025   0.042   0.036
  45  1.230   0.823   0.302   0.029   0.035   0.040
  46  1.231   0.831   0.298   0.029   0.037   0.035
  47  1.243   0.841   0.290   0.033   0.042   0.036
  48  1.243   0.856   0.284   0.028   0.036   0.039
  49  1.178   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.033   0.034   0.032
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.177   0.730   0.348   0.032   0.032   0.036
  53  1.177   0.730   0.348   0.032   0.035   0.032
  54  1.172   0.737   0.339   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.613   0.319   0.739   0.703   0.853   0.361   0.474   0.411   0.627
              0.029   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.057   1.234   0.390   1.304   1.673   0.932   0.059   0.048   0.149
              0.095   0.035   0.026   0.050   0.064
  28  6.072   1.243   0.374   1.066   1.402   1.577   0.094   0.051   0.015
              0.051   0.057   0.047   0.035   0.059
  29  6.072   1.243   0.374   0.972   1.370   1.702   0.119   0.039   0.004
              0.050   0.068   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =      2
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74349189   10.24480705    8.81823054   1       1  C
    0.62485357    8.86146874    8.93291682   1       2  C
   -0.38842047   11.09015841    8.86170219   1       3  C
   -0.63619227    8.26855299    9.15860978   1       4  C
   -1.67832082   10.49140687    8.90196936   1       5  C
   -1.77735926    9.09719748    9.13279617   1       6  C
   -2.82600882   11.27400581    8.65306883   3       7  N
   -4.08156387   10.94800453    9.19109204   1       8  C
   -3.33424188    8.26289997    9.26600944   4       9  S
   -4.41832744    9.62156742    9.54926452   1      10  C
   -5.05511051   11.95466972    9.34531616   1      11  C
   -6.33375194   11.63976371    9.83873439   1      12  C
   -5.68996830    9.31419292   10.04911731   1      13  C
   -6.65574568   10.32694183   10.18942323   1      14  C
   -2.77842781   12.38042892    7.71358212   1      15  C
   -0.74304927    6.80563101    9.39424000   1      16  C
   -0.21736083    5.88853195    8.46613669   1      17  C
   -1.34565703    6.30571001   10.57355718   1      18  C
   -0.30629879    4.50416760    8.68259867   1      19  C
   -1.42299489    4.93108695   10.80521314   1      20  C
   -0.91349041    4.01679121    9.85419008   1      21  C
   -0.18696536   12.55447759    8.96599670   1      22  C
   -0.88651339   13.29502993    9.94326875   1      23  C
    0.73488420   13.23477014    8.14247055   1      24  C
   -0.69227068   14.67570334   10.08860677   1      25  C
    0.93297344   14.61185957    8.27635808   1      26  C
    0.22016833   15.34597953    9.25138947   1      27  C
    0.57620206   17.07053215    9.31038598   4      28  S
   -1.10901205    2.31568099   10.27128131   4      29  S
   -0.44625794   17.66439948   10.67552851   1      30  C
   -0.41777479    1.45133734    8.84524552   1      31  C
    1.74114499   10.70609701    8.78136670   2      32  H
    1.52154786    8.22632114    8.94381776   2      33  H
   -4.81433843   12.99965598    9.10204313   2      34  H
   -7.07169569   12.44539020    9.95711620   2      35  H
   -5.93066990    8.27259359   10.31977728   2      36  H
   -7.65225000   10.07741222   10.57713225   2      37  H
   -1.86907202   12.29285267    7.08807162   2      38  H
   -2.74788392   13.38063792    8.20467225   2      39  H
   -3.67563988   12.32275385    7.06069476   2      40  H
    0.24733005    6.26127281    7.53835948   2      41  H
   -1.73307741    7.00564514   11.33011178   2      42  H
    0.09545165    3.81781108    7.92376916   2      43  H
   -1.87944018    4.55414718   11.73465605   2      44  H
   -1.58283353   12.77474221   10.62112244   2      45  H
    1.28466505   12.68419145    7.36089556   2      46  H
   -1.24588079   15.21378839   10.87244501   2      47  H
    1.64409874   15.13133848    7.61524660   2      48  H
   -1.52897872   17.53340965   10.47404049   2      49  H
   -0.16788347   17.18657532   11.63703550   2      50  H
   -0.23243524   18.74910165   10.74826434   2      51  H
    0.66242638    1.66565325    8.71486590   2      52  H
   -0.97593347    1.68155555    7.91487472   2      53  H
   -0.53723403    0.37338411    9.07135273   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:     3
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  156   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3      11:  169    1:   37   47:  180
           4       1:    5    1:   38   43:   46
           5       1:  156   41:   49    1:   38
           6     170:  175    1:   27   47:  180
           7       1:  152   50:   58   39:   42
           8     170:  175    1:   29   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  169    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  155   38:   47   47:  180
          14     156:  169   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     176:  180    1:   29   43:   46
          17     151:  161   48:   57   43:   47
          18       1:  156   39:   47   43:   46
          19     162:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     152:  161   48:   63   48:  180
          23     169:  175   36:   49    1:   38
          24     153:  165   50:   58   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  169   39:   47   43:   46
          28       7:  161   64:  180   48:  180
          29     162:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     176:  180   36:   49    1:   38
          32     157:  168   41:   49   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35       1:    4   58:  180   43:   47
          36     170:  175   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     170:  175   28:   47   47:  180
          39       1:    5   59:  180   39:   42
          40     175:  180   33:   49   39:   42
          41     176:  180   28:   47   47:  180
          42       5:  161   58:  180   43:   47
          43     176:  180   59:  180   39:   42
          44     169:  174   33:   49   39:   42
          45       1:   10    1:   37   47:  180
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     162:  171   48:   57   43:   46
          49       1:  150   48:   57   43:   47
          50     176:  180   58:  180   43:   46
          51     172:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53     166:  175   58:  180    1:   38
          54     162:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     176:  180   30:   47   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63       1:    5    1:   40   39:   42
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     155:  169   31:   50    1:   36
           2       9:  154    1:   34   37:   44
           3       1:   18   35:   50   37:   44
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8       1:   15   51:   67   36:   44
           9     138:  158   37:   51   45:   51
          10      19:  154   35:   50   37:   44
          11       9:  158    1:   36   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   36
          16       1:    8    1:   34   37:   44
          17       7:  154    1:   28    1:   36
          18       1:   12   52:   70   45:   55
          19       1:  137   37:   51   45:   51
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     166:  180   51:   68   37:   44
          25       1:   11   68:  180    1:   35
          26     172:  180    1:   30   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  154   29:   50    1:   36
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   28    1:   36
          32     151:  165   51:   68   37:   44
          33      12:  150   68:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     168:  180   31:   50   37:   44
          37     174:  180   73:  180   52:  180
          38      13:  148   52:   70   45:   55
          39       1:    9   51:   67    1:   35
          40     155:  167   31:   50   37:   44
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     170:  180   29:   51   45:   52
          49     155:  174    1:   30    1:   36
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   67    1:   35
          54      16:  150   51:   67   36:   44
          55     155:  171    1:   30   37:   44
          56     172:  180    1:   28   45:   52
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   212 x    65 x    60 =      826800
PhiOnMesh: Number of (b)points on node 0 =                 5616
PhiOnMesh: nlist on node 0 =                60683

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.0774    -5649.2605    -5649.2605  0.00733 -3.0053
   scf:    2    -5649.0839    -5649.0720    -5649.0720  0.01182 -2.8849
   scf:    3    -5649.0758    -5649.1777    -5649.1777  0.00493 -2.9586
   scf:    4    -5649.0757    -5649.0887    -5649.0887  0.00121 -2.9789
   scf:    5    -5649.0757    -5649.0778    -5649.0778  0.00105 -2.9739
   scf:    6    -5649.0756    -5649.0739    -5649.0739  0.00064 -2.9693
   scf:    7    -5649.0756    -5649.0743    -5649.0743  0.00057 -2.9696
   scf:    8    -5649.0756    -5649.0747    -5649.0747  0.00012 -2.9715
   scf:    9    -5649.0756    -5649.0745    -5649.0745  0.00012 -2.9713
   scf:   10    -5649.0756    -5649.0742    -5649.0742  0.00011 -2.9705
   scf:   11    -5649.0756    -5649.0743    -5649.0743  0.00010 -2.9706
   scf:   12    -5649.0756    -5649.0750    -5649.0750  0.00005 -2.9710

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00004789
SCF cycle converged after   12 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.0756

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.005731    0.014418   -0.001594
----------------------------------------
   Max    0.291840
   Res    0.110012    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.291840    constrained

Stress-tensor-Voigt (kbar):       -0.18       -0.22       -0.08        0.01        0.00        0.05
(Free)E + p*V (eV/cell)    -5642.6193
Target enthalpy (eV/cell)    -5649.0756
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.288   0.610   0.422   0.751   0.159   0.529   0.196   0.713
              0.042   0.033   0.004   0.014   0.038
   2  3.806   0.291   0.608   0.357   0.758   0.225   0.575   0.198   0.665
              0.047   0.026   0.006   0.018   0.031
   3  3.981   0.433   0.547   0.450   0.705   0.444   0.481   0.253   0.498
              0.050   0.031   0.007   0.035   0.047
   4  3.990   0.428   0.548   0.471   0.689   0.490   0.465   0.253   0.469
              0.054   0.029   0.009   0.038   0.048
   5  4.149   0.517   0.491   0.560   0.735   0.582   0.405   0.249   0.367
              0.064   0.039   0.014   0.056   0.069
   6  3.942   0.378   0.585   0.368   0.698   0.272   0.569   0.278   0.611
              0.049   0.038   0.007   0.041   0.049
   8  4.117   0.505   0.496   0.497   0.698   0.621   0.486   0.261   0.310
              0.067   0.039   0.028   0.050   0.059
  10  3.906   0.355   0.593   0.315   0.630   0.361   0.580   0.329   0.560
              0.051   0.041   0.018   0.030   0.044
  11  3.805   0.297   0.605   0.134   0.703   0.486   0.726   0.259   0.474
              0.032   0.015   0.010   0.026   0.037
  12  3.771   0.274   0.615   0.275   0.697   0.335   0.631   0.240   0.573
              0.048   0.022   0.015   0.018   0.027
  13  3.808   0.299   0.601   0.131   0.699   0.526   0.735   0.250   0.441
              0.029   0.013   0.011   0.029   0.045
  14  3.775   0.269   0.618   0.472   0.659   0.183   0.482   0.276   0.689
              0.034   0.031   0.007   0.013   0.043
  15  3.532  -0.081   0.826   0.379   0.280   0.083   0.508   0.574   0.802
              0.017   0.029   0.034   0.033   0.047
  16  3.947   0.402   0.564   0.454   0.477   0.611   0.482   0.459   0.318
              0.031   0.051   0.042   0.025   0.031
  17  3.797   0.296   0.610   0.441   0.247   0.620   0.517   0.633   0.303
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.293   0.615   0.325   0.332   0.609   0.599   0.573   0.306
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.285   0.607   0.357   0.369   0.660   0.576   0.544   0.293
              0.029   0.043   0.024   0.013   0.016
  20  3.812   0.298   0.601   0.468   0.260   0.637   0.496   0.623   0.305
              0.033   0.038   0.024   0.011   0.019
  21  3.887   0.360   0.596   0.268   0.416   0.582   0.615   0.516   0.342
              0.045   0.048   0.045   0.025   0.029
  22  3.941   0.400   0.572   0.453   0.494   0.559   0.482   0.425   0.373
              0.035   0.047   0.036   0.025   0.040
  23  3.785   0.297   0.618   0.398   0.405   0.435   0.542   0.494   0.460
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.306   0.604   0.390   0.381   0.524   0.549   0.514   0.401
              0.036   0.037   0.020   0.012   0.027
  25  3.824   0.295   0.602   0.428   0.406   0.551   0.523   0.505   0.388
              0.035   0.037   0.018   0.011   0.025
  26  3.810   0.299   0.601   0.426   0.468   0.466   0.524   0.454   0.447
              0.035   0.036   0.021   0.012   0.022
  27  3.889   0.362   0.594   0.269   0.491   0.511   0.611   0.443   0.416
              0.045   0.043   0.040   0.021   0.043
  30  3.380  -0.165   0.886   0.104   0.217   0.159   0.748   0.633   0.694
              0.009   0.012   0.039   0.017   0.028
  31  3.380  -0.165   0.886   0.130   0.228   0.123   0.719   0.622   0.733
              0.008   0.014   0.032   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.240   0.847   0.290   0.027   0.035   0.041
  33  1.243   0.852   0.287   0.032   0.036   0.037
  34  1.239   0.839   0.293   0.043   0.038   0.026
  35  1.241   0.864   0.274   0.035   0.035   0.033
  36  1.244   0.858   0.282   0.046   0.035   0.024
  37  1.243   0.865   0.274   0.022   0.039   0.043
  38  1.182   0.731   0.356   0.025   0.025   0.045
  39  1.180   0.720   0.366   0.028   0.030   0.035
  40  1.180   0.753   0.339   0.023   0.024   0.041
  41  1.237   0.846   0.289   0.025   0.041   0.036
  42  1.239   0.830   0.303   0.033   0.035   0.038
  43  1.246   0.846   0.289   0.037   0.037   0.037
  44  1.243   0.856   0.284   0.025   0.042   0.037
  45  1.230   0.824   0.302   0.029   0.035   0.040
  46  1.231   0.831   0.299   0.029   0.037   0.035
  47  1.243   0.842   0.290   0.033   0.042   0.036
  48  1.243   0.856   0.284   0.028   0.036   0.039
  49  1.178   0.730   0.349   0.032   0.031   0.036
  50  1.176   0.728   0.350   0.033   0.034   0.032
  51  1.171   0.735   0.340   0.034   0.030   0.032
  52  1.177   0.729   0.349   0.032   0.032   0.036
  53  1.177   0.729   0.349   0.032   0.035   0.032
  54  1.172   0.737   0.339   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.612   0.317   0.741   0.704   0.852   0.356   0.473   0.411   0.632
              0.029   0.016   0.021   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.056   1.228   0.392   1.306   1.667   0.930   0.060   0.050   0.150
              0.095   0.035   0.026   0.051   0.065
  28  6.071   1.241   0.375   1.066   1.400   1.575   0.095   0.052   0.016
              0.052   0.057   0.047   0.035   0.059
  29  6.071   1.241   0.375   0.972   1.370   1.699   0.119   0.040   0.005
              0.051   0.068   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization    1.  Mean atomic displacement =    0.0089

                     ====================================
                        Begin CG opt. move =      3
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74706193   10.24568752    8.81889320   1       1  C
    0.62920321    8.85998904    8.93396056   1       2  C
   -0.38756673   11.08538457    8.86394610   1       3  C
   -0.63201105    8.27307603    9.16023001   1       4  C
   -1.68019796   10.49332375    8.89936881   1       5  C
   -1.77615243    9.09567529    9.13220635   1       6  C
   -2.82617814   11.27057631    8.65006641   3       7  N
   -4.07955670   10.95309976    9.19019794   1       8  C
   -3.33768809    8.25375623    9.26049631   4       9  S
   -4.42012931    9.62022753    9.54915095   1      10  C
   -5.05781194   11.95515870    9.34943613   1      11  C
   -6.33673230   11.64325836    9.83900333   1      12  C
   -5.69241316    9.31685874   10.05232594   1      13  C
   -6.66033400   10.32514989   10.19133896   1      14  C
   -2.77888878   12.37862562    7.71334010   1      15  C
   -0.74286289    6.80937309    9.39442625   1      16  C
   -0.21821701    5.88785530    8.46399219   1      17  C
   -1.34379844    6.30533111   10.57584656   1      18  C
   -0.30459003    4.50330523    8.68065611   1      19  C
   -1.42350409    4.93250169   10.80650419   1      20  C
   -0.91455511    4.01404030    9.85518952   1      21  C
   -0.18796341   12.55067134    8.96711511   1      22  C
   -0.88571163   13.29510525    9.94534223   1      23  C
    0.73538606   13.23613398    8.14021103   1      24  C
   -0.69321446   14.67496289   10.09116320   1      25  C
    0.93432425   14.61160744    8.27548889   1      26  C
    0.22204185   15.34899266    9.25062877   1      27  C
    0.58053777   17.08083122    9.30769128   4      28  S
   -1.11181956    2.30703332   10.27726080   4      29  S
   -0.44582531   17.66528070   10.67517538   1      30  C
   -0.41786197    1.45052737    8.84561737   1      31  C
    1.74625050   10.70807900    8.78015797   2      32  H
    1.52636813    8.22310207    8.94348546   2      33  H
   -4.81313559   13.00290779    9.10065652   2      34  H
   -7.07649420   12.44919850    9.95732842   2      35  H
   -5.93079847    8.26883226   10.32045294   2      36  H
   -7.65824373   10.07653367   10.57916889   2      37  H
   -1.86759202   12.29259089    7.08591849   2      38  H
   -2.74775011   13.38366678    8.20410309   2      39  H
   -3.67850760   12.32416707    7.05783972   2      40  H
    0.24881830    6.26303115    7.53517447   2      41  H
   -1.73478334    7.00859179   11.33184052   2      42  H
    0.09749057    3.81451854    7.92092673   2      43  H
   -1.88146444    4.55263487   11.73823788   2      44  H
   -1.58564105   12.77264203   10.62261505   2      45  H
    1.28638076   12.68179941    7.35867585   2      46  H
   -1.24802663   15.21625060   10.87521094   2      47  H
    1.64748240   15.13378823    7.61257214   2      48  H
   -1.53238275   17.53255521   10.47427232   2      49  H
   -0.16811794   17.18499313   11.64029702   2      50  H
   -0.23212937   18.75261950   10.74891543   2      51  H
    0.66601432    1.66635797    8.71333362   2      52  H
   -0.97664336    1.68215414    7.91123232   2      53  H
   -0.53732746    0.37001872    9.07132996   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:     4
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  152   50:   58   39:   42
           2       6:  168    1:   40   39:   42
           3      12:  169    1:   37   47:  180
           4       1:    5    1:   38   43:   46
           5       1:   11    1:   37   47:  180
           6     170:  175    1:   27   47:  180
           7     177:  180    1:   35    1:   38
           8     170:  175    1:   29   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  169    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  155   38:   47   47:  180
          14     156:  169   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     176:  180    1:   29   43:   46
          17     151:  161   48:   57   43:   47
          18       1:  156   41:   49   39:   42
          19     162:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  156   41:   49    1:   38
          22     152:  161   48:   63   48:  180
          23     169:  175   36:   49    1:   38
          24     153:  165   50:   58   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  169   39:   47   43:   46
          28       7:  161   64:  180   48:  180
          29     162:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     176:  180   36:   49    1:   38
          32     157:  168   41:   49   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35       1:    4   58:  180   43:   47
          36     170:  175   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     170:  175   28:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   33:   49   39:   42
          41     176:  180   28:   47   47:  180
          42       5:  161   58:  180   43:   47
          43       1:    5   59:  180   39:   42
          44     169:  174   33:   49   39:   42
          45       1:  151   50:   58    1:   38
          46     169:  176    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     162:  171   48:   57   43:   46
          49       1:  150   48:   57   43:   47
          50     176:  180   58:  180   43:   46
          51     176:  180   30:   47   43:   46
          52       1:    6   64:  180   48:  180
          53     166:  175   58:  180    1:   38
          54     162:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     172:  180   48:   57   43:   46
          57       1:    4    1:   40    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:  156   39:   47   43:   46
          63       1:    5    1:   40   39:   42
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     155:  169   31:   50    1:   36
           2       9:  154    1:   34   37:   44
           3       1:   18   35:   50   37:   44
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8       1:   15   51:   67   36:   44
           9     138:  158   37:   51   45:   51
          10      19:  154   35:   50   37:   44
          11       9:  158    1:   36   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   36
          16       1:    8    1:   34   37:   44
          17       7:  154    1:   28    1:   36
          18       1:   12   52:   70   45:   55
          19       1:  137   37:   51   45:   51
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     166:  180   51:   68   37:   44
          25       1:   11   68:  180    1:   35
          26     172:  180    1:   30   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  154   29:   50    1:   36
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   28    1:   36
          32     151:  165   51:   68   37:   44
          33      12:  150   68:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     168:  180   31:   50   37:   44
          37     174:  180   73:  180   52:  180
          38      13:  148   52:   70   45:   55
          39       1:    9   51:   67    1:   35
          40     155:  167   31:   50   37:   44
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     170:  180   29:   51   45:   52
          49     155:  174    1:   30    1:   36
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   67    1:   35
          54      16:  150   51:   67   36:   44
          55     155:  171    1:   30   37:   44
          56     172:  180    1:   28   45:   52
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   208 x    65 x    60 =      811200
PhiOnMesh: Number of (b)points on node 0 =                 5472
PhiOnMesh: nlist on node 0 =                50930

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1074    -5648.5896    -5648.5896  0.00931 -2.9229
   scf:    2    -5649.1428    -5649.0860    -5649.0860  0.02227 -3.3223
   scf:    3    -5649.1016    -5648.7704    -5648.7704  0.00465 -3.0462
   scf:    4    -5649.1014    -5649.0271    -5649.0271  0.00195 -3.0395
   scf:    5    -5649.1015    -5649.0653    -5649.0653  0.00193 -3.0413
   scf:    6    -5649.1012    -5649.0941    -5649.0941  0.00163 -3.0438
   scf:    7    -5649.1012    -5649.0937    -5649.0937  0.00145 -3.0421
   scf:    8    -5649.1012    -5649.0942    -5649.0942  0.00070 -3.0367
   scf:    9    -5649.1012    -5649.1066    -5649.1066  0.00024 -3.0391
   scf:   10    -5649.1012    -5649.1072    -5649.1072  0.00018 -3.0396
   scf:   11    -5649.1012    -5649.1041    -5649.1041  0.00012 -3.0406
   scf:   12    -5649.1012    -5649.1026    -5649.1026  0.00010 -3.0401
   scf:   13    -5649.1012    -5649.1022    -5649.1022  0.00008 -3.0400

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008027
SCF cycle converged after   13 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1012

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.000023    0.003397   -0.003267
----------------------------------------
   Max    0.244276
   Res    0.073973    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.244276    constrained

Stress-tensor-Voigt (kbar):       -0.14       -0.16       -0.04        0.02       -0.01        0.03
(Free)E + p*V (eV/cell)    -5644.7018
Target enthalpy (eV/cell)    -5649.1012
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.290   0.609   0.423   0.752   0.160   0.527   0.195   0.712
              0.042   0.033   0.004   0.014   0.038
   2  3.806   0.292   0.608   0.358   0.758   0.225   0.574   0.198   0.665
              0.047   0.026   0.006   0.018   0.031
   3  3.982   0.432   0.547   0.449   0.705   0.444   0.482   0.253   0.499
              0.050   0.030   0.007   0.036   0.047
   4  3.991   0.427   0.548   0.470   0.687   0.490   0.466   0.254   0.470
              0.054   0.029   0.009   0.038   0.048
   5  4.151   0.518   0.491   0.560   0.734   0.585   0.405   0.249   0.366
              0.063   0.039   0.014   0.056   0.069
   6  3.942   0.383   0.583   0.370   0.702   0.275   0.566   0.274   0.606
              0.049   0.037   0.007   0.041   0.048
   8  4.118   0.507   0.495   0.498   0.700   0.623   0.484   0.259   0.310
              0.067   0.039   0.028   0.050   0.059
  10  3.907   0.361   0.591   0.316   0.635   0.366   0.576   0.324   0.555
              0.050   0.041   0.018   0.030   0.043
  11  3.806   0.300   0.604   0.139   0.702   0.485   0.722   0.260   0.475
              0.032   0.015   0.010   0.026   0.037
  12  3.773   0.276   0.614   0.277   0.699   0.335   0.629   0.239   0.573
              0.048   0.022   0.015   0.018   0.027
  13  3.809   0.301   0.601   0.133   0.699   0.527   0.732   0.250   0.440
              0.029   0.013   0.011   0.029   0.045
  14  3.776   0.271   0.617   0.474   0.660   0.183   0.480   0.275   0.689
              0.034   0.031   0.007   0.013   0.043
  15  3.534  -0.073   0.822   0.379   0.282   0.086   0.507   0.573   0.798
              0.017   0.029   0.034   0.033   0.047
  16  3.946   0.404   0.564   0.455   0.478   0.613   0.481   0.457   0.316
              0.031   0.050   0.041   0.025   0.031
  17  3.798   0.299   0.609   0.441   0.250   0.622   0.516   0.629   0.302
              0.036   0.037   0.025   0.011   0.022
  18  3.787   0.295   0.614   0.326   0.334   0.609   0.598   0.570   0.306
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.287   0.606   0.357   0.370   0.661   0.576   0.541   0.292
              0.029   0.043   0.024   0.013   0.016
  20  3.813   0.300   0.601   0.468   0.262   0.637   0.495   0.621   0.304
              0.033   0.038   0.024   0.011   0.019
  21  3.888   0.367   0.593   0.270   0.421   0.587   0.611   0.511   0.337
              0.045   0.048   0.044   0.025   0.029
  22  3.941   0.402   0.571   0.454   0.495   0.560   0.481   0.423   0.370
              0.035   0.047   0.036   0.025   0.040
  23  3.786   0.299   0.617   0.398   0.408   0.436   0.541   0.492   0.459
              0.036   0.037   0.022   0.015   0.025
  24  3.800   0.309   0.603   0.389   0.384   0.525   0.549   0.511   0.400
              0.036   0.037   0.020   0.012   0.027
  25  3.824   0.296   0.602   0.428   0.408   0.552   0.522   0.502   0.386
              0.035   0.037   0.018   0.011   0.025
  26  3.810   0.300   0.600   0.427   0.468   0.467   0.523   0.453   0.445
              0.035   0.037   0.021   0.012   0.022
  27  3.891   0.369   0.591   0.271   0.497   0.517   0.606   0.438   0.411
              0.045   0.043   0.040   0.021   0.043
  30  3.381  -0.157   0.882   0.106   0.218   0.161   0.745   0.630   0.691
              0.009   0.012   0.039   0.017   0.028
  31  3.381  -0.158   0.882   0.133   0.228   0.126   0.716   0.620   0.729
              0.008   0.014   0.032   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.846   0.290   0.027   0.035   0.041
  33  1.243   0.851   0.287   0.032   0.036   0.037
  34  1.238   0.839   0.292   0.043   0.038   0.026
  35  1.241   0.863   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.281   0.046   0.034   0.023
  37  1.242   0.864   0.274   0.022   0.039   0.043
  38  1.182   0.731   0.355   0.025   0.025   0.046
  39  1.179   0.721   0.365   0.028   0.030   0.035
  40  1.179   0.754   0.338   0.023   0.024   0.041
  41  1.237   0.846   0.289   0.025   0.040   0.036
  42  1.238   0.830   0.302   0.033   0.034   0.038
  43  1.245   0.846   0.289   0.037   0.037   0.037
  44  1.242   0.856   0.283   0.025   0.042   0.036
  45  1.229   0.824   0.302   0.029   0.035   0.040
  46  1.231   0.831   0.298   0.029   0.037   0.035
  47  1.242   0.841   0.290   0.033   0.042   0.036
  48  1.242   0.856   0.283   0.028   0.036   0.039
  49  1.177   0.731   0.347   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.032
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.177   0.731   0.347   0.032   0.032   0.036
  53  1.177   0.730   0.347   0.032   0.035   0.032
  54  1.172   0.737   0.339   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.606   0.309   0.745   0.700   0.846   0.350   0.476   0.415   0.638
              0.029   0.016   0.022   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.057   1.234   0.390   1.304   1.672   0.933   0.059   0.048   0.148
              0.095   0.035   0.026   0.050   0.064
  28  6.071   1.245   0.374   1.066   1.401   1.575   0.094   0.052   0.016
              0.051   0.057   0.047   0.035   0.059
  29  6.071   1.245   0.374   0.973   1.369   1.701   0.118   0.040   0.004
              0.050   0.068   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =      4
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.75277399   10.24709626    8.81995347   1       1  C
    0.63616263    8.85762152    8.93563055   1       2  C
   -0.38620073   11.07774642    8.86753636   1       3  C
   -0.62532109    8.28031290    9.16282238   1       4  C
   -1.68320139   10.49639076    8.89520795   1       5  C
   -1.77422150    9.09323980    9.13126263   1       6  C
   -2.82644905   11.26508912    8.64526253   3       7  N
   -4.07634525   10.96125211    9.18876738   1       8  C
   -3.34320203    8.23912625    9.25167530   4       9  S
   -4.42301229    9.61808372    9.54896922   1      10  C
   -5.06213423   11.95594107    9.35602808   1      11  C
   -6.34150087   11.64884980    9.83943364   1      12  C
   -5.69632492    9.32112404   10.05745975   1      13  C
   -6.66767531   10.32228278   10.19440414   1      14  C
   -2.77962632   12.37574034    7.71295287   1      15  C
   -0.74256467    6.81536041    9.39472425   1      16  C
   -0.21958691    5.88677266    8.46056099   1      17  C
   -1.34082469    6.30472488   10.57950959   1      18  C
   -0.30185603    4.50192542    8.67754801   1      19  C
   -1.42431882    4.93476527   10.80856986   1      20  C
   -0.91625862    4.00963884    9.85678863   1      21  C
   -0.18956028   12.54458133    8.96890456   1      22  C
   -0.88442881   13.29522576    9.94865979   1      23  C
    0.73618904   13.23831613    8.13659580   1      24  C
   -0.69472451   14.67377817   10.09525348   1      25  C
    0.93648554   14.61120403    8.27409819   1      26  C
    0.22503946   15.35381367    9.24941165   1      27  C
    0.58747490   17.09730974    9.30337975   4      28  S
   -1.11631158    2.29319704   10.28682797   4      29  S
   -0.44513309   17.66669066   10.67461038   1      30  C
   -0.41800147    1.44923142    8.84621234   1      31  C
    1.75441932   10.71125019    8.77822401   2      32  H
    1.53408058    8.21795156    8.94295378   2      33  H
   -4.81121103   13.00811068    9.09843793   2      34  H
   -7.08417180   12.45529179    9.95766798   2      35  H
   -5.93100419    8.26281413   10.32153399   2      36  H
   -7.66783370   10.07512798   10.58242752   2      37  H
   -1.86522403   12.29217205    7.08247349   2      38  H
   -2.74753601   13.38851295    8.20319243   2      39  H
   -3.68309595   12.32642822    7.05327165   2      40  H
    0.25119950    6.26584449    7.53007845   2      41  H
   -1.73751283    7.01330643   11.33460649   2      42  H
    0.10075283    3.80925046    7.91637885   2      43  H
   -1.88470324    4.55021519   11.74396882   2      44  H
   -1.59013309   12.76928174   10.62500324   2      45  H
    1.28912589   12.67797215    7.35512433   2      46  H
   -1.25145997   15.22019013   10.87963644   2      47  H
    1.65289625   15.13770782    7.60829300   2      48  H
   -1.53782920   17.53118810   10.47464325   2      49  H
   -0.16849310   17.18246162   11.64551546   2      50  H
   -0.23163999   18.75824805   10.74995717   2      51  H
    0.67175502    1.66748552    8.71088196   2      52  H
   -0.97777917    1.68311188    7.90540450   2      53  H
   -0.53747694    0.36463408    9.07129352   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:     5
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Note: For starting DM, Qtot, Tr[D*S] =        154.00000000        153.83754586
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  152   50:   58   39:   42
           2       6:  168    1:   40   39:   42
           3      13:  169    1:   37   47:  180
           4       1:    5    1:   38   43:   46
           5       1:   12    1:   37   47:  180
           6     170:  175    1:   27   47:  180
           7     177:  180    1:   35    1:   38
           8     170:  175    1:   29   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  169    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  155   38:   47   47:  180
          14     156:  169   38:   47   47:  180
          15     156:  168   41:   49    1:   38
          16     176:  180    1:   29   43:   46
          17     151:  161   48:   57   43:   47
          18       1:  155   41:   49   39:   42
          19     162:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  155   41:   49    1:   38
          22     152:  161   48:   63   48:  180
          23     169:  175   36:   49    1:   38
          24     156:  169   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     153:  165   50:   58   39:   42
          28       7:  161   64:  180   48:  180
          29     162:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     176:  180   36:   49    1:   38
          32     156:  168   41:   49   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35       1:    4   58:  180   43:   47
          36     170:  175   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     170:  175   28:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   33:   49   39:   42
          41     176:  180   28:   47   47:  180
          42       5:  161   58:  180   43:   47
          43       1:    5   59:  180   39:   42
          44     169:  174   33:   49   39:   42
          45       1:  151   50:   58    1:   38
          46     169:  176    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     162:  171   48:   57   43:   46
          49       1:  150   48:   57   43:   47
          50     176:  180   58:  180   43:   46
          51     176:  180   30:   47   43:   46
          52       1:    6   64:  180   48:  180
          53     166:  175   58:  180    1:   38
          54     162:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     172:  180   48:   57   43:   46
          57       1:    4    1:   40    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:  155   39:   47   43:   46
          63       1:    5    1:   40   39:   42
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     155:  169   31:   50    1:   36
           2       9:  154    1:   34   37:   44
           3       1:   18   35:   50   37:   44
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8       1:   15   51:   67   36:   44
           9     138:  158   37:   51   45:   51
          10      19:  154   35:   50   37:   44
          11       9:  158    1:   36   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   36
          16       1:    8    1:   34   37:   44
          17       7:  154    1:   28    1:   36
          18       1:   13   52:   70   45:   55
          19       1:  137   37:   51   45:   51
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     172:  180    1:   30   37:   44
          25       1:   11   68:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  154   29:   50    1:   36
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   28    1:   36
          32     166:  180   51:   68   37:   44
          33      12:  150   68:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36     155:  167   31:   50   37:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     168:  180   31:   50   37:   44
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     170:  180   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   67    1:   35
          48     159:  169   29:   51   45:   52
          49     155:  174    1:   30    1:   36
          50     174:  180   69:  180   37:   44
          51     172:  180    1:   28   45:   52
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   67    1:   35
          54      16:  150   51:   67   36:   44
          55     167:  180   51:   60    1:   36
          56     149:  164   52:   69   45:   51
          57     155:  171    1:   30   37:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   36   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   208 x    65 x    60 =      811200
PhiOnMesh: Number of (b)points on node 0 =                 5472
PhiOnMesh: nlist on node 0 =                50986

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.0951    -5648.2769    -5648.2769  0.02438 -2.9705
   scf:    2    -5649.1838    -5649.0417    -5649.0417  0.03602 -2.4301
   scf:    3    -5649.0807    -5648.5697    -5648.5697  0.01586 -3.1712
   scf:    4    -5649.0800    -5648.9263    -5648.9263  0.00472 -3.1572
   scf:    5    -5649.0803    -5649.0289    -5649.0289  0.00308 -3.1575
   scf:    6    -5649.0795    -5649.0684    -5649.0684  0.00256 -3.1605
   scf:    7    -5649.0795    -5649.0678    -5649.0678  0.00227 -3.1580
   scf:    8    -5649.0795    -5649.0670    -5649.0670  0.00104 -3.1492
   scf:    9    -5649.0795    -5649.0864    -5649.0864  0.00026 -3.1539
   scf:   10    -5649.0795    -5649.0864    -5649.0864  0.00023 -3.1543
   scf:   11    -5649.0795    -5649.0803    -5649.0803  0.00008 -3.1558

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00007514
SCF cycle converged after   11 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.0795

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.004290   -0.001345   -0.002678
----------------------------------------
   Max    0.817483
   Res    0.203294    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.817483    constrained

Stress-tensor-Voigt (kbar):       -0.07       -0.05        0.03        0.04       -0.02       -0.01
(Free)E + p*V (eV/cell)    -5647.8538
Target enthalpy (eV/cell)    -5649.0795
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.799   0.293   0.608   0.425   0.752   0.161   0.525   0.194   0.711
              0.042   0.032   0.004   0.014   0.038
   2  3.806   0.293   0.607   0.359   0.758   0.227   0.573   0.197   0.664
              0.047   0.026   0.006   0.018   0.031
   3  3.983   0.432   0.547   0.449   0.705   0.443   0.483   0.255   0.500
              0.050   0.030   0.007   0.036   0.047
   4  3.992   0.425   0.549   0.469   0.684   0.490   0.467   0.257   0.471
              0.054   0.028   0.009   0.038   0.049
   5  4.153   0.519   0.490   0.561   0.733   0.589   0.404   0.250   0.364
              0.063   0.039   0.015   0.057   0.070
   6  3.942   0.391   0.580   0.373   0.708   0.281   0.561   0.269   0.600
              0.049   0.037   0.007   0.040   0.048
   8  4.120   0.511   0.494   0.499   0.703   0.625   0.481   0.257   0.309
              0.066   0.039   0.028   0.050   0.059
  10  3.908   0.371   0.587   0.319   0.643   0.373   0.569   0.317   0.548
              0.050   0.040   0.018   0.029   0.043
  11  3.808   0.303   0.602   0.146   0.701   0.484   0.714   0.261   0.476
              0.033   0.015   0.010   0.026   0.037
  12  3.774   0.280   0.613   0.280   0.703   0.336   0.624   0.237   0.572
              0.048   0.022   0.015   0.019   0.027
  13  3.811   0.304   0.599   0.136   0.699   0.527   0.728   0.249   0.440
              0.029   0.013   0.011   0.029   0.045
  14  3.777   0.274   0.616   0.477   0.663   0.183   0.476   0.273   0.688
              0.033   0.031   0.007   0.013   0.043
  15  3.537  -0.061   0.816   0.380   0.284   0.090   0.504   0.570   0.793
              0.017   0.029   0.034   0.033   0.047
  16  3.946   0.408   0.563   0.457   0.480   0.615   0.478   0.454   0.313
              0.031   0.050   0.041   0.025   0.030
  17  3.799   0.303   0.607   0.441   0.254   0.624   0.515   0.625   0.300
              0.036   0.037   0.025   0.011   0.022
  18  3.788   0.299   0.612   0.327   0.338   0.608   0.598   0.566   0.307
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.358   0.373   0.663   0.574   0.538   0.290
              0.029   0.044   0.023   0.013   0.015
  20  3.814   0.303   0.600   0.469   0.265   0.638   0.494   0.617   0.303
              0.034   0.038   0.024   0.011   0.019
  21  3.891   0.378   0.589   0.274   0.428   0.596   0.604   0.504   0.329
              0.044   0.047   0.044   0.024   0.029
  22  3.941   0.407   0.570   0.455   0.498   0.563   0.479   0.419   0.367
              0.035   0.047   0.036   0.025   0.039
  23  3.788   0.302   0.616   0.398   0.412   0.437   0.541   0.489   0.458
              0.036   0.037   0.022   0.015   0.025
  24  3.801   0.313   0.601   0.389   0.388   0.526   0.549   0.506   0.397
              0.036   0.037   0.019   0.012   0.026
  25  3.824   0.299   0.601   0.428   0.411   0.554   0.522   0.498   0.384
              0.035   0.037   0.018   0.011   0.025
  26  3.811   0.303   0.600   0.428   0.469   0.469   0.522   0.452   0.443
              0.036   0.037   0.020   0.012   0.022
  27  3.894   0.381   0.586   0.276   0.506   0.526   0.598   0.430   0.403
              0.044   0.042   0.039   0.021   0.042
  30  3.383  -0.146   0.877   0.110   0.220   0.164   0.740   0.627   0.686
              0.008   0.012   0.039   0.017   0.028
  31  3.384  -0.145   0.876   0.137   0.229   0.131   0.712   0.617   0.722
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.845   0.290   0.027   0.035   0.041
  33  1.241   0.851   0.287   0.032   0.036   0.037
  34  1.235   0.839   0.290   0.043   0.037   0.026
  35  1.240   0.863   0.274   0.035   0.035   0.033
  36  1.240   0.858   0.279   0.046   0.034   0.023
  37  1.241   0.864   0.274   0.022   0.039   0.043
  38  1.181   0.731   0.354   0.025   0.025   0.046
  39  1.178   0.722   0.363   0.029   0.030   0.035
  40  1.178   0.754   0.337   0.023   0.024   0.041
  41  1.235   0.846   0.288   0.025   0.040   0.036
  42  1.236   0.830   0.300   0.033   0.034   0.038
  43  1.243   0.845   0.288   0.037   0.037   0.037
  44  1.240   0.856   0.281   0.025   0.042   0.036
  45  1.228   0.824   0.300   0.029   0.035   0.040
  46  1.229   0.831   0.297   0.029   0.037   0.035
  47  1.241   0.840   0.290   0.033   0.042   0.036
  48  1.240   0.856   0.281   0.028   0.036   0.039
  49  1.177   0.733   0.345   0.032   0.030   0.036
  50  1.175   0.731   0.346   0.033   0.034   0.031
  51  1.171   0.736   0.338   0.034   0.030   0.032
  52  1.176   0.733   0.345   0.032   0.031   0.036
  53  1.176   0.732   0.345   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.598   0.296   0.752   0.694   0.835   0.339   0.482   0.422   0.649
              0.029   0.016   0.022   0.031   0.030

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.058   1.242   0.387   1.300   1.679   0.936   0.059   0.045   0.145
              0.094   0.035   0.026   0.048   0.062
  28  6.071   1.252   0.371   1.067   1.402   1.576   0.093   0.050   0.015
              0.050   0.055   0.047   0.035   0.059
  29  6.072   1.252   0.371   0.975   1.366   1.704   0.116   0.039   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =      5
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74831174   10.24599575    8.81912519   1       1  C
    0.63072595    8.85947102    8.93432596   1       2  C
   -0.38726784   11.08371332    8.86473166   1       3  C
   -0.63054727    8.27465948    9.16079722   1       4  C
   -1.68085512   10.49399482    8.89845841   1       5  C
   -1.77572994    9.09514240    9.13199986   1       6  C
   -2.82623741   11.26937570    8.64901531   3       7  N
   -4.07885403   10.95488351    9.18988493   1       8  C
   -3.33889455    8.25055516    9.25856625   4       9  S
   -4.42076011    9.61975846    9.54911118   1      10  C
   -5.05875766   11.95532989    9.35087846   1      11  C
   -6.33777567   11.64448178    9.83909749   1      12  C
   -5.69326906    9.31779200   10.05344923   1      13  C
   -6.66194029   10.32452256   10.19200963   1      14  C
   -2.77905015   12.37799432    7.71325537   1      15  C
   -0.74279764    6.81068313    9.39449146   1      16  C
   -0.21851675    5.88761841    8.46324144   1      17  C
   -1.34314778    6.30519847   10.57664804   1      18  C
   -0.30399183    4.50300332    8.67997605   1      19  C
   -1.42368236    4.93299696   10.80695616   1      20  C
   -0.91492784    4.01307725    9.85553941   1      21  C
   -0.18831281   12.54933883    8.96750665   1      22  C
   -0.88543094   13.29513162    9.94606812   1      23  C
    0.73556175   13.23661144    8.13942001   1      24  C
   -0.69354486   14.67470367   10.09205816   1      25  C
    0.93479715   14.61151917    8.27518460   1      26  C
    0.22269773   15.35004751    9.25036246   1      27  C
    0.58205563   17.08443676    9.30674790   4      28  S
   -1.11280242    2.30400591   10.27935412   4      29  S
   -0.44567385   17.66558921   10.67505176   1      30  C
   -0.41789250    1.45024381    8.84574755   1      31  C
    1.74803786   10.70877287    8.77973482   2      32  H
    1.52805563    8.22197513    8.94336913   2      33  H
   -4.81271449   13.00404619    9.10017109   2      34  H
   -7.07817407   12.45053173    9.95740272   2      35  H
   -5.93084348    8.26751548   10.32068947   2      36  H
   -7.66034204   10.07622610   10.57988189   2      37  H
   -1.86707390   12.29249925    7.08516472   2      38  H
   -2.74770326   13.38472713    8.20390384   2      39  H
   -3.67951154   12.32466182    7.05684021   2      40  H
    0.24933931    6.26364671    7.53405945   2      41  H
   -1.73538056    7.00962337   11.33244572   2      42  H
    0.09820436    3.81336587    7.91993165   2      43  H
   -1.88217310    4.55210544   11.73949182   2      44  H
   -1.58662392   12.77190679   10.62313759   2      45  H
    1.28698140   12.68096199    7.35789877   2      46  H
   -1.24877785   15.21711258   10.87617925   2      47  H
    1.64866696   15.13464584    7.61163585   2      48  H
   -1.53357445   17.53225608   10.47435348   2      49  H
   -0.16820003   17.18443923   11.64143883   2      50  H
   -0.23202230   18.75385104   10.74914337   2      51  H
    0.66727040    1.66660468    8.71279719   2      52  H
   -0.97689188    1.68236369    7.90995718   2      53  H
   -0.53736017    0.36884055    9.07132199   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:     6
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  152   50:   58   39:   42
           2       6:  168    1:   40   39:   42
           3      12:  169    1:   37   47:  180
           4       1:    5    1:   38   43:   46
           5       1:   11    1:   37   47:  180
           6     170:  175    1:   27   47:  180
           7     177:  180    1:   35    1:   38
           8     170:  175    1:   29   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  169    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  155   38:   47   47:  180
          14     156:  169   38:   47   47:  180
          15     156:  168   41:   49    1:   38
          16     176:  180    1:   29   43:   46
          17     151:  161   48:   57   43:   47
          18       1:  155   41:   49   39:   42
          19     162:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  155   41:   49    1:   38
          22     152:  161   48:   63   48:  180
          23     169:  175   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     153:  165   50:   58   39:   42
          28       7:  161   64:  180   48:  180
          29     162:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     176:  180   36:   49    1:   38
          32     157:  169   39:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35     176:  180   58:  180   43:   46
          36     170:  175   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     170:  175   28:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   33:   49   39:   42
          41     176:  180   28:   47   47:  180
          42       5:  161   58:  180   43:   47
          43       1:    5   59:  180   39:   42
          44     169:  174   33:   49   39:   42
          45       1:  151   50:   58    1:   38
          46     169:  176    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     162:  171   48:   57   43:   46
          49       1:  150   48:   57   43:   47
          50       1:    4   58:  180   43:   47
          51     176:  180   30:   47   43:   46
          52       1:    6   64:  180   48:  180
          53     166:  175   58:  180    1:   38
          54     162:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     172:  180   48:   57   43:   46
          57       1:    4    1:   40    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:  156   39:   47   43:   46
          63       1:    5    1:   40   39:   42
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     155:  169   31:   50    1:   36
           2       9:  154    1:   34   37:   44
           3       1:   18   35:   50   37:   44
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8       1:   15   51:   67   36:   44
           9     138:  158   37:   51   45:   51
          10      19:  154   35:   50   37:   44
          11       9:  158    1:   36   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   36
          16       1:    8    1:   34   37:   44
          17       7:  154    1:   28    1:   36
          18       1:   12   52:   70   45:   55
          19       1:  137   37:   51   45:   51
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     172:  180    1:   30   37:   44
          25       1:   11   68:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  154   29:   50    1:   36
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   28    1:   36
          32     166:  180   51:   68   37:   44
          33      12:  150   68:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36     155:  167   31:   50   37:   44
          37     174:  180   73:  180   52:  180
          38      13:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     168:  180   31:   50   37:   44
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     170:  180   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   67    1:   35
          48     159:  169   29:   51   45:   52
          49     155:  174    1:   30    1:   36
          50     174:  180   69:  180   37:   44
          51     172:  180    1:   28   45:   52
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   67    1:   35
          54      16:  150   51:   67   36:   44
          55     167:  180   51:   60    1:   36
          56     149:  164   52:   69   45:   51
          57     155:  171    1:   30   37:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   36   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   208 x    65 x    60 =      811200
PhiOnMesh: Number of (b)points on node 0 =                 5472
PhiOnMesh: nlist on node 0 =                50937

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1126    -5649.7180    -5649.7180  0.01117 -3.2126
   scf:    2    -5649.1658    -5649.0799    -5649.0799  0.02668 -2.7307
   scf:    3    -5649.1037    -5649.4898    -5649.4898  0.00593 -3.0548
   scf:    4    -5649.1033    -5649.2032    -5649.2032  0.00294 -3.0599
   scf:    5    -5649.1034    -5649.1369    -5649.1369  0.00251 -3.0648
   scf:    6    -5649.1030    -5649.1084    -5649.1084  0.00203 -3.0620
   scf:    7    -5649.1030    -5649.1061    -5649.1061  0.00178 -3.0618
   scf:    8    -5649.1030    -5649.0958    -5649.0958  0.00053 -3.0617
   scf:    9    -5649.1030    -5649.0914    -5649.0914  0.00037 -3.0645
   scf:   10    -5649.1030    -5649.0917    -5649.0917  0.00034 -3.0647
   scf:   11    -5649.1030    -5649.0991    -5649.0991  0.00010 -3.0649

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009727
SCF cycle converged after   11 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1030

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.003516    0.004913   -0.004982
----------------------------------------
   Max    0.318511
   Res    0.092697    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.318511    constrained

Stress-tensor-Voigt (kbar):       -0.12       -0.13       -0.02        0.03       -0.01        0.02
(Free)E + p*V (eV/cell)    -5645.4144
Target enthalpy (eV/cell)    -5649.1030
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.799   0.291   0.609   0.424   0.752   0.160   0.527   0.195   0.712
              0.042   0.033   0.004   0.014   0.038
   2  3.806   0.292   0.608   0.358   0.758   0.226   0.574   0.198   0.665
              0.047   0.026   0.006   0.018   0.031
   3  3.982   0.432   0.547   0.449   0.705   0.443   0.482   0.254   0.499
              0.050   0.030   0.007   0.036   0.047
   4  3.991   0.427   0.548   0.470   0.687   0.490   0.466   0.255   0.470
              0.054   0.029   0.009   0.038   0.048
   5  4.151   0.518   0.491   0.560   0.734   0.586   0.404   0.249   0.366
              0.063   0.039   0.014   0.056   0.070
   6  3.942   0.385   0.582   0.370   0.703   0.277   0.565   0.273   0.605
              0.049   0.037   0.007   0.041   0.048
   8  4.119   0.508   0.495   0.498   0.701   0.623   0.483   0.259   0.309
              0.067   0.039   0.028   0.050   0.059
  10  3.907   0.363   0.590   0.317   0.637   0.367   0.574   0.323   0.553
              0.050   0.041   0.018   0.030   0.043
  11  3.806   0.300   0.603   0.140   0.702   0.485   0.720   0.260   0.475
              0.033   0.015   0.010   0.026   0.037
  12  3.773   0.277   0.614   0.278   0.700   0.335   0.628   0.238   0.573
              0.048   0.022   0.015   0.018   0.027
  13  3.810   0.302   0.600   0.134   0.699   0.527   0.731   0.250   0.440
              0.029   0.013   0.011   0.029   0.045
  14  3.777   0.272   0.617   0.475   0.661   0.183   0.479   0.275   0.689
              0.034   0.031   0.007   0.013   0.043
  15  3.535  -0.071   0.821   0.380   0.282   0.087   0.506   0.572   0.797
              0.017   0.029   0.034   0.033   0.047
  16  3.946   0.405   0.564   0.455   0.479   0.613   0.480   0.456   0.316
              0.031   0.050   0.041   0.025   0.031
  17  3.798   0.300   0.608   0.441   0.251   0.622   0.516   0.628   0.301
              0.036   0.037   0.025   0.011   0.022
  18  3.787   0.296   0.614   0.326   0.335   0.609   0.598   0.569   0.306
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.287   0.606   0.357   0.371   0.662   0.575   0.541   0.291
              0.029   0.043   0.024   0.013   0.016
  20  3.813   0.301   0.600   0.469   0.263   0.637   0.495   0.620   0.304
              0.033   0.038   0.024   0.011   0.019
  21  3.889   0.369   0.592   0.271   0.422   0.589   0.609   0.510   0.335
              0.044   0.048   0.044   0.025   0.029
  22  3.940   0.403   0.571   0.454   0.496   0.561   0.481   0.422   0.370
              0.035   0.047   0.036   0.025   0.040
  23  3.786   0.300   0.617   0.398   0.409   0.436   0.541   0.491   0.459
              0.036   0.037   0.022   0.015   0.025
  24  3.800   0.310   0.603   0.389   0.385   0.525   0.549   0.510   0.399
              0.036   0.037   0.019   0.012   0.027
  25  3.824   0.297   0.602   0.428   0.408   0.552   0.522   0.501   0.386
              0.035   0.037   0.018   0.011   0.025
  26  3.811   0.301   0.600   0.427   0.468   0.468   0.523   0.453   0.445
              0.036   0.037   0.021   0.012   0.022
  27  3.892   0.372   0.590   0.272   0.499   0.519   0.604   0.436   0.409
              0.044   0.043   0.039   0.021   0.043
  30  3.381  -0.155   0.881   0.107   0.218   0.161   0.744   0.630   0.690
              0.009   0.012   0.039   0.017   0.028
  31  3.382  -0.155   0.881   0.134   0.228   0.127   0.715   0.619   0.727
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.846   0.290   0.027   0.035   0.041
  33  1.242   0.851   0.287   0.032   0.036   0.037
  34  1.237   0.839   0.292   0.043   0.038   0.026
  35  1.241   0.863   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.023
  37  1.242   0.864   0.274   0.022   0.039   0.043
  38  1.181   0.731   0.355   0.025   0.025   0.046
  39  1.179   0.721   0.364   0.029   0.030   0.035
  40  1.179   0.754   0.338   0.023   0.024   0.041
  41  1.236   0.846   0.289   0.025   0.040   0.036
  42  1.237   0.830   0.302   0.033   0.034   0.038
  43  1.245   0.845   0.289   0.037   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.036
  45  1.229   0.824   0.301   0.029   0.035   0.040
  46  1.230   0.831   0.298   0.029   0.037   0.035
  47  1.242   0.841   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.731   0.347   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.032
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.177   0.731   0.347   0.032   0.032   0.036
  53  1.176   0.731   0.347   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.605   0.306   0.747   0.699   0.843   0.347   0.478   0.417   0.641
              0.029   0.016   0.022   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.057   1.235   0.389   1.303   1.673   0.933   0.059   0.047   0.148
              0.095   0.035   0.026   0.049   0.063
  28  6.071   1.246   0.373   1.066   1.401   1.576   0.094   0.051   0.016
              0.050   0.056   0.047   0.035   0.059
  29  6.071   1.247   0.373   0.974   1.368   1.701   0.118   0.040   0.004
              0.050   0.067   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization    2.  Mean atomic displacement =    0.0120

                     ====================================
                        Begin CG opt. move =      6
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.75605498   10.24449984    8.82080508   1       1  C
    0.64101799    8.86042914    8.93605598   1       2  C
   -0.38229735   11.08233332    8.86748773   1       3  C
   -0.62250488    8.27593197    9.16395979   1       4  C
   -1.68434125   10.48938240    8.89582484   1       5  C
   -1.78217911    9.09280308    9.13060789   1       6  C
   -2.82804286   11.26581704    8.64351370   3       7  N
   -4.07938390   10.95120842    9.19221780   1       8  C
   -3.34194884    8.24468359    9.24876393   4       9  S
   -4.41859466    9.61949406    9.54628270   1      10  C
   -5.06186396   11.96469847    9.35556548   1      11  C
   -6.34451206   11.64618422    9.84151353   1      12  C
   -5.70033281    9.31529786   10.06052266   1      13  C
   -6.66893992   10.32691629   10.19464387   1      14  C
   -2.77952862   12.38298556    7.70745185   1      15  C
   -0.74136125    6.81128558    9.39486886   1      16  C
   -0.21955093    5.88987543    8.45955118   1      17  C
   -1.34037731    6.31041744   10.58000018   1      18  C
   -0.30268614    4.49910461    8.67836587   1      19  C
   -1.42501777    4.92999474   10.81084674   1      20  C
   -0.91708585    4.00623495    9.85879359   1      21  C
   -0.18654670   12.54779712    8.96740389   1      22  C
   -0.88595150   13.29164743    9.95047631   1      23  C
    0.73446251   13.23250893    8.13681150   1      24  C
   -0.69208789   14.67946692   10.09481838   1      25  C
    0.93888447   14.61445524    8.27204732   1      26  C
    0.22507895   15.35776290    9.25100679   1      27  C
    0.58624826   17.09384814    9.30358258   4      28  S
   -1.11547452    2.29619269   10.28507604   4      29  S
   -0.44694663   17.66964197   10.67803758   1      30  C
   -0.41635743    1.44645338    8.84344403   1      31  C
    1.75484928   10.71194341    8.77767623   2      32  H
    1.53565113    8.21679978    8.94281595   2      33  H
   -4.81257134   13.00461512    9.09949393   2      34  H
   -7.08567015   12.45626776    9.95740338   2      35  H
   -5.92996233    8.26713987   10.32067724   2      36  H
   -7.67029868   10.07473914   10.58312509   2      37  H
   -1.86770270   12.29211251    7.08338017   2      38  H
   -2.74753606   13.38432108    8.20074001   2      39  H
   -3.68098411   12.32702302    7.05446370   2      40  H
    0.25028807    6.26534399    7.53123279   2      41  H
   -1.73690878    7.01255248   11.33355540   2      42  H
    0.10084617    3.80944636    7.91695169   2      43  H
   -1.88404735    4.55122974   11.74219602   2      44  H
   -1.58928011   12.76998605   10.62399599   2      45  H
    1.28825603   12.67877112    7.35620413   2      46  H
   -1.25092311   15.21961498   10.87876477   2      47  H
    1.65207417   15.13687021    7.60931820   2      48  H
   -1.53456747   17.53137590   10.47508541   2      49  H
   -0.16940653   17.18385391   11.64230571   2      50  H
   -0.23293509   18.75673986   10.75093615   2      51  H
    0.66826413    1.66687569    8.71127954   2      52  H
   -0.97595944    1.68249116    7.90821142   2      53  H
   -0.53669479    0.36555959    9.06969467   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:     7
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  152   50:   58   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  155   41:   49    1:   38
           6     169:  175    1:   27   47:  180
           7     177:  180    1:   35    1:   38
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  155   38:   47   47:  180
          14     173:  180   48:   64   47:  180
          15     156:  168   41:   49    1:   38
          16     176:  180    1:   29   43:   46
          17     151:  161   48:   57   43:   47
          18       1:  155   41:   49   39:   42
          19     162:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     152:  161   48:   63   48:  180
          23     169:  174   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     153:  165   50:   58   39:   42
          28       7:  161   64:  180   48:  180
          29     162:  176   65:  180   47:  180
          30     176:  180    1:   27   47:  180
          31     175:  180   36:   49    1:   38
          32     156:  168   39:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     156:  168   38:   47   47:  180
          35     176:  180   58:  180   43:   46
          36     175:  180   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   28:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     169:  174   30:   47   43:   46
          41     175:  180   28:   47   47:  180
          42       5:  161   58:  180   43:   47
          43       1:    5   59:  180   39:   42
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  176    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  150   48:   57   43:   47
          50       1:    4   58:  180   43:   47
          51     162:  171   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     162:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     172:  180   48:   57   43:   46
          57       1:    4    1:   40    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:  155   39:   47   43:   46
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     155:  169   31:   50    1:   36
           2       9:  154    1:   34   37:   44
           3       1:   18   35:   50   37:   44
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8       1:   15   51:   67   36:   44
           9     138:  158   37:   51   45:   51
          10      19:  154   35:   50   37:   44
          11       9:  158    1:   36   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   36
          16       1:    8    1:   34   37:   44
          17       7:  154    1:   28    1:   36
          18       1:   13   52:   70   45:   55
          19       1:  137   37:   51   45:   51
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     172:  180    1:   30   37:   44
          25       1:   11   68:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  154   29:   50    1:   36
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   28    1:   36
          32     166:  180   51:   68   37:   44
          33      12:  150   68:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36     155:  167   31:   50   37:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     168:  180   31:   50   37:   44
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     170:  180   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   67    1:   35
          48     159:  169   29:   51   45:   52
          49     155:  174    1:   30    1:   36
          50     174:  180   69:  180   37:   44
          51     172:  180    1:   28   45:   52
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   67    1:   35
          54      16:  150   51:   67   36:   44
          55     167:  180   51:   60    1:   36
          56     149:  164   52:   69   45:   51
          57     155:  171    1:   30   37:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   36   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   208 x    65 x    60 =      811200
PhiOnMesh: Number of (b)points on node 0 =                 5472
PhiOnMesh: nlist on node 0 =                51058

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1192    -5648.5060    -5648.5060  0.00628 -3.1338
   scf:    2    -5649.1285    -5649.1092    -5649.1092  0.00773 -3.1657
   scf:    3    -5649.1172    -5648.8949    -5648.8949  0.00405 -3.1519
   scf:    4    -5649.1156    -5649.0902    -5649.0902  0.00169 -3.1455
   scf:    5    -5649.1154    -5649.0994    -5649.0994  0.00090 -3.1467
   scf:    6    -5649.1154    -5649.1076    -5649.1076  0.00054 -3.1476
   scf:    7    -5649.1154    -5649.1188    -5649.1188  0.00016 -3.1469
   scf:    8    -5649.1154    -5649.1203    -5649.1203  0.00015 -3.1467
   scf:    9    -5649.1154    -5649.1213    -5649.1213  0.00012 -3.1466
   scf:   10    -5649.1154    -5649.1165    -5649.1165  0.00006 -3.1464

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005861
SCF cycle converged after   10 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1154

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.004777    0.018543   -0.006234
----------------------------------------
   Max    0.373980
   Res    0.094840    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.373980    constrained

Stress-tensor-Voigt (kbar):       -0.05       -0.06        0.01        0.02       -0.01       -0.01
(Free)E + p*V (eV/cell)    -5647.8059
Target enthalpy (eV/cell)    -5649.1154
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.799   0.291   0.609   0.423   0.751   0.162   0.528   0.196   0.709
              0.042   0.033   0.004   0.014   0.037
   2  3.807   0.292   0.607   0.357   0.758   0.229   0.576   0.198   0.662
              0.047   0.026   0.006   0.018   0.031
   3  3.982   0.436   0.546   0.451   0.711   0.443   0.480   0.250   0.497
              0.050   0.030   0.007   0.035   0.047
   4  3.989   0.431   0.547   0.470   0.691   0.490   0.464   0.251   0.468
              0.054   0.028   0.009   0.038   0.048
   5  4.153   0.522   0.489   0.562   0.736   0.586   0.403   0.247   0.365
              0.063   0.039   0.015   0.056   0.069
   6  3.944   0.388   0.582   0.371   0.705   0.276   0.564   0.271   0.605
              0.049   0.037   0.007   0.041   0.048
   8  4.119   0.511   0.494   0.498   0.703   0.622   0.483   0.256   0.310
              0.067   0.039   0.028   0.050   0.058
  10  3.909   0.368   0.588   0.319   0.640   0.369   0.573   0.320   0.550
              0.050   0.041   0.018   0.029   0.043
  11  3.804   0.300   0.605   0.140   0.706   0.486   0.720   0.257   0.472
              0.033   0.015   0.010   0.025   0.036
  12  3.774   0.280   0.613   0.278   0.701   0.337   0.627   0.237   0.570
              0.048   0.022   0.015   0.018   0.027
  13  3.807   0.301   0.602   0.130   0.704   0.529   0.735   0.244   0.435
              0.028   0.013   0.011   0.028   0.045
  14  3.778   0.275   0.616   0.474   0.662   0.186   0.479   0.274   0.685
              0.034   0.031   0.007   0.013   0.043
  15  3.529  -0.077   0.825   0.378   0.282   0.084   0.506   0.572   0.800
              0.017   0.029   0.033   0.033   0.047
  16  3.947   0.405   0.564   0.457   0.477   0.613   0.480   0.457   0.316
              0.031   0.051   0.042   0.025   0.031
  17  3.798   0.302   0.608   0.442   0.252   0.624   0.513   0.627   0.300
              0.035   0.036   0.025   0.011   0.022
  18  3.787   0.297   0.614   0.327   0.337   0.611   0.596   0.568   0.305
              0.032   0.044   0.025   0.015   0.017
  19  3.814   0.292   0.605   0.359   0.373   0.665   0.572   0.537   0.288
              0.028   0.043   0.023   0.013   0.015
  20  3.812   0.302   0.600   0.470   0.264   0.639   0.492   0.619   0.301
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.374   0.590   0.274   0.424   0.592   0.607   0.507   0.332
              0.044   0.048   0.044   0.024   0.029
  22  3.942   0.403   0.571   0.456   0.494   0.561   0.481   0.423   0.370
              0.035   0.047   0.036   0.025   0.040
  23  3.786   0.302   0.617   0.399   0.413   0.437   0.538   0.488   0.458
              0.035   0.037   0.022   0.015   0.025
  24  3.800   0.311   0.603   0.391   0.386   0.525   0.546   0.509   0.399
              0.036   0.036   0.020   0.012   0.027
  25  3.824   0.301   0.601   0.430   0.411   0.553   0.519   0.498   0.384
              0.035   0.037   0.018   0.012   0.025
  26  3.809   0.303   0.600   0.428   0.471   0.470   0.520   0.450   0.442
              0.035   0.036   0.020   0.012   0.022
  27  3.894   0.377   0.588   0.275   0.501   0.522   0.602   0.433   0.406
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.153   0.881   0.107   0.221   0.164   0.744   0.626   0.687
              0.008   0.012   0.038   0.017   0.028
  31  3.381  -0.153   0.880   0.135   0.231   0.129   0.714   0.616   0.726
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.846   0.290   0.027   0.035   0.041
  33  1.242   0.851   0.286   0.032   0.036   0.037
  34  1.239   0.838   0.293   0.043   0.038   0.027
  35  1.239   0.863   0.274   0.035   0.035   0.033
  36  1.243   0.857   0.282   0.046   0.035   0.023
  37  1.241   0.864   0.273   0.022   0.039   0.043
  38  1.182   0.731   0.356   0.025   0.025   0.046
  39  1.179   0.719   0.366   0.029   0.030   0.035
  40  1.179   0.753   0.339   0.023   0.024   0.041
  41  1.236   0.845   0.289   0.025   0.040   0.036
  42  1.238   0.830   0.302   0.033   0.034   0.038
  43  1.244   0.845   0.289   0.037   0.037   0.037
  44  1.242   0.856   0.283   0.025   0.042   0.036
  45  1.229   0.823   0.302   0.029   0.035   0.040
  46  1.230   0.830   0.298   0.029   0.037   0.035
  47  1.242   0.840   0.290   0.033   0.042   0.036
  48  1.241   0.855   0.283   0.028   0.036   0.039
  49  1.177   0.731   0.347   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.034   0.034   0.031
  51  1.172   0.736   0.339   0.034   0.030   0.032
  52  1.177   0.731   0.347   0.032   0.031   0.036
  53  1.176   0.731   0.346   0.032   0.035   0.032
  54  1.173   0.738   0.338   0.033   0.030   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.608   0.312   0.744   0.702   0.848   0.352   0.474   0.413   0.637
              0.029   0.016   0.022   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.056   1.236   0.390   1.302   1.673   0.935   0.060   0.048   0.146
              0.095   0.035   0.026   0.049   0.063
  28  6.071   1.251   0.372   1.067   1.401   1.576   0.093   0.051   0.015
              0.050   0.056   0.047   0.035   0.059
  29  6.071   1.250   0.372   0.976   1.367   1.702   0.116   0.040   0.003
              0.049   0.067   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =      7
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.75403518   10.24489004    8.82036688   1       1  C
    0.63833334    8.86017922    8.93560470   1       2  C
   -0.38359389   11.08269329    8.86676882   1       3  C
   -0.62460272    8.27560004    9.16313485   1       4  C
   -1.68343191   10.49058554    8.89651180   1       5  C
   -1.78049686    9.09341329    9.13097098   1       6  C
   -2.82757192   11.26674531    8.64494878   3       7  N
   -4.07924569   10.95216706    9.19160927   1       8  C
   -3.34115214    8.24621517    9.25132084   4       9  S
   -4.41915951    9.61956303    9.54702050   1      10  C
   -5.06105369   11.96225470    9.35434288   1      11  C
   -6.34275489   11.64574014    9.84088331   1      12  C
   -5.69849025    9.31594845   10.05867757   1      13  C
   -6.66711409   10.32629189   10.19395673   1      14  C
   -2.77940382   12.38168361    7.70896568   1      15  C
   -0.74173593    6.81112843    9.39477042   1      16  C
   -0.21928117    5.88928669    8.46051378   1      17  C
   -1.34109998    6.30905609   10.57912578   1      18  C
   -0.30302672    4.50012158    8.67878588   1      19  C
   -1.42466943    4.93077786   10.80983189   1      20  C
   -0.91652293    4.00801974    9.85794474   1      21  C
   -0.18700739   12.54819927    8.96743069   1      22  C
   -0.88581572   13.29255627    9.94932644   1      23  C
    0.73474925   13.23357906    8.13749192   1      24  C
   -0.69246794   14.67822444   10.09409839   1      25  C
    0.93781830   14.61368937    8.27286567   1      26  C
    0.22445782   15.35575036    9.25083871   1      27  C
    0.58515463   17.09139321    9.30440825   4      28  S
   -1.11477751    2.29823075   10.28358349   4      29  S
   -0.44661462   17.66858482   10.67725873   1      30  C
   -0.41675784    1.44744211    8.84404490   1      31  C
    1.75307254   10.71111638    8.77821321   2      32  H
    1.53366987    8.21814976    8.94296024   2      33  H
   -4.81260868   13.00446671    9.09967056   2      34  H
   -7.08371482   12.45477153    9.95740321   2      35  H
   -5.93019217    8.26723785   10.32068043   2      36  H
   -7.66770152   10.07512701   10.58227911   2      37  H
   -1.86753868   12.29221339    7.08384566   2      38  H
   -2.74757968   13.38442700    8.20156528   2      39  H
   -3.68059999   12.32640711    7.05508361   2      40  H
    0.25004059    6.26490126    7.53197011   2      41  H
   -1.73651015    7.01178843   11.33326594   2      42  H
    0.10015706    3.81046876    7.91772901   2      43  H
   -1.88355846    4.55145817   11.74149063   2      44  H
   -1.58858725   12.77048707   10.62377208   2      45  H
    1.28792355   12.67934260    7.35664617   2      46  H
   -1.25036353   15.21896224   10.87809034   2      47  H
    1.65118541   15.13628999    7.60992275   2      48  H
   -1.53430845   17.53160549   10.47489449   2      49  H
   -0.16909181   17.18400659   11.64207959   2      50  H
   -0.23269699   18.75598632   10.75046851   2      51  H
    0.66800492    1.66680500    8.71167541   2      52  H
   -0.97620266    1.68245791    7.90866680   2      53  H
   -0.53686835    0.36641542    9.07011915   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:     8
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  152   50:   58   39:   42
           2       6:  168    1:   40   39:   42
           3      13:  169    1:   37   47:  180
           4       1:    5    1:   38   43:   46
           5       1:   12    1:   37   47:  180
           6     170:  175    1:   27   47:  180
           7     177:  180    1:   35    1:   38
           8     170:  175    1:   29   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  169    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  155   38:   47   47:  180
          14     156:  169   38:   47   47:  180
          15     156:  168   41:   49    1:   38
          16     176:  180    1:   29   43:   46
          17     151:  161   48:   57   43:   47
          18       1:  155   41:   49   39:   42
          19     162:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  155   41:   49    1:   38
          22     152:  161   48:   63   48:  180
          23     169:  175   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     153:  165   50:   58   39:   42
          28       7:  161   64:  180   48:  180
          29     162:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     176:  180   36:   49    1:   38
          32     157:  169   39:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35     176:  180   58:  180   43:   46
          36     170:  175   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     170:  175   28:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   33:   49   39:   42
          41     176:  180   28:   47   47:  180
          42       5:  161   58:  180   43:   47
          43       1:    5   59:  180   39:   42
          44     169:  174   33:   49   39:   42
          45       1:  151   50:   58    1:   38
          46     169:  176    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     162:  171   48:   57   43:   46
          49       1:  150   48:   57   43:   47
          50       1:    4   58:  180   43:   47
          51     176:  180   30:   47   43:   46
          52       1:    6   64:  180   48:  180
          53     166:  175   58:  180    1:   38
          54     162:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     172:  180   48:   57   43:   46
          57       1:    4    1:   40    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:  156   39:   47   43:   46
          63       1:    5    1:   40   39:   42
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     155:  169   31:   50    1:   36
           2       9:  154    1:   34   37:   44
           3       1:   18   35:   50   37:   44
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8       1:   15   51:   67   36:   44
           9     138:  158   37:   51   45:   51
          10      19:  154   35:   50   37:   44
          11       9:  158    1:   36   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   36
          16       1:    8    1:   34   37:   44
          17       7:  154    1:   28    1:   36
          18       1:   13   52:   70   45:   55
          19       1:  137   37:   51   45:   51
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     172:  180    1:   30   37:   44
          25       1:   11   68:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  154   29:   50    1:   36
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   28    1:   36
          32     166:  180   51:   68   37:   44
          33      12:  150   68:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36     155:  167   31:   50   37:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     168:  180   31:   50   37:   44
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     170:  180   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   67    1:   35
          48     159:  169   29:   51   45:   52
          49     155:  174    1:   30    1:   36
          50     174:  180   69:  180   37:   44
          51     172:  180    1:   28   45:   52
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   67    1:   35
          54      16:  150   51:   67   36:   44
          55     167:  180   51:   60    1:   36
          56     149:  164   52:   69   45:   51
          57     155:  171    1:   30   37:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   36   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   208 x    65 x    60 =      811200
PhiOnMesh: Number of (b)points on node 0 =                 5472
PhiOnMesh: nlist on node 0 =                51022

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1174    -5649.2735    -5649.2735  0.00721 -3.1297
   scf:    2    -5649.1180    -5649.1168    -5649.1168  0.00207 -3.1167
   scf:    3    -5649.1173    -5649.1645    -5649.1645  0.00218 -3.1218
   scf:    4    -5649.1172    -5649.1213    -5649.1213  0.00043 -3.1262
   scf:    5    -5649.1172    -5649.1184    -5649.1184  0.00015 -3.1247
   scf:    6    -5649.1172    -5649.1184    -5649.1184  0.00014 -3.1247
   scf:    7    -5649.1171    -5649.1177    -5649.1177  0.00004 -3.1255

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00004028
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1171

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.005127    0.015111   -0.004258
----------------------------------------
   Max    0.243993
   Res    0.066357    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.243993    constrained

Stress-tensor-Voigt (kbar):       -0.07       -0.08        0.00        0.02       -0.01       -0.00
(Free)E + p*V (eV/cell)    -5647.1849
Target enthalpy (eV/cell)    -5649.1171
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.799   0.291   0.609   0.423   0.751   0.162   0.528   0.195   0.710
              0.042   0.033   0.004   0.014   0.037
   2  3.807   0.292   0.607   0.357   0.758   0.228   0.575   0.198   0.662
              0.047   0.026   0.006   0.018   0.031
   3  3.982   0.435   0.546   0.450   0.709   0.443   0.481   0.251   0.497
              0.050   0.030   0.007   0.035   0.047
   4  3.990   0.429   0.548   0.470   0.690   0.490   0.465   0.252   0.468
              0.054   0.028   0.009   0.038   0.048
   5  4.152   0.521   0.490   0.562   0.735   0.586   0.403   0.248   0.366
              0.063   0.039   0.015   0.056   0.069
   6  3.943   0.387   0.582   0.371   0.705   0.276   0.564   0.272   0.605
              0.049   0.037   0.007   0.041   0.048
   8  4.119   0.510   0.494   0.498   0.702   0.622   0.483   0.257   0.310
              0.067   0.039   0.028   0.050   0.058
  10  3.908   0.367   0.589   0.319   0.639   0.368   0.574   0.321   0.551
              0.050   0.041   0.018   0.029   0.043
  11  3.805   0.300   0.604   0.140   0.705   0.486   0.720   0.258   0.472
              0.033   0.015   0.010   0.025   0.036
  12  3.773   0.279   0.614   0.278   0.701   0.337   0.627   0.238   0.571
              0.048   0.022   0.015   0.018   0.027
  13  3.808   0.302   0.601   0.131   0.703   0.529   0.734   0.246   0.436
              0.029   0.013   0.011   0.028   0.045
  14  3.778   0.274   0.616   0.474   0.662   0.185   0.479   0.274   0.686
              0.034   0.031   0.007   0.013   0.043
  15  3.530  -0.075   0.824   0.379   0.282   0.085   0.506   0.572   0.799
              0.017   0.029   0.034   0.033   0.047
  16  3.947   0.405   0.564   0.457   0.477   0.613   0.480   0.457   0.316
              0.031   0.051   0.042   0.025   0.031
  17  3.798   0.301   0.608   0.442   0.252   0.624   0.514   0.628   0.300
              0.036   0.037   0.025   0.011   0.022
  18  3.787   0.297   0.614   0.327   0.336   0.610   0.596   0.568   0.305
              0.032   0.044   0.025   0.015   0.017
  19  3.814   0.291   0.605   0.359   0.372   0.664   0.573   0.538   0.289
              0.029   0.043   0.023   0.013   0.015
  20  3.812   0.302   0.600   0.469   0.264   0.639   0.493   0.619   0.302
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.373   0.591   0.273   0.424   0.591   0.608   0.508   0.333
              0.044   0.048   0.044   0.024   0.029
  22  3.942   0.403   0.571   0.455   0.494   0.561   0.481   0.423   0.370
              0.035   0.047   0.036   0.025   0.040
  23  3.786   0.301   0.617   0.399   0.412   0.437   0.539   0.489   0.458
              0.035   0.037   0.022   0.015   0.025
  24  3.800   0.311   0.603   0.390   0.386   0.525   0.547   0.509   0.399
              0.036   0.036   0.020   0.012   0.027
  25  3.824   0.300   0.601   0.429   0.410   0.553   0.520   0.499   0.385
              0.035   0.037   0.018   0.011   0.025
  26  3.810   0.303   0.600   0.427   0.470   0.470   0.521   0.451   0.443
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.376   0.588   0.275   0.500   0.521   0.602   0.434   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.381  -0.154   0.881   0.107   0.220   0.163   0.744   0.627   0.688
              0.008   0.012   0.038   0.017   0.028
  31  3.381  -0.153   0.880   0.135   0.230   0.128   0.715   0.617   0.726
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.846   0.290   0.027   0.035   0.041
  33  1.242   0.851   0.286   0.032   0.036   0.037
  34  1.238   0.839   0.293   0.043   0.038   0.027
  35  1.240   0.863   0.274   0.035   0.035   0.033
  36  1.243   0.857   0.281   0.046   0.034   0.023
  37  1.241   0.864   0.273   0.022   0.039   0.043
  38  1.182   0.731   0.355   0.025   0.025   0.046
  39  1.179   0.720   0.366   0.029   0.030   0.035
  40  1.179   0.753   0.338   0.023   0.024   0.041
  41  1.236   0.845   0.289   0.025   0.040   0.036
  42  1.238   0.830   0.302   0.033   0.034   0.038
  43  1.244   0.845   0.289   0.037   0.037   0.037
  44  1.242   0.856   0.283   0.025   0.042   0.036
  45  1.229   0.823   0.302   0.029   0.035   0.040
  46  1.230   0.830   0.298   0.029   0.037   0.035
  47  1.242   0.841   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.283   0.028   0.036   0.039
  49  1.177   0.731   0.347   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.034   0.034   0.031
  51  1.172   0.736   0.339   0.034   0.030   0.032
  52  1.177   0.731   0.347   0.032   0.031   0.036
  53  1.176   0.731   0.347   0.032   0.035   0.032
  54  1.173   0.738   0.338   0.033   0.030   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.607   0.310   0.744   0.702   0.847   0.351   0.475   0.414   0.638
              0.029   0.016   0.022   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.057   1.236   0.390   1.302   1.673   0.935   0.059   0.048   0.147
              0.095   0.035   0.026   0.049   0.063
  28  6.071   1.249   0.372   1.067   1.401   1.576   0.093   0.051   0.015
              0.050   0.056   0.047   0.035   0.059
  29  6.071   1.249   0.372   0.975   1.367   1.702   0.117   0.040   0.003
              0.049   0.067   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization    3.  Mean atomic displacement =    0.0089

                     ====================================
                        Begin CG opt. move =      8
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.76134740   10.24658840    8.82211387   1       1  C
    0.64668174    8.85852279    8.93812210   1       2  C
   -0.38112886   11.08062830    8.86819132   1       3  C
   -0.62229147    8.27625755    9.16575568   1       4  C
   -1.68132066   10.48555605    8.89470091   1       5  C
   -1.78190909    9.08733731    9.12944544   1       6  C
   -2.83091543   11.26713815    8.63867336   3       7  N
   -4.08537029   10.95156165    9.19432609   1       8  C
   -3.34306329    8.24752918    9.24172603   4       9  S
   -4.42502063    9.61529140    9.54791798   1      10  C
   -5.06238115   11.96212008    9.35906251   1      11  C
   -6.34716488   11.64999659    9.84281752   1      12  C
   -5.69830803    9.31797793   10.06101676   1      13  C
   -6.67324463   10.32658911   10.19738943   1      14  C
   -2.78065870   12.38544907    7.70303680   1      15  C
   -0.73873264    6.80913054    9.39545988   1      16  C
   -0.22047019    5.88699300    8.45944655   1      17  C
   -1.33889927    6.30819596   10.58117320   1      18  C
   -0.30464879    4.49793100    8.68085198   1      19  C
   -1.42440613    4.93078845   10.81075874   1      20  C
   -0.91740565    4.00436687    9.85977546   1      21  C
   -0.18544560   12.55005824    8.96891250   1      22  C
   -0.88363668   13.29468120    9.95108208   1      23  C
    0.73480145   13.23467553    8.13639021   1      24  C
   -0.68921217   14.68066860   10.09401449   1      25  C
    0.93811198   14.61408094    8.27263555   1      26  C
    0.22761932   15.36038451    9.25014500   1      27  C
    0.58514713   17.09474145    9.30456275   4      28  S
   -1.11473157    2.29483141   10.28363560   4      29  S
   -0.44801591   17.67265442   10.68010638   1      30  C
   -0.41553659    1.44343379    8.84192388   1      31  C
    1.75795638   10.71363177    8.77637631   2      32  H
    1.54013190    8.21426462    8.94247139   2      33  H
   -4.81304976   13.00641048    9.09942344   2      34  H
   -7.08952126   12.45797468    9.95710644   2      35  H
   -5.93021986    8.26723824   10.32128298   2      36  H
   -7.67493253   10.07477260   10.58427640   2      37  H
   -1.86906766   12.29217034    7.08213663   2      38  H
   -2.74729767   13.38271886    8.19822508   2      39  H
   -3.68039520   12.32893930    7.05356343   2      40  H
    0.24985448    6.26585809    7.53075692   2      41  H
   -1.73709224    7.01421317   11.33394226   2      42  H
    0.10178787    3.80824460    7.91669888   2      43  H
   -1.88493524    4.55132012   11.74306059   2      44  H
   -1.59036392   12.76910474   10.62444932   2      45  H
    1.28806344   12.67790616    7.35600281   2      46  H
   -1.25117326   15.22046545   10.87907119   2      47  H
    1.65365647   15.13745738    7.60836041   2      48  H
   -1.53191830   17.53143249   10.47574465   2      49  H
   -0.17048037   17.18493498   11.63998514   2      50  H
   -0.23467142   18.75774262   10.75313240   2      51  H
    0.66582813    1.66635571    8.71113209   2      52  H
   -0.97400664    1.68187387    7.91011447   2      53  H
   -0.53549438    0.36439477    9.06720850   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:     9
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  152   50:   58   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  155   41:   49    1:   38
           6     169:  175    1:   27   47:  180
           7     177:  180    1:   35    1:   38
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  155   38:   47   47:  180
          14     173:  180   48:   64   47:  180
          15     156:  168   41:   49    1:   38
          16     176:  180    1:   29   43:   46
          17     151:  161   48:   57   43:   47
          18       1:  155   41:   49   39:   42
          19     162:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     152:  161   48:   63   48:  180
          23     169:  174   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     153:  165   50:   58   39:   42
          28       7:  161   64:  180   48:  180
          29     162:  176   65:  180   47:  180
          30     176:  180    1:   27   47:  180
          31     175:  180   36:   49    1:   38
          32     156:  168   39:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     156:  168   38:   47   47:  180
          35     176:  180   58:  180   43:   46
          36     175:  180   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   28:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     169:  174   30:   47   43:   46
          41     175:  180   28:   47   47:  180
          42       5:  161   58:  180   43:   47
          43       1:    5   59:  180   39:   42
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  176    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  150   48:   57   43:   47
          50       1:    4   58:  180   43:   47
          51     162:  171   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     162:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     172:  180   48:   57   43:   46
          57       1:    4    1:   40    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:  155   39:   47   43:   46
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     155:  169   31:   50    1:   36
           2       9:  154    1:   34   37:   44
           3       1:   18   35:   50   37:   44
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8       1:   15   51:   67   36:   44
           9     138:  158   37:   51   45:   51
          10      19:  154   35:   50   37:   44
          11       9:  158    1:   36   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   36
          16       1:    8    1:   34   37:   44
          17       7:  154    1:   28    1:   36
          18       1:   13   52:   70   45:   55
          19       1:  137   37:   51   45:   51
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     172:  180    1:   30   37:   44
          25       1:   11   68:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  154   29:   50    1:   36
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   28    1:   36
          32     166:  180   51:   68   37:   44
          33      12:  150   68:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36     155:  167   31:   50   37:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     168:  180   31:   50   37:   44
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     170:  180   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   67    1:   35
          48     159:  169   29:   51   45:   52
          49     155:  174    1:   30    1:   36
          50     174:  180   69:  180   37:   44
          51     172:  180    1:   28   45:   52
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   67    1:   35
          54      16:  150   51:   67   36:   44
          55     167:  180   51:   60    1:   36
          56     149:  164   52:   69   45:   51
          57     155:  171    1:   30   37:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   36   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   208 x    65 x    60 =      811200
PhiOnMesh: Number of (b)points on node 0 =                 5472
PhiOnMesh: nlist on node 0 =                51031

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1323    -5648.8668    -5648.8668  0.01112 -3.2130
   scf:    2    -5649.1600    -5649.1153    -5649.1153  0.01699 -2.8525
   scf:    3    -5649.1275    -5648.9556    -5648.9556  0.00687 -3.1043
   scf:    4    -5649.1275    -5649.0874    -5649.0874  0.00196 -3.1118
   scf:    5    -5649.1274    -5649.1074    -5649.1074  0.00173 -3.1142
   scf:    6    -5649.1272    -5649.1234    -5649.1234  0.00069 -3.1102
   scf:    7    -5649.1272    -5649.1247    -5649.1247  0.00058 -3.1094
   scf:    8    -5649.1272    -5649.1293    -5649.1293  0.00034 -3.1077
   scf:    9    -5649.1272    -5649.1320    -5649.1320  0.00028 -3.1104
   scf:   10    -5649.1272    -5649.1320    -5649.1320  0.00027 -3.1106
   scf:   11    -5649.1272    -5649.1301    -5649.1301  0.00016 -3.1106
   scf:   12    -5649.1272    -5649.1297    -5649.1297  0.00013 -3.1105
   scf:   13    -5649.1272    -5649.1294    -5649.1294  0.00011 -3.1106
   scf:   14    -5649.1272    -5649.1279    -5649.1279  0.00003 -3.1115

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00002795
SCF cycle converged after   14 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1272

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.006544   -0.003038   -0.007336
----------------------------------------
   Max    0.184152
   Res    0.055688    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.184152    constrained

Stress-tensor-Voigt (kbar):       -0.04       -0.05        0.01        0.02       -0.01       -0.01
(Free)E + p*V (eV/cell)    -5648.0435
Target enthalpy (eV/cell)    -5649.1272
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.291   0.609   0.423   0.751   0.162   0.527   0.194   0.710
              0.042   0.033   0.004   0.014   0.037
   2  3.806   0.293   0.607   0.356   0.761   0.229   0.575   0.196   0.660
              0.047   0.026   0.006   0.018   0.031
   3  3.983   0.437   0.546   0.452   0.711   0.444   0.479   0.249   0.496
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.432   0.547   0.471   0.692   0.489   0.464   0.250   0.467
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.521   0.490   0.561   0.738   0.583   0.403   0.245   0.366
              0.063   0.039   0.014   0.056   0.069
   6  3.944   0.385   0.583   0.371   0.703   0.275   0.565   0.273   0.608
              0.049   0.037   0.006   0.041   0.048
   8  4.115   0.510   0.495   0.498   0.703   0.620   0.483   0.255   0.310
              0.066   0.039   0.028   0.049   0.058
  10  3.908   0.364   0.590   0.318   0.636   0.369   0.573   0.323   0.552
              0.050   0.041   0.018   0.029   0.043
  11  3.806   0.302   0.603   0.143   0.705   0.486   0.718   0.258   0.472
              0.033   0.015   0.010   0.025   0.036
  12  3.774   0.281   0.613   0.279   0.702   0.336   0.625   0.236   0.571
              0.048   0.022   0.015   0.018   0.027
  13  3.809   0.302   0.601   0.132   0.702   0.529   0.733   0.247   0.437
              0.029   0.013   0.011   0.029   0.045
  14  3.778   0.277   0.615   0.476   0.666   0.185   0.476   0.271   0.685
              0.034   0.030   0.007   0.013   0.042
  15  3.527  -0.083   0.828   0.378   0.281   0.081   0.507   0.573   0.803
              0.017   0.029   0.033   0.033   0.047
  16  3.946   0.406   0.563   0.456   0.478   0.613   0.480   0.456   0.315
              0.031   0.050   0.042   0.025   0.030
  17  3.799   0.302   0.608   0.442   0.253   0.625   0.514   0.626   0.299
              0.036   0.037   0.025   0.011   0.022
  18  3.788   0.298   0.613   0.326   0.339   0.610   0.597   0.566   0.306
              0.032   0.044   0.025   0.015   0.017
  19  3.816   0.293   0.604   0.362   0.373   0.664   0.570   0.537   0.288
              0.029   0.043   0.024   0.013   0.015
  20  3.812   0.303   0.600   0.470   0.265   0.639   0.492   0.618   0.302
              0.033   0.038   0.024   0.011   0.019
  21  3.891   0.373   0.591   0.273   0.424   0.592   0.609   0.507   0.333
              0.044   0.048   0.044   0.024   0.029
  22  3.941   0.404   0.571   0.455   0.495   0.562   0.480   0.422   0.369
              0.035   0.047   0.036   0.025   0.040
  23  3.787   0.303   0.616   0.399   0.415   0.437   0.539   0.486   0.457
              0.035   0.037   0.022   0.015   0.025
  24  3.801   0.311   0.602   0.390   0.386   0.526   0.548   0.509   0.398
              0.036   0.036   0.020   0.012   0.027
  25  3.825   0.302   0.600   0.431   0.412   0.553   0.518   0.497   0.385
              0.035   0.037   0.018   0.012   0.025
  26  3.810   0.304   0.599   0.428   0.471   0.470   0.520   0.450   0.442
              0.035   0.036   0.020   0.012   0.022
  27  3.894   0.375   0.589   0.274   0.501   0.522   0.603   0.434   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.159   0.883   0.104   0.222   0.163   0.747   0.626   0.688
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.158   0.883   0.133   0.231   0.128   0.716   0.616   0.728
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.846   0.290   0.027   0.035   0.041
  33  1.242   0.851   0.287   0.032   0.036   0.037
  34  1.237   0.839   0.292   0.043   0.038   0.026
  35  1.240   0.863   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.281   0.046   0.034   0.023
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.182   0.731   0.356   0.025   0.025   0.046
  39  1.180   0.719   0.367   0.029   0.030   0.035
  40  1.180   0.752   0.340   0.023   0.024   0.041
  41  1.236   0.846   0.288   0.025   0.040   0.036
  42  1.237   0.830   0.301   0.033   0.034   0.038
  43  1.243   0.845   0.288   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.036
  45  1.228   0.824   0.301   0.029   0.035   0.040
  46  1.230   0.830   0.298   0.029   0.037   0.035
  47  1.241   0.840   0.290   0.032   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.032
  51  1.172   0.736   0.340   0.034   0.030   0.032
  52  1.177   0.730   0.348   0.032   0.032   0.036
  53  1.177   0.730   0.348   0.032   0.035   0.032
  54  1.173   0.738   0.339   0.033   0.030   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.616   0.324   0.737   0.710   0.855   0.363   0.468   0.407   0.626
              0.029   0.016   0.021   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.056   1.233   0.391   1.305   1.670   0.934   0.059   0.049   0.147
              0.094   0.035   0.026   0.050   0.063
  28  6.071   1.249   0.372   1.068   1.400   1.576   0.093   0.051   0.015
              0.050   0.056   0.047   0.035   0.058
  29  6.071   1.250   0.372   0.976   1.367   1.702   0.116   0.039   0.003
              0.049   0.067   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =      9
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.76126422   10.24656908    8.82209400   1       1  C
    0.64658677    8.85854164    8.93809346   1       2  C
   -0.38115690   11.08065179    8.86817514   1       3  C
   -0.62231777    8.27625007    9.16572587   1       4  C
   -1.68134468   10.48561326    8.89472151   1       5  C
   -1.78189303    9.08740643    9.12946279   1       6  C
   -2.83087740   11.26713369    8.63874474   3       7  N
   -4.08530062   10.95156854    9.19429518   1       8  C
   -3.34304155    8.24751423    9.24183518   4       9  S
   -4.42495395    9.61533999    9.54790777   1      10  C
   -5.06236605   11.96212161    9.35900882   1      11  C
   -6.34711471   11.64994817    9.84279552   1      12  C
   -5.69831011    9.31795484   10.06099015   1      13  C
   -6.67317489   10.32658573   10.19735038   1      14  C
   -2.78064443   12.38540624    7.70310425   1      15  C
   -0.73876680    6.80915326    9.39545204   1      16  C
   -0.22045666    5.88701909    8.45945869   1      17  C
   -1.33892430    6.30820574   10.58114991   1      18  C
   -0.30463034    4.49795592    8.68082848   1      19  C
   -1.42440912    4.93078833   10.81074819   1      20  C
   -0.91739561    4.00440843    9.85975463   1      21  C
   -0.18546337   12.55003710    8.96889564   1      22  C
   -0.88366146   13.29465703    9.95106211   1      23  C
    0.73480085   13.23466306    8.13640275   1      24  C
   -0.68924921   14.68064079   10.09401545   1      25  C
    0.93810864   14.61407649    8.27263817   1      26  C
    0.22758336   15.36033179    9.25015289   1      27  C
    0.58514721   17.09470336    9.30456099   4      28  S
   -1.11473209    2.29487008   10.28363500   4      29  S
   -0.44799997   17.67260813   10.68007398   1      30  C
   -0.41555048    1.44347938    8.84194801   1      31  C
    1.75790082   10.71360316    8.77639721   2      32  H
    1.54005839    8.21430882    8.94247695   2      33  H
   -4.81304474   13.00638837    9.09942625   2      34  H
   -7.08945520   12.45793824    9.95710981   2      35  H
   -5.93021955    8.26723823   10.32127613   2      36  H
   -7.67485027   10.07477663   10.58425368   2      37  H
   -1.86905027   12.29217083    7.08215607   2      38  H
   -2.74730088   13.38273830    8.19826308   2      39  H
   -3.68039753   12.32891049    7.05358072   2      40  H
    0.24985660    6.26584721    7.53077072   2      41  H
   -1.73708561    7.01418559   11.33393457   2      42  H
    0.10176932    3.80826990    7.91671060   2      43  H
   -1.88491957    4.55132169   11.74304273   2      44  H
   -1.59034371   12.76912046   10.62444162   2      45  H
    1.28806185   12.67792250    7.35601013   2      46  H
   -1.25116405   15.22044835   10.87906004   2      47  H
    1.65362836   15.13744410    7.60837818   2      48  H
   -1.53194549   17.53143445   10.47573497   2      49  H
   -0.17046458   17.18492442   11.64000896   2      50  H
   -0.23464896   18.75772264   10.75310210   2      51  H
    0.66585289    1.66636082    8.71113827   2      52  H
   -0.97403162    1.68188051    7.91009800   2      53  H
   -0.53551001    0.36441775    9.06724161   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    10
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  152   50:   58   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  155   41:   49    1:   38
           6     169:  175    1:   27   47:  180
           7     177:  180    1:   35    1:   38
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  155   38:   47   47:  180
          14     173:  180   48:   64   47:  180
          15     156:  168   41:   49    1:   38
          16     176:  180    1:   29   43:   46
          17     151:  161   48:   57   43:   47
          18       1:  155   41:   49   39:   42
          19     162:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     152:  161   48:   63   48:  180
          23     169:  174   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     153:  165   50:   58   39:   42
          28       7:  161   64:  180   48:  180
          29     162:  176   65:  180   47:  180
          30     176:  180    1:   27   47:  180
          31     175:  180   36:   49    1:   38
          32     156:  168   39:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     156:  168   38:   47   47:  180
          35     176:  180   58:  180   43:   46
          36     175:  180   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   28:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     169:  174   30:   47   43:   46
          41     175:  180   28:   47   47:  180
          42       5:  161   58:  180   43:   47
          43       1:    5   59:  180   39:   42
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  176    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  150   48:   57   43:   47
          50       1:    4   58:  180   43:   47
          51     162:  171   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     162:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     172:  180   48:   57   43:   46
          57       1:    4    1:   40    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:  155   39:   47   43:   46
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     155:  169   31:   50    1:   36
           2       9:  154    1:   34   37:   44
           3       1:   18   35:   50   37:   44
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8       1:   15   51:   67   36:   44
           9     138:  158   37:   51   45:   51
          10      19:  154   35:   50   37:   44
          11       9:  158    1:   36   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   36
          16       1:    8    1:   34   37:   44
          17       7:  154    1:   28    1:   36
          18       1:   13   52:   70   45:   55
          19       1:  137   37:   51   45:   51
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     172:  180    1:   30   37:   44
          25       1:   11   68:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  154   29:   50    1:   36
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   28    1:   36
          32     166:  180   51:   68   37:   44
          33      12:  150   68:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36     155:  167   31:   50   37:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     168:  180   31:   50   37:   44
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     170:  180   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   67    1:   35
          48     159:  169   29:   51   45:   52
          49     155:  174    1:   30    1:   36
          50     174:  180   69:  180   37:   44
          51     172:  180    1:   28   45:   52
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   67    1:   35
          54      16:  150   51:   67   36:   44
          55     167:  180   51:   60    1:   36
          56     149:  164   52:   69   45:   51
          57     155:  171    1:   30   37:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   36   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   208 x    65 x    60 =      811200
PhiOnMesh: Number of (b)points on node 0 =                 5472
PhiOnMesh: nlist on node 0 =                51031

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1272    -5649.1301    -5649.1301  0.00016 -3.1094
   scf:    2    -5649.1272    -5649.1272    -5649.1272  0.00034 -3.1174
   scf:    3    -5649.1272    -5649.1293    -5649.1293  0.00008 -3.1113

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00007766
SCF cycle converged after    3 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1272

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.006656   -0.003473   -0.007316
----------------------------------------
   Max    0.180397
   Res    0.055112    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.180397    constrained

Stress-tensor-Voigt (kbar):       -0.04       -0.05        0.01        0.02       -0.01       -0.01
(Free)E + p*V (eV/cell)    -5648.0403
Target enthalpy (eV/cell)    -5649.1272
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.291   0.609   0.423   0.751   0.162   0.527   0.194   0.710
              0.042   0.033   0.004   0.014   0.037
   2  3.806   0.293   0.607   0.356   0.761   0.229   0.575   0.196   0.660
              0.047   0.026   0.006   0.018   0.031
   3  3.983   0.437   0.546   0.452   0.711   0.444   0.479   0.249   0.496
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.432   0.547   0.471   0.692   0.489   0.464   0.250   0.467
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.521   0.490   0.561   0.738   0.583   0.403   0.245   0.366
              0.063   0.039   0.014   0.056   0.069
   6  3.944   0.385   0.583   0.371   0.703   0.275   0.565   0.273   0.607
              0.049   0.037   0.006   0.041   0.048
   8  4.115   0.510   0.495   0.498   0.703   0.620   0.483   0.255   0.310
              0.066   0.039   0.028   0.049   0.058
  10  3.908   0.364   0.590   0.318   0.636   0.369   0.573   0.323   0.552
              0.050   0.041   0.018   0.029   0.043
  11  3.806   0.301   0.603   0.143   0.705   0.486   0.718   0.258   0.472
              0.033   0.015   0.010   0.025   0.036
  12  3.774   0.281   0.613   0.279   0.702   0.336   0.625   0.236   0.571
              0.048   0.022   0.015   0.018   0.027
  13  3.809   0.302   0.601   0.132   0.702   0.529   0.733   0.247   0.437
              0.029   0.013   0.011   0.029   0.045
  14  3.778   0.277   0.615   0.476   0.666   0.185   0.477   0.271   0.685
              0.034   0.030   0.007   0.013   0.042
  15  3.527  -0.083   0.828   0.378   0.281   0.081   0.507   0.573   0.803
              0.017   0.029   0.033   0.033   0.047
  16  3.946   0.406   0.563   0.456   0.478   0.613   0.480   0.456   0.315
              0.031   0.050   0.042   0.025   0.030
  17  3.799   0.302   0.608   0.442   0.253   0.625   0.514   0.626   0.299
              0.036   0.037   0.025   0.011   0.022
  18  3.788   0.298   0.613   0.326   0.339   0.610   0.597   0.566   0.306
              0.032   0.044   0.025   0.015   0.017
  19  3.816   0.293   0.604   0.361   0.373   0.664   0.570   0.537   0.288
              0.029   0.043   0.024   0.013   0.015
  20  3.813   0.303   0.600   0.470   0.265   0.639   0.492   0.618   0.302
              0.033   0.038   0.024   0.011   0.019
  21  3.891   0.373   0.591   0.273   0.424   0.592   0.609   0.507   0.333
              0.044   0.048   0.044   0.024   0.029
  22  3.941   0.404   0.571   0.455   0.495   0.562   0.480   0.422   0.369
              0.035   0.047   0.036   0.025   0.040
  23  3.787   0.303   0.616   0.399   0.415   0.437   0.539   0.486   0.457
              0.035   0.037   0.022   0.015   0.025
  24  3.801   0.311   0.602   0.390   0.386   0.526   0.548   0.509   0.398
              0.036   0.036   0.020   0.012   0.027
  25  3.825   0.302   0.600   0.431   0.412   0.553   0.518   0.497   0.385
              0.035   0.037   0.018   0.012   0.025
  26  3.810   0.304   0.599   0.428   0.471   0.470   0.520   0.450   0.442
              0.035   0.036   0.020   0.012   0.022
  27  3.894   0.375   0.589   0.274   0.501   0.522   0.603   0.434   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.159   0.883   0.104   0.222   0.163   0.747   0.626   0.688
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.158   0.883   0.133   0.231   0.128   0.716   0.616   0.728
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.846   0.290   0.027   0.035   0.041
  33  1.242   0.851   0.287   0.032   0.036   0.037
  34  1.237   0.839   0.292   0.043   0.038   0.026
  35  1.240   0.863   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.281   0.046   0.034   0.023
  37  1.241   0.863   0.273   0.022   0.039   0.043
  38  1.182   0.731   0.356   0.025   0.025   0.046
  39  1.180   0.719   0.367   0.029   0.030   0.035
  40  1.180   0.752   0.339   0.023   0.024   0.041
  41  1.236   0.846   0.288   0.025   0.040   0.036
  42  1.237   0.830   0.301   0.033   0.034   0.038
  43  1.243   0.845   0.288   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.036
  45  1.228   0.824   0.301   0.029   0.035   0.040
  46  1.230   0.830   0.298   0.029   0.037   0.035
  47  1.241   0.840   0.290   0.032   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.032
  51  1.172   0.736   0.340   0.034   0.030   0.032
  52  1.177   0.730   0.348   0.032   0.032   0.036
  53  1.177   0.730   0.348   0.032   0.035   0.032
  54  1.173   0.738   0.339   0.033   0.030   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.616   0.324   0.737   0.710   0.855   0.362   0.468   0.407   0.627
              0.029   0.016   0.021   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.056   1.233   0.391   1.305   1.670   0.934   0.059   0.049   0.147
              0.094   0.035   0.026   0.050   0.063
  28  6.071   1.249   0.372   1.068   1.400   1.576   0.093   0.051   0.015
              0.050   0.056   0.047   0.035   0.058
  29  6.071   1.250   0.372   0.976   1.367   1.702   0.116   0.039   0.003
              0.049   0.067   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization    4.  Mean atomic displacement =    0.0088

                     ====================================
                        Begin CG opt. move =     10
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.76600767   10.24536656    8.82482800   1       1  C
    0.64953442    8.85873662    8.94204058   1       2  C
   -0.37929684   11.07906594    8.86920828   1       3  C
   -0.61783351    8.27344904    9.16767870   1       4  C
   -1.68098893   10.48499542    8.89145762   1       5  C
   -1.77811165    9.08391522    9.12687817   1       6  C
   -2.83446644   11.26277852    8.63500674   3       7  N
   -4.08793009   10.95130142    9.19420066   1       8  C
   -3.34670764    8.25010522    9.23022941   4       9  S
   -4.42878792    9.61530275    9.54781149   1      10  C
   -5.06535098   11.96165849    9.36405569   1      11  C
   -6.35236054   11.64968302    9.84688153   1      12  C
   -5.70386495    9.31941770   10.06460594   1      13  C
   -6.67583666   10.33029178   10.19994071   1      14  C
   -2.78218670   12.38375914    7.70005280   1      15  C
   -0.73491310    6.80673983    9.39747480   1      16  C
   -0.22125832    5.88252000    8.45981145   1      17  C
   -1.33673961    6.30598658   10.58239162   1      18  C
   -0.30655648    4.49406697    8.68196072   1      19  C
   -1.42377536    4.92939915   10.81162806   1      20  C
   -0.91761352    4.00404490    9.86100667   1      21  C
   -0.18438334   12.55102966    8.97099229   1      22  C
   -0.88109555   13.29871102    9.95266831   1      23  C
    0.73548794   13.23766764    8.13629331   1      24  C
   -0.68550209   14.68385876   10.09395403   1      25  C
    0.93894228   14.61660507    8.27204122   1      26  C
    0.23012201   15.36097245    9.24971680   1      27  C
    0.58276815   17.09709452    9.30723054   4      28  S
   -1.11298003    2.29223410   10.28017759   4      29  S
   -0.44772310   17.67535303   10.68022025   1      30  C
   -0.41567512    1.44066553    8.84229234   1      31  C
    1.76451783   10.71729877    8.77436395   2      32  H
    1.54762367    8.21003651    8.94218624   2      33  H
   -4.81441673   13.00638309    9.10039615   2      34  H
   -7.09557359   12.46081782    9.95652532   2      35  H
   -5.93087098    8.26882399   10.32233105   2      36  H
   -7.68146657   10.07486411   10.58583911   2      37  H
   -1.86990245   12.29251533    7.07828471   2      38  H
   -2.74676155   13.38313401    8.19514571   2      39  H
   -3.68174394   12.33258956    7.04959732   2      40  H
    0.24820835    6.26536721    7.53139240   2      41  H
   -1.73627397    7.01534382   11.33325393   2      42  H
    0.10174777    3.80818351    7.91902542   2      43  H
   -1.88589757    4.55205178   11.74341420   2      44  H
   -1.58970266   12.76988376   10.62334052   2      45  H
    1.28708389   12.67740416    7.35639494   2      46  H
   -1.24991639   15.22098625   10.87763497   2      47  H
    1.65456657   15.13699649    7.60818117   2      48  H
   -1.52961875   17.53172963   10.47648234   2      49  H
   -0.17151761   17.18615488   11.63812803   2      50  H
   -0.23740132   18.76149715   10.75720462   2      51  H
    0.66393327    1.66553803    8.71075013   2      52  H
   -0.97192156    1.68097533    7.91153325   2      53  H
   -0.53351420    0.36062895    9.06316814   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    11
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  152   50:   58   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  155   41:   49    1:   38
           6     169:  175    1:   27   47:  180
           7     177:  180    1:   35    1:   38
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     172:  180   48:   64   47:  180
          15     156:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     169:  174   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     153:  165   50:   58   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     175:  180   36:   49    1:   38
          32     156:  168   39:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35     176:  180   59:  180   39:   42
          36     175:  180   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   28:   47   47:  180
          39       1:    5   59:  180   39:   42
          40     169:  174   30:   47   43:   46
          41     175:  180   28:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  176    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     161:  170   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     171:  180   48:   57   43:   46
          57       1:    4    1:   40    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:  155   39:   47   43:   46
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     155:  169   31:   50    1:   36
           2       9:  154    1:   34   37:   44
           3       1:   18   35:   50   37:   44
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8       1:   15   51:   67   36:   44
           9     138:  158   37:   51   45:   51
          10      19:  154   35:   50   37:   44
          11       9:  158    1:   36   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   36
          16       1:    8    1:   34   37:   44
          17       7:  154    1:   28    1:   36
          18       1:   13   52:   70   45:   55
          19       1:  137   37:   51   45:   51
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     172:  180    1:   30   37:   44
          25       1:   11   68:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  154   29:   50    1:   36
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   28    1:   36
          32     166:  180   51:   68   37:   44
          33      12:  150   68:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36     155:  167   31:   50   37:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     168:  180   31:   50   37:   44
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     170:  180   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   67    1:   35
          48     159:  169   29:   51   45:   52
          49     155:  174    1:   30    1:   36
          50     174:  180   69:  180   37:   44
          51     172:  180    1:   28   45:   52
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   67    1:   35
          54      16:  150   51:   67   36:   44
          55     167:  180   51:   60    1:   36
          56     149:  164   52:   69   45:   51
          57     155:  171    1:   30   37:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   36   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   208 x    65 x    60 =      811200
PhiOnMesh: Number of (b)points on node 0 =                 5472
PhiOnMesh: nlist on node 0 =                51083

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1404    -5649.0638    -5649.0638  0.00752 -3.2107
   scf:    2    -5649.1644    -5649.1270    -5649.1270  0.00952 -2.9707
   scf:    3    -5649.1368    -5649.0881    -5649.0881  0.00458 -3.1400
   scf:    4    -5649.1367    -5649.1239    -5649.1239  0.00235 -3.1466
   scf:    5    -5649.1367    -5649.1293    -5649.1293  0.00195 -3.1452
   scf:    6    -5649.1365    -5649.1354    -5649.1354  0.00065 -3.1375
   scf:    7    -5649.1365    -5649.1352    -5649.1352  0.00047 -3.1398
   scf:    8    -5649.1365    -5649.1353    -5649.1353  0.00027 -3.1422
   scf:    9    -5649.1365    -5649.1370    -5649.1370  0.00011 -3.1416
   scf:   10    -5649.1365    -5649.1371    -5649.1371  0.00010 -3.1414

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009720
SCF cycle converged after   10 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1365

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.005725    0.004912   -0.009018
----------------------------------------
   Max    0.159490
   Res    0.048323    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.159490    constrained

Stress-tensor-Voigt (kbar):       -0.02       -0.05        0.00        0.01       -0.01       -0.01
(Free)E + p*V (eV/cell)    -5648.3047
Target enthalpy (eV/cell)    -5649.1365
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.800   0.294   0.608   0.423   0.752   0.165   0.527   0.194   0.707
              0.042   0.032   0.004   0.014   0.037
   2  3.807   0.297   0.606   0.358   0.760   0.232   0.573   0.196   0.657
              0.047   0.026   0.006   0.018   0.031
   3  3.983   0.439   0.545   0.452   0.713   0.446   0.478   0.248   0.495
              0.049   0.030   0.007   0.035   0.047
   4  3.991   0.431   0.547   0.472   0.691   0.490   0.464   0.251   0.467
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.522   0.490   0.560   0.739   0.584   0.403   0.244   0.365
              0.063   0.038   0.014   0.056   0.069
   6  3.944   0.388   0.582   0.373   0.705   0.275   0.562   0.271   0.606
              0.049   0.037   0.006   0.041   0.048
   8  4.116   0.511   0.494   0.498   0.703   0.621   0.483   0.255   0.310
              0.066   0.039   0.028   0.049   0.058
  10  3.907   0.366   0.590   0.319   0.636   0.369   0.573   0.323   0.551
              0.050   0.041   0.019   0.029   0.043
  11  3.807   0.303   0.603   0.145   0.706   0.487   0.716   0.257   0.471
              0.033   0.015   0.010   0.025   0.036
  12  3.775   0.281   0.613   0.279   0.703   0.337   0.626   0.236   0.570
              0.048   0.022   0.015   0.019   0.027
  13  3.808   0.301   0.602   0.130   0.703   0.531   0.735   0.246   0.435
              0.028   0.013   0.011   0.028   0.045
  14  3.779   0.278   0.615   0.474   0.665   0.186   0.479   0.272   0.684
              0.034   0.031   0.007   0.013   0.042
  15  3.527  -0.080   0.826   0.379   0.281   0.082   0.506   0.573   0.802
              0.017   0.029   0.033   0.033   0.047
  16  3.946   0.406   0.563   0.456   0.477   0.614   0.480   0.456   0.315
              0.031   0.050   0.041   0.025   0.030
  17  3.799   0.303   0.608   0.441   0.254   0.626   0.514   0.625   0.298
              0.036   0.037   0.025   0.011   0.022
  18  3.787   0.299   0.613   0.324   0.341   0.610   0.598   0.564   0.306
              0.032   0.044   0.025   0.015   0.017
  19  3.816   0.291   0.605   0.362   0.371   0.662   0.570   0.539   0.290
              0.029   0.043   0.024   0.013   0.015
  20  3.813   0.302   0.600   0.471   0.264   0.637   0.492   0.619   0.304
              0.033   0.038   0.024   0.011   0.019
  21  3.891   0.372   0.591   0.272   0.424   0.592   0.608   0.508   0.333
              0.044   0.048   0.044   0.025   0.029
  22  3.941   0.406   0.570   0.455   0.496   0.563   0.480   0.421   0.368
              0.035   0.047   0.036   0.025   0.039
  23  3.787   0.304   0.616   0.398   0.417   0.437   0.540   0.484   0.457
              0.035   0.037   0.022   0.015   0.025
  24  3.800   0.312   0.602   0.388   0.387   0.527   0.549   0.508   0.397
              0.036   0.036   0.019   0.012   0.027
  25  3.825   0.300   0.601   0.432   0.412   0.550   0.518   0.498   0.387
              0.035   0.037   0.018   0.012   0.025
  26  3.811   0.302   0.600   0.429   0.470   0.469   0.520   0.451   0.444
              0.035   0.036   0.020   0.012   0.022
  27  3.894   0.374   0.589   0.274   0.499   0.521   0.603   0.435   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.162   0.884   0.102   0.221   0.163   0.749   0.628   0.690
              0.008   0.012   0.038   0.017   0.028
  31  3.379  -0.161   0.884   0.129   0.230   0.127   0.719   0.618   0.729
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.032   0.035   0.036
  34  1.237   0.839   0.291   0.043   0.038   0.026
  35  1.239   0.863   0.274   0.035   0.035   0.033
  36  1.243   0.858   0.281   0.046   0.034   0.023
  37  1.239   0.864   0.272   0.022   0.038   0.043
  38  1.182   0.731   0.356   0.025   0.025   0.045
  39  1.179   0.720   0.366   0.029   0.030   0.035
  40  1.179   0.752   0.339   0.023   0.024   0.041
  41  1.236   0.846   0.288   0.025   0.040   0.036
  42  1.237   0.831   0.300   0.033   0.034   0.038
  43  1.244   0.845   0.289   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.036
  45  1.228   0.824   0.300   0.029   0.035   0.040
  46  1.230   0.830   0.298   0.029   0.037   0.035
  47  1.241   0.840   0.290   0.032   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.728   0.350   0.034   0.033   0.032
  51  1.172   0.736   0.339   0.034   0.030   0.032
  52  1.177   0.729   0.349   0.032   0.032   0.035
  53  1.177   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.738   0.339   0.033   0.030   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.617   0.325   0.737   0.713   0.855   0.362   0.466   0.407   0.627
              0.028   0.016   0.021   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.056   1.234   0.390   1.309   1.669   0.936   0.058   0.048   0.146
              0.093   0.034   0.026   0.050   0.063
  28  6.072   1.248   0.373   1.068   1.401   1.577   0.093   0.051   0.015
              0.050   0.056   0.047   0.035   0.059
  29  6.072   1.248   0.373   0.976   1.369   1.703   0.117   0.039   0.003
              0.049   0.067   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     11
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.77359718   10.24344252    8.82920241   1       1  C
    0.65425066    8.85904858    8.94835598   1       2  C
   -0.37632075   11.07652858    8.87086129   1       3  C
   -0.61065871    8.26896740    9.17080323   1       4  C
   -1.68041975   10.48400689    8.88623538   1       5  C
   -1.77206144    9.07832928    9.12274277   1       6  C
   -2.84020890   11.25581025    8.62902594   3       7  N
   -4.09213726   10.95087402    9.19404942   1       8  C
   -3.35257340    8.25425081    9.21166017   4       9  S
   -4.43492227    9.61524318    9.54765744   1      10  C
   -5.07012688   11.96091749    9.37213068   1      11  C
   -6.36075388   11.64925878    9.85341914   1      12  C
   -5.71275269    9.32175828   10.07039120   1      13  C
   -6.68009550   10.33622146   10.20408524   1      14  C
   -2.78465435   12.38112378    7.69517048   1      15  C
   -0.72874717    6.80287835    9.40071122   1      16  C
   -0.22254097    5.87532145    8.46037586   1      17  C
   -1.33324410    6.30243593   10.58437834   1      18  C
   -0.30963830    4.48784465    8.68377230   1      19  C
   -1.42276134    4.92717646   10.81303584   1      20  C
   -0.91796217    4.00346325    9.86300992   1      21  C
   -0.18265530   12.55261775    8.97434692   1      22  C
   -0.87699009   13.30519741    9.95523822   1      23  C
    0.73658727   13.24247498    8.13611821   1      24  C
   -0.67950669   14.68900751   10.09385577   1      25  C
    0.94027611   14.62065081    8.27108609   1      26  C
    0.23418386   15.36199750    9.24901906   1      27  C
    0.57896165   17.10092038    9.31150180   4      28  S
   -1.11017672    2.28801651   10.27464573   4      29  S
   -0.44728012   17.67974488   10.68045427   1      30  C
   -0.41587453    1.43616336    8.84284326   1      31  C
    1.77510504   10.72321176    8.77111072   2      32  H
    1.55972813    8.20320082    8.94172111   2      33  H
   -4.81661193   13.00637464    9.10194799   2      34  H
   -7.10536300   12.46542515    9.95559014   2      35  H
   -5.93191327    8.27136120   10.32401893   2      36  H
   -7.69205266   10.07500409   10.58837579   2      37  H
   -1.87126593   12.29306654    7.07209053   2      38  H
   -2.74589862   13.38376715    8.19015791   2      39  H
   -3.68389820   12.33847608    7.04322388   2      40  H
    0.24557116    6.26459922    7.53238708   2      41  H
   -1.73497533    7.01719698   11.33216492   2      42  H
    0.10171329    3.80804529    7.92272913   2      43  H
   -1.88746236    4.55321994   11.74400855   2      44  H
   -1.58867699   12.77110503   10.62157875   2      45  H
    1.28551916   12.67657482    7.35701065   2      46  H
   -1.24792013   15.22184689   10.87535486   2      47  H
    1.65606770   15.13628031    7.60786596   2      48  H
   -1.52589596   17.53220190   10.47767812   2      49  H
   -0.17320247   17.18812361   11.63511854   2      50  H
   -0.24180509   18.76753636   10.76376865   2      51  H
    0.66086187    1.66422158    8.71012910   2      52  H
   -0.96854545    1.67952703    7.91382965   2      53  H
   -0.53032090    0.35456686    9.05665059   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    12
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  152   50:   58   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  155   41:   49    1:   38
           6     169:  175    1:   27   47:  180
           7     177:  180    1:   35    1:   38
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     156:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     169:  174   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     153:  165   50:   58   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     175:  180   36:   49    1:   38
          32     156:  168   39:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35     176:  180   59:  180   39:   42
          36     175:  180   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   28:   47   47:  180
          39       1:    5   59:  180   39:   42
          40     169:  174   30:   47   43:   46
          41     175:  180   28:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  176    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     161:  170   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     171:  180   48:   57   43:   46
          57       1:    4    1:   40    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:  155   39:   47   43:   46
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     155:  169   31:   50    1:   36
           2       9:  154    1:   34   37:   44
           3       1:   18   35:   50   37:   44
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8       1:   15   51:   67   36:   44
           9     138:  158   37:   51   45:   51
          10      19:  154   35:   50   37:   44
          11       9:  158    1:   36   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   36
          16       1:    8    1:   34   37:   44
          17       7:  154    1:   28    1:   36
          18       1:   13   52:   70   45:   55
          19       1:  137   37:   51   45:   51
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     166:  180   51:   68   37:   44
          25       1:   11   68:  180    1:   35
          26     172:  180    1:   30   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  154   29:   50    1:   36
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   28    1:   36
          32     151:  165   51:   68   37:   44
          33      12:  150   68:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     168:  180   31:   50   37:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   67    1:   35
          40     155:  167   31:   50   37:   44
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     170:  180   29:   51   45:   52
          49     155:  174    1:   30    1:   36
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   67    1:   35
          54      16:  150   51:   67   36:   44
          55     155:  171    1:   30   37:   44
          56     172:  180    1:   28   45:   52
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   208 x    65 x    60 =      811200
PhiOnMesh: Number of (b)points on node 0 =                 5472
PhiOnMesh: nlist on node 0 =                51117

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1357    -5649.0137    -5649.0137  0.01197 -3.2991
   scf:    2    -5649.1973    -5649.1011    -5649.1011  0.01559 -2.9203
   scf:    3    -5649.1265    -5649.0509    -5649.0509  0.00726 -3.1866
   scf:    4    -5649.1259    -5649.1005    -5649.1005  0.00405 -3.1966
   scf:    5    -5649.1260    -5649.1136    -5649.1136  0.00318 -3.1954
   scf:    6    -5649.1257    -5649.1236    -5649.1236  0.00102 -3.1826
   scf:    7    -5649.1257    -5649.1236    -5649.1236  0.00079 -3.1852
   scf:    8    -5649.1257    -5649.1237    -5649.1237  0.00038 -3.1905
   scf:    9    -5649.1257    -5649.1263    -5649.1263  0.00015 -3.1892
   scf:   10    -5649.1257    -5649.1263    -5649.1263  0.00014 -3.1891
   scf:   11    -5649.1257    -5649.1263    -5649.1263  0.00010 -3.1884

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009727
SCF cycle converged after   11 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1257

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.000411    0.021799   -0.010304
----------------------------------------
   Max    0.535729
   Res    0.135466    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.535729    constrained

Stress-tensor-Voigt (kbar):        0.02       -0.04       -0.01        0.00       -0.01       -0.01
(Free)E + p*V (eV/cell)    -5648.6902
Target enthalpy (eV/cell)    -5649.1257
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.802   0.298   0.607   0.424   0.752   0.170   0.527   0.194   0.701
              0.042   0.032   0.004   0.014   0.037
   2  3.809   0.303   0.603   0.361   0.759   0.235   0.571   0.197   0.653
              0.047   0.026   0.005   0.018   0.031
   3  3.984   0.441   0.544   0.451   0.715   0.448   0.478   0.245   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.992   0.430   0.548   0.472   0.690   0.491   0.464   0.253   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.147   0.524   0.490   0.560   0.740   0.585   0.403   0.243   0.363
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.393   0.580   0.376   0.708   0.275   0.558   0.268   0.604
              0.049   0.036   0.006   0.041   0.048
   8  4.118   0.511   0.494   0.499   0.703   0.622   0.483   0.255   0.310
              0.066   0.039   0.029   0.049   0.058
  10  3.906   0.368   0.589   0.320   0.635   0.369   0.572   0.323   0.550
              0.050   0.040   0.019   0.029   0.043
  11  3.808   0.307   0.602   0.148   0.707   0.489   0.712   0.256   0.469
              0.032   0.015   0.010   0.025   0.036
  12  3.776   0.282   0.612   0.279   0.703   0.338   0.628   0.237   0.568
              0.048   0.022   0.015   0.019   0.027
  13  3.807   0.299   0.603   0.126   0.705   0.533   0.738   0.244   0.432
              0.028   0.013   0.011   0.028   0.045
  14  3.780   0.280   0.613   0.472   0.664   0.188   0.482   0.273   0.681
              0.034   0.031   0.007   0.013   0.043
  15  3.526  -0.076   0.824   0.380   0.281   0.083   0.504   0.573   0.800
              0.017   0.029   0.033   0.032   0.047
  16  3.946   0.406   0.563   0.455   0.477   0.615   0.480   0.457   0.314
              0.031   0.051   0.041   0.025   0.030
  17  3.798   0.304   0.607   0.439   0.255   0.628   0.516   0.624   0.296
              0.036   0.037   0.025   0.011   0.021
  18  3.787   0.300   0.612   0.322   0.344   0.609   0.600   0.561   0.306
              0.032   0.044   0.025   0.014   0.017
  19  3.816   0.288   0.606   0.363   0.369   0.658   0.570   0.543   0.294
              0.029   0.043   0.024   0.013   0.016
  20  3.813   0.300   0.601   0.472   0.263   0.635   0.491   0.620   0.306
              0.033   0.038   0.024   0.011   0.019
  21  3.890   0.371   0.591   0.272   0.423   0.591   0.608   0.509   0.334
              0.044   0.048   0.044   0.025   0.029
  22  3.941   0.409   0.569   0.455   0.498   0.566   0.479   0.419   0.365
              0.035   0.047   0.036   0.025   0.039
  23  3.787   0.305   0.615   0.395   0.420   0.437   0.542   0.481   0.457
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.313   0.602   0.386   0.388   0.529   0.550   0.506   0.394
              0.036   0.037   0.019   0.012   0.026
  25  3.825   0.298   0.601   0.434   0.411   0.547   0.517   0.499   0.390
              0.035   0.037   0.018   0.012   0.025
  26  3.811   0.300   0.601   0.431   0.468   0.466   0.519   0.454   0.446
              0.035   0.037   0.020   0.012   0.022
  27  3.893   0.372   0.589   0.274   0.498   0.521   0.602   0.437   0.408
              0.044   0.043   0.040   0.021   0.042
  30  3.379  -0.166   0.886   0.099   0.219   0.162   0.751   0.631   0.692
              0.008   0.013   0.039   0.017   0.028
  31  3.380  -0.166   0.886   0.124   0.229   0.127   0.723   0.621   0.730
              0.008   0.014   0.032   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.235   0.845   0.288   0.027   0.034   0.041
  33  1.236   0.851   0.283   0.032   0.035   0.036
  34  1.237   0.840   0.290   0.043   0.038   0.026
  35  1.237   0.862   0.273   0.035   0.035   0.033
  36  1.244   0.857   0.282   0.047   0.035   0.023
  37  1.237   0.864   0.271   0.022   0.038   0.043
  38  1.181   0.731   0.355   0.025   0.025   0.045
  39  1.178   0.721   0.364   0.029   0.030   0.035
  40  1.179   0.752   0.339   0.023   0.024   0.041
  41  1.236   0.846   0.287   0.026   0.040   0.036
  42  1.236   0.831   0.299   0.033   0.034   0.038
  43  1.245   0.845   0.289   0.036   0.037   0.038
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.228   0.825   0.299   0.029   0.035   0.040
  46  1.229   0.830   0.298   0.029   0.037   0.035
  47  1.241   0.840   0.291   0.032   0.042   0.037
  48  1.242   0.856   0.283   0.028   0.036   0.039
  49  1.177   0.728   0.350   0.033   0.031   0.036
  50  1.176   0.727   0.351   0.034   0.033   0.032
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.177   0.729   0.350   0.032   0.032   0.035
  53  1.177   0.728   0.350   0.032   0.035   0.032
  54  1.173   0.738   0.338   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.618   0.327   0.736   0.717   0.855   0.362   0.463   0.406   0.627
              0.028   0.016   0.021   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.057   1.235   0.389   1.314   1.669   0.937   0.056   0.047   0.145
              0.092   0.034   0.026   0.049   0.063
  28  6.073   1.245   0.374   1.067   1.402   1.579   0.093   0.051   0.015
              0.050   0.056   0.047   0.035   0.059
  29  6.073   1.245   0.373   0.975   1.371   1.703   0.117   0.038   0.003
              0.049   0.067   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     12
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.76720241   10.24506367    8.82551663   1       1  C
    0.65027686    8.85878573    8.94303476   1       2  C
   -0.37882834   11.07866651    8.86946849   1       3  C
   -0.61670405    8.27274354    9.16817057   1       4  C
   -1.68089933   10.48483981    8.89063553   1       5  C
   -1.77715922    9.08303588    9.12622717   1       6  C
   -2.83537042   11.26168157    8.63406524   3       7  N
   -4.08859239   10.95123414    9.19417685   1       8  C
   -3.34763104    8.25075782    9.22730622   4       9  S
   -4.42975359    9.61529338    9.54778724   1      10  C
   -5.06610281   11.96154184    9.36532686   1      11  C
   -6.35368183   11.64961623    9.84791068   1      12  C
   -5.70526406    9.31978616   10.06551666   1      13  C
   -6.67650709   10.33122523   10.20059315   1      14  C
   -2.78257516   12.38334428    7.69928422   1      15  C
   -0.73394246    6.80613196    9.39798428   1      16  C
   -0.22146023    5.88138679    8.45990030   1      17  C
   -1.33618934    6.30542764   10.58270437   1      18  C
   -0.30704162    4.49308745    8.68224590   1      19  C
   -1.42361573    4.92904925   10.81184967   1      20  C
   -0.91766840    4.00395333    9.86132202   1      21  C
   -0.18411131   12.55127966    8.97152037   1      22  C
   -0.88044927   13.29973211    9.95307287   1      23  C
    0.73566099   13.23842442    8.13626575   1      24  C
   -0.68455829   14.68466928   10.09393856   1      25  C
    0.93915225   14.61724196    8.27189086   1      26  C
    0.23076143   15.36113381    9.24960696   1      27  C
    0.58216893   17.09769679    9.30790292   4      28  S
   -1.11253873    2.29157016   10.27930676   4      29  S
   -0.44765337   17.67604440   10.68025709   1      30  C
   -0.41570651    1.43995679    8.84237906   1      31  C
    1.76618447   10.71822960    8.77385182   2      32  H
    1.54952916    8.20896043    8.94211302   2      33  H
   -4.81476230   13.00638176    9.10064044   2      34  H
   -7.09711464   12.46154311    9.95637810   2      35  H
   -5.93103506    8.26922340   10.32259676   2      36  H
   -7.68313304   10.07488615   10.58623843   2      37  H
   -1.87011709   12.29260210    7.07730961   2      38  H
   -2.74662571   13.38323368    8.19436052   2      39  H
   -3.68208307   12.33351622    7.04859401   2      40  H
    0.24779320    6.26524631    7.53154898   2      41  H
   -1.73606953    7.01563554   11.33308250   2      42  H
    0.10174234    3.80816175    7.91960846   2      43  H
   -1.88614390    4.55223567   11.74350776   2      44  H
   -1.58954120   12.77007601   10.62306318   2      45  H
    1.28683757   12.67727361    7.35649187   2      46  H
   -1.24960214   15.22112173   10.87727603   2      47  H
    1.65480288   15.13688375    7.60813155   2      48  H
   -1.52903270   17.53180397   10.47667058   2      49  H
   -0.17178284   17.18646480   11.63765427   2      50  H
   -0.23809456   18.76244785   10.75823793   2      51  H
    0.66344977    1.66533080    8.71065236   2      52  H
   -0.97139009    1.68074734    7.91189475   2      53  H
   -0.53301151    0.35967465    9.06214214   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    13
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  152   50:   58   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  155   41:   49    1:   38
           6     169:  175    1:   27   47:  180
           7     177:  180    1:   35    1:   38
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     172:  180   48:   64   47:  180
          15     156:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     169:  174   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     153:  165   50:   58   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     175:  180   36:   49    1:   38
          32     156:  168   39:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35     176:  180   59:  180   39:   42
          36     175:  180   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   28:   47   47:  180
          39       1:    5   59:  180   39:   42
          40     169:  174   30:   47   43:   46
          41     175:  180   28:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  176    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     161:  170   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     171:  180   48:   57   43:   46
          57       1:    4    1:   40    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:  155   39:   47   43:   46
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     155:  169   31:   50    1:   36
           2       9:  154    1:   34   37:   44
           3       1:   18   35:   50   37:   44
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8       1:   15   51:   67   36:   44
           9     138:  158   37:   51   45:   51
          10      19:  154   35:   50   37:   44
          11       9:  158    1:   36   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   36
          16       1:    8    1:   34   37:   44
          17       7:  154    1:   28    1:   36
          18       1:   13   52:   70   45:   55
          19       1:  137   37:   51   45:   51
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     172:  180    1:   30   37:   44
          25       1:   11   68:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  154   29:   50    1:   36
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   28    1:   36
          32     166:  180   51:   68   37:   44
          33      12:  150   68:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36     155:  167   31:   50   37:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     168:  180   31:   50   37:   44
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     170:  180   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   67    1:   35
          48     159:  169   29:   51   45:   52
          49     155:  174    1:   30    1:   36
          50     174:  180   69:  180   37:   44
          51     172:  180    1:   28   45:   52
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   67    1:   35
          54      16:  150   51:   67   36:   44
          55     167:  180   51:   60    1:   36
          56     149:  164   52:   69   45:   51
          57     155:  171    1:   30   37:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   36   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   208 x    65 x    60 =      811200
PhiOnMesh: Number of (b)points on node 0 =                 5472
PhiOnMesh: nlist on node 0 =                51080

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1440    -5649.2244    -5649.2244  0.01261 -3.0567
   scf:    2    -5649.1871    -5649.1197    -5649.1197  0.01278 -3.3751
   scf:    3    -5649.1378    -5649.1895    -5649.1895  0.00778 -3.1624
   scf:    4    -5649.1372    -5649.1452    -5649.1452  0.00316 -3.1444
   scf:    5    -5649.1372    -5649.1408    -5649.1408  0.00260 -3.1434
   scf:    6    -5649.1369    -5649.1363    -5649.1363  0.00085 -3.1541
   scf:    7    -5649.1369    -5649.1359    -5649.1359  0.00075 -3.1543
   scf:    8    -5649.1369    -5649.1350    -5649.1350  0.00046 -3.1532
   scf:    9    -5649.1369    -5649.1348    -5649.1348  0.00020 -3.1492
   scf:   10    -5649.1369    -5649.1349    -5649.1349  0.00020 -3.1490
   scf:   11    -5649.1369    -5649.1358    -5649.1358  0.00013 -3.1497
   scf:   12    -5649.1369    -5649.1360    -5649.1360  0.00011 -3.1494
   scf:   13    -5649.1369    -5649.1361    -5649.1361  0.00009 -3.1492

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009466
SCF cycle converged after   13 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1369

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.005852    0.001605   -0.006211
----------------------------------------
   Max    0.214108
   Res    0.058711    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.214108    constrained

Stress-tensor-Voigt (kbar):       -0.01       -0.05        0.00        0.01       -0.01       -0.01
(Free)E + p*V (eV/cell)    -5648.3569
Target enthalpy (eV/cell)    -5649.1369
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.800   0.294   0.608   0.423   0.752   0.166   0.527   0.194   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.808   0.298   0.605   0.359   0.760   0.232   0.573   0.196   0.657
              0.047   0.026   0.006   0.018   0.031
   3  3.983   0.439   0.545   0.452   0.713   0.446   0.478   0.247   0.495
              0.049   0.030   0.007   0.035   0.047
   4  3.991   0.431   0.547   0.472   0.691   0.490   0.464   0.252   0.467
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.522   0.490   0.560   0.739   0.584   0.403   0.244   0.364
              0.063   0.038   0.014   0.056   0.069
   6  3.944   0.389   0.582   0.373   0.705   0.275   0.561   0.271   0.606
              0.049   0.036   0.006   0.041   0.048
   8  4.117   0.511   0.494   0.498   0.703   0.621   0.483   0.255   0.310
              0.066   0.039   0.028   0.049   0.058
  10  3.907   0.366   0.590   0.319   0.636   0.369   0.573   0.323   0.551
              0.050   0.041   0.019   0.029   0.043
  11  3.807   0.304   0.603   0.145   0.706   0.488   0.715   0.257   0.471
              0.033   0.015   0.010   0.025   0.036
  12  3.775   0.281   0.613   0.279   0.703   0.337   0.626   0.236   0.570
              0.048   0.022   0.015   0.019   0.027
  13  3.808   0.300   0.602   0.129   0.704   0.531   0.736   0.245   0.435
              0.028   0.013   0.011   0.028   0.045
  14  3.779   0.278   0.614   0.474   0.665   0.187   0.479   0.272   0.683
              0.034   0.031   0.007   0.013   0.042
  15  3.526  -0.079   0.826   0.379   0.281   0.082   0.505   0.573   0.802
              0.017   0.029   0.033   0.033   0.047
  16  3.946   0.406   0.563   0.456   0.477   0.614   0.480   0.456   0.315
              0.031   0.050   0.041   0.025   0.030
  17  3.799   0.303   0.608   0.441   0.254   0.627   0.515   0.625   0.298
              0.036   0.037   0.025   0.011   0.022
  18  3.787   0.299   0.613   0.324   0.341   0.610   0.598   0.564   0.306
              0.032   0.044   0.025   0.015   0.017
  19  3.816   0.291   0.605   0.362   0.371   0.661   0.570   0.540   0.291
              0.029   0.043   0.024   0.013   0.016
  20  3.813   0.302   0.600   0.471   0.264   0.637   0.492   0.619   0.304
              0.033   0.038   0.024   0.011   0.019
  21  3.891   0.372   0.591   0.272   0.424   0.592   0.608   0.508   0.333
              0.044   0.048   0.044   0.025   0.029
  22  3.941   0.406   0.570   0.455   0.496   0.564   0.480   0.421   0.367
              0.035   0.047   0.036   0.025   0.039
  23  3.787   0.304   0.615   0.397   0.417   0.437   0.540   0.484   0.457
              0.035   0.037   0.022   0.015   0.025
  24  3.800   0.312   0.602   0.388   0.387   0.528   0.549   0.508   0.397
              0.036   0.037   0.019   0.012   0.027
  25  3.825   0.300   0.601   0.432   0.412   0.550   0.517   0.498   0.387
              0.035   0.037   0.018   0.012   0.025
  26  3.811   0.302   0.600   0.430   0.469   0.468   0.520   0.452   0.444
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.374   0.589   0.274   0.499   0.521   0.603   0.436   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.162   0.885   0.102   0.220   0.163   0.749   0.629   0.690
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.162   0.884   0.129   0.230   0.127   0.720   0.619   0.729
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.237   0.845   0.289   0.027   0.035   0.041
  33  1.239   0.851   0.285   0.032   0.035   0.036
  34  1.237   0.839   0.291   0.043   0.038   0.026
  35  1.238   0.863   0.273   0.035   0.035   0.033
  36  1.243   0.858   0.281   0.046   0.034   0.023
  37  1.239   0.864   0.272   0.022   0.038   0.043
  38  1.181   0.731   0.355   0.025   0.025   0.045
  39  1.179   0.720   0.365   0.029   0.030   0.035
  40  1.179   0.752   0.339   0.023   0.024   0.041
  41  1.236   0.846   0.288   0.025   0.040   0.036
  42  1.237   0.831   0.300   0.033   0.034   0.038
  43  1.244   0.845   0.289   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.036
  45  1.228   0.824   0.300   0.029   0.035   0.040
  46  1.230   0.830   0.298   0.029   0.037   0.035
  47  1.241   0.840   0.290   0.032   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.727   0.350   0.034   0.033   0.032
  51  1.172   0.736   0.339   0.034   0.030   0.032
  52  1.177   0.729   0.349   0.032   0.032   0.035
  53  1.177   0.729   0.349   0.032   0.035   0.032
  54  1.173   0.738   0.339   0.033   0.030   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.617   0.325   0.737   0.714   0.855   0.362   0.466   0.407   0.627
              0.028   0.016   0.021   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.056   1.234   0.390   1.309   1.669   0.936   0.058   0.048   0.146
              0.093   0.034   0.026   0.050   0.063
  28  6.072   1.247   0.373   1.068   1.401   1.577   0.093   0.051   0.015
              0.050   0.056   0.047   0.035   0.059
  29  6.072   1.247   0.373   0.976   1.369   1.703   0.117   0.039   0.003
              0.049   0.067   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization    5.  Mean atomic displacement =    0.0110

                     ====================================
                        Begin CG opt. move =     13
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.77215983   10.24656210    8.82920593   1       1  C
    0.65879068    8.85390850    8.94848243   1       2  C
   -0.37706387   11.07970697    8.87066016   1       3  C
   -0.61215687    8.26766117    9.17014569   1       4  C
   -1.68065463   10.48319842    8.88703195   1       5  C
   -1.77179842    9.08406314    9.12165564   1       6  C
   -2.83729000   11.25530116    8.62897665   3       7  N
   -4.09150843   10.95075634    9.19341456   1       8  C
   -3.35156350    8.25369229    9.21126966   4       9  S
   -4.43543504    9.61850689    9.54793840   1      10  C
   -5.07031550   11.96251133    9.37055650   1      11  C
   -6.35818237   11.65515717    9.85206924   1      12  C
   -5.70936565    9.32260018   10.06825351   1      13  C
   -6.68570131   10.33023104   10.20744440   1      14  C
   -2.78427852   12.37913080    7.69825489   1      15  C
   -0.72868541    6.80098795    9.40079210   1      16  C
   -0.22162905    5.87730369    8.46157128   1      17  C
   -1.33378378    6.30480050   10.58414533   1      18  C
   -0.30915972    4.49070923    8.68266281   1      19  C
   -1.42330228    4.92641417   10.81412959   1      20  C
   -0.91746411    4.00167351    9.86234610   1      21  C
   -0.18133399   12.55272444    8.97280394   1      22  C
   -0.87784153   13.30173193    9.95437410   1      23  C
    0.73535662   13.23983902    8.13803090   1      24  C
   -0.68093970   14.68744158   10.09474133   1      25  C
    0.94114727   14.62011327    8.27028330   1      26  C
    0.23298902   15.36336873    9.25072936   1      27  C
    0.58013994   17.09993239    9.31009095   4      28  S
   -1.11096815    2.28957072   10.27630974   4      29  S
   -0.44638052   17.67946110   10.67967750   1      30  C
   -0.41579346    1.43709598    8.84325383   1      31  C
    1.77158096   10.72121860    8.77170802   2      32  H
    1.55397783    8.20769215    8.94225750   2      33  H
   -4.81809691   13.00325888    9.10360344   2      34  H
   -7.10332602   12.46258191    9.95550030   2      35  H
   -5.93391748    8.27082899   10.32514600   2      36  H
   -7.68692848   10.07678269   10.58644409   2      37  H
   -1.87163001   12.29269044    7.07148629   2      38  H
   -2.74583768   13.38306362    8.19031646   2      39  H
   -3.68491001   12.33844903    7.04201410   2      40  H
    0.24441214    6.26244045    7.53413639   2      41  H
   -1.73345100    7.01485325   11.33053161   2      42  H
    0.10115098    3.80703932    7.92315626   2      43  H
   -1.88725678    4.55321227   11.74348602   2      44  H
   -1.58624882   12.77403934   10.62026849   2      45  H
    1.28474492   12.67818773    7.35795230   2      46  H
   -1.24668697   15.22242108   10.87447434   2      47  H
    1.65593876   15.13647327    7.60779050   2      48  H
   -1.52837723   17.53260791   10.47723907   2      49  H
   -0.17238344   17.18779503   11.63713111   2      50  H
   -0.24198501   18.76777034   10.76396827   2      51  H
    0.66286551    1.66395141    8.71009806   2      52  H
   -0.96985965    1.67944346    7.91192992   2      53  H
   -0.53028829    0.35360353    9.05667812   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    14
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  152   50:   58   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   27   47:  180
           7     177:  180    1:   35    1:   38
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     169:  174   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     153:  165   50:   58   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     175:  180   36:   49    1:   38
          32     156:  168   39:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35     176:  180   59:  180   39:   42
          36     175:  180   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   28:   47   47:  180
          39       1:    5   59:  180   39:   42
          40     169:  174   30:   47   43:   46
          41     175:  180   28:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  176    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     161:  170   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     171:  180   48:   57   43:   46
          57       1:    4    1:   40    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:  155   39:   47   43:   46
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     155:  169   31:   50    1:   36
           2       9:  154    1:   34   37:   44
           3       1:   18   35:   50   37:   44
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8       1:   15   51:   67   36:   44
           9     138:  158   37:   51   45:   51
          10      19:  154   35:   50   37:   44
          11       9:  158    1:   36   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   36
          16       1:    8    1:   34   37:   44
          17       7:  154    1:   28    1:   36
          18       1:   13   52:   70   45:   55
          19       1:  137   37:   51   45:   51
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     151:  165   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     166:  180   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  154   29:   50    1:   36
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   28    1:   36
          32     172:  180    1:   30   37:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     168:  180   31:   50   37:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     155:  167   31:   50   37:   44
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     170:  180   29:   51   45:   52
          49     155:  174    1:   30    1:   36
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54      16:  150   51:   67   36:   44
          55     155:  171    1:   30   37:   44
          56     172:  180    1:   28   45:   52
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   208 x    65 x    60 =      811200
PhiOnMesh: Number of (b)points on node 0 =                 5472
PhiOnMesh: nlist on node 0 =                51117

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1469    -5649.0594    -5649.0594  0.00969 -3.2522
   scf:    2    -5649.1594    -5649.1353    -5649.1353  0.01531 -3.0996
   scf:    3    -5649.1431    -5649.0942    -5649.0942  0.00544 -3.1945
   scf:    4    -5649.1430    -5649.1330    -5649.1330  0.00390 -3.1997
   scf:    5    -5649.1430    -5649.1365    -5649.1365  0.00284 -3.2001
   scf:    6    -5649.1427    -5649.1420    -5649.1420  0.00053 -3.1922
   scf:    7    -5649.1427    -5649.1423    -5649.1423  0.00046 -3.1927
   scf:    8    -5649.1427    -5649.1436    -5649.1436  0.00015 -3.1963
   scf:    9    -5649.1427    -5649.1437    -5649.1437  0.00016 -3.1966
   scf:   10    -5649.1427    -5649.1438    -5649.1438  0.00019 -3.1965
   scf:   11    -5649.1427    -5649.1437    -5649.1437  0.00019 -3.1964
   scf:   12    -5649.1427    -5649.1433    -5649.1433  0.00011 -3.1971
   scf:   13    -5649.1427    -5649.1432    -5649.1432  0.00009 -3.1971

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008715
SCF cycle converged after   13 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1427

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.000163    0.008199   -0.013293
----------------------------------------
   Max    0.209909
   Res    0.056327    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.209909    constrained

Stress-tensor-Voigt (kbar):        0.01       -0.03       -0.01        0.00       -0.01       -0.00
(Free)E + p*V (eV/cell)    -5648.6458
Target enthalpy (eV/cell)    -5649.1427
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.800   0.298   0.607   0.423   0.754   0.167   0.526   0.192   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.358   0.762   0.231   0.572   0.194   0.658
              0.047   0.026   0.006   0.018   0.031
   3  3.983   0.440   0.545   0.453   0.715   0.447   0.477   0.246   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.432   0.547   0.473   0.691   0.490   0.463   0.250   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.522   0.490   0.561   0.738   0.585   0.404   0.245   0.363
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.392   0.580   0.376   0.708   0.276   0.559   0.269   0.603
              0.049   0.036   0.006   0.041   0.048
   8  4.116   0.510   0.495   0.499   0.703   0.620   0.483   0.255   0.310
              0.066   0.039   0.029   0.049   0.058
  10  3.907   0.367   0.589   0.320   0.635   0.370   0.572   0.324   0.549
              0.050   0.041   0.019   0.029   0.043
  11  3.806   0.302   0.604   0.145   0.705   0.487   0.716   0.258   0.471
              0.033   0.015   0.010   0.025   0.036
  12  3.774   0.281   0.613   0.281   0.705   0.334   0.624   0.234   0.573
              0.048   0.021   0.015   0.019   0.027
  13  3.808   0.301   0.602   0.131   0.703   0.531   0.734   0.246   0.434
              0.028   0.013   0.011   0.028   0.045
  14  3.777   0.275   0.616   0.475   0.668   0.182   0.477   0.269   0.689
              0.034   0.030   0.007   0.013   0.042
  15  3.529  -0.072   0.821   0.379   0.281   0.086   0.505   0.573   0.797
              0.017   0.029   0.033   0.033   0.047
  16  3.946   0.405   0.564   0.455   0.476   0.614   0.481   0.458   0.315
              0.031   0.050   0.042   0.025   0.030
  17  3.799   0.301   0.608   0.440   0.252   0.627   0.516   0.628   0.297
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.297   0.613   0.322   0.342   0.609   0.600   0.564   0.306
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.289   0.606   0.362   0.371   0.659   0.572   0.540   0.293
              0.029   0.043   0.024   0.013   0.016
  20  3.812   0.301   0.601   0.472   0.263   0.636   0.491   0.620   0.304
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.372   0.591   0.271   0.423   0.592   0.609   0.509   0.334
              0.044   0.048   0.044   0.025   0.029
  22  3.941   0.406   0.570   0.455   0.496   0.563   0.480   0.421   0.368
              0.035   0.047   0.036   0.025   0.039
  23  3.785   0.302   0.616   0.396   0.418   0.435   0.541   0.484   0.459
              0.035   0.037   0.022   0.015   0.025
  24  3.800   0.311   0.603   0.387   0.386   0.528   0.549   0.509   0.396
              0.036   0.037   0.020   0.012   0.027
  25  3.824   0.298   0.602   0.431   0.412   0.548   0.518   0.499   0.389
              0.035   0.037   0.018   0.012   0.025
  26  3.810   0.301   0.601   0.430   0.469   0.468   0.519   0.452   0.445
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.374   0.589   0.274   0.498   0.521   0.603   0.436   0.408
              0.044   0.043   0.040   0.021   0.042
  30  3.380  -0.161   0.884   0.100   0.220   0.164   0.750   0.630   0.689
              0.008   0.012   0.038   0.017   0.028
  31  3.381  -0.162   0.884   0.126   0.230   0.128   0.721   0.619   0.728
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.237   0.845   0.289   0.027   0.035   0.041
  33  1.241   0.850   0.286   0.032   0.036   0.037
  34  1.238   0.840   0.291   0.043   0.038   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.857   0.281   0.046   0.034   0.023
  37  1.241   0.863   0.274   0.022   0.039   0.043
  38  1.181   0.731   0.355   0.024   0.025   0.045
  39  1.179   0.721   0.364   0.029   0.030   0.035
  40  1.178   0.753   0.338   0.023   0.024   0.040
  41  1.236   0.846   0.288   0.026   0.040   0.036
  42  1.238   0.831   0.301   0.033   0.034   0.038
  43  1.245   0.845   0.289   0.036   0.037   0.038
  44  1.242   0.856   0.283   0.025   0.042   0.037
  45  1.229   0.824   0.301   0.029   0.035   0.040
  46  1.230   0.830   0.298   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.032   0.042   0.037
  48  1.242   0.856   0.283   0.028   0.036   0.039
  49  1.177   0.729   0.349   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.034   0.033   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.349   0.032   0.035   0.032
  54  1.173   0.738   0.338   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.616   0.324   0.737   0.714   0.854   0.361   0.466   0.408   0.627
              0.028   0.016   0.021   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.059   1.239   0.388   1.313   1.674   0.939   0.056   0.045   0.144
              0.092   0.034   0.026   0.049   0.062
  28  6.072   1.245   0.374   1.067   1.401   1.578   0.094   0.051   0.015
              0.050   0.056   0.047   0.035   0.059
  29  6.072   1.245   0.374   0.975   1.370   1.701   0.117   0.039   0.004
              0.050   0.067   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     14
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.77101309   10.24621549    8.82835253   1       1  C
    0.65682129    8.85503669    8.94722229   1       2  C
   -0.37747202   11.07946629    8.87038451   1       3  C
   -0.61320871    8.26883680    9.16968881   1       4  C
   -1.68071123   10.48357810    8.88786552   1       5  C
   -1.77303846    9.08382551    9.12271311   1       6  C
   -2.83684597   11.25677706    8.63015373   3       7  N
   -4.09083390   10.95086686    9.19359089   1       8  C
   -3.35065386    8.25301350    9.21497919   4       9  S
   -4.43412082    9.61776355    9.54790344   1      10  C
   -5.06934103   11.96228707    9.36934679   1      11  C
   -6.35714132   11.65387546    9.85110730   1      12  C
   -5.70841688    9.32194925   10.06762043   1      13  C
   -6.68357453   10.33046101   10.20585959   1      14  C
   -2.78388450   12.38010545    7.69849299   1      15  C
   -0.72990146    6.80217784    9.40014260   1      16  C
   -0.22159000    5.87824818    8.46118475   1      17  C
   -1.33434023    6.30494556   10.58381201   1      18  C
   -0.30866977    4.49125935    8.68256637   1      19  C
   -1.42337479    4.92702371   10.81360221   1      20  C
   -0.91751136    4.00220087    9.86210921   1      21  C
   -0.18197643   12.55239023    8.97250703   1      22  C
   -0.87844475   13.30126934    9.95407310   1      23  C
    0.73542702   13.23951180    8.13762259   1      24  C
   -0.68177674   14.68680030   10.09455564   1      25  C
    0.94068579   14.61944909    8.27065516   1      26  C
    0.23247374   15.36285175    9.25046973   1      27  C
    0.58060928   17.09941526    9.30958482   4      28  S
   -1.11133146    2.29003322   10.27700300   4      29  S
   -0.44667495   17.67867076   10.67981157   1      30  C
   -0.41577335    1.43775774    8.84305148   1      31  C
    1.77033266   10.72052720    8.77220392   2      32  H
    1.55294878    8.20798553    8.94222408   2      33  H
   -4.81732556   13.00398126    9.10291805   2      34  H
   -7.10188923   12.46234162    9.95570335   2      35  H
   -5.93325073    8.27045759   10.32455632   2      36  H
   -7.68605053   10.07634399   10.58639652   2      37  H
   -1.87128005   12.29267001    7.07283333   2      38  H
   -2.74601996   13.38310296    8.19125192   2      39  H
   -3.68425609   12.33730799    7.04353614   2      40  H
    0.24519424    6.26308949    7.53353788   2      41  H
   -1.73405671    7.01503421   11.33112168   2      42  H
    0.10128777    3.80729896    7.92233559   2      43  H
   -1.88699935    4.55298637   11.74349105   2      44  H
   -1.58701040   12.77312255   10.62091495   2      45  H
    1.28522899   12.67797627    7.35761448   2      46  H
   -1.24736129   15.22212052   10.87512242   2      47  H
    1.65567601   15.13656822    7.60786939   2      48  H
   -1.52852885   17.53242195   10.47710757   2      49  H
   -0.17224451   17.18748733   11.63725212   2      50  H
   -0.24108508   18.76653916   10.76264275   2      51  H
    0.66300066    1.66427048    8.71022628   2      52  H
   -0.97021367    1.67974507    7.91192179   2      53  H
   -0.53091822    0.35500788    9.05794204   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    15
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  152   50:   58   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  155   41:   49    1:   38
           6     169:  175    1:   27   47:  180
           7     177:  180    1:   35    1:   38
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     156:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     169:  174   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     153:  165   50:   58   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     175:  180   36:   49    1:   38
          32     156:  168   39:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35     176:  180   59:  180   39:   42
          36     175:  180   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   28:   47   47:  180
          39       1:    5   59:  180   39:   42
          40     169:  174   30:   47   43:   46
          41     175:  180   28:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  176    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     161:  170   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     171:  180   48:   57   43:   46
          57       1:    4    1:   40    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:  155   39:   47   43:   46
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     155:  169   31:   50    1:   36
           2       9:  154    1:   34   37:   44
           3       1:   18   35:   50   37:   44
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8       1:   15   51:   67   36:   44
           9     138:  158   37:   51   45:   51
          10      19:  154   35:   50   37:   44
          11       9:  158    1:   36   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   36
          16       1:    8    1:   34   37:   44
          17       7:  154    1:   28    1:   36
          18       1:   13   52:   70   45:   55
          19       1:  137   37:   51   45:   51
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     151:  165   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     166:  180   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  154   29:   50    1:   36
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   28    1:   36
          32     172:  180    1:   30   37:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     168:  180   31:   50   37:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     155:  167   31:   50   37:   44
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     170:  180   29:   51   45:   52
          49     155:  174    1:   30    1:   36
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54      16:  150   51:   67   36:   44
          55     155:  171    1:   30   37:   44
          56     172:  180    1:   28   45:   52
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   208 x    65 x    60 =      811200
PhiOnMesh: Number of (b)points on node 0 =                 5472
PhiOnMesh: nlist on node 0 =                51095

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1435    -5649.1615    -5649.1615  0.00225 -3.1717
   scf:    2    -5649.1440    -5649.1429    -5649.1429  0.00341 -3.2127
   scf:    3    -5649.1433    -5649.1536    -5649.1536  0.00127 -3.1873
   scf:    4    -5649.1433    -5649.1450    -5649.1450  0.00085 -3.1840
   scf:    5    -5649.1433    -5649.1435    -5649.1435  0.00026 -3.1867
   scf:    6    -5649.1433    -5649.1433    -5649.1433  0.00012 -3.1867
   scf:    7    -5649.1433    -5649.1434    -5649.1434  0.00010 -3.1862
   scf:    8    -5649.1433    -5649.1435    -5649.1435  0.00004 -3.1857

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00004356
SCF cycle converged after    8 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1433

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.002208    0.004151   -0.009006
----------------------------------------
   Max    0.112389
   Res    0.040987    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.112389    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.03       -0.01        0.00       -0.01       -0.00
(Free)E + p*V (eV/cell)    -5648.5796
Target enthalpy (eV/cell)    -5649.1433
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.800   0.297   0.607   0.423   0.754   0.167   0.526   0.193   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.606   0.358   0.762   0.231   0.573   0.195   0.658
              0.047   0.026   0.006   0.018   0.031
   3  3.983   0.440   0.545   0.452   0.714   0.447   0.478   0.246   0.494
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.432   0.547   0.473   0.691   0.490   0.463   0.251   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.522   0.490   0.561   0.738   0.585   0.404   0.245   0.364
              0.063   0.038   0.014   0.056   0.069
   6  3.944   0.391   0.580   0.376   0.707   0.275   0.560   0.269   0.603
              0.049   0.036   0.006   0.041   0.048
   8  4.116   0.511   0.495   0.499   0.703   0.620   0.483   0.255   0.310
              0.066   0.039   0.029   0.049   0.058
  10  3.907   0.367   0.589   0.320   0.635   0.370   0.572   0.324   0.550
              0.050   0.041   0.019   0.029   0.043
  11  3.806   0.302   0.603   0.145   0.705   0.487   0.716   0.257   0.471
              0.033   0.015   0.010   0.025   0.036
  12  3.774   0.281   0.613   0.280   0.704   0.334   0.624   0.235   0.572
              0.048   0.021   0.015   0.019   0.027
  13  3.808   0.301   0.602   0.130   0.703   0.531   0.735   0.246   0.434
              0.028   0.013   0.011   0.028   0.045
  14  3.778   0.276   0.616   0.475   0.667   0.183   0.477   0.270   0.687
              0.034   0.031   0.007   0.013   0.042
  15  3.529  -0.073   0.823   0.379   0.281   0.085   0.505   0.573   0.798
              0.017   0.029   0.033   0.033   0.047
  16  3.946   0.406   0.563   0.455   0.476   0.614   0.481   0.458   0.315
              0.031   0.050   0.042   0.025   0.030
  17  3.799   0.301   0.608   0.440   0.253   0.627   0.516   0.627   0.297
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.298   0.613   0.322   0.342   0.610   0.599   0.564   0.306
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.289   0.606   0.362   0.371   0.660   0.571   0.540   0.292
              0.029   0.043   0.024   0.013   0.016
  20  3.812   0.301   0.601   0.472   0.263   0.636   0.491   0.620   0.304
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.372   0.591   0.272   0.423   0.592   0.609   0.509   0.334
              0.044   0.048   0.044   0.025   0.029
  22  3.941   0.406   0.570   0.455   0.496   0.564   0.480   0.421   0.368
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.303   0.616   0.397   0.418   0.436   0.541   0.484   0.458
              0.035   0.037   0.022   0.015   0.025
  24  3.800   0.311   0.602   0.387   0.387   0.528   0.549   0.508   0.396
              0.036   0.037   0.019   0.012   0.027
  25  3.824   0.298   0.602   0.432   0.412   0.548   0.518   0.499   0.389
              0.035   0.037   0.018   0.012   0.025
  26  3.810   0.301   0.601   0.430   0.469   0.468   0.519   0.452   0.444
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.374   0.589   0.274   0.498   0.521   0.603   0.436   0.408
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.162   0.884   0.100   0.220   0.164   0.750   0.629   0.690
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.162   0.884   0.127   0.230   0.128   0.721   0.619   0.728
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.237   0.845   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.286   0.032   0.036   0.036
  34  1.238   0.840   0.291   0.043   0.038   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.243   0.857   0.281   0.046   0.034   0.023
  37  1.241   0.863   0.274   0.022   0.039   0.043
  38  1.181   0.731   0.355   0.024   0.025   0.045
  39  1.179   0.721   0.364   0.029   0.030   0.035
  40  1.179   0.753   0.339   0.023   0.024   0.040
  41  1.236   0.846   0.288   0.026   0.040   0.036
  42  1.237   0.831   0.301   0.033   0.034   0.038
  43  1.245   0.845   0.289   0.036   0.037   0.038
  44  1.242   0.856   0.283   0.025   0.042   0.037
  45  1.229   0.824   0.301   0.029   0.035   0.040
  46  1.230   0.830   0.298   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.032   0.042   0.037
  48  1.242   0.856   0.283   0.028   0.036   0.039
  49  1.177   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.727   0.350   0.034   0.033   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.177   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.349   0.032   0.035   0.032
  54  1.173   0.738   0.338   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.616   0.324   0.737   0.714   0.854   0.361   0.466   0.408   0.627
              0.028   0.016   0.021   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.058   1.238   0.388   1.312   1.673   0.938   0.056   0.045   0.144
              0.092   0.034   0.026   0.049   0.063
  28  6.072   1.246   0.373   1.067   1.401   1.578   0.093   0.051   0.015
              0.050   0.056   0.047   0.035   0.059
  29  6.072   1.246   0.373   0.975   1.370   1.702   0.117   0.039   0.004
              0.050   0.067   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization    6.  Mean atomic displacement =    0.0084

                     ====================================
                        Begin CG opt. move =     15
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.77193970   10.24527645    8.83172492   1       1  C
    0.66064203    8.85503019    8.95129343   1       2  C
   -0.37544818   11.08149355    8.87100834   1       3  C
   -0.60871902    8.26754441    9.16990313   1       4  C
   -1.67710037   10.48336626    8.88600241   1       5  C
   -1.77069322    9.08399897    9.11867486   1       6  C
   -2.83790288   11.25327202    8.62531593   3       7  N
   -4.09391298   10.95231130    9.19311883   1       8  C
   -3.35131387    8.25656517    9.20127805   4       9  S
   -4.43682120    9.62081300    9.54739925   1      10  C
   -5.07102070   11.96214891    9.37151037   1      11  C
   -6.35961677   11.65318992    9.85554173   1      12  C
   -5.71183908    9.32436621   10.06936715   1      13  C
   -6.68506441   10.33314844   10.20905222   1      14  C
   -2.78516214   12.37770022    7.69666670   1      15  C
   -0.72720018    6.79897672    9.40285918   1      16  C
   -0.22032316    5.87684090    8.46346054   1      17  C
   -1.33229271    6.30141779   10.58428715   1      18  C
   -0.31001903    4.49193303    8.68323117   1      19  C
   -1.42243652    4.92708995   10.81389507   1      20  C
   -0.91731021    3.99893887    9.86282815   1      21  C
   -0.18060362   12.55322484    8.97378466   1      22  C
   -0.87455928   13.30166113    9.95183672   1      23  C
    0.73615173   13.24062477    8.13930949   1      24  C
   -0.68002027   14.68429623   10.09486188   1      25  C
    0.94024948   14.61892324    8.27182464   1      26  C
    0.23445490   15.36614645    9.25148701   1      27  C
    0.58214837   17.10125863    9.30802383   4      28  S
   -1.11205727    2.28906278   10.27883301   4      29  S
   -0.44692690   17.68176121   10.68097117   1      30  C
   -0.41488977    1.43496777    8.84188025   1      31  C
    1.77030835   10.72072486    8.77144996   2      32  H
    1.55523378    8.20852793    8.94330316   2      33  H
   -4.82115786   13.00124128    9.10653467   2      34  H
   -7.10641356   12.46275179    9.95522592   2      35  H
   -5.93741204    8.27189390   10.32763273   2      36  H
   -7.69077565   10.07777600   10.58742689   2      37  H
   -1.87464848   12.29187619    7.06871656   2      38  H
   -2.74538543   13.37996826    8.18809533   2      39  H
   -3.68533923   12.34069888    7.03905850   2      40  H
    0.24190708    6.25875815    7.53615684   2      41  H
   -1.73118292    7.01369498   11.32911228   2      42  H
    0.10076736    3.80384765    7.92409588   2      43  H
   -1.88867134    4.55264316   11.74488635   2      44  H
   -1.58392862   12.77795246   10.61952797   2      45  H
    1.28295147   12.68023845    7.35947451   2      46  H
   -1.24487788   15.22529928   10.87384410   2      47  H
    1.65811043   15.13771113    7.60584543   2      48  H
   -1.53001474   17.53381504   10.47724701   2      49  H
   -0.17189662   17.18861436   11.63861933   2      50  H
   -0.24436413   18.77006946   10.76710066   2      51  H
    0.66473245    1.66263941    8.70974664   2      52  H
   -0.97023712    1.67836975    7.91007697   2      53  H
   -0.52868951    0.35043865    9.05364288   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    16
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  152   50:   58   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  155   41:   49    1:   38
           6     169:  175    1:   27   47:  180
           7     177:  180    1:   35    1:   38
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     156:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     169:  174   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     153:  165   50:   58   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     175:  180   36:   49    1:   38
          32     156:  168   39:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35     176:  180   59:  180   39:   42
          36     175:  180   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   28:   47   47:  180
          39       1:    5   59:  180   39:   42
          40     169:  174   30:   47   43:   46
          41     175:  180   28:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  176    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     161:  170   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     171:  180   48:   57   43:   46
          57       1:    4    1:   40    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:  155   39:   47   43:   46
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     155:  169   31:   50    1:   36
           2       9:  154    1:   34   37:   44
           3       1:   18   35:   50   37:   44
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8       1:   15   51:   67   36:   44
           9     138:  158   37:   51   45:   51
          10      19:  154   35:   50   37:   44
          11       9:  158    1:   36   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   36
          16       1:    8    1:   34   37:   44
          17       7:  154    1:   28    1:   36
          18       1:   13   52:   70   45:   55
          19       1:  137   37:   51   45:   51
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     151:  165   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     166:  180   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  154   29:   50    1:   36
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   28    1:   36
          32     172:  180    1:   30   37:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     168:  180   31:   50   37:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     155:  167   31:   50   37:   44
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     170:  180   29:   51   45:   52
          49     155:  174    1:   30    1:   36
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54      16:  150   51:   67   36:   44
          55     155:  171    1:   30   37:   44
          56     172:  180    1:   28   45:   52
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   208 x    65 x    60 =      811200
PhiOnMesh: Number of (b)points on node 0 =                 5472
PhiOnMesh: nlist on node 0 =                51122

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1502    -5649.0775    -5649.0775  0.00778 -3.1853
   scf:    2    -5649.1650    -5649.1414    -5649.1414  0.01114 -3.1256
   scf:    3    -5649.1479    -5649.1029    -5649.1029  0.00429 -3.1666
   scf:    4    -5649.1478    -5649.1417    -5649.1417  0.00095 -3.1752
   scf:    5    -5649.1478    -5649.1445    -5649.1445  0.00084 -3.1756
   scf:    6    -5649.1477    -5649.1472    -5649.1472  0.00035 -3.1707
   scf:    7    -5649.1477    -5649.1473    -5649.1473  0.00031 -3.1707
   scf:    8    -5649.1477    -5649.1481    -5649.1481  0.00012 -3.1720
   scf:    9    -5649.1477    -5649.1482    -5649.1482  0.00011 -3.1720
   scf:   10    -5649.1477    -5649.1483    -5649.1483  0.00008 -3.1718

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008179
SCF cycle converged after   10 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1477

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.001467    0.020691   -0.016628
----------------------------------------
   Max    0.176001
   Res    0.047084    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.176001    constrained

Stress-tensor-Voigt (kbar):        0.02       -0.05       -0.01       -0.00       -0.00       -0.00
(Free)E + p*V (eV/cell)    -5648.5976
Target enthalpy (eV/cell)    -5649.1477
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.799   0.297   0.608   0.422   0.753   0.168   0.527   0.193   0.703
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.295   0.607   0.357   0.761   0.231   0.574   0.196   0.659
              0.047   0.026   0.005   0.018   0.031
   3  3.984   0.440   0.545   0.452   0.714   0.447   0.478   0.246   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.989   0.433   0.547   0.473   0.692   0.490   0.462   0.250   0.465
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.521   0.490   0.560   0.738   0.584   0.405   0.245   0.363
              0.063   0.038   0.014   0.056   0.069
   6  3.944   0.392   0.580   0.377   0.709   0.275   0.559   0.268   0.603
              0.049   0.036   0.006   0.041   0.048
   8  4.114   0.509   0.496   0.498   0.702   0.620   0.484   0.255   0.311
              0.066   0.039   0.029   0.049   0.058
  10  3.907   0.368   0.589   0.322   0.635   0.371   0.571   0.323   0.548
              0.050   0.040   0.019   0.029   0.043
  11  3.806   0.300   0.604   0.142   0.705   0.488   0.719   0.258   0.471
              0.033   0.015   0.010   0.025   0.036
  12  3.774   0.282   0.613   0.281   0.704   0.334   0.625   0.235   0.572
              0.048   0.021   0.015   0.018   0.027
  13  3.808   0.302   0.601   0.131   0.703   0.531   0.734   0.246   0.433
              0.028   0.013   0.011   0.028   0.045
  14  3.778   0.276   0.615   0.474   0.666   0.183   0.479   0.270   0.687
              0.034   0.031   0.007   0.013   0.042
  15  3.530  -0.073   0.822   0.379   0.279   0.087   0.505   0.575   0.796
              0.017   0.029   0.033   0.033   0.047
  16  3.945   0.406   0.563   0.454   0.476   0.614   0.481   0.458   0.315
              0.031   0.050   0.042   0.025   0.030
  17  3.799   0.298   0.609   0.440   0.249   0.627   0.516   0.631   0.298
              0.036   0.037   0.025   0.011   0.022
  18  3.787   0.296   0.613   0.320   0.342   0.609   0.602   0.564   0.307
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.290   0.605   0.360   0.373   0.660   0.572   0.538   0.292
              0.029   0.043   0.024   0.013   0.015
  20  3.813   0.302   0.600   0.472   0.265   0.635   0.491   0.618   0.305
              0.033   0.038   0.024   0.011   0.019
  21  3.891   0.372   0.591   0.271   0.423   0.592   0.610   0.509   0.333
              0.045   0.048   0.044   0.024   0.029
  22  3.941   0.404   0.571   0.454   0.496   0.563   0.481   0.422   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.300   0.617   0.398   0.415   0.433   0.541   0.487   0.461
              0.035   0.037   0.022   0.015   0.025
  24  3.800   0.309   0.603   0.387   0.384   0.528   0.550   0.511   0.396
              0.036   0.037   0.020   0.012   0.027
  25  3.824   0.299   0.601   0.429   0.415   0.550   0.520   0.496   0.387
              0.035   0.037   0.018   0.012   0.025
  26  3.811   0.304   0.599   0.431   0.470   0.469   0.518   0.451   0.443
              0.035   0.036   0.020   0.012   0.022
  27  3.894   0.374   0.589   0.273   0.499   0.522   0.604   0.436   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.158   0.883   0.100   0.221   0.166   0.749   0.627   0.687
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.158   0.882   0.127   0.232   0.130   0.720   0.616   0.726
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.237   0.846   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.286   0.032   0.036   0.037
  34  1.239   0.840   0.291   0.043   0.038   0.026
  35  1.238   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.857   0.281   0.046   0.034   0.023
  37  1.240   0.863   0.273   0.022   0.038   0.043
  38  1.181   0.731   0.355   0.024   0.025   0.045
  39  1.179   0.721   0.364   0.028   0.030   0.035
  40  1.178   0.753   0.338   0.023   0.024   0.040
  41  1.237   0.846   0.289   0.026   0.040   0.036
  42  1.238   0.832   0.300   0.033   0.034   0.038
  43  1.244   0.845   0.288   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.036
  45  1.229   0.825   0.301   0.029   0.035   0.040
  46  1.230   0.830   0.299   0.029   0.037   0.035
  47  1.242   0.841   0.290   0.032   0.042   0.036
  48  1.240   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.349   0.032   0.031   0.036
  50  1.175   0.727   0.349   0.034   0.033   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.619   0.328   0.735   0.717   0.856   0.364   0.463   0.406   0.625
              0.028   0.016   0.021   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.059   1.239   0.387   1.315   1.673   0.940   0.056   0.045   0.143
              0.091   0.034   0.026   0.049   0.062
  28  6.071   1.246   0.373   1.067   1.400   1.577   0.093   0.051   0.016
              0.050   0.056   0.047   0.035   0.059
  29  6.072   1.246   0.373   0.976   1.369   1.701   0.117   0.039   0.004
              0.050   0.067   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     16
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.77182116   10.24539658    8.83129349   1       1  C
    0.66015324    8.85503102    8.95077261   1       2  C
   -0.37570709   11.08123420    8.87092853   1       3  C
   -0.60929339    8.26770974    9.16987571   1       4  C
   -1.67756231   10.48339336    8.88624076   1       5  C
   -1.77099325    9.08397678    9.11919148   1       6  C
   -2.83776767   11.25372042    8.62593483   3       7  N
   -4.09351907   10.95212651    9.19317922   1       8  C
   -3.35122943    8.25611081    9.20303084   4       9  S
   -4.43647574    9.62042289    9.54746375   1      10  C
   -5.07080582   11.96216659    9.37123359   1      11  C
   -6.35930008   11.65327762    9.85497443   1      12  C
   -5.71140127    9.32405701   10.06914370   1      13  C
   -6.68487381   10.33280463   10.20864379   1      14  C
   -2.78499869   12.37800792    7.69690034   1      15  C
   -0.72754575    6.79938625    9.40251164   1      16  C
   -0.22048523    5.87702093    8.46316940   1      17  C
   -1.33255465    6.30186910   10.58422637   1      18  C
   -0.30984642    4.49184684    8.68314612   1      19  C
   -1.42255655    4.92708147   10.81385760   1      20  C
   -0.91733595    3.99935618    9.86273617   1      21  C
   -0.18077924   12.55311807    8.97362121   1      22  C
   -0.87505635   13.30161101    9.95212282   1      23  C
    0.73605902   13.24048239    8.13909368   1      24  C
   -0.68024497   14.68461658   10.09482270   1      25  C
    0.94030530   14.61899051    8.27167503   1      26  C
    0.23420145   15.36572495    9.25135687   1      27  C
    0.58195147   17.10102281    9.30822352   4      28  S
   -1.11196441    2.28918693   10.27859890   4      29  S
   -0.44689466   17.68136584   10.68082282   1      30  C
   -0.41500281    1.43532469    8.84203008   1      31  C
    1.77031146   10.72069957    8.77154642   2      32  H
    1.55494146    8.20845854    8.94316512   2      33  H
   -4.82066760   13.00159181    9.10607199   2      34  H
   -7.10583476   12.46269932    9.95528700   2      35  H
   -5.93687968    8.27171015   10.32723916   2      36  H
   -7.69017116   10.07759280   10.58729507   2      37  H
   -1.87421755   12.29197774    7.06924322   2      38  H
   -2.74546661   13.38036928    8.18849915   2      39  H
   -3.68520066   12.34026508    7.03963133   2      40  H
    0.24232761    6.25931226    7.53582180   2      41  H
   -1.73155057    7.01386630   11.32936934   2      42  H
    0.10083393    3.80428918    7.92387069   2      43  H
   -1.88845744    4.55268707   11.74470784   2      44  H
   -1.58432287   12.77733457   10.61970541   2      45  H
    1.28324283   12.67994904    7.35923656   2      46  H
   -1.24519558   15.22489262   10.87400763   2      47  H
    1.65779899   15.13756491    7.60610435   2      48  H
   -1.52982465   17.53363682   10.47722917   2      49  H
   -0.17194113   17.18847018   11.63844442   2      50  H
   -0.24394464   18.76961783   10.76653036   2      51  H
    0.66451090    1.66284808    8.70980800   2      52  H
   -0.97023412    1.67854569    7.91031298   2      53  H
   -0.52897463    0.35102319    9.05419288   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    17
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  155   41:   49    1:   38
           6     169:  175    1:   27   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     156:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   39:   47   43:   46
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     153:  165   50:   58   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   28:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   28:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     155:  169   31:   50    1:   36
           2       9:  154    1:   34   37:   44
           3       1:   18   35:   50   37:   44
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8       1:   15   51:   67   36:   44
           9     138:  158   37:   51   45:   51
          10      19:  154   35:   50   37:   44
          11       9:  158    1:   36   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   36
          16       1:    8    1:   34   37:   44
          17       7:  154    1:   28    1:   36
          18       1:   13   52:   70   45:   55
          19       1:  137   37:   51   45:   51
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     151:  165   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     166:  180   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  154   29:   50    1:   36
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   28    1:   36
          32     172:  180    1:   30   37:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     168:  180   31:   50   37:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     155:  167   31:   50   37:   44
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     170:  180   29:   51   45:   52
          49     155:  174    1:   30    1:   36
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54      16:  150   51:   67   36:   44
          55     155:  171    1:   30   37:   44
          56     172:  180    1:   28   45:   52
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                58132

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1478    -5649.1564    -5649.1564  0.00099 -3.1715
   scf:    2    -5649.1480    -5649.1476    -5649.1476  0.00141 -3.1807
   scf:    3    -5649.1477    -5649.1532    -5649.1532  0.00055 -3.1744
   scf:    4    -5649.1477    -5649.1483    -5649.1483  0.00013 -3.1728
   scf:    5    -5649.1477    -5649.1478    -5649.1478  0.00006 -3.1737

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005724
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1477

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.000768    0.017543   -0.015048
----------------------------------------
   Max    0.147228
   Res    0.040690    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.147228    constrained

Stress-tensor-Voigt (kbar):        0.02       -0.05       -0.01       -0.00       -0.00       -0.00
(Free)E + p*V (eV/cell)    -5648.5964
Target enthalpy (eV/cell)    -5649.1477
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.799   0.297   0.608   0.422   0.753   0.167   0.527   0.193   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.295   0.607   0.357   0.761   0.231   0.573   0.195   0.659
              0.047   0.026   0.005   0.018   0.031
   3  3.984   0.440   0.545   0.452   0.714   0.447   0.478   0.246   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.433   0.547   0.473   0.692   0.490   0.462   0.250   0.465
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.521   0.490   0.560   0.738   0.584   0.405   0.245   0.363
              0.063   0.038   0.014   0.056   0.069
   6  3.944   0.392   0.580   0.377   0.708   0.275   0.559   0.268   0.603
              0.049   0.036   0.006   0.041   0.048
   8  4.115   0.509   0.495   0.498   0.702   0.620   0.484   0.255   0.311
              0.066   0.039   0.029   0.049   0.058
  10  3.907   0.368   0.589   0.321   0.635   0.371   0.571   0.324   0.548
              0.050   0.040   0.019   0.029   0.043
  11  3.806   0.301   0.604   0.143   0.705   0.488   0.719   0.258   0.471
              0.033   0.015   0.010   0.025   0.036
  12  3.774   0.282   0.613   0.281   0.704   0.334   0.625   0.235   0.572
              0.048   0.021   0.015   0.018   0.027
  13  3.808   0.302   0.601   0.131   0.703   0.531   0.734   0.246   0.434
              0.028   0.013   0.011   0.028   0.045
  14  3.778   0.276   0.616   0.474   0.667   0.183   0.478   0.270   0.687
              0.034   0.031   0.007   0.013   0.042
  15  3.530  -0.073   0.822   0.379   0.279   0.087   0.505   0.575   0.797
              0.017   0.029   0.033   0.033   0.047
  16  3.945   0.406   0.563   0.454   0.476   0.614   0.481   0.458   0.315
              0.031   0.050   0.042   0.025   0.030
  17  3.799   0.298   0.609   0.440   0.249   0.627   0.516   0.631   0.298
              0.036   0.037   0.025   0.011   0.022
  18  3.787   0.296   0.613   0.321   0.342   0.609   0.602   0.564   0.307
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.290   0.605   0.361   0.373   0.660   0.572   0.538   0.292
              0.029   0.043   0.024   0.013   0.015
  20  3.812   0.302   0.600   0.472   0.264   0.635   0.491   0.618   0.305
              0.033   0.038   0.024   0.011   0.019
  21  3.891   0.372   0.591   0.271   0.423   0.592   0.610   0.509   0.333
              0.045   0.048   0.044   0.025   0.029
  22  3.941   0.404   0.571   0.454   0.496   0.563   0.480   0.422   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.300   0.617   0.398   0.415   0.433   0.541   0.486   0.461
              0.035   0.037   0.022   0.015   0.025
  24  3.800   0.310   0.603   0.387   0.385   0.528   0.550   0.510   0.396
              0.036   0.037   0.020   0.012   0.027
  25  3.824   0.299   0.601   0.430   0.414   0.549   0.520   0.496   0.388
              0.035   0.037   0.018   0.012   0.025
  26  3.811   0.304   0.599   0.431   0.470   0.469   0.518   0.451   0.443
              0.035   0.036   0.020   0.012   0.022
  27  3.894   0.374   0.589   0.273   0.499   0.522   0.604   0.436   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.159   0.883   0.100   0.221   0.166   0.749   0.627   0.687
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.159   0.883   0.127   0.232   0.130   0.720   0.617   0.727
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.237   0.845   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.286   0.032   0.036   0.037
  34  1.239   0.840   0.291   0.043   0.038   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.857   0.281   0.046   0.034   0.023
  37  1.240   0.863   0.273   0.022   0.038   0.043
  38  1.181   0.731   0.355   0.024   0.025   0.045
  39  1.179   0.721   0.364   0.028   0.030   0.035
  40  1.178   0.753   0.338   0.023   0.024   0.040
  41  1.237   0.846   0.289   0.026   0.040   0.036
  42  1.238   0.832   0.300   0.033   0.034   0.038
  43  1.244   0.845   0.289   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.229   0.825   0.301   0.029   0.035   0.040
  46  1.230   0.830   0.299   0.029   0.037   0.035
  47  1.242   0.841   0.290   0.032   0.042   0.037
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.349   0.032   0.031   0.036
  50  1.175   0.727   0.349   0.034   0.033   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.618   0.327   0.736   0.717   0.856   0.363   0.464   0.406   0.625
              0.028   0.016   0.021   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.059   1.239   0.388   1.314   1.673   0.940   0.056   0.045   0.143
              0.091   0.034   0.026   0.049   0.062
  28  6.071   1.246   0.373   1.067   1.401   1.577   0.093   0.051   0.016
              0.050   0.056   0.047   0.035   0.059
  29  6.072   1.246   0.373   0.976   1.369   1.701   0.117   0.039   0.004
              0.050   0.067   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization    7.  Mean atomic displacement =    0.0073

                     ====================================
                        Begin CG opt. move =     17
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.77139433   10.24570766    8.83407916   1       1  C
    0.66038862    8.85690356    8.95393063   1       2  C
   -0.37335885   11.08171607    8.87150707   1       3  C
   -0.60810251    8.26772943    9.17023376   1       4  C
   -1.67528639   10.48486304    8.88489062   1       5  C
   -1.76817750    9.08207120    9.11565282   1       6  C
   -2.83908667   11.25146036    8.62188030   3       7  N
   -4.09340215   10.95410671    9.19206994   1       8  C
   -3.35119224    8.26096048    9.19054554   4       9  S
   -4.43850336    9.62028190    9.54700694   1      10  C
   -5.07358819   11.96051675    9.37309261   1      11  C
   -6.35979080   11.65440547    9.85793139   1      12  C
   -5.71200273    9.32431319   10.07025096   1      13  C
   -6.68649884   10.33420548   10.21178825   1      14  C
   -2.78675957   12.37665419    7.69313356   1      15  C
   -0.72540023    6.80015942    9.40379821   1      16  C
   -0.21931243    5.87675164    8.46653998   1      17  C
   -1.33080123    6.30041510   10.58456167   1      18  C
   -0.31020696    4.48892325    8.68388542   1      19  C
   -1.42213457    4.92292476   10.81486948   1      20  C
   -0.91735216    3.99862867    9.86348812   1      21  C
   -0.17824962   12.55246252    8.97256922   1      22  C
   -0.87314307   13.30098630    9.95112886   1      23  C
    0.73650801   13.24079618    8.14121404   1      24  C
   -0.67750469   14.68605751   10.09435233   1      25  C
    0.94189791   14.62151061    8.27214494   1      26  C
    0.23475533   15.36598929    9.25276764   1      27  C
    0.58428320   17.10387680    9.30634702   4      28  S
   -1.11303434    2.28696746   10.28118456   4      29  S
   -0.44824834   17.68338100   10.68253852   1      30  C
   -0.41404154    1.43280865    8.84017253   1      31  C
    1.76804510   10.71956680    8.77168059   2      32  H
    1.55749709    8.20935064    8.94492706   2      33  H
   -4.82422941   13.00160056    9.10934951   2      34  H
   -7.10865880   12.46184061    9.95513520   2      35  H
   -5.94137441    8.27421351   10.33020907   2      36  H
   -7.69357007   10.07930057   10.58822393   2      37  H
   -1.87794170   12.29050537    7.06567363   2      38  H
   -2.74488224   13.37651914    8.18640255   2      39  H
   -3.68502193   12.34259513    7.03677321   2      40  H
    0.24024409    6.25521836    7.53652943   2      41  H
   -1.72881020    7.01231754   11.32806663   2      42  H
    0.09968837    3.80111007    7.92565556   2      43  H
   -1.88968103    4.55235137   11.74541656   2      44  H
   -1.58175234   12.78179312   10.61930682   2      45  H
    1.28185092   12.68211105    7.36012436   2      46  H
   -1.24271378   15.22761115   10.87298986   2      47  H
    1.65854489   15.13765561    7.60532735   2      48  H
   -1.53107367   17.53545197   10.47738748   2      49  H
   -0.17135879   17.18992556   11.63985583   2      50  H
   -0.24677379   18.77225337   10.77019531   2      51  H
    0.66656313    1.66099592    8.70944921   2      52  H
   -0.97043000    1.67696477    7.90845846   2      53  H
   -0.52699527    0.34789269    9.05049374   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    18
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   27   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   39:   47   43:   46
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     153:  165   50:   58   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   28:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   28:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     155:  169   31:   50    1:   36
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8     138:  158   37:   51   45:   51
           9     172:  180    1:   30   37:   44
          10       9:  154    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     151:  165   51:   68   37:   44
          17       7:  154    1:   29    1:   37
          18      19:  154   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     155:  167   31:   50   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  154   30:   50    1:   37
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   29    1:   37
          32     168:  180   31:   50   37:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     159:  169   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43       1:   18   35:   50   38:   44
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49     155:  174    1:   30    1:   36
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54      16:  150   51:   67   36:   44
          55     155:  171    1:   30   37:   44
          56       1:    8    1:   36   45:   51
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                58168

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1531    -5649.0996    -5649.0996  0.00735 -3.1572
   scf:    2    -5649.1626    -5649.1465    -5649.1465  0.00853 -3.1812
   scf:    3    -5649.1512    -5649.1189    -5649.1189  0.00499 -3.1662
   scf:    4    -5649.1511    -5649.1452    -5649.1452  0.00143 -3.1774
   scf:    5    -5649.1511    -5649.1470    -5649.1470  0.00108 -3.1766
   scf:    6    -5649.1510    -5649.1505    -5649.1505  0.00024 -3.1714
   scf:    7    -5649.1510    -5649.1506    -5649.1506  0.00022 -3.1714
   scf:    8    -5649.1510    -5649.1512    -5649.1512  0.00015 -3.1722
   scf:    9    -5649.1510    -5649.1512    -5649.1512  0.00015 -3.1722
   scf:   10    -5649.1510    -5649.1514    -5649.1514  0.00013 -3.1717
   scf:   11    -5649.1510    -5649.1514    -5649.1514  0.00012 -3.1716
   scf:   12    -5649.1510    -5649.1513    -5649.1513  0.00007 -3.1718

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00006652
SCF cycle converged after   12 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1510

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.011741    0.003437   -0.011393
----------------------------------------
   Max    0.123009
   Res    0.037605    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.123009    constrained

Stress-tensor-Voigt (kbar):        0.01       -0.04       -0.01       -0.01       -0.00        0.00
(Free)E + p*V (eV/cell)    -5648.6009
Target enthalpy (eV/cell)    -5649.1510
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.799   0.294   0.608   0.422   0.751   0.166   0.528   0.195   0.705
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.606   0.358   0.760   0.231   0.573   0.196   0.658
              0.047   0.026   0.005   0.018   0.031
   3  3.983   0.438   0.545   0.452   0.713   0.446   0.478   0.247   0.494
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.431   0.548   0.473   0.691   0.490   0.463   0.251   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.147   0.522   0.490   0.559   0.740   0.584   0.405   0.243   0.363
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.392   0.580   0.376   0.708   0.274   0.559   0.268   0.605
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.510   0.495   0.499   0.703   0.621   0.483   0.255   0.310
              0.066   0.039   0.029   0.049   0.058
  10  3.907   0.369   0.588   0.322   0.634   0.372   0.570   0.324   0.547
              0.050   0.040   0.019   0.029   0.042
  11  3.806   0.301   0.604   0.143   0.705   0.488   0.719   0.258   0.471
              0.033   0.015   0.010   0.025   0.037
  12  3.774   0.281   0.613   0.282   0.704   0.332   0.624   0.235   0.574
              0.048   0.021   0.015   0.019   0.027
  13  3.808   0.301   0.601   0.132   0.702   0.531   0.733   0.246   0.434
              0.028   0.013   0.011   0.028   0.045
  14  3.777   0.277   0.615   0.475   0.668   0.182   0.478   0.269   0.687
              0.034   0.031   0.007   0.013   0.042
  15  3.529  -0.077   0.824   0.380   0.277   0.086   0.505   0.577   0.798
              0.017   0.029   0.033   0.033   0.047
  16  3.945   0.405   0.564   0.455   0.476   0.613   0.481   0.458   0.316
              0.031   0.050   0.042   0.025   0.030
  17  3.799   0.299   0.609   0.441   0.246   0.629   0.515   0.633   0.296
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.296   0.614   0.319   0.343   0.610   0.602   0.564   0.306
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.290   0.605   0.360   0.373   0.660   0.573   0.538   0.292
              0.029   0.043   0.023   0.013   0.015
  20  3.813   0.302   0.600   0.473   0.264   0.634   0.490   0.619   0.306
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.372   0.591   0.271   0.422   0.592   0.609   0.509   0.334
              0.044   0.048   0.044   0.025   0.029
  22  3.941   0.403   0.571   0.454   0.495   0.562   0.481   0.423   0.370
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.300   0.617   0.400   0.414   0.433   0.539   0.487   0.462
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.387   0.383   0.529   0.550   0.512   0.396
              0.036   0.037   0.020   0.012   0.027
  25  3.824   0.298   0.602   0.428   0.415   0.549   0.520   0.496   0.388
              0.035   0.037   0.018   0.012   0.025
  26  3.810   0.304   0.600   0.432   0.469   0.469   0.517   0.452   0.443
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.374   0.589   0.274   0.499   0.522   0.603   0.436   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.156   0.882   0.102   0.223   0.167   0.748   0.625   0.686
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.156   0.881   0.128   0.234   0.131   0.719   0.614   0.725
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.032   0.036   0.037
  34  1.239   0.841   0.291   0.043   0.038   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.857   0.281   0.046   0.034   0.023
  37  1.240   0.863   0.273   0.022   0.038   0.043
  38  1.181   0.731   0.355   0.024   0.025   0.045
  39  1.179   0.721   0.365   0.028   0.030   0.035
  40  1.178   0.753   0.339   0.023   0.024   0.040
  41  1.237   0.846   0.289   0.026   0.040   0.036
  42  1.238   0.832   0.300   0.034   0.034   0.038
  43  1.244   0.845   0.289   0.037   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.230   0.825   0.301   0.029   0.035   0.040
  46  1.231   0.830   0.299   0.029   0.037   0.035
  47  1.242   0.840   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.349   0.034   0.033   0.031
  51  1.172   0.738   0.338   0.034   0.030   0.032
  52  1.176   0.730   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.619   0.328   0.735   0.720   0.854   0.363   0.462   0.407   0.625
              0.028   0.016   0.021   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.060   1.238   0.388   1.319   1.671   0.940   0.055   0.044   0.143
              0.091   0.033   0.026   0.049   0.062
  28  6.072   1.250   0.372   1.068   1.402   1.578   0.092   0.050   0.015
              0.050   0.055   0.047   0.035   0.058
  29  6.073   1.250   0.372   0.978   1.369   1.703   0.116   0.038   0.003
              0.049   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     18
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.77144984   10.24566720    8.83371685   1       1  C
    0.66035801    8.85666002    8.95351990   1       2  C
   -0.37366426   11.08165340    8.87143183   1       3  C
   -0.60825740    8.26772687    9.17018719   1       4  C
   -1.67558240   10.48467189    8.88506622   1       5  C
   -1.76854372    9.08231904    9.11611306   1       6  C
   -2.83891512   11.25175430    8.62240764   3       7  N
   -4.09341735   10.95384916    9.19221422   1       8  C
   -3.35119708    8.26032973    9.19216939   4       9  S
   -4.43823964    9.62030023    9.54706635   1      10  C
   -5.07322631   11.96073133    9.37285082   1      11  C
   -6.35972698   11.65425878    9.85754680   1      12  C
   -5.71192450    9.32427987   10.07010694   1      13  C
   -6.68628748   10.33402328   10.21137928   1      14  C
   -2.78653054   12.37683025    7.69362347   1      15  C
   -0.72567928    6.80005886    9.40363088   1      16  C
   -0.21946497    5.87678667    8.46610160   1      17  C
   -1.33102928    6.30060421   10.58451806   1      18  C
   -0.31016006    4.48930350    8.68378926   1      19  C
   -1.42218945    4.92346539   10.81473788   1      20  C
   -0.91735005    3.99872329    9.86339032   1      21  C
   -0.17857863   12.55254778    8.97270605   1      22  C
   -0.87339192   13.30106755    9.95125814   1      23  C
    0.73644961   13.24075536    8.14093827   1      24  C
   -0.67786110   14.68587010   10.09441350   1      25  C
    0.94169077   14.62118285    8.27208382   1      26  C
    0.23468329   15.36595491    9.25258415   1      27  C
    0.58397993   17.10350560    9.30659108   4      28  S
   -1.11289519    2.28725613   10.28084827   4      29  S
   -0.44807228   17.68311890   10.68231537   1      30  C
   -0.41416656    1.43313589    8.84041413   1      31  C
    1.76833986   10.71971413    8.77166314   2      32  H
    1.55716470    8.20923461    8.94469790   2      33  H
   -4.82376616   13.00159942    9.10892323   2      34  H
   -7.10829150   12.46195230    9.95515495   2      35  H
   -5.94078982    8.27388792   10.32982280   2      36  H
   -7.69312800   10.07907845   10.58810312   2      37  H
   -1.87745733   12.29069687    7.06613789   2      38  H
   -2.74495824   13.37701989    8.18667524   2      39  H
   -3.68504518   12.34229208    7.03714494   2      40  H
    0.24051507    6.25575082    7.53643739   2      41  H
   -1.72916662    7.01251898   11.32823606   2      42  H
    0.09983736    3.80152355    7.92542342   2      43  H
   -1.88952189    4.55239503   11.74532439   2      44  H
   -1.58208667   12.78121323   10.61935866   2      45  H
    1.28203195   12.68182986    7.36000889   2      46  H
   -1.24303657   15.22725758   10.87312223   2      47  H
    1.65844788   15.13764381    7.60542841   2      48  H
   -1.53091122   17.53521589   10.47736689   2      49  H
   -0.17143453   17.18973627   11.63967226   2      50  H
   -0.24640583   18.77191059   10.76971864   2      51  H
    0.66629622    1.66123681    8.70949587   2      52  H
   -0.97040452    1.67717039    7.90869966   2      53  H
   -0.52725270    0.34829985    9.05097485   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    19
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   27   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   39:   47   43:   46
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     153:  165   50:   58   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   28:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   28:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     155:  169   31:   50    1:   36
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8     138:  158   37:   51   45:   51
           9     172:  180    1:   30   37:   44
          10       9:  154    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     151:  165   51:   68   37:   44
          17       7:  154    1:   29    1:   37
          18      19:  154   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     155:  167   31:   50   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  154   30:   50    1:   37
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   29    1:   37
          32     168:  180   31:   50   37:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     159:  169   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43       1:   18   35:   50   38:   44
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49     155:  174    1:   30    1:   36
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54      16:  150   51:   67   36:   44
          55     155:  171    1:   30   37:   44
          56       1:    8    1:   36   45:   51
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                58165

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1511    -5649.1575    -5649.1575  0.00549 -3.1736
   scf:    2    -5649.1512    -5649.1510    -5649.1510  0.00101 -3.1718
   scf:    3    -5649.1511    -5649.1541    -5649.1541  0.00255 -3.1725
   scf:    4    -5649.1511    -5649.1514    -5649.1514  0.00025 -3.1709
   scf:    5    -5649.1511    -5649.1511    -5649.1511  0.00004 -3.1720

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00004032
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1511

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.012288    0.003490   -0.011525
----------------------------------------
   Max    0.098617
   Res    0.032226    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.098617    constrained

Stress-tensor-Voigt (kbar):        0.01       -0.04       -0.01       -0.01       -0.00        0.00
(Free)E + p*V (eV/cell)    -5648.6085
Target enthalpy (eV/cell)    -5649.1511
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.799   0.294   0.608   0.422   0.752   0.166   0.527   0.194   0.705
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.606   0.358   0.760   0.231   0.573   0.196   0.658
              0.047   0.026   0.005   0.018   0.031
   3  3.983   0.438   0.545   0.452   0.713   0.446   0.478   0.247   0.494
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.432   0.547   0.473   0.691   0.490   0.463   0.251   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.147   0.522   0.490   0.559   0.739   0.584   0.405   0.243   0.363
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.392   0.580   0.376   0.708   0.274   0.559   0.268   0.604
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.510   0.495   0.499   0.702   0.621   0.483   0.255   0.310
              0.066   0.039   0.029   0.049   0.058
  10  3.907   0.369   0.588   0.322   0.634   0.372   0.570   0.324   0.547
              0.050   0.040   0.019   0.029   0.042
  11  3.806   0.301   0.604   0.143   0.705   0.488   0.719   0.258   0.471
              0.033   0.015   0.010   0.025   0.037
  12  3.774   0.281   0.613   0.282   0.704   0.332   0.624   0.235   0.574
              0.048   0.021   0.015   0.019   0.027
  13  3.808   0.301   0.601   0.132   0.702   0.531   0.734   0.246   0.434
              0.028   0.013   0.011   0.028   0.045
  14  3.778   0.277   0.615   0.474   0.668   0.182   0.478   0.269   0.687
              0.034   0.031   0.007   0.013   0.042
  15  3.529  -0.076   0.823   0.380   0.278   0.086   0.505   0.577   0.798
              0.017   0.029   0.033   0.033   0.047
  16  3.945   0.405   0.564   0.455   0.476   0.613   0.481   0.458   0.316
              0.031   0.050   0.042   0.025   0.030
  17  3.799   0.299   0.609   0.441   0.247   0.629   0.515   0.632   0.297
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.296   0.614   0.319   0.343   0.610   0.602   0.564   0.306
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.290   0.605   0.360   0.373   0.660   0.573   0.538   0.292
              0.029   0.043   0.024   0.013   0.015
  20  3.813   0.302   0.600   0.473   0.264   0.634   0.490   0.619   0.306
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.372   0.591   0.271   0.422   0.592   0.609   0.509   0.334
              0.044   0.048   0.044   0.025   0.029
  22  3.941   0.403   0.571   0.454   0.495   0.562   0.481   0.423   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.300   0.617   0.399   0.414   0.433   0.539   0.487   0.462
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.387   0.383   0.529   0.550   0.512   0.396
              0.036   0.037   0.020   0.012   0.027
  25  3.824   0.299   0.602   0.429   0.415   0.549   0.520   0.496   0.388
              0.035   0.037   0.018   0.012   0.025
  26  3.811   0.304   0.600   0.432   0.469   0.469   0.517   0.452   0.443
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.374   0.589   0.274   0.499   0.522   0.603   0.436   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.157   0.882   0.102   0.223   0.167   0.748   0.625   0.686
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.156   0.881   0.128   0.234   0.131   0.719   0.614   0.725
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.032   0.036   0.037
  34  1.239   0.841   0.291   0.043   0.038   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.857   0.281   0.046   0.034   0.023
  37  1.240   0.863   0.273   0.022   0.038   0.043
  38  1.181   0.731   0.355   0.024   0.025   0.045
  39  1.179   0.721   0.365   0.028   0.030   0.035
  40  1.178   0.753   0.339   0.023   0.024   0.040
  41  1.237   0.846   0.289   0.026   0.040   0.036
  42  1.238   0.832   0.300   0.034   0.034   0.038
  43  1.244   0.845   0.289   0.037   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.230   0.825   0.301   0.029   0.035   0.040
  46  1.231   0.830   0.299   0.029   0.037   0.035
  47  1.242   0.840   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.349   0.034   0.033   0.031
  51  1.172   0.738   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.619   0.328   0.735   0.720   0.854   0.363   0.462   0.407   0.625
              0.028   0.016   0.021   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.059   1.238   0.388   1.318   1.671   0.940   0.055   0.044   0.143
              0.091   0.033   0.026   0.049   0.062
  28  6.072   1.249   0.372   1.068   1.402   1.578   0.092   0.050   0.015
              0.050   0.056   0.047   0.035   0.058
  29  6.073   1.249   0.372   0.977   1.369   1.703   0.116   0.039   0.003
              0.049   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

cgvc: Finished line minimization    8.  Mean atomic displacement =    0.0064

                     ====================================
                        Begin CG opt. move =     19
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.77083392   10.24647891    8.83561135   1       1  C
    0.66021060    8.85716030    8.95570619   1       2  C
   -0.37417925   11.08163825    8.87178992   1       3  C
   -0.60924905    8.26785257    9.17096040   1       4  C
   -1.67572977   10.48450490    8.88436922   1       5  C
   -1.76752543    9.08420411    9.11266616   1       6  C
   -2.83915335   11.25133263    8.61842550   3       7  N
   -4.09302551   10.95215952    9.19226396   1       8  C
   -3.35137888    8.26420306    9.18088653   4       9  S
   -4.43736211    9.62038164    9.54534303   1      10  C
   -5.07306666   11.96146751    9.37292345   1      11  C
   -6.36134863   11.65490621    9.86002188   1      12  C
   -5.71223524    9.32420048   10.07141315   1      13  C
   -6.68710793   10.33338566   10.21417794   1      14  C
   -2.78794669   12.37578156    7.68999325   1      15  C
   -0.72450448    6.80250657    9.40477838   1      16  C
   -0.21809407    5.87381762    8.46875988   1      17  C
   -1.32934714    6.29794441   10.58456970   1      18  C
   -0.30961775    4.48715488    8.68518439   1      19  C
   -1.42220590    4.92204526   10.81604405   1      20  C
   -0.91753845    3.99648669    9.86430577   1      21  C
   -0.17734619   12.55138915    8.97240117   1      22  C
   -0.87153527   13.30333749    9.95061430   1      23  C
    0.73897331   13.24423994    8.14146017   1      24  C
   -0.67663955   14.68731921   10.09485059   1      25  C
    0.94349347   14.62245746    8.27275343   1      26  C
    0.23728074   15.36690649    9.25151560   1      27  C
    0.58475635   17.10656344    9.30690239   4      28  S
   -1.11305128    2.28333630   10.28149958   4      29  S
   -0.44889065   17.68430799   10.68318853   1      30  C
   -0.41346851    1.43172138    8.83919043   1      31  C
    1.76600472   10.71826451    8.77264492   2      32  H
    1.55808653    8.21182603    8.94727728   2      33  H
   -4.82735161   13.00319798    9.11198794   2      34  H
   -7.10939500   12.46040226    9.95541166   2      35  H
   -5.94538773    8.27639849   10.33269728   2      36  H
   -7.69456718   10.08106940   10.58888224   2      37  H
   -1.88014094   12.28843286    7.06208287   2      38  H
   -2.74442800   13.37365007    8.18588598   2      39  H
   -3.68550179   12.34332814    7.03477841   2      40  H
    0.23984984    6.25230538    7.53528995   2      41  H
   -1.72721607    7.01150957   11.32873658   2      42  H
    0.09840047    3.79830738    7.92660946   2      43  H
   -1.89055663    4.55138134   11.74595096   2      44  H
   -1.58132185   12.78384436   10.62095955   2      45  H
    1.28207164   12.68342729    7.35941593   2      46  H
   -1.24044402   15.22916827   10.87215728   2      47  H
    1.65818751   15.13741094    7.60540323   2      48  H
   -1.53164031   17.53722695   10.47762832   2      49  H
   -0.17090488   17.19155596   11.64063710   2      50  H
   -0.24884877   18.77339687   10.77257399   2      51  H
    0.66765266    1.65909280    8.70926243   2      52  H
   -0.97028322    1.67537976    7.90752189   2      53  H
   -0.52555821    0.34652704    9.04786945   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    20
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  152   50:   58   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   27   47:  180
           7     177:  180    1:   35    1:   38
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     169:  174   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     153:  165   50:   58   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     175:  180   36:   49    1:   38
          32     156:  168   39:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35     176:  180   59:  180   39:   42
          36     175:  180   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   28:   47   47:  180
          39       1:    5   59:  180   39:   42
          40     169:  174   30:   47   43:   46
          41     175:  180   28:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  176    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     161:  170   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     171:  180   48:   57   43:   46
          57       1:    4    1:   40    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:  155   39:   47   43:   46
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     155:  169   31:   50    1:   36
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8     138:  158   37:   51   45:   51
           9     172:  180    1:   30   37:   44
          10       9:  154    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     151:  165   51:   68   37:   44
          17       7:  154    1:   29    1:   37
          18      19:  154   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     155:  167   31:   50   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  154   30:   50    1:   37
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   29    1:   37
          32     168:  180   31:   50   37:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     159:  169   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43       1:   18   35:   50   38:   44
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49     155:  174    1:   30    1:   36
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54      16:  150   51:   67   36:   44
          55     155:  171    1:   30   37:   44
          56       1:    8    1:   36   45:   51
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   208 x    65 x    60 =      811200
PhiOnMesh: Number of (b)points on node 0 =                 5472
PhiOnMesh: nlist on node 0 =                51180

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1544    -5649.1261    -5649.1261  0.01273 -3.1457
   scf:    2    -5649.1567    -5649.1522    -5649.1522  0.00405 -3.1610
   scf:    3    -5649.1539    -5649.1425    -5649.1425  0.00490 -3.1540
   scf:    4    -5649.1536    -5649.1526    -5649.1526  0.00064 -3.1518
   scf:    5    -5649.1536    -5649.1530    -5649.1530  0.00037 -3.1523
   scf:    6    -5649.1536    -5649.1533    -5649.1533  0.00030 -3.1526
   scf:    7    -5649.1536    -5649.1536    -5649.1536  0.00009 -3.1521

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008888
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1536

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.014310    0.005830   -0.011041
----------------------------------------
   Max    0.167773
   Res    0.038149    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.167773    constrained

Stress-tensor-Voigt (kbar):        0.02       -0.05       -0.01       -0.01       -0.00       -0.00
(Free)E + p*V (eV/cell)    -5648.6595
Target enthalpy (eV/cell)    -5649.1536
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.799   0.293   0.609   0.422   0.751   0.165   0.528   0.195   0.707
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.606   0.358   0.760   0.230   0.573   0.195   0.659
              0.047   0.026   0.005   0.018   0.031
   3  3.983   0.438   0.546   0.452   0.712   0.446   0.479   0.248   0.495
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.431   0.548   0.473   0.691   0.490   0.463   0.251   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.147   0.521   0.491   0.560   0.739   0.584   0.406   0.244   0.363
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.391   0.581   0.376   0.707   0.273   0.560   0.269   0.605
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.510   0.495   0.499   0.703   0.620   0.483   0.254   0.310
              0.066   0.039   0.029   0.049   0.058
  10  3.908   0.368   0.589   0.322   0.633   0.371   0.571   0.325   0.547
              0.050   0.040   0.019   0.029   0.042
  11  3.806   0.302   0.604   0.141   0.706   0.489   0.720   0.256   0.469
              0.032   0.015   0.010   0.025   0.037
  12  3.773   0.281   0.614   0.282   0.704   0.331   0.624   0.234   0.574
              0.048   0.021   0.015   0.018   0.027
  13  3.808   0.301   0.602   0.133   0.702   0.530   0.733   0.246   0.434
              0.028   0.013   0.011   0.028   0.045
  14  3.777   0.277   0.616   0.474   0.669   0.181   0.478   0.268   0.688
              0.034   0.031   0.007   0.013   0.043
  15  3.529  -0.079   0.825   0.381   0.276   0.086   0.504   0.579   0.799
              0.017   0.029   0.033   0.033   0.047
  16  3.945   0.405   0.564   0.455   0.477   0.614   0.481   0.457   0.315
              0.031   0.051   0.041   0.025   0.030
  17  3.799   0.301   0.608   0.441   0.247   0.630   0.515   0.632   0.295
              0.036   0.037   0.025   0.011   0.022
  18  3.785   0.297   0.613   0.319   0.343   0.610   0.602   0.563   0.306
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.289   0.606   0.359   0.373   0.661   0.574   0.539   0.292
              0.029   0.043   0.024   0.013   0.016
  20  3.813   0.301   0.600   0.473   0.264   0.634   0.490   0.619   0.306
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.373   0.591   0.271   0.423   0.592   0.608   0.508   0.333
              0.044   0.048   0.044   0.025   0.029
  22  3.941   0.404   0.571   0.455   0.497   0.563   0.480   0.421   0.368
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.301   0.616   0.400   0.414   0.433   0.539   0.487   0.461
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.385   0.383   0.530   0.551   0.511   0.395
              0.036   0.037   0.020   0.012   0.027
  25  3.823   0.297   0.602   0.428   0.415   0.549   0.521   0.496   0.388
              0.035   0.037   0.018   0.012   0.025
  26  3.811   0.301   0.600   0.432   0.467   0.469   0.518   0.454   0.444
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.375   0.589   0.274   0.499   0.522   0.602   0.435   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.156   0.882   0.102   0.222   0.167   0.748   0.625   0.686
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.155   0.881   0.128   0.234   0.131   0.719   0.614   0.725
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.845   0.290   0.027   0.035   0.041
  33  1.240   0.851   0.286   0.032   0.036   0.037
  34  1.239   0.841   0.291   0.043   0.038   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.857   0.281   0.046   0.035   0.024
  37  1.240   0.863   0.273   0.022   0.038   0.043
  38  1.181   0.731   0.355   0.024   0.025   0.045
  39  1.179   0.721   0.365   0.028   0.030   0.035
  40  1.179   0.752   0.339   0.023   0.024   0.040
  41  1.237   0.847   0.288   0.025   0.040   0.036
  42  1.238   0.833   0.299   0.033   0.034   0.038
  43  1.244   0.845   0.289   0.037   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.229   0.825   0.300   0.029   0.035   0.040
  46  1.231   0.830   0.298   0.029   0.037   0.035
  47  1.242   0.840   0.290   0.033   0.042   0.037
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.349   0.034   0.033   0.031
  51  1.172   0.738   0.338   0.034   0.030   0.032
  52  1.176   0.730   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.620   0.329   0.735   0.721   0.854   0.365   0.462   0.406   0.623
              0.028   0.016   0.021   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.060   1.237   0.388   1.321   1.670   0.941   0.054   0.044   0.143
              0.091   0.033   0.027   0.049   0.062
  28  6.073   1.251   0.372   1.069   1.402   1.578   0.092   0.050   0.015
              0.050   0.055   0.046   0.035   0.058
  29  6.073   1.250   0.372   0.978   1.369   1.703   0.116   0.038   0.003
              0.049   0.066   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     20
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.77089499   10.24639843    8.83542351   1       1  C
    0.66022522    8.85711070    8.95548942   1       2  C
   -0.37412819   11.08163975    8.87175442   1       3  C
   -0.60915072    8.26784011    9.17088374   1       4  C
   -1.67571516   10.48452146    8.88443833   1       5  C
   -1.76762639    9.08401721    9.11300793   1       6  C
   -2.83912972   11.25137444    8.61882033   3       7  N
   -4.09306436   10.95232705    9.19225902   1       8  C
   -3.35136085    8.26381901    9.18200525   4       9  S
   -4.43744912    9.62037356    9.54551390   1      10  C
   -5.07308249   11.96139451    9.37291625   1      11  C
   -6.36118784   11.65484202    9.85977647   1      12  C
   -5.71220443    9.32420835   10.07128364   1      13  C
   -6.68702658   10.33344888   10.21390045   1      14  C
   -2.78780628   12.37588554    7.69035320   1      15  C
   -0.72462097    6.80226387    9.40466461   1      16  C
   -0.21823000    5.87411201    8.46849631   1      17  C
   -1.32951393    6.29820814   10.58456458   1      18  C
   -0.30967152    4.48736792    8.68504606   1      19  C
   -1.42220427    4.92218607   10.81591454   1      20  C
   -0.91751977    3.99670845    9.86421500   1      21  C
   -0.17746839   12.55150403    8.97243140   1      22  C
   -0.87171936   13.30311242    9.95067814   1      23  C
    0.73872308   13.24389444    8.14140842   1      24  C
   -0.67676067   14.68717553   10.09480725   1      25  C
    0.94331473   14.62233108    8.27268704   1      26  C
    0.23702320   15.36681214    9.25162155   1      27  C
    0.58467936   17.10626025    9.30687152   4      28  S
   -1.11303580    2.28372496   10.28143500   4      29  S
   -0.44880951   17.68419009   10.68310196   1      30  C
   -0.41353772    1.43186163    8.83931176   1      31  C
    1.76623625   10.71840824    8.77254758   2      32  H
    1.55799513    8.21156909    8.94702153   2      33  H
   -4.82699611   13.00303948    9.11168406   2      34  H
   -7.10928559   12.46055595    9.95538620   2      35  H
   -5.94493184    8.27614956   10.33241227   2      36  H
   -7.69442448   10.08087200   10.58880498   2      37  H
   -1.87987486   12.28865734    7.06248493   2      38  H
   -2.74448057   13.37398419    8.18596424   2      39  H
   -3.68545652   12.34322541    7.03501305   2      40  H
    0.23991580    6.25264700    7.53540372   2      41  H
   -1.72740947    7.01160966   11.32868695   2      42  H
    0.09854294    3.79862627    7.92649186   2      43  H
   -1.89045404    4.55148185   11.74588883   2      44  H
   -1.58139768   12.78358348   10.62080082   2      45  H
    1.28206770   12.68326890    7.35947472   2      46  H
   -1.24070107   15.22897882   10.87225295   2      47  H
    1.65821333   15.13743403    7.60540573   2      48  H
   -1.53156802   17.53702755   10.47760240   2      49  H
   -0.17095740   17.19137553   11.64054143   2      50  H
   -0.24860655   18.77324950   10.77229088   2      51  H
    0.66751817    1.65930538    8.70928557   2      52  H
   -0.97029525    1.67555730    7.90763866   2      53  H
   -0.52572622    0.34670281    9.04817736   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    21
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  152   50:   58   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   27   47:  180
           7     177:  180    1:   35    1:   38
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     169:  174   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     153:  165   50:   58   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     175:  180   36:   49    1:   38
          32     156:  168   39:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35     176:  180   59:  180   39:   42
          36     175:  180   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   28:   47   47:  180
          39       1:    5   59:  180   39:   42
          40     169:  174   30:   47   43:   46
          41     175:  180   28:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  176    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     161:  170   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     171:  180   48:   57   43:   46
          57       1:    4    1:   40    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:  155   39:   47   43:   46
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     155:  169   31:   50    1:   36
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8     138:  158   37:   51   45:   51
           9     172:  180    1:   30   37:   44
          10       9:  154    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     151:  165   51:   68   37:   44
          17       7:  154    1:   29    1:   37
          18      19:  154   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     155:  167   31:   50   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  154   30:   50    1:   37
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   29    1:   37
          32     168:  180   31:   50   37:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     159:  169   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43       1:   18   35:   50   38:   44
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49     155:  174    1:   30    1:   36
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54      16:  150   51:   67   36:   44
          55     155:  171    1:   30   37:   44
          56       1:    8    1:   36   45:   51
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   208 x    65 x    60 =      811200
PhiOnMesh: Number of (b)points on node 0 =                 5472
PhiOnMesh: nlist on node 0 =                51180

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1536    -5649.1562    -5649.1562  0.00055 -3.1548
   scf:    2    -5649.1536    -5649.1536    -5649.1536  0.00040 -3.1526
   scf:    3    -5649.1536    -5649.1548    -5649.1548  0.00023 -3.1537
   scf:    4    -5649.1536    -5649.1537    -5649.1537  0.00010 -3.1540

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009739
SCF cycle converged after    4 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1536

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.016668    0.006200   -0.011306
----------------------------------------
   Max    0.145138
   Res    0.034025    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.145138    constrained

Stress-tensor-Voigt (kbar):        0.02       -0.05       -0.01       -0.01       -0.00       -0.00
(Free)E + p*V (eV/cell)    -5648.6488
Target enthalpy (eV/cell)    -5649.1536
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.293   0.609   0.422   0.751   0.165   0.528   0.195   0.707
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.606   0.358   0.760   0.230   0.573   0.195   0.659
              0.047   0.026   0.005   0.018   0.031
   3  3.983   0.438   0.545   0.452   0.712   0.446   0.479   0.247   0.494
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.431   0.548   0.473   0.691   0.490   0.463   0.251   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.147   0.521   0.490   0.560   0.739   0.584   0.406   0.244   0.363
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.391   0.581   0.376   0.707   0.273   0.560   0.269   0.605
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.510   0.495   0.499   0.703   0.620   0.483   0.254   0.310
              0.066   0.039   0.029   0.049   0.058
  10  3.908   0.368   0.589   0.322   0.633   0.371   0.571   0.325   0.547
              0.050   0.040   0.019   0.029   0.042
  11  3.806   0.301   0.604   0.141   0.706   0.489   0.720   0.257   0.469
              0.032   0.015   0.010   0.025   0.037
  12  3.773   0.281   0.614   0.282   0.704   0.331   0.624   0.234   0.574
              0.048   0.021   0.015   0.018   0.027
  13  3.808   0.301   0.602   0.133   0.702   0.530   0.733   0.246   0.434
              0.028   0.013   0.011   0.028   0.045
  14  3.777   0.277   0.616   0.474   0.669   0.181   0.478   0.268   0.688
              0.034   0.031   0.007   0.013   0.042
  15  3.529  -0.078   0.824   0.381   0.276   0.086   0.504   0.579   0.798
              0.017   0.029   0.033   0.033   0.047
  16  3.946   0.405   0.564   0.455   0.477   0.614   0.481   0.458   0.315
              0.031   0.051   0.041   0.025   0.030
  17  3.799   0.301   0.608   0.441   0.247   0.630   0.515   0.632   0.295
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.297   0.613   0.319   0.343   0.610   0.602   0.563   0.306
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.289   0.606   0.359   0.373   0.661   0.573   0.538   0.292
              0.029   0.043   0.024   0.013   0.016
  20  3.813   0.301   0.600   0.473   0.264   0.634   0.490   0.619   0.306
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.373   0.591   0.271   0.423   0.592   0.608   0.509   0.333
              0.044   0.048   0.044   0.025   0.029
  22  3.941   0.404   0.571   0.455   0.497   0.563   0.480   0.421   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.301   0.616   0.400   0.414   0.433   0.539   0.487   0.461
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.385   0.383   0.530   0.551   0.511   0.395
              0.036   0.037   0.020   0.012   0.027
  25  3.823   0.297   0.602   0.428   0.415   0.549   0.521   0.496   0.388
              0.035   0.037   0.018   0.012   0.025
  26  3.811   0.302   0.600   0.432   0.467   0.469   0.518   0.454   0.444
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.374   0.589   0.274   0.499   0.522   0.602   0.435   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.156   0.882   0.102   0.222   0.167   0.748   0.625   0.686
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.155   0.881   0.128   0.234   0.131   0.719   0.614   0.725
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.845   0.290   0.027   0.035   0.041
  33  1.240   0.851   0.286   0.032   0.036   0.037
  34  1.239   0.841   0.291   0.043   0.038   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.857   0.281   0.046   0.035   0.024
  37  1.240   0.863   0.273   0.022   0.038   0.043
  38  1.181   0.731   0.355   0.024   0.025   0.045
  39  1.179   0.721   0.365   0.028   0.030   0.035
  40  1.179   0.752   0.339   0.023   0.024   0.040
  41  1.237   0.847   0.288   0.025   0.040   0.036
  42  1.238   0.833   0.300   0.033   0.034   0.038
  43  1.244   0.845   0.289   0.037   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.229   0.825   0.301   0.029   0.035   0.040
  46  1.231   0.830   0.298   0.029   0.037   0.035
  47  1.242   0.840   0.290   0.033   0.042   0.037
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.349   0.034   0.033   0.031
  51  1.172   0.738   0.338   0.034   0.030   0.032
  52  1.176   0.730   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.620   0.329   0.735   0.721   0.854   0.365   0.462   0.406   0.624
              0.028   0.016   0.021   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.060   1.237   0.388   1.321   1.670   0.941   0.054   0.044   0.143
              0.091   0.033   0.027   0.049   0.062
  28  6.073   1.250   0.372   1.069   1.402   1.578   0.092   0.050   0.015
              0.050   0.055   0.047   0.035   0.058
  29  6.073   1.250   0.372   0.978   1.369   1.703   0.116   0.038   0.003
              0.049   0.066   0.050   0.028   0.051

mulliken: Qtot =      154.000

cgvc: Finished line minimization    9.  Mean atomic displacement =    0.0058

                     ====================================
                        Begin CG opt. move =     21
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.76899589   10.24590618    8.83675741   1       1  C
    0.65931729    8.85729022    8.95713449   1       2  C
   -0.37574422   11.08175361    8.87193676   1       3  C
   -0.60957017    8.26920748    9.17144786   1       4  C
   -1.67694694   10.48574132    8.88318182   1       5  C
   -1.76863547    9.08618733    9.11024208   1       6  C
   -2.83953797   11.25037323    8.61597381   3       7  N
   -4.09277873   10.95243413    9.19183347   1       8  C
   -3.35163910    8.26593804    9.17152283   4       9  S
   -4.43727443    9.61941854    9.54425365   1      10  C
   -5.07323494   11.96141024    9.37343066   1      11  C
   -6.36021567   11.65356361    9.86098176   1      12  C
   -5.71162334    9.32508034   10.07225241   1      13  C
   -6.68630460   10.33317543   10.21573394   1      14  C
   -2.78833120   12.37487178    7.68778204   1      15  C
   -0.72390052    6.80075226    9.40523709   1      16  C
   -0.21662401    5.87304208    8.46959205   1      17  C
   -1.32837037    6.29776136   10.58512590   1      18  C
   -0.30889806    4.48502622    8.68724915   1      19  C
   -1.42196153    4.92095519   10.81646564   1      20  C
   -0.91810008    3.99338183    9.86604358   1      21  C
   -0.17631640   12.55347710    8.97237242   1      22  C
   -0.87089653   13.30475917    9.95085532   1      23  C
    0.74064181   13.24457211    8.14148913   1      24  C
   -0.67453882   14.68912673   10.09381219   1      25  C
    0.94546999   14.62370658    8.27321273   1      26  C
    0.23907504   15.36920683    9.25137306   1      27  C
    0.58441785   17.10880186    9.30839745   4      28  S
   -1.11249444    2.27968582   10.28049482   4      29  S
   -0.44905390   17.68510366   10.68350589   1      30  C
   -0.41288713    1.43091737    8.83856279   1      31  C
    1.76539816   10.71770519    8.77394489   2      32  H
    1.55812342    8.21469150    8.95008090   2      33  H
   -4.82999782   13.00577646    9.11423163   2      34  H
   -7.11044974   12.45984202    9.95608180   2      35  H
   -5.94908823    8.27765556   10.33515454   2      36  H
   -7.69515054   10.08249439   10.58982438   2      37  H
   -1.88154746   12.28612206    7.05789400   2      38  H
   -2.74396940   13.37151994    8.18575297   2      39  H
   -3.68719051   12.34345556    7.03245545   2      40  H
    0.23954845    6.24905370    7.53458230   2      41  H
   -1.72578278    7.01022843   11.32972485   2      42  H
    0.09703295    3.79563366    7.92733894   2      43  H
   -1.89142714    4.55016442   11.74663693   2      44  H
   -1.58080862   12.78577398   10.62260874   2      45  H
    1.28295505   12.68500231    7.35829170   2      46  H
   -1.23862229   15.23083645   10.87202872   2      47  H
    1.65821408   15.13764736    7.60516018   2      48  H
   -1.53203824   17.53890023   10.47796634   2      49  H
   -0.17064765   17.19325888   11.64114355   2      50  H
   -0.25069595   18.77405377   10.77452287   2      51  H
    0.66819346    1.65716099    8.70906946   2      52  H
   -0.96986889    1.67379714    7.90694867   2      53  H
   -0.52427836    0.34554727    9.04551563   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    22
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   27   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   39:   47   43:   46
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     153:  165   50:   58   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   28:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   28:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   36
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8     138:  158   37:   51   45:   51
           9     172:  180    1:   30   37:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:   10   30:   50    1:   37
          16     151:  165   51:   68   37:   44
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26       1:   19   35:   50   38:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      11:  155   30:   50    1:   37
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   29    1:   37
          32     156:  168   31:   50   37:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     159:  169   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     172:  180    1:   28   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     149:  164   52:   69   45:   51
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   36
          55     156:  171    1:   30   37:   44
          56     165:  180   52:   69   45:   51
          57     169:  180   31:   50   37:   44
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                58132

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1572    -5649.1513    -5649.1513  0.00516 -3.1502
   scf:    2    -5649.1586    -5649.1560    -5649.1560  0.00348 -3.1721
   scf:    3    -5649.1569    -5649.1542    -5649.1542  0.00220 -3.1609
   scf:    4    -5649.1568    -5649.1564    -5649.1564  0.00039 -3.1552
   scf:    5    -5649.1568    -5649.1566    -5649.1566  0.00021 -3.1560
   scf:    6    -5649.1568    -5649.1566    -5649.1566  0.00016 -3.1559
   scf:    7    -5649.1568    -5649.1566    -5649.1566  0.00013 -3.1557
   scf:    8    -5649.1568    -5649.1566    -5649.1566  0.00016 -3.1557
   scf:    9    -5649.1568    -5649.1566    -5649.1566  0.00015 -3.1558
   scf:   10    -5649.1568    -5649.1567    -5649.1567  0.00006 -3.1560

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005956
SCF cycle converged after   10 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1568

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.012413    0.014658   -0.009254
----------------------------------------
   Max    0.075433
   Res    0.023169    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.075433    constrained

Stress-tensor-Voigt (kbar):        0.02       -0.04       -0.01       -0.01       -0.00       -0.00
(Free)E + p*V (eV/cell)    -5648.7332
Target enthalpy (eV/cell)    -5649.1568
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.293   0.609   0.422   0.751   0.165   0.528   0.195   0.707
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.295   0.607   0.359   0.759   0.228   0.572   0.196   0.661
              0.047   0.026   0.005   0.018   0.031
   3  3.983   0.438   0.545   0.452   0.713   0.447   0.478   0.247   0.494
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.432   0.547   0.473   0.691   0.491   0.463   0.251   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.521   0.491   0.560   0.738   0.585   0.406   0.245   0.363
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.390   0.581   0.376   0.707   0.272   0.561   0.269   0.606
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.511   0.495   0.500   0.703   0.620   0.483   0.254   0.310
              0.066   0.039   0.029   0.049   0.058
  10  3.908   0.369   0.589   0.322   0.632   0.372   0.571   0.326   0.547
              0.050   0.040   0.020   0.029   0.042
  11  3.806   0.303   0.603   0.140   0.707   0.490   0.720   0.256   0.468
              0.032   0.015   0.010   0.025   0.037
  12  3.773   0.282   0.613   0.283   0.704   0.331   0.623   0.235   0.574
              0.048   0.021   0.015   0.018   0.027
  13  3.808   0.302   0.601   0.135   0.701   0.530   0.732   0.247   0.434
              0.028   0.013   0.012   0.028   0.045
  14  3.777   0.276   0.616   0.475   0.669   0.180   0.478   0.268   0.689
              0.034   0.031   0.007   0.013   0.043
  15  3.529  -0.078   0.824   0.382   0.275   0.087   0.504   0.580   0.797
              0.017   0.029   0.033   0.033   0.046
  16  3.945   0.405   0.564   0.455   0.477   0.614   0.480   0.457   0.315
              0.031   0.050   0.041   0.025   0.030
  17  3.799   0.301   0.608   0.442   0.245   0.631   0.514   0.633   0.294
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.297   0.613   0.319   0.342   0.610   0.602   0.564   0.305
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.290   0.605   0.359   0.373   0.662   0.573   0.538   0.290
              0.029   0.043   0.024   0.013   0.016
  20  3.813   0.302   0.600   0.473   0.265   0.634   0.490   0.618   0.306
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.373   0.591   0.271   0.424   0.593   0.609   0.508   0.333
              0.044   0.048   0.044   0.024   0.029
  22  3.941   0.405   0.570   0.455   0.497   0.563   0.480   0.421   0.368
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.302   0.616   0.401   0.414   0.434   0.538   0.487   0.460
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.386   0.382   0.531   0.551   0.512   0.394
              0.036   0.037   0.020   0.012   0.027
  25  3.823   0.298   0.602   0.428   0.415   0.549   0.520   0.496   0.388
              0.035   0.037   0.018   0.012   0.025
  26  3.810   0.301   0.601   0.432   0.466   0.469   0.518   0.455   0.444
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.374   0.589   0.274   0.499   0.522   0.602   0.435   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.157   0.882   0.102   0.222   0.166   0.748   0.626   0.686
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.156   0.882   0.127   0.233   0.130   0.720   0.615   0.726
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.290   0.027   0.035   0.041
  33  1.240   0.851   0.286   0.032   0.036   0.037
  34  1.238   0.841   0.291   0.043   0.038   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.857   0.280   0.046   0.035   0.024
  37  1.240   0.863   0.273   0.022   0.038   0.043
  38  1.180   0.732   0.355   0.024   0.025   0.045
  39  1.180   0.721   0.365   0.028   0.030   0.035
  40  1.178   0.753   0.339   0.022   0.024   0.040
  41  1.237   0.847   0.288   0.025   0.041   0.036
  42  1.238   0.833   0.299   0.033   0.035   0.038
  43  1.244   0.845   0.289   0.037   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.229   0.825   0.300   0.029   0.035   0.040
  46  1.231   0.830   0.298   0.029   0.037   0.035
  47  1.242   0.840   0.290   0.033   0.042   0.036
  48  1.242   0.856   0.283   0.028   0.036   0.039
  49  1.177   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.349   0.034   0.033   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.619   0.327   0.735   0.722   0.852   0.364   0.462   0.407   0.624
              0.028   0.016   0.021   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.060   1.236   0.388   1.323   1.669   0.942   0.054   0.044   0.142
              0.090   0.033   0.027   0.049   0.062
  28  6.073   1.250   0.372   1.069   1.402   1.578   0.092   0.050   0.015
              0.050   0.055   0.047   0.035   0.058
  29  6.073   1.249   0.372   0.979   1.369   1.703   0.116   0.038   0.003
              0.049   0.066   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     22
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.76595733   10.24511858    8.83889165   1       1  C
    0.65786460    8.85757746    8.95976660   1       2  C
   -0.37832986   11.08193579    8.87222851   1       3  C
   -0.61024128    8.27139528    9.17235046   1       4  C
   -1.67891781   10.48769310    8.88117141   1       5  C
   -1.77024999    9.08965952    9.10581672   1       6  C
   -2.84019117   11.24877129    8.61141938   3       7  N
   -4.09232173   10.95260545    9.19115259   1       8  C
   -3.35208430    8.26932850    9.15475096   4       9  S
   -4.43699494    9.61789050    9.54223723   1      10  C
   -5.07347887   11.96143541    9.37425371   1      11  C
   -6.35866021   11.65151817    9.86291023   1      12  C
   -5.71069359    9.32647552   10.07380243   1      13  C
   -6.68514943   10.33273790   10.21866752   1      14  C
   -2.78917106   12.37324976    7.68366818   1      15  C
   -0.72274780    6.79833367    9.40615306   1      16  C
   -0.21405444    5.87133020    8.47134523   1      17  C
   -1.32654068    6.29704652   10.58602402   1      18  C
   -0.30766053    4.48127951    8.69077410   1      19  C
   -1.42157314    4.91898578   10.81734741   1      20  C
   -0.91902857    3.98805924    9.86896931   1      21  C
   -0.17447323   12.55663401    8.97227805   1      22  C
   -0.86958001   13.30739397    9.95113882   1      23  C
    0.74371177   13.24565638    8.14161828   1      24  C
   -0.67098387   14.69224865   10.09222008   1      25  C
    0.94891839   14.62590738    8.27405383   1      26  C
    0.24235798   15.37303835    9.25097549   1      27  C
    0.58399944   17.11286844    9.31083894   4      28  S
   -1.11162825    2.27322320   10.27899053   4      29  S
   -0.44944493   17.68656537   10.68415219   1      30  C
   -0.41184617    1.42940655    8.83736443   1      31  C
    1.76405722   10.71658032    8.77618060   2      32  H
    1.55832868    8.21968736    8.95497589   2      33  H
   -4.83480055   13.01015564    9.11830775   2      34  H
   -7.11231237   12.45869974    9.95719475   2      35  H
   -5.95573846    8.28006516   10.33954215   2      36  H
   -7.69631224   10.08509021   10.59145541   2      37  H
   -1.88422362   12.28206560    7.05054852   2      38  H
   -2.74315153   13.36757714    8.18541493   2      39  H
   -3.68996490   12.34382381    7.02836329   2      40  H
    0.23896070    6.24330442    7.53326802   2      41  H
   -1.72318008    7.00801847   11.33138549   2      42  H
    0.09461698    3.79084548    7.92869427   2      43  H
   -1.89298410    4.54805654   11.74783388   2      44  H
   -1.57986612   12.78927879   10.62550142   2      45  H
    1.28437480   12.68777578    7.35639885   2      46  H
   -1.23529625   15.23380865   10.87166994   2      47  H
    1.65821530   15.13798868    7.60476730   2      48  H
   -1.53279060   17.54189651   10.47854864   2      49  H
   -0.17015206   17.19627223   11.64210694   2      50  H
   -0.25403900   18.77534058   10.77809405   2      51  H
    0.66927394    1.65372995    8.70872367   2      52  H
   -0.96918671    1.67098087    7.90584469   2      53  H
   -0.52196176    0.34369841    9.04125687   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    23
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   27   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   39:   47   43:   46
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     153:  165   50:   58   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   28:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   28:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   36
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8     138:  158   37:   51   45:   51
           9     172:  180    1:   30   37:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:   10   30:   50    1:   37
          16     151:  165   51:   68   37:   44
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26       1:   19   35:   50   38:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      11:  155   30:   50    1:   37
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   29    1:   37
          32     156:  168   31:   50   37:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     159:  169   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     172:  180    1:   28   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     149:  164   52:   69   45:   51
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   36
          55     156:  171    1:   30   37:   44
          56     165:  180   52:   69   45:   51
          57     169:  180   31:   50   37:   44
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                58049

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1574    -5649.1480    -5649.1480  0.00820 -3.1502
   scf:    2    -5649.1610    -5649.1542    -5649.1542  0.00592 -3.1859
   scf:    3    -5649.1566    -5649.1522    -5649.1522  0.00358 -3.1674
   scf:    4    -5649.1563    -5649.1555    -5649.1555  0.00065 -3.1581
   scf:    5    -5649.1563    -5649.1557    -5649.1557  0.00043 -3.1593
   scf:    6    -5649.1563    -5649.1559    -5649.1559  0.00025 -3.1594
   scf:    7    -5649.1563    -5649.1559    -5649.1559  0.00021 -3.1592
   scf:    8    -5649.1563    -5649.1559    -5649.1559  0.00024 -3.1591
   scf:    9    -5649.1563    -5649.1559    -5649.1559  0.00022 -3.1592
   scf:   10    -5649.1563    -5649.1562    -5649.1562  0.00005 -3.1596

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00004863
SCF cycle converged after   10 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1563

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.004748    0.010183   -0.002278
----------------------------------------
   Max    0.186242
   Res    0.051756    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.186242    constrained

Stress-tensor-Voigt (kbar):        0.02       -0.03       -0.01       -0.01       -0.00       -0.00
(Free)E + p*V (eV/cell)    -5648.8428
Target enthalpy (eV/cell)    -5649.1563
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.423   0.750   0.165   0.528   0.195   0.707
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.293   0.607   0.361   0.758   0.225   0.572   0.197   0.664
              0.047   0.026   0.005   0.018   0.031
   3  3.983   0.439   0.545   0.452   0.713   0.448   0.478   0.247   0.494
              0.049   0.030   0.007   0.035   0.047
   4  3.989   0.434   0.547   0.473   0.692   0.491   0.461   0.250   0.465
              0.054   0.028   0.009   0.038   0.048
   5  4.150   0.519   0.491   0.561   0.736   0.586   0.407   0.246   0.363
              0.064   0.038   0.014   0.056   0.069
   6  3.943   0.390   0.581   0.376   0.706   0.270   0.561   0.270   0.607
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.512   0.494   0.500   0.704   0.620   0.482   0.253   0.310
              0.066   0.039   0.029   0.049   0.058
  10  3.909   0.369   0.588   0.322   0.631   0.373   0.571   0.327   0.547
              0.050   0.040   0.020   0.029   0.042
  11  3.807   0.304   0.602   0.139   0.708   0.493   0.720   0.256   0.467
              0.032   0.015   0.010   0.025   0.037
  12  3.773   0.283   0.613   0.284   0.703   0.330   0.622   0.235   0.574
              0.048   0.021   0.015   0.018   0.027
  13  3.808   0.303   0.601   0.138   0.700   0.529   0.729   0.248   0.435
              0.028   0.013   0.012   0.028   0.045
  14  3.777   0.276   0.616   0.476   0.668   0.178   0.478   0.269   0.690
              0.034   0.031   0.007   0.013   0.043
  15  3.529  -0.077   0.824   0.383   0.273   0.089   0.503   0.581   0.795
              0.017   0.029   0.033   0.032   0.046
  16  3.945   0.406   0.563   0.455   0.478   0.613   0.480   0.457   0.315
              0.031   0.050   0.041   0.025   0.030
  17  3.800   0.302   0.608   0.444   0.243   0.633   0.512   0.635   0.293
              0.035   0.037   0.025   0.011   0.022
  18  3.786   0.296   0.613   0.320   0.341   0.611   0.601   0.565   0.305
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.292   0.605   0.359   0.373   0.664   0.572   0.538   0.288
              0.029   0.043   0.023   0.013   0.016
  20  3.813   0.303   0.600   0.474   0.266   0.634   0.489   0.616   0.306
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.373   0.591   0.271   0.425   0.593   0.609   0.507   0.333
              0.044   0.048   0.044   0.024   0.029
  22  3.941   0.406   0.570   0.455   0.498   0.562   0.479   0.420   0.368
              0.035   0.047   0.036   0.025   0.039
  23  3.787   0.303   0.615   0.402   0.413   0.435   0.537   0.487   0.459
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.386   0.381   0.532   0.550   0.513   0.394
              0.036   0.037   0.020   0.012   0.027
  25  3.824   0.298   0.602   0.429   0.415   0.550   0.520   0.496   0.387
              0.035   0.037   0.018   0.012   0.025
  26  3.810   0.300   0.601   0.432   0.464   0.470   0.517   0.456   0.444
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.373   0.589   0.275   0.499   0.521   0.602   0.436   0.408
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.157   0.882   0.102   0.220   0.165   0.749   0.628   0.687
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.158   0.882   0.127   0.232   0.128   0.721   0.616   0.727
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.286   0.032   0.036   0.037
  34  1.237   0.841   0.290   0.043   0.038   0.026
  35  1.238   0.862   0.273   0.034   0.035   0.033
  36  1.241   0.858   0.280   0.046   0.034   0.024
  37  1.239   0.863   0.273   0.022   0.038   0.043
  38  1.180   0.732   0.355   0.024   0.025   0.044
  39  1.180   0.721   0.365   0.028   0.030   0.036
  40  1.178   0.753   0.338   0.022   0.024   0.040
  41  1.237   0.847   0.288   0.025   0.041   0.036
  42  1.238   0.833   0.299   0.033   0.035   0.038
  43  1.244   0.844   0.289   0.037   0.037   0.037
  44  1.241   0.857   0.282   0.025   0.042   0.037
  45  1.229   0.825   0.300   0.028   0.035   0.040
  46  1.231   0.830   0.298   0.029   0.037   0.035
  47  1.242   0.840   0.290   0.033   0.042   0.036
  48  1.242   0.856   0.283   0.028   0.036   0.039
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.034   0.033   0.032
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.617   0.325   0.736   0.722   0.849   0.363   0.463   0.409   0.626
              0.028   0.016   0.021   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.061   1.235   0.389   1.327   1.667   0.943   0.053   0.044   0.141
              0.090   0.033   0.027   0.050   0.062
  28  6.073   1.248   0.372   1.069   1.403   1.578   0.092   0.050   0.015
              0.050   0.055   0.047   0.035   0.059
  29  6.073   1.248   0.372   0.979   1.369   1.702   0.115   0.038   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     23
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.76770152   10.24557067    8.83766656   1       1  C
    0.65869847    8.85741258    8.95825572   1       2  C
   -0.37684565   11.08183121    8.87206104   1       3  C
   -0.60985605    8.27013944    9.17183235   1       4  C
   -1.67778649   10.48657274    8.88232542   1       5  C
   -1.76932322    9.08766642    9.10835696   1       6  C
   -2.83981622   11.24969083    8.61403371   3       7  N
   -4.09258406   10.95250711    9.19154343   1       8  C
   -3.35182875    8.26738231    9.16437832   4       9  S
   -4.43715537    9.61876762    9.54339469   1      10  C
   -5.07333885   11.96142096    9.37378127   1      11  C
   -6.35955307   11.65269229    9.86180326   1      12  C
   -5.71122728    9.32567466   10.07291269   1      13  C
   -6.68581252   10.33298905   10.21698359   1      14  C
   -2.78868896   12.37418083    7.68602961   1      15  C
   -0.72340948    6.79972199    9.40562728   1      16  C
   -0.21552942    5.87231285    8.47033887   1      17  C
   -1.32759096    6.29745685   10.58550848   1      18  C
   -0.30837089    4.48343019    8.68875071   1      19  C
   -1.42179608    4.92011626   10.81684126   1      20  C
   -0.91849560    3.99111450    9.86728989   1      21  C
   -0.17553124   12.55482189    8.97233222   1      22  C
   -0.87033572   13.30588155    9.95097609   1      23  C
    0.74194956   13.24503399    8.14154415   1      24  C
   -0.67302448   14.69045661   10.09313398   1      25  C
    0.94693894   14.62464408    8.27357102   1      26  C
    0.24047351   15.37083899    9.25120370   1      27  C
    0.58423961   17.11053415    9.30943748   4      28  S
   -1.11212546    2.27693287   10.27985402   4      29  S
   -0.44922047   17.68572632   10.68378120   1      30  C
   -0.41244370    1.43027379    8.83805231   1      31  C
    1.76482695   10.71722602    8.77489726   2      32  H
    1.55821086    8.21681964    8.95216608   2      33  H
   -4.83204369   13.00764191    9.11596798   2      34  H
   -7.11124318   12.45935543    9.95655590   2      35  H
   -5.95192110    8.27868201   10.33702358   2      36  H
   -7.69564540   10.08360016   10.59051917   2      37  H
   -1.88268746   12.28439408    7.05476496   2      38  H
   -2.74362100   13.36984038    8.18560897   2      39  H
   -3.68837235   12.34361243    7.03071227   2      40  H
    0.23929808    6.24660461    7.53402244   2      41  H
   -1.72467408    7.00928703   11.33043225   2      42  H
    0.09600379    3.79359398    7.92791629   2      43  H
   -1.89209038    4.54926650   11.74714680   2      44  H
   -1.58040713   12.78726696   10.62384097   2      45  H
    1.28355984   12.68618376    7.35748538   2      46  H
   -1.23720546   15.23210255   10.87187589   2      47  H
    1.65821460   15.13779276    7.60499282   2      48  H
   -1.53235873   17.54017659   10.47821439   2      49  H
   -0.17043654   17.19454251   11.64155393   2      50  H
   -0.25212003   18.77460193   10.77604413   2      51  H
    0.66865373    1.65569943    8.70892216   2      52  H
   -0.96957829    1.67259746    7.90647840   2      53  H
   -0.52329153    0.34475969    9.04370147   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    24
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   27   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   39:   47   43:   46
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     153:  165   50:   58   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   28:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   28:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   36
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8     138:  158   37:   51   45:   51
           9     172:  180    1:   30   37:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:   10   30:   50    1:   37
          16     151:  165   51:   68   37:   44
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26       1:   19   35:   50   38:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      11:  155   30:   50    1:   37
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   29    1:   37
          32     156:  168   31:   50   37:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     159:  169   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     172:  180    1:   28   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     149:  164   52:   69   45:   51
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   36
          55     156:  171    1:   30   37:   44
          56     165:  180   52:   69   45:   51
          57     169:  180   31:   50   37:   44
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                58091

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1578    -5649.1613    -5649.1613  0.00478 -3.1614
   scf:    2    -5649.1588    -5649.1568    -5649.1568  0.00326 -3.1470
   scf:    3    -5649.1575    -5649.1589    -5649.1589  0.00196 -3.1539
   scf:    4    -5649.1574    -5649.1574    -5649.1574  0.00036 -3.1571
   scf:    5    -5649.1574    -5649.1573    -5649.1573  0.00018 -3.1576
   scf:    6    -5649.1574    -5649.1573    -5649.1573  0.00014 -3.1576
   scf:    7    -5649.1574    -5649.1573    -5649.1573  0.00013 -3.1574
   scf:    8    -5649.1574    -5649.1572    -5649.1572  0.00013 -3.1574
   scf:    9    -5649.1574    -5649.1572    -5649.1572  0.00012 -3.1574
   scf:   10    -5649.1574    -5649.1573    -5649.1573  0.00006 -3.1574

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00006281
SCF cycle converged after   10 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1574

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.009637    0.017517   -0.009295
----------------------------------------
   Max    0.122792
   Res    0.031317    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.122792    constrained

Stress-tensor-Voigt (kbar):        0.02       -0.04       -0.01       -0.01       -0.00       -0.00
(Free)E + p*V (eV/cell)    -5648.7650
Target enthalpy (eV/cell)    -5649.1574
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.422   0.750   0.165   0.528   0.195   0.707
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.294   0.607   0.360   0.759   0.227   0.572   0.196   0.662
              0.047   0.026   0.005   0.018   0.031
   3  3.983   0.439   0.545   0.452   0.713   0.447   0.478   0.247   0.494
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.433   0.547   0.473   0.692   0.491   0.462   0.250   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.520   0.491   0.561   0.737   0.585   0.406   0.245   0.363
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.390   0.581   0.376   0.707   0.271   0.561   0.269   0.606
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.511   0.495   0.500   0.703   0.620   0.483   0.254   0.310
              0.066   0.039   0.029   0.049   0.058
  10  3.908   0.369   0.589   0.322   0.632   0.372   0.571   0.326   0.547
              0.050   0.040   0.020   0.029   0.042
  11  3.807   0.303   0.603   0.140   0.707   0.491   0.720   0.256   0.468
              0.032   0.015   0.010   0.025   0.037
  12  3.773   0.282   0.613   0.283   0.703   0.330   0.623   0.235   0.574
              0.048   0.021   0.015   0.018   0.027
  13  3.808   0.302   0.601   0.136   0.701   0.529   0.731   0.247   0.434
              0.028   0.013   0.012   0.028   0.045
  14  3.777   0.276   0.616   0.475   0.669   0.179   0.478   0.269   0.689
              0.034   0.031   0.007   0.013   0.043
  15  3.529  -0.078   0.824   0.382   0.274   0.088   0.503   0.580   0.796
              0.017   0.029   0.033   0.032   0.046
  16  3.945   0.406   0.563   0.455   0.478   0.613   0.480   0.457   0.315
              0.031   0.050   0.041   0.025   0.030
  17  3.800   0.301   0.608   0.443   0.244   0.632   0.513   0.634   0.294
              0.035   0.037   0.025   0.011   0.022
  18  3.786   0.297   0.613   0.319   0.342   0.611   0.602   0.564   0.305
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.291   0.605   0.359   0.373   0.663   0.573   0.538   0.289
              0.029   0.043   0.023   0.013   0.016
  20  3.812   0.303   0.600   0.473   0.266   0.634   0.489   0.617   0.306
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.373   0.591   0.271   0.424   0.593   0.609   0.508   0.333
              0.044   0.048   0.044   0.024   0.029
  22  3.941   0.405   0.570   0.455   0.498   0.563   0.479   0.421   0.368
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.303   0.616   0.401   0.413   0.434   0.538   0.487   0.460
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.386   0.382   0.531   0.551   0.513   0.394
              0.036   0.037   0.020   0.012   0.027
  25  3.823   0.298   0.602   0.429   0.415   0.549   0.520   0.496   0.388
              0.035   0.037   0.018   0.012   0.025
  26  3.810   0.300   0.601   0.432   0.465   0.469   0.518   0.455   0.444
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.374   0.589   0.275   0.499   0.522   0.602   0.436   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.157   0.882   0.102   0.221   0.166   0.749   0.627   0.687
              0.008   0.012   0.038   0.017   0.028
  31  3.381  -0.157   0.882   0.127   0.233   0.129   0.721   0.615   0.727
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.286   0.032   0.036   0.037
  34  1.238   0.841   0.290   0.043   0.038   0.026
  35  1.238   0.862   0.274   0.034   0.035   0.033
  36  1.242   0.857   0.280   0.046   0.034   0.024
  37  1.239   0.863   0.273   0.022   0.038   0.043
  38  1.180   0.732   0.355   0.024   0.025   0.045
  39  1.180   0.721   0.365   0.028   0.030   0.036
  40  1.178   0.753   0.339   0.022   0.024   0.040
  41  1.237   0.847   0.288   0.025   0.041   0.036
  42  1.238   0.833   0.299   0.033   0.035   0.038
  43  1.244   0.844   0.289   0.037   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.229   0.825   0.300   0.029   0.035   0.040
  46  1.231   0.830   0.298   0.029   0.037   0.035
  47  1.242   0.840   0.290   0.033   0.042   0.036
  48  1.242   0.856   0.283   0.028   0.036   0.039
  49  1.177   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.349   0.034   0.033   0.032
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.618   0.326   0.736   0.722   0.851   0.363   0.462   0.408   0.625
              0.028   0.016   0.021   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.060   1.236   0.388   1.325   1.668   0.942   0.054   0.044   0.142
              0.090   0.033   0.027   0.049   0.062
  28  6.073   1.249   0.372   1.069   1.402   1.578   0.092   0.050   0.015
              0.050   0.055   0.047   0.035   0.058
  29  6.073   1.249   0.372   0.979   1.369   1.703   0.115   0.038   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   10.  Mean atomic displacement =    0.0097

                     ====================================
                        Begin CG opt. move =     24
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.76474099   10.24696829    8.83892565   1       1  C
    0.65608073    8.85833736    8.96064839   1       2  C
   -0.37739857   11.08718677    8.87201678   1       3  C
   -0.61372330    8.26872035    9.17285045   1       4  C
   -1.67984729   10.49040393    8.87894996   1       5  C
   -1.77104793    9.08652493    9.10522431   1       6  C
   -2.84448281   11.24888810    8.61012514   3       7  N
   -4.09357498   10.95450672    9.18987690   1       8  C
   -3.35348387    8.26683545    9.14681586   4       9  S
   -4.43840776    9.61924931    9.54139527   1      10  C
   -5.07168499   11.96325323    9.37475654   1      11  C
   -6.35871385   11.65303658    9.86260050   1      12  C
   -5.70937173    9.32302649   10.07521694   1      13  C
   -6.68440714   10.33414207   10.21931506   1      14  C
   -2.78964403   12.37215123    7.68150527   1      15  C
   -0.72263957    6.79839285    9.40489190   1      16  C
   -0.21336919    5.86745997    8.47059820   1      17  C
   -1.32656042    6.29520836   10.58755530   1      18  C
   -0.30690312    4.48109680    8.69317171   1      19  C
   -1.42181314    4.91770010   10.81859651   1      20  C
   -0.91841881    3.98692870    9.86965262   1      21  C
   -0.17554031   12.55766355    8.97299493   1      22  C
   -0.86983134   13.30898022    9.95257481   1      23  C
    0.74398360   13.24534112    8.14181698   1      24  C
   -0.66976976   14.69422138   10.09196957   1      25  C
    0.94920168   14.62493787    8.27538729   1      26  C
    0.24347240   15.37586210    9.25177830   1      27  C
    0.58400596   17.11463938    9.31198367   4      28  S
   -1.11135069    2.27045194   10.27814273   4      29  S
   -0.45040684   17.68737947   10.68524326   1      30  C
   -0.41098022    1.42787080    8.83594808   1      31  C
    1.76353643   10.71655475    8.77825008   2      32  H
    1.55859180    8.22159128    8.95852538   2      33  H
   -4.83661249   13.01063000    9.12019587   2      34  H
   -7.11043029   12.45638697    9.95818037   2      35  H
   -5.95692016    8.28130202   10.34084853   2      36  H
   -7.69422242   10.08565024   10.59254682   2      37  H
   -1.88454419   12.27981507    7.04627019   2      38  H
   -2.74247350   13.36730922    8.18518397   2      39  H
   -3.69195737   12.34298848    7.02726157   2      40  H
    0.23927031    6.24031826    7.53337509   2      41  H
   -1.72260069    7.00700667   11.33348908   2      42  H
    0.09311473    3.78929280    7.92981344   2      43  H
   -1.89314845    4.54735851   11.74757983   2      44  H
   -1.57828568   12.79152955   10.62588392   2      45  H
    1.28659232   12.68917122    7.35451040   2      46  H
   -1.23342622   15.23502114   10.87152312   2      47  H
    1.66109695   15.14052029    7.60231922   2      48  H
   -1.53262522   17.54286185   10.47923164   2      49  H
   -0.17051751   17.19760048   11.64237865   2      50  H
   -0.25483882   18.77592836   10.77882418   2      51  H
    0.66947856    1.65240662    8.70821559   2      52  H
   -0.96820102    1.66983846    7.90554826   2      53  H
   -0.52124624    0.34282659    9.03987159   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    25
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   27   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   39:   47   43:   46
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     153:  165   50:   58   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   28:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   28:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   36
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8     138:  158   37:   51   45:   51
           9     172:  180    1:   30   37:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:   10   30:   50    1:   37
          16     151:  165   51:   68   37:   44
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26       1:   19   35:   50   38:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      11:  155   30:   50    1:   37
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   29    1:   37
          32     156:  168   31:   50   37:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     159:  169   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     172:  180    1:   28   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     149:  164   52:   69   45:   51
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   36
          55     156:  171    1:   30   37:   44
          56     165:  180   52:   69   45:   51
          57     169:  180   31:   50   37:   44
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                58002

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1617    -5649.1125    -5649.1125  0.00919 -3.2155
   scf:    2    -5649.1702    -5649.1556    -5649.1556  0.01174 -3.1922
   scf:    3    -5649.1600    -5649.1318    -5649.1318  0.00489 -3.2066
   scf:    4    -5649.1599    -5649.1557    -5649.1557  0.00109 -3.2057
   scf:    5    -5649.1598    -5649.1573    -5649.1573  0.00081 -3.2053
   scf:    6    -5649.1597    -5649.1592    -5649.1592  0.00026 -3.2043
   scf:    7    -5649.1597    -5649.1596    -5649.1596  0.00025 -3.2044
   scf:    8    -5649.1597    -5649.1601    -5649.1601  0.00022 -3.2048
   scf:    9    -5649.1597    -5649.1605    -5649.1605  0.00019 -3.2054
   scf:   10    -5649.1597    -5649.1605    -5649.1605  0.00018 -3.2055
   scf:   11    -5649.1597    -5649.1604    -5649.1604  0.00014 -3.2054
   scf:   12    -5649.1597    -5649.1601    -5649.1601  0.00008 -3.2057

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008297
SCF cycle converged after   12 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1597

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.007537    0.015423    0.000989
----------------------------------------
   Max    0.136687
   Res    0.038208    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.136687    constrained

Stress-tensor-Voigt (kbar):        0.02       -0.03       -0.00       -0.01        0.00       -0.01
(Free)E + p*V (eV/cell)    -5649.0564
Target enthalpy (eV/cell)    -5649.1597
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.423   0.751   0.164   0.527   0.195   0.707
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.295   0.607   0.362   0.760   0.225   0.570   0.196   0.663
              0.047   0.026   0.005   0.018   0.031
   3  3.985   0.439   0.545   0.453   0.713   0.447   0.478   0.247   0.494
              0.049   0.030   0.007   0.035   0.047
   4  3.991   0.433   0.547   0.474   0.691   0.491   0.462   0.250   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.523   0.490   0.560   0.739   0.586   0.406   0.243   0.361
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.391   0.581   0.375   0.707   0.272   0.560   0.268   0.606
              0.049   0.036   0.006   0.041   0.049
   8  4.117   0.511   0.494   0.499   0.703   0.621   0.483   0.254   0.310
              0.066   0.039   0.029   0.049   0.058
  10  3.908   0.372   0.587   0.323   0.632   0.376   0.569   0.326   0.544
              0.049   0.040   0.020   0.028   0.042
  11  3.807   0.303   0.603   0.137   0.708   0.493   0.723   0.256   0.466
              0.032   0.015   0.010   0.025   0.037
  12  3.772   0.281   0.614   0.284   0.703   0.328   0.623   0.235   0.576
              0.048   0.021   0.015   0.018   0.027
  13  3.808   0.301   0.602   0.137   0.700   0.529   0.731   0.248   0.435
              0.029   0.013   0.012   0.028   0.045
  14  3.776   0.277   0.616   0.474   0.669   0.179   0.478   0.268   0.689
              0.034   0.030   0.007   0.013   0.042
  15  3.529  -0.075   0.823   0.384   0.273   0.090   0.502   0.581   0.794
              0.017   0.029   0.033   0.032   0.046
  16  3.945   0.407   0.563   0.455   0.479   0.615   0.480   0.456   0.314
              0.031   0.050   0.041   0.025   0.030
  17  3.800   0.301   0.608   0.443   0.243   0.633   0.513   0.634   0.293
              0.035   0.037   0.025   0.011   0.021
  18  3.785   0.297   0.613   0.319   0.341   0.612   0.601   0.564   0.304
              0.032   0.044   0.025   0.014   0.017
  19  3.816   0.291   0.605   0.359   0.372   0.664   0.573   0.539   0.289
              0.029   0.043   0.024   0.013   0.016
  20  3.812   0.302   0.600   0.473   0.266   0.633   0.489   0.617   0.307
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.374   0.590   0.271   0.426   0.594   0.608   0.507   0.332
              0.044   0.048   0.044   0.024   0.029
  22  3.941   0.405   0.570   0.455   0.497   0.562   0.480   0.421   0.368
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.302   0.616   0.401   0.413   0.435   0.537   0.488   0.460
              0.035   0.037   0.022   0.015   0.025
  24  3.800   0.310   0.603   0.388   0.381   0.532   0.549   0.513   0.394
              0.036   0.037   0.020   0.012   0.027
  25  3.823   0.298   0.602   0.429   0.414   0.549   0.520   0.496   0.388
              0.035   0.037   0.018   0.012   0.025
  26  3.810   0.304   0.600   0.433   0.465   0.472   0.516   0.454   0.441
              0.035   0.036   0.020   0.012   0.022
  27  3.894   0.373   0.589   0.274   0.499   0.521   0.603   0.436   0.408
              0.045   0.043   0.039   0.021   0.042
  30  3.380  -0.159   0.883   0.101   0.220   0.165   0.749   0.628   0.688
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.159   0.883   0.126   0.232   0.128   0.722   0.616   0.728
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.286   0.032   0.036   0.037
  34  1.238   0.841   0.290   0.043   0.038   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.033
  36  1.242   0.857   0.281   0.046   0.035   0.024
  37  1.240   0.863   0.273   0.022   0.038   0.043
  38  1.180   0.732   0.355   0.024   0.025   0.044
  39  1.180   0.722   0.364   0.028   0.030   0.036
  40  1.178   0.753   0.338   0.022   0.024   0.040
  41  1.237   0.847   0.288   0.025   0.041   0.036
  42  1.238   0.833   0.299   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.037
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.229   0.825   0.300   0.028   0.035   0.040
  46  1.230   0.830   0.298   0.029   0.037   0.035
  47  1.242   0.840   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.349   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.034   0.033   0.032
  51  1.171   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.349   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.616   0.323   0.738   0.722   0.847   0.360   0.463   0.410   0.628
              0.028   0.016   0.022   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.062   1.237   0.388   1.327   1.668   0.945   0.053   0.043   0.140
              0.090   0.033   0.027   0.049   0.062
  28  6.072   1.248   0.373   1.069   1.402   1.577   0.092   0.050   0.016
              0.050   0.055   0.047   0.035   0.059
  29  6.074   1.249   0.372   0.979   1.369   1.703   0.115   0.038   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     25
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.76543542   10.24664046    8.83863031   1       1  C
    0.65669475    8.85812044    8.96008716   1       2  C
   -0.37726888   11.08593055    8.87202716   1       3  C
   -0.61281618    8.26905322    9.17261164   1       4  C
   -1.67936390   10.48950527    8.87974172   1       5  C
   -1.77064337    9.08679268    9.10595912   1       6  C
   -2.84338820   11.24907639    8.61104195   3       7  N
   -4.09334255   10.95403768    9.19026781   1       8  C
   -3.35309564    8.26696372    9.15093537   4       9  S
   -4.43811400    9.61913632    9.54186426   1      10  C
   -5.07207293   11.96282344    9.37452778   1      11  C
   -6.35891070   11.65295583    9.86241349   1      12  C
   -5.70980697    9.32364766   10.07467644   1      13  C
   -6.68473679   10.33387161   10.21876819   1      14  C
   -2.78942000   12.37262730    7.68256652   1      15  C
   -0.72282017    6.79870462    9.40506439   1      16  C
   -0.21387590    5.86859828    8.47053737   1      17  C
   -1.32680215    6.29573577   10.58707519   1      18  C
   -0.30724741    4.48164413    8.69213470   1      19  C
   -1.42180914    4.91826684   10.81818479   1      20  C
   -0.91843682    3.98791054    9.86909841   1      21  C
   -0.17553819   12.55699700    8.97283948   1      22  C
   -0.86994965   13.30825338    9.95219981   1      23  C
    0.74350649   13.24526908    8.14175298   1      24  C
   -0.67053320   14.69333830   10.09224270   1      25  C
    0.94867092   14.62486896    8.27496126   1      26  C
    0.24276897   15.37468386    9.25164352   1      27  C
    0.58406077   17.11367644    9.31138642   4      28  S
   -1.11153242    2.27197213   10.27854414   4      29  S
   -0.45012856   17.68699171   10.68490031   1      30  C
   -0.41132350    1.42843445    8.83644166   1      31  C
    1.76383914   10.71671221    8.77746363   2      32  H
    1.55850244    8.22047203    8.95703372   2      33  H
   -4.83554081   13.00992911    9.11920416   2      34  H
   -7.11062097   12.45708326    9.95779933   2      35  H
   -5.95574757    8.28068746   10.33995133   2      36  H
   -7.69455620   10.08516937   10.59207121   2      37  H
   -1.88410867   12.28088914    7.04826276   2      38  H
   -2.74274266   13.36790294    8.18528366   2      39  H
   -3.69111645   12.34313484    7.02807098   2      40  H
    0.23927683    6.24179281    7.53352694   2      41  H
   -1.72308703    7.00754156   11.33277206   2      42  H
    0.09379240    3.79030170    7.92936844   2      43  H
   -1.89290027    4.54780606   11.74747826   2      44  H
   -1.57878330   12.79052970   10.62540472   2      45  H
    1.28588101   12.68847047    7.35520822   2      46  H
   -1.23431269   15.23433654   10.87160587   2      47  H
    1.66042086   15.13988051    7.60294635   2      48  H
   -1.53256271   17.54223198   10.47899303   2      49  H
   -0.17049851   17.19688319   11.64218520   2      50  H
   -0.25420109   18.77561723   10.77817208   2      51  H
    0.66928509    1.65317899    8.70838133   2      52  H
   -0.96852408    1.67048562    7.90576643   2      53  H
   -0.52172599    0.34328002    9.04076994   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    26
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   27   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   39:   47   43:   46
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     153:  165   50:   58   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   28:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   28:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   36
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8     138:  158   37:   51   45:   51
           9     172:  180    1:   30   37:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:   10   30:   50    1:   37
          16     151:  165   51:   68   37:   44
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26       1:   19   35:   50   38:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      11:  155   30:   50    1:   37
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   29    1:   37
          32     156:  168   31:   50   37:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     159:  169   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     172:  180    1:   28   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     149:  164   52:   69   45:   51
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   36
          55     156:  171    1:   30   37:   44
          56     165:  180   52:   69   45:   51
          57     169:  180   31:   50   37:   44
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                57998

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1600    -5649.1706    -5649.1706  0.00327 -3.1921
   scf:    2    -5649.1603    -5649.1598    -5649.1598  0.00220 -3.1973
   scf:    3    -5649.1600    -5649.1648    -5649.1648  0.00150 -3.1946
   scf:    4    -5649.1600    -5649.1603    -5649.1603  0.00023 -3.1946
   scf:    5    -5649.1600    -5649.1600    -5649.1600  0.00007 -3.1947

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00006641
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1600

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.006550    0.013420   -0.000608
----------------------------------------
   Max    0.092441
   Res    0.028347    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.092441    constrained

Stress-tensor-Voigt (kbar):        0.02       -0.03       -0.00       -0.01        0.00       -0.00
(Free)E + p*V (eV/cell)    -5648.9863
Target enthalpy (eV/cell)    -5649.1600
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.423   0.751   0.164   0.527   0.195   0.707
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.295   0.607   0.362   0.760   0.225   0.571   0.196   0.663
              0.047   0.026   0.005   0.018   0.031
   3  3.984   0.439   0.545   0.453   0.713   0.447   0.478   0.247   0.494
              0.049   0.030   0.007   0.035   0.047
   4  3.991   0.433   0.547   0.473   0.692   0.491   0.462   0.250   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.522   0.490   0.560   0.739   0.586   0.406   0.244   0.362
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.391   0.581   0.376   0.707   0.271   0.560   0.269   0.606
              0.049   0.036   0.006   0.041   0.049
   8  4.117   0.511   0.494   0.500   0.703   0.621   0.483   0.254   0.310
              0.066   0.039   0.029   0.049   0.058
  10  3.908   0.371   0.588   0.322   0.632   0.375   0.570   0.326   0.544
              0.050   0.040   0.020   0.028   0.042
  11  3.807   0.303   0.603   0.138   0.708   0.493   0.722   0.256   0.467
              0.032   0.015   0.010   0.025   0.037
  12  3.773   0.281   0.614   0.283   0.703   0.329   0.623   0.235   0.575
              0.048   0.021   0.015   0.018   0.027
  13  3.808   0.301   0.602   0.137   0.700   0.529   0.731   0.247   0.435
              0.029   0.013   0.012   0.028   0.045
  14  3.776   0.277   0.616   0.475   0.669   0.179   0.478   0.268   0.689
              0.034   0.031   0.007   0.013   0.043
  15  3.529  -0.075   0.823   0.383   0.273   0.090   0.502   0.581   0.795
              0.017   0.029   0.033   0.032   0.046
  16  3.945   0.407   0.563   0.455   0.478   0.614   0.480   0.456   0.314
              0.031   0.050   0.041   0.025   0.030
  17  3.800   0.301   0.608   0.443   0.243   0.633   0.513   0.634   0.293
              0.035   0.037   0.025   0.011   0.022
  18  3.785   0.297   0.613   0.319   0.341   0.612   0.601   0.564   0.304
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.291   0.605   0.359   0.372   0.664   0.573   0.539   0.289
              0.029   0.043   0.024   0.013   0.016
  20  3.812   0.302   0.600   0.473   0.266   0.633   0.489   0.617   0.307
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.374   0.590   0.271   0.425   0.593   0.609   0.507   0.332
              0.044   0.048   0.044   0.024   0.029
  22  3.941   0.405   0.570   0.455   0.497   0.562   0.480   0.421   0.368
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.302   0.616   0.401   0.413   0.435   0.537   0.488   0.460
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.310   0.603   0.387   0.381   0.532   0.549   0.513   0.394
              0.036   0.037   0.020   0.012   0.027
  25  3.823   0.298   0.602   0.429   0.414   0.549   0.520   0.496   0.388
              0.035   0.037   0.018   0.012   0.025
  26  3.810   0.303   0.600   0.433   0.465   0.472   0.517   0.455   0.441
              0.035   0.036   0.020   0.012   0.022
  27  3.894   0.373   0.589   0.274   0.499   0.522   0.603   0.436   0.408
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.158   0.883   0.102   0.220   0.165   0.749   0.628   0.688
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.159   0.883   0.127   0.232   0.128   0.721   0.616   0.728
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.286   0.032   0.036   0.037
  34  1.238   0.841   0.290   0.043   0.038   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.033
  36  1.242   0.857   0.281   0.046   0.035   0.024
  37  1.240   0.863   0.273   0.022   0.038   0.043
  38  1.180   0.732   0.355   0.024   0.025   0.044
  39  1.180   0.722   0.364   0.028   0.030   0.036
  40  1.178   0.753   0.338   0.022   0.024   0.040
  41  1.237   0.847   0.288   0.025   0.041   0.036
  42  1.238   0.833   0.299   0.033   0.035   0.038
  43  1.244   0.844   0.289   0.037   0.037   0.037
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.229   0.825   0.300   0.028   0.035   0.040
  46  1.230   0.830   0.298   0.029   0.037   0.035
  47  1.242   0.840   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.349   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.034   0.033   0.032
  51  1.171   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.616   0.324   0.737   0.722   0.848   0.361   0.463   0.410   0.627
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.061   1.237   0.388   1.327   1.668   0.944   0.053   0.043   0.140
              0.090   0.033   0.027   0.049   0.062
  28  6.073   1.248   0.372   1.069   1.402   1.577   0.092   0.050   0.015
              0.050   0.055   0.047   0.035   0.059
  29  6.074   1.249   0.372   0.979   1.369   1.703   0.115   0.038   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   11.  Mean atomic displacement =    0.0074

                     ====================================
                        Begin CG opt. move =     26
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.76402950   10.24905391    8.83909902   1       1  C
    0.65276957    8.86008213    8.96193713   1       2  C
   -0.37903927   11.09033689    8.87162026   1       3  C
   -0.61446764    8.26614776    9.17231702   1       4  C
   -1.67942436   10.48883450    8.87784449   1       5  C
   -1.77247986    9.08713145    9.10356611   1       6  C
   -2.84575945   11.24944769    8.60715539   3       7  N
   -4.09654065   10.95469238    9.18922267   1       8  C
   -3.35667124    8.26538080    9.13827456   4       9  S
   -4.43901156    9.61917464    9.53983162   1      10  C
   -5.07237646   11.96555649    9.37619073   1      11  C
   -6.35704987   11.65333323    9.86218399   1      12  C
   -5.70994488    9.32458704   10.07643243   1      13  C
   -6.68149434   10.33405233   10.21962134   1      14  C
   -2.79111721   12.37228373    7.67836376   1      15  C
   -0.72359639    6.79569547    9.40498414   1      16  C
   -0.21396099    5.86639088    8.47169681   1      17  C
   -1.32572682    6.29355442   10.58707517   1      18  C
   -0.30555807    4.47784731    8.69402387   1      19  C
   -1.42161563    4.91549420   10.81945826   1      20  C
   -0.91785764    3.98633150    9.87124709   1      21  C
   -0.17661944   12.55959021    8.97392240   1      22  C
   -0.86827930   13.31227783    9.95233572   1      23  C
    0.74425554   13.24592923    8.14195142   1      24  C
   -0.66961613   14.69577245   10.09320190   1      25  C
    0.95184668   14.62698166    8.27456812   1      26  C
    0.24491173   15.37648568    9.25197157   1      27  C
    0.58479706   17.11705950    9.31252817   4      28  S
   -1.11138623    2.26856479   10.27781087   4      29  S
   -0.45136805   17.68879066   10.68661258   1      30  C
   -0.41000204    1.42580634    8.83444618   1      31  C
    1.76250852   10.71648735    8.78081235   2      32  H
    1.55843292    8.22359139    8.96277524   2      33  H
   -4.83770058   13.01164909    9.12188681   2      34  H
   -7.10916494   12.45522372    9.95948692   2      35  H
   -5.95762707    8.27992754   10.34261848   2      36  H
   -7.69172860   10.08612986   10.59407210   2      37  H
   -1.88591662   12.27720715    7.04239074   2      38  H
   -2.74155587   13.36636006    8.18365125   2      39  H
   -3.69341418   12.34227267    7.02674474   2      40  H
    0.24001027    6.23685477    7.53314254   2      41  H
   -1.72201113    7.00567799   11.33583743   2      42  H
    0.09118749    3.78825060    7.93210915   2      43  H
   -1.89357675    4.54637105   11.74793654   2      44  H
   -1.57702836   12.79386374   10.62687524   2      45  H
    1.28845423   12.69109374    7.35345417   2      46  H
   -1.23129018   15.23669828   10.87146048   2      47  H
    1.66259009   15.14184050    7.60150566   2      48  H
   -1.53316837   17.54359304   10.48003762   2      49  H
   -0.17105372   17.19869506   11.64334277   2      50  H
   -0.25546253   18.77709632   10.77945638   2      51  H
    0.67044586    1.65120245    8.70734531   2      52  H
   -0.96723795    1.66881892    7.90446566   2      53  H
   -0.52056519    0.34100376    9.03849160   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    27
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   27   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   39:   47   43:   46
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     153:  165   50:   58   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   28:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   28:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   36
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8     138:  158   37:   51   45:   51
           9     172:  180    1:   30   37:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:   10   30:   50    1:   37
          16     151:  165   51:   68   37:   44
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26       1:   19   35:   50   38:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      11:  155   30:   50    1:   37
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   29    1:   37
          32     156:  168   31:   50   37:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     159:  169   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     172:  180    1:   28   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     149:  164   52:   69   45:   51
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   36
          55     156:  171    1:   30   37:   44
          56     165:  180   52:   69   45:   51
          57     169:  180   31:   50   37:   44
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                57997

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1635    -5649.0800    -5649.0800  0.00628 -3.2144
   scf:    2    -5649.1738    -5649.1575    -5649.1575  0.01144 -3.0807
   scf:    3    -5649.1619    -5649.1085    -5649.1085  0.00374 -3.1737
   scf:    4    -5649.1619    -5649.1550    -5649.1550  0.00096 -3.1799
   scf:    5    -5649.1618    -5649.1570    -5649.1570  0.00085 -3.1829
   scf:    6    -5649.1618    -5649.1610    -5649.1610  0.00019 -3.1775
   scf:    7    -5649.1618    -5649.1612    -5649.1612  0.00018 -3.1775
   scf:    8    -5649.1618    -5649.1623    -5649.1623  0.00010 -3.1789

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009937
SCF cycle converged after    8 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1618

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.009141    0.024185    0.002539
----------------------------------------
   Max    0.114873
   Res    0.033025    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.114873    constrained

Stress-tensor-Voigt (kbar):        0.02       -0.02       -0.00       -0.01        0.00       -0.01
(Free)E + p*V (eV/cell)    -5649.1477
Target enthalpy (eV/cell)    -5649.1618
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.423   0.751   0.163   0.527   0.194   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.606   0.363   0.760   0.225   0.569   0.196   0.663
              0.047   0.026   0.005   0.018   0.032
   3  3.984   0.439   0.545   0.454   0.713   0.448   0.478   0.246   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.433   0.547   0.474   0.691   0.492   0.462   0.250   0.465
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.522   0.490   0.559   0.739   0.585   0.407   0.244   0.362
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.393   0.580   0.377   0.708   0.272   0.560   0.267   0.605
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.511   0.495   0.499   0.702   0.620   0.483   0.254   0.310
              0.066   0.040   0.029   0.048   0.058
  10  3.909   0.372   0.587   0.323   0.632   0.377   0.569   0.326   0.542
              0.049   0.040   0.020   0.028   0.042
  11  3.806   0.301   0.604   0.136   0.707   0.493   0.724   0.257   0.467
              0.032   0.015   0.010   0.025   0.037
  12  3.772   0.280   0.614   0.283   0.702   0.328   0.623   0.236   0.577
              0.048   0.021   0.015   0.018   0.027
  13  3.808   0.302   0.601   0.138   0.699   0.529   0.730   0.248   0.435
              0.029   0.013   0.012   0.028   0.045
  14  3.776   0.276   0.616   0.474   0.668   0.179   0.478   0.269   0.689
              0.034   0.031   0.007   0.013   0.043
  15  3.529  -0.076   0.823   0.384   0.273   0.090   0.501   0.581   0.795
              0.017   0.029   0.033   0.032   0.046
  16  3.946   0.406   0.563   0.455   0.478   0.614   0.480   0.457   0.315
              0.031   0.050   0.041   0.025   0.030
  17  3.799   0.302   0.608   0.444   0.243   0.633   0.512   0.634   0.293
              0.035   0.037   0.025   0.011   0.022
  18  3.785   0.299   0.612   0.321   0.341   0.613   0.600   0.565   0.303
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.289   0.606   0.358   0.371   0.665   0.574   0.541   0.288
              0.028   0.043   0.024   0.013   0.016
  20  3.812   0.302   0.601   0.474   0.266   0.632   0.489   0.618   0.308
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.374   0.590   0.271   0.425   0.593   0.608   0.507   0.333
              0.044   0.048   0.044   0.024   0.029
  22  3.941   0.404   0.570   0.455   0.497   0.562   0.480   0.422   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.302   0.616   0.401   0.412   0.435   0.538   0.489   0.459
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.311   0.603   0.389   0.381   0.532   0.547   0.512   0.394
              0.036   0.036   0.020   0.012   0.027
  25  3.823   0.296   0.603   0.428   0.414   0.549   0.521   0.497   0.388
              0.035   0.037   0.018   0.012   0.025
  26  3.810   0.303   0.600   0.433   0.465   0.473   0.516   0.455   0.441
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.375   0.589   0.275   0.500   0.522   0.602   0.435   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.159   0.883   0.102   0.220   0.165   0.749   0.628   0.688
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.159   0.883   0.126   0.233   0.128   0.722   0.615   0.728
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.290   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.841   0.291   0.043   0.038   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.033
  36  1.241   0.857   0.280   0.046   0.035   0.024
  37  1.239   0.863   0.273   0.022   0.038   0.043
  38  1.180   0.733   0.354   0.024   0.025   0.044
  39  1.180   0.723   0.364   0.028   0.030   0.036
  40  1.179   0.753   0.339   0.022   0.024   0.040
  41  1.237   0.847   0.288   0.025   0.041   0.036
  42  1.237   0.834   0.298   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.229   0.825   0.300   0.028   0.035   0.040
  46  1.230   0.830   0.298   0.029   0.037   0.035
  47  1.243   0.840   0.291   0.033   0.042   0.037
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.349   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.034   0.033   0.032
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.177   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.349   0.032   0.035   0.032
  54  1.173   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.619   0.328   0.735   0.726   0.850   0.365   0.460   0.408   0.624
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.062   1.239   0.387   1.327   1.670   0.946   0.052   0.042   0.139
              0.089   0.033   0.027   0.049   0.062
  28  6.073   1.249   0.372   1.070   1.403   1.577   0.092   0.050   0.015
              0.050   0.055   0.047   0.035   0.059
  29  6.074   1.250   0.372   0.980   1.369   1.703   0.115   0.038   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     27
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.76429482   10.24859845    8.83901057   1       1  C
    0.65351032    8.85971192    8.96158800   1       2  C
   -0.37870517   11.08950534    8.87169705   1       3  C
   -0.61415598    8.26669607    9.17237262   1       4  C
   -1.67941295   10.48896109    8.87820253   1       5  C
   -1.77213328    9.08706751    9.10401772   1       6  C
   -2.84531195   11.24937762    8.60788885   3       7  N
   -4.09593711   10.95456883    9.18941991   1       8  C
   -3.35599645    8.26567953    9.14066389   4       9  S
   -4.43884218    9.61916741    9.54021522   1      10  C
   -5.07231918   11.96504071    9.37587690   1      11  C
   -6.35740104   11.65326201    9.86222730   1      12  C
   -5.70991886    9.32440976   10.07610105   1      13  C
   -6.68210625   10.33401822   10.21946034   1      14  C
   -2.79079692   12.37234857    7.67915690   1      15  C
   -0.72344990    6.79626335    9.40499928   1      16  C
   -0.21394493    5.86680745    8.47147800   1      17  C
   -1.32592976    6.29396608   10.58707518   1      18  C
   -0.30587688    4.47856384    8.69366735   1      19  C
   -1.42165215    4.91601745   10.81921794   1      20  C
   -0.91796694    3.98662950    9.87084159   1      21  C
   -0.17641539   12.55910083    8.97371803   1      22  C
   -0.86859453   13.31151834    9.95231007   1      23  C
    0.74411418   13.24580465    8.14191397   1      24  C
   -0.66978920   14.69531308   10.09302088   1      25  C
    0.95124736   14.62658296    8.27464231   1      26  C
    0.24450735   15.37614564    9.25190966   1      27  C
    0.58465811   17.11642106    9.31231270   4      28  S
   -1.11141382    2.26920782   10.27794926   4      29  S
   -0.45113414   17.68845116   10.68628944   1      30  C
   -0.41025142    1.42630232    8.83482276   1      31  C
    1.76275963   10.71652979    8.78018038   2      32  H
    1.55844604    8.22300270    8.96169171   2      33  H
   -4.83729299   13.01132450    9.12138054   2      34  H
   -7.10943972   12.45557465    9.95916844   2      35  H
   -5.95727237    8.28007095   10.34211514   2      36  H
   -7.69226222   10.08594859   10.59369450   2      37  H
   -1.88557543   12.27790201    7.04349890   2      38  H
   -2.74177984   13.36665123    8.18395931   2      39  H
   -3.69298055   12.34243538    7.02699503   2      40  H
    0.23987186    6.23778667    7.53321509   2      41  H
   -1.72221418    7.00602968   11.33525894   2      42  H
    0.09167908    3.78863768    7.93159192   2      43  H
   -1.89344909    4.54664186   11.74785005   2      44  H
   -1.57735955   12.79323455   10.62659773   2      45  H
    1.28796861   12.69059868    7.35378520   2      46  H
   -1.23186059   15.23625257   10.87148792   2      47  H
    1.66218072   15.14147061    7.60177754   2      48  H
   -1.53305407   17.54333618   10.47984048   2      49  H
   -0.17094894   17.19835313   11.64312432   2      50  H
   -0.25522447   18.77681719   10.77921401   2      51  H
    0.67022680    1.65157546    8.70754083   2      52  H
   -0.96748067    1.66913346    7.90471114   2      53  H
   -0.52078425    0.34143334    9.03892156   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    28
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   27   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   39:   47   43:   46
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     153:  165   50:   58   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   28:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   28:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   36
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8     138:  158   37:   51   45:   51
           9     172:  180    1:   30   37:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:   10   30:   50    1:   37
          16     151:  165   51:   68   37:   44
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26       1:   19   35:   50   38:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      11:  155   30:   50    1:   37
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   29    1:   37
          32     156:  168   31:   50   37:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     159:  169   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     172:  180    1:   28   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     149:  164   52:   69   45:   51
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   36
          55     156:  171    1:   30   37:   44
          56     165:  180   52:   69   45:   51
          57     169:  180   31:   50   37:   44
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                57998

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1619    -5649.1770    -5649.1770  0.00116 -3.1745
   scf:    2    -5649.1622    -5649.1617    -5649.1617  0.00194 -3.2033
   scf:    3    -5649.1619    -5649.1715    -5649.1715  0.00069 -3.1834
   scf:    4    -5649.1619    -5649.1631    -5649.1631  0.00019 -3.1807
   scf:    5    -5649.1619    -5649.1620    -5649.1620  0.00009 -3.1821

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008732
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1619

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.009323    0.023421    0.001436
----------------------------------------
   Max    0.088078
   Res    0.026004    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.088078    constrained

Stress-tensor-Voigt (kbar):        0.02       -0.02       -0.00       -0.01        0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.1110
Target enthalpy (eV/cell)    -5649.1619
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.423   0.751   0.163   0.527   0.194   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.606   0.363   0.760   0.225   0.569   0.196   0.663
              0.047   0.026   0.005   0.018   0.031
   3  3.984   0.439   0.545   0.454   0.713   0.448   0.478   0.247   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.433   0.547   0.474   0.691   0.492   0.462   0.250   0.465
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.522   0.490   0.559   0.739   0.585   0.407   0.244   0.362
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.392   0.580   0.376   0.708   0.272   0.560   0.268   0.605
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.511   0.495   0.499   0.703   0.620   0.483   0.254   0.310
              0.066   0.039   0.029   0.048   0.058
  10  3.909   0.372   0.587   0.323   0.632   0.377   0.569   0.326   0.543
              0.049   0.040   0.020   0.028   0.042
  11  3.806   0.301   0.603   0.136   0.707   0.493   0.724   0.256   0.467
              0.032   0.015   0.010   0.025   0.037
  12  3.772   0.280   0.614   0.283   0.702   0.328   0.623   0.235   0.577
              0.048   0.021   0.015   0.018   0.027
  13  3.808   0.302   0.602   0.138   0.699   0.529   0.730   0.248   0.435
              0.029   0.013   0.012   0.028   0.045
  14  3.776   0.276   0.616   0.474   0.668   0.179   0.478   0.269   0.689
              0.034   0.031   0.007   0.013   0.043
  15  3.529  -0.076   0.823   0.384   0.273   0.090   0.502   0.581   0.795
              0.017   0.029   0.033   0.032   0.046
  16  3.946   0.406   0.563   0.455   0.478   0.614   0.480   0.457   0.315
              0.031   0.050   0.041   0.025   0.030
  17  3.799   0.302   0.608   0.444   0.243   0.633   0.512   0.634   0.293
              0.035   0.037   0.025   0.011   0.022
  18  3.785   0.299   0.612   0.321   0.341   0.613   0.600   0.564   0.304
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.290   0.606   0.358   0.371   0.665   0.574   0.540   0.288
              0.029   0.043   0.024   0.013   0.016
  20  3.812   0.302   0.601   0.474   0.266   0.632   0.489   0.618   0.307
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.374   0.590   0.271   0.425   0.593   0.608   0.507   0.333
              0.044   0.048   0.044   0.024   0.029
  22  3.941   0.405   0.570   0.455   0.497   0.562   0.480   0.421   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.302   0.616   0.401   0.412   0.435   0.538   0.488   0.459
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.311   0.603   0.389   0.381   0.532   0.548   0.513   0.394
              0.036   0.036   0.020   0.012   0.027
  25  3.823   0.296   0.603   0.428   0.414   0.549   0.521   0.497   0.388
              0.035   0.037   0.018   0.012   0.025
  26  3.810   0.303   0.600   0.433   0.465   0.472   0.516   0.455   0.441
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.374   0.589   0.275   0.500   0.522   0.602   0.435   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.159   0.883   0.102   0.220   0.165   0.749   0.628   0.688
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.159   0.883   0.126   0.233   0.128   0.722   0.615   0.728
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.290   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.841   0.290   0.043   0.038   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.033
  36  1.241   0.857   0.280   0.046   0.035   0.024
  37  1.239   0.863   0.273   0.022   0.038   0.043
  38  1.180   0.733   0.354   0.024   0.025   0.044
  39  1.180   0.723   0.364   0.028   0.030   0.036
  40  1.178   0.753   0.338   0.022   0.024   0.040
  41  1.237   0.847   0.288   0.025   0.041   0.036
  42  1.237   0.834   0.298   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.229   0.825   0.300   0.028   0.035   0.040
  46  1.230   0.830   0.298   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.349   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.034   0.033   0.032
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.177   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.349   0.032   0.035   0.032
  54  1.173   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.618   0.327   0.735   0.725   0.849   0.364   0.461   0.408   0.624
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.062   1.239   0.387   1.327   1.669   0.946   0.053   0.042   0.139
              0.089   0.033   0.027   0.049   0.062
  28  6.073   1.249   0.372   1.070   1.403   1.577   0.092   0.050   0.015
              0.050   0.055   0.047   0.035   0.059
  29  6.074   1.250   0.372   0.980   1.369   1.703   0.115   0.038   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   12.  Mean atomic displacement =    0.0060

                     ====================================
                        Begin CG opt. move =     28
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.76124449   10.25138154    8.83943502   1       1  C
    0.65170416    8.86094930    8.96307972   1       2  C
   -0.38017531   11.08996978    8.87126543   1       3  C
   -0.61593298    8.26560093    9.17116339   1       4  C
   -1.68061312   10.48848592    8.87674313   1       5  C
   -1.77324454    9.08529484    9.10191401   1       6  C
   -2.84592614   11.24831621    8.60538876   3       7  N
   -4.09736895   10.95460057    9.18766966   1       8  C
   -3.36022880    8.26567051    9.13144943   4       9  S
   -4.43998888    9.61828357    9.53803721   1      10  C
   -5.07327028   11.96681867    9.37758578   1      11  C
   -6.35605451   11.65314725    9.86233057   1      12  C
   -5.70944665    9.32397837   10.07727011   1      13  C
   -6.68057062   10.33510946   10.22013429   1      14  C
   -2.79174350   12.37270938    7.67573643   1      15  C
   -0.72485526    6.79367555    9.40528056   1      16  C
   -0.21460561    5.86368664    8.47190163   1      17  C
   -1.32628399    6.29183226   10.58828470   1      18  C
   -0.30545487    4.47767907    8.69579576   1      19  C
   -1.42117878    4.91482030   10.82003192   1      20  C
   -0.91666024    3.98479771    9.87192552   1      21  C
   -0.17657380   12.56218169    8.97317926   1      22  C
   -0.86825308   13.31447752    9.95321937   1      23  C
    0.74481294   13.24827760    8.14161649   1      24  C
   -0.66821310   14.69795231   10.09346098   1      25  C
    0.95355129   14.62835410    8.27389135   1      26  C
    0.24626299   15.37639252    9.25192640   1      27  C
    0.58561131   17.11874296    9.31288078   4      28  S
   -1.11153489    2.26776446   10.27768506   4      29  S
   -0.45179169   17.69017074   10.68758486   1      30  C
   -0.40917656    1.42413036    8.83348644   1      31  C
    1.76230403   10.71701061    8.78342747   2      32  H
    1.55648667    8.22611937    8.96693403   2      33  H
   -4.83747436   13.01342024    9.12279591   2      34  H
   -7.10831309   12.45511375    9.96094320   2      35  H
   -5.95677958    8.27902694   10.34364458   2      36  H
   -7.68817564   10.08645312   10.59550714   2      37  H
   -1.88809702   12.27506432    7.03967437   2      38  H
   -2.74058186   13.36581810    8.18104112   2      39  H
   -3.69513918   12.34180439    7.02630858   2      40  H
    0.24070202    6.23382242    7.53359669   2      41  H
   -1.72108699    7.00338092   11.33686575   2      42  H
    0.09040462    3.78627096    7.93311642   2      43  H
   -1.89408094    4.54524781   11.74883489   2      44  H
   -1.57536554   12.79642272   10.62716775   2      45  H
    1.28944853   12.69307403    7.35366612   2      46  H
   -1.23011346   15.23896453   10.87254252   2      47  H
    1.66400318   15.14293741    7.60114456   2      48  H
   -1.53414511   17.54382464   10.48083313   2      49  H
   -0.17177287   17.19931619   11.64466065   2      50  H
   -0.25563558   18.77868292   10.77971376   2      51  H
    0.67163359    1.65038204    8.70629931   2      52  H
   -0.96633627    1.66815696    7.90298648   2      53  H
   -0.52016938    0.33866648    9.03760045   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    29
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   27   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   39:   47   43:   46
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     153:  165   50:   58   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   28:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   28:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   36
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8     138:  158   37:   51   45:   51
           9     172:  180    1:   30   37:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:   10   30:   50    1:   37
          16     151:  165   51:   68   37:   44
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26       1:   19   35:   50   38:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      11:  155   30:   50    1:   37
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   29    1:   37
          32     156:  168   31:   50   37:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36     159:  169   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     172:  180    1:   28   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   68    1:   35
          48     149:  164   52:   69   45:   51
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   36
          55     167:  180   51:   60    1:   36
          56     165:  180   52:   69   45:   51
          57     156:  171    1:   30   37:   44
          58     151:  173   69:  180   37:   44
          59     169:  180   31:   50   37:   44
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                57984

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1644    -5649.1042    -5649.1042  0.00449 -3.1947
   scf:    2    -5649.1676    -5649.1624    -5649.1624  0.00588 -3.1222
   scf:    3    -5649.1639    -5649.1294    -5649.1294  0.00245 -3.1691
   scf:    4    -5649.1638    -5649.1593    -5649.1593  0.00092 -3.1852
   scf:    5    -5649.1638    -5649.1611    -5649.1611  0.00049 -3.1843
   scf:    6    -5649.1638    -5649.1635    -5649.1635  0.00014 -3.1799
   scf:    7    -5649.1638    -5649.1636    -5649.1636  0.00012 -3.1799
   scf:    8    -5649.1638    -5649.1643    -5649.1643  0.00009 -3.1805

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008586
SCF cycle converged after    8 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1638

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.008532    0.027939    0.002056
----------------------------------------
   Max    0.105629
   Res    0.025286    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.105629    constrained

Stress-tensor-Voigt (kbar):        0.02       -0.02        0.00       -0.01        0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.1892
Target enthalpy (eV/cell)    -5649.1638
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.424   0.751   0.162   0.526   0.194   0.709
              0.042   0.032   0.004   0.014   0.038
   2  3.805   0.297   0.606   0.363   0.761   0.224   0.569   0.195   0.664
              0.047   0.026   0.005   0.018   0.031
   3  3.985   0.438   0.545   0.454   0.712   0.448   0.477   0.247   0.494
              0.049   0.030   0.007   0.035   0.047
   4  3.991   0.433   0.547   0.474   0.691   0.492   0.462   0.250   0.465
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.522   0.490   0.560   0.739   0.585   0.407   0.243   0.361
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.394   0.580   0.377   0.709   0.272   0.559   0.267   0.605
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.512   0.494   0.500   0.703   0.620   0.483   0.253   0.310
              0.066   0.039   0.029   0.048   0.058
  10  3.909   0.372   0.587   0.322   0.631   0.378   0.570   0.327   0.542
              0.049   0.040   0.020   0.028   0.042
  11  3.807   0.301   0.604   0.136   0.707   0.494   0.723   0.257   0.467
              0.032   0.015   0.010   0.025   0.037
  12  3.772   0.279   0.614   0.283   0.701   0.328   0.623   0.237   0.577
              0.048   0.022   0.015   0.018   0.027
  13  3.808   0.302   0.601   0.138   0.699   0.529   0.730   0.248   0.434
              0.029   0.013   0.012   0.028   0.045
  14  3.776   0.275   0.616   0.474   0.667   0.179   0.479   0.270   0.689
              0.034   0.031   0.007   0.013   0.043
  15  3.527  -0.078   0.825   0.384   0.273   0.089   0.502   0.581   0.795
              0.017   0.029   0.033   0.032   0.046
  16  3.945   0.407   0.563   0.455   0.479   0.615   0.480   0.456   0.315
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.302   0.608   0.445   0.243   0.632   0.512   0.634   0.294
              0.036   0.037   0.025   0.011   0.022
  18  3.785   0.298   0.613   0.320   0.339   0.613   0.601   0.566   0.303
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.289   0.606   0.357   0.370   0.665   0.574   0.541   0.288
              0.029   0.044   0.024   0.013   0.016
  20  3.812   0.302   0.600   0.474   0.266   0.632   0.489   0.617   0.308
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.373   0.590   0.271   0.425   0.593   0.609   0.507   0.333
              0.044   0.048   0.044   0.024   0.029
  22  3.941   0.406   0.570   0.455   0.498   0.562   0.479   0.421   0.368
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.302   0.616   0.401   0.411   0.435   0.538   0.489   0.459
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.311   0.603   0.389   0.382   0.531   0.548   0.512   0.394
              0.036   0.036   0.020   0.012   0.027
  25  3.823   0.296   0.603   0.428   0.413   0.549   0.521   0.497   0.388
              0.035   0.037   0.018   0.012   0.025
  26  3.810   0.303   0.600   0.433   0.464   0.472   0.516   0.455   0.441
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.375   0.589   0.276   0.500   0.522   0.601   0.435   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.158   0.882   0.102   0.221   0.166   0.749   0.627   0.687
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.157   0.882   0.127   0.234   0.129   0.721   0.614   0.727
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.842   0.290   0.043   0.038   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.033
  36  1.241   0.857   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.180   0.732   0.354   0.024   0.025   0.044
  39  1.180   0.722   0.364   0.028   0.030   0.036
  40  1.179   0.753   0.339   0.023   0.024   0.040
  41  1.237   0.847   0.288   0.025   0.041   0.036
  42  1.237   0.834   0.298   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.037
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.229   0.825   0.300   0.028   0.035   0.040
  46  1.230   0.830   0.298   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.034   0.033   0.032
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.619   0.329   0.735   0.726   0.850   0.365   0.460   0.407   0.624
              0.028   0.016   0.021   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.063   1.239   0.387   1.329   1.670   0.947   0.052   0.041   0.138
              0.089   0.033   0.027   0.049   0.062
  28  6.073   1.251   0.371   1.070   1.404   1.578   0.092   0.050   0.015
              0.049   0.055   0.046   0.035   0.058
  29  6.074   1.250   0.371   0.980   1.369   1.703   0.115   0.038   0.003
              0.049   0.066   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     29
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.75636395   10.25583450    8.84011414   1       1  C
    0.64881431    8.86292909    8.96546647   1       2  C
   -0.38252753   11.09071290    8.87057484   1       3  C
   -0.61877618    8.26384870    9.16922863   1       4  C
   -1.68253339   10.48772564    8.87440807   1       5  C
   -1.77502255    9.08245856    9.09854808   1       6  C
   -2.84690883   11.24661796    8.60138861   3       7  N
   -4.09965990   10.95465137    9.18486927   1       8  C
   -3.36700056    8.26565608    9.11670630   4       9  S
   -4.44182360    9.61686942    9.53455240   1      10  C
   -5.07479203   11.96966340    9.38031999   1      11  C
   -6.35390006   11.65296363    9.86249579   1      12  C
   -5.70869111    9.32328815   10.07914061   1      13  C
   -6.67811361   10.33685543   10.22121261   1      14  C
   -2.79325803   12.37328668    7.67026368   1      15  C
   -0.72710384    6.78953508    9.40573059   1      16  C
   -0.21566269    5.85869333    8.47257944   1      17  C
   -1.32685077    6.28841813   10.59021993   1      18  C
   -0.30477967    4.47626343    8.69920123   1      19  C
   -1.42042140    4.91290488   10.82133429   1      20  C
   -0.91456952    3.98186685    9.87365980   1      21  C
   -0.17682725   12.56711108    8.97231722   1      22  C
   -0.86770677   13.31921219    9.95467424   1      23  C
    0.74593095   13.25223433    8.14114051   1      24  C
   -0.66569136   14.70217508   10.09416515   1      25  C
    0.95723759   14.63118794    8.27268983   1      26  C
    0.24907201   15.37678751    9.25195318   1      27  C
    0.58713643   17.12245800    9.31378970   4      28  S
   -1.11172860    2.26545509   10.27726235   4      29  S
   -0.45284378   17.69292206   10.68965751   1      30  C
   -0.40745679    1.42065523    8.83134833   1      31  C
    1.76157506   10.71777993    8.78862282   2      32  H
    1.55335167    8.23110602    8.97532174   2      33  H
   -4.83776454   13.01677343    9.12506049   2      34  H
   -7.10651048   12.45437633    9.96378282   2      35  H
   -5.95599110    8.27735653   10.34609168   2      36  H
   -7.68163712   10.08726037   10.59840738   2      37  H
   -1.89213157   12.27052401    7.03355513   2      38  H
   -2.73866509   13.36448508    8.17637201   2      39  H
   -3.69859298   12.34079481    7.02521027   2      40  H
    0.24203027    6.22747963    7.53420725   2      41  H
   -1.71928350    6.99914289   11.33943663   2      42  H
    0.08836548    3.78248420    7.93555560   2      43  H
   -1.89509190    4.54301733   11.75041063   2      44  H
   -1.57217512   12.80152380   10.62807977   2      45  H
    1.29181639   12.69703457    7.35347560   2      46  H
   -1.22731805   15.24330366   10.87422989   2      47  H
    1.66691912   15.14528430    7.60013178   2      48  H
   -1.53589078   17.54460617   10.48242137   2      49  H
   -0.17309116   17.20085708   11.64711879   2      50  H
   -0.25629335   18.78166808   10.78051337   2      51  H
    0.67388444    1.64847257    8.70431287   2      52  H
   -0.96450523    1.66659455    7.90022701   2      53  H
   -0.51918559    0.33423951    9.03548667   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    30
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   39:   47   43:   46
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     153:  165   50:   58   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   36
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8     138:  158   37:   51   45:   51
           9     172:  180    1:   30   37:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     151:  165   51:   68   37:   44
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26       1:   19   35:   50   38:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   29    1:   37
          32     156:  168   31:   50   37:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36     159:  169   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     172:  180    1:   28   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   68    1:   35
          48     149:  164   52:   69   45:   51
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   36
          55     167:  180   51:   60    1:   36
          56     165:  180   52:   69   45:   51
          57     156:  171    1:   30   37:   44
          58     151:  173   69:  180   37:   44
          59     169:  180   31:   50   37:   44
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                57889

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1620    -5649.0660    -5649.0660  0.00831 -3.2016
   scf:    2    -5649.1708    -5649.1567    -5649.1567  0.00962 -3.0858
   scf:    3    -5649.1609    -5649.1111    -5649.1111  0.00430 -3.1552
   scf:    4    -5649.1606    -5649.1545    -5649.1545  0.00152 -3.1858
   scf:    5    -5649.1605    -5649.1563    -5649.1563  0.00100 -3.1860
   scf:    6    -5649.1604    -5649.1597    -5649.1597  0.00023 -3.1776
   scf:    7    -5649.1604    -5649.1599    -5649.1599  0.00020 -3.1775
   scf:    8    -5649.1604    -5649.1609    -5649.1609  0.00012 -3.1785
   scf:    9    -5649.1604    -5649.1609    -5649.1609  0.00011 -3.1787
   scf:   10    -5649.1604    -5649.1610    -5649.1610  0.00010 -3.1784
   scf:   11    -5649.1604    -5649.1610    -5649.1610  0.00009 -3.1783

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009483
SCF cycle converged after   11 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1604

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.002945    0.017757    0.005353
----------------------------------------
   Max    0.313767
   Res    0.073854    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.313767    constrained

Stress-tensor-Voigt (kbar):        0.01       -0.01        0.01       -0.00        0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.3071
Target enthalpy (eV/cell)    -5649.1604
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.799   0.295   0.608   0.427   0.750   0.161   0.524   0.194   0.710
              0.042   0.032   0.004   0.014   0.038
   2  3.805   0.297   0.607   0.363   0.762   0.222   0.568   0.194   0.665
              0.047   0.026   0.005   0.018   0.031
   3  3.985   0.438   0.545   0.455   0.712   0.449   0.477   0.248   0.494
              0.049   0.030   0.007   0.035   0.047
   4  3.991   0.433   0.547   0.474   0.691   0.493   0.461   0.250   0.465
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.523   0.490   0.560   0.740   0.586   0.407   0.243   0.361
              0.063   0.038   0.014   0.056   0.069
   6  3.944   0.395   0.579   0.379   0.711   0.273   0.557   0.266   0.604
              0.049   0.036   0.006   0.040   0.049
   8  4.115   0.514   0.494   0.500   0.704   0.619   0.482   0.252   0.309
              0.066   0.039   0.029   0.048   0.058
  10  3.909   0.371   0.588   0.321   0.628   0.379   0.571   0.328   0.542
              0.049   0.040   0.021   0.028   0.042
  11  3.807   0.301   0.604   0.136   0.706   0.495   0.723   0.257   0.466
              0.032   0.015   0.010   0.025   0.037
  12  3.772   0.277   0.614   0.283   0.699   0.327   0.624   0.239   0.579
              0.048   0.022   0.015   0.019   0.027
  13  3.808   0.303   0.601   0.138   0.699   0.530   0.729   0.248   0.434
              0.029   0.013   0.012   0.028   0.045
  14  3.775   0.273   0.617   0.473   0.665   0.179   0.480   0.271   0.690
              0.034   0.031   0.007   0.013   0.043
  15  3.525  -0.081   0.826   0.383   0.273   0.088   0.502   0.580   0.796
              0.017   0.029   0.033   0.032   0.046
  16  3.945   0.409   0.562   0.454   0.479   0.616   0.479   0.456   0.314
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.301   0.607   0.445   0.244   0.630   0.513   0.634   0.295
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.297   0.613   0.320   0.338   0.614   0.602   0.567   0.303
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.289   0.606   0.357   0.370   0.665   0.576   0.541   0.288
              0.029   0.044   0.024   0.013   0.015
  20  3.812   0.303   0.600   0.474   0.267   0.631   0.489   0.616   0.308
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.372   0.591   0.270   0.425   0.593   0.609   0.508   0.333
              0.045   0.048   0.044   0.024   0.029
  22  3.940   0.408   0.569   0.455   0.499   0.563   0.477   0.420   0.368
              0.035   0.047   0.036   0.025   0.039
  23  3.785   0.300   0.616   0.401   0.410   0.436   0.539   0.491   0.459
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.311   0.603   0.389   0.382   0.530   0.548   0.512   0.395
              0.036   0.036   0.020   0.012   0.027
  25  3.823   0.296   0.603   0.429   0.413   0.549   0.520   0.498   0.388
              0.035   0.037   0.018   0.011   0.025
  26  3.810   0.301   0.601   0.433   0.464   0.472   0.516   0.456   0.442
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.376   0.588   0.277   0.501   0.523   0.599   0.435   0.406
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.156   0.882   0.102   0.222   0.167   0.749   0.625   0.685
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.155   0.881   0.127   0.235   0.130   0.720   0.612   0.725
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.237   0.845   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.286   0.031   0.036   0.037
  34  1.238   0.842   0.290   0.043   0.038   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.033
  36  1.241   0.857   0.280   0.046   0.034   0.024
  37  1.241   0.863   0.274   0.022   0.039   0.043
  38  1.180   0.733   0.355   0.024   0.025   0.044
  39  1.181   0.722   0.364   0.029   0.030   0.036
  40  1.179   0.752   0.339   0.023   0.024   0.040
  41  1.237   0.847   0.287   0.025   0.041   0.036
  42  1.238   0.834   0.298   0.033   0.035   0.037
  43  1.244   0.845   0.289   0.037   0.037   0.037
  44  1.241   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.825   0.300   0.028   0.035   0.040
  46  1.230   0.831   0.297   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.033   0.042   0.036
  48  1.241   0.855   0.282   0.028   0.036   0.039
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.349   0.034   0.033   0.032
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.348   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.620   0.331   0.734   0.729   0.851   0.366   0.458   0.406   0.623
              0.028   0.016   0.021   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.064   1.240   0.386   1.332   1.670   0.948   0.051   0.040   0.137
              0.088   0.033   0.027   0.049   0.062
  28  6.074   1.253   0.370   1.071   1.405   1.579   0.091   0.049   0.014
              0.049   0.055   0.046   0.035   0.058
  29  6.074   1.251   0.371   0.981   1.369   1.702   0.115   0.038   0.003
              0.049   0.066   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     30
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.76087797   10.25171595    8.83948602   1       1  C
    0.65148714    8.86109798    8.96325896   1       2  C
   -0.38035196   11.09002559    8.87121357   1       3  C
   -0.61614650    8.26546934    9.17101810   1       4  C
   -1.68075733   10.48842882    8.87656777   1       5  C
   -1.77337806    9.08508184    9.10166123   1       6  C
   -2.84599994   11.24818868    8.60508836   3       7  N
   -4.09754099   10.95460439    9.18745936   1       8  C
   -3.36073735    8.26566943    9.13034225   4       9  S
   -4.44012667    9.61817737    9.53777550   1      10  C
   -5.07338456   11.96703230    9.37779112   1      11  C
   -6.35589271   11.65313346    9.86234297   1      12  C
   -5.70938991    9.32392654   10.07741058   1      13  C
   -6.68038610   10.33524058   10.22021527   1      14  C
   -2.79185724   12.37275274    7.67532543   1      15  C
   -0.72502413    6.79336461    9.40531435   1      16  C
   -0.21468499    5.86331165    8.47195254   1      17  C
   -1.32632656    6.29157586   10.58843003   1      18  C
   -0.30540417    4.47757275    8.69605151   1      19  C
   -1.42112190    4.91467646   10.82012973   1      20  C
   -0.91650323    3.98457761    9.87205576   1      21  C
   -0.17659283   12.56255188    8.97311452   1      22  C
   -0.86821205   13.31483308    9.95332863   1      23  C
    0.74489690   13.24857475    8.14158074   1      24  C
   -0.66802372   14.69826944   10.09351387   1      25  C
    0.95382813   14.62856692    8.27380112   1      26  C
    0.24647394   15.37642218    9.25192841   1      27  C
    0.58572584   17.11902195    9.31294904   4      28  S
   -1.11154944    2.26759103   10.27765332   4      29  S
   -0.45187070   17.69037736   10.68774051   1      30  C
   -0.40904741    1.42386939    8.83332587   1      31  C
    1.76224929   10.71706839    8.78381763   2      32  H
    1.55625123    8.22649386    8.96756393   2      33  H
   -4.83749615   13.01367206    9.12296598   2      34  H
   -7.10817772   12.45505838    9.96115645   2      35  H
   -5.95672036    8.27890150   10.34382835   2      36  H
   -7.68768461   10.08651375   10.59572495   2      37  H
   -1.88840001   12.27472335    7.03921483   2      38  H
   -2.74043791   13.36571799    8.18069048   2      39  H
   -3.69539855   12.34172857    7.02622610   2      40  H
    0.24080176    6.23334609    7.53364254   2      41  H
   -1.72095156    7.00306265   11.33705882   2      42  H
    0.09025149    3.78598658    7.93329959   2      43  H
   -1.89415686    4.54508031   11.74895322   2      44  H
   -1.57512594   12.79680581   10.62723624   2      45  H
    1.28962635   12.69337146    7.35365181   2      46  H
   -1.22990353   15.23929039   10.87266924   2      47  H
    1.66422216   15.14311366    7.60106850   2      48  H
   -1.53427621   17.54388333   10.48095241   2      49  H
   -0.17187187   17.19943191   11.64484525   2      50  H
   -0.25568498   18.77890710   10.77977381   2      51  H
    0.67180262    1.65023864    8.70615013   2      52  H
   -0.96619876    1.66803962    7.90277924   2      53  H
   -0.52009550    0.33833402    9.03744171   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    31
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   27   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   39:   47   43:   46
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     153:  165   50:   58   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   27   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   28:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   28:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   36
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8     138:  158   37:   51   45:   51
           9     172:  180    1:   30   37:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:   10   30:   50    1:   37
          16     151:  165   51:   68   37:   44
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26       1:   19   35:   50   38:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      11:  155   30:   50    1:   37
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   29    1:   37
          32     156:  168   31:   50   37:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36     159:  169   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     172:  180    1:   28   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   68    1:   35
          48     149:  164   52:   69   45:   51
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   36
          55     167:  180   51:   60    1:   36
          56     165:  180   52:   69   45:   51
          57     156:  171    1:   30   37:   44
          58     151:  173   69:  180   37:   44
          59     169:  180   31:   50   37:   44
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                57974

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1652    -5649.2494    -5649.2494  0.00825 -3.1592
   scf:    2    -5649.1724    -5649.1607    -5649.1607  0.00874 -3.2653
   scf:    3    -5649.1640    -5649.2120    -5649.2120  0.00469 -3.1973
   scf:    4    -5649.1639    -5649.1705    -5649.1705  0.00130 -3.1710
   scf:    5    -5649.1638    -5649.1669    -5649.1669  0.00102 -3.1756
   scf:    6    -5649.1638    -5649.1637    -5649.1637  0.00021 -3.1808
   scf:    7    -5649.1638    -5649.1638    -5649.1638  0.00019 -3.1807
   scf:    8    -5649.1638    -5649.1637    -5649.1637  0.00010 -3.1800
   scf:    9    -5649.1638    -5649.1636    -5649.1636  0.00010 -3.1802

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009573
SCF cycle converged after    9 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1638

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.006198    0.027510    0.001455
----------------------------------------
   Max    0.120555
   Res    0.027965    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.120555    constrained

Stress-tensor-Voigt (kbar):        0.02       -0.02        0.00       -0.01        0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.1925
Target enthalpy (eV/cell)    -5649.1638
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.424   0.751   0.162   0.525   0.194   0.709
              0.042   0.032   0.004   0.014   0.038
   2  3.805   0.297   0.606   0.363   0.761   0.223   0.569   0.195   0.664
              0.047   0.026   0.005   0.018   0.031
   3  3.985   0.438   0.545   0.454   0.712   0.448   0.477   0.247   0.494
              0.049   0.030   0.007   0.035   0.047
   4  3.991   0.433   0.547   0.474   0.691   0.492   0.462   0.250   0.465
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.523   0.490   0.560   0.739   0.585   0.407   0.243   0.361
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.394   0.580   0.377   0.709   0.272   0.559   0.267   0.604
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.513   0.494   0.500   0.703   0.620   0.483   0.253   0.310
              0.066   0.039   0.029   0.048   0.058
  10  3.909   0.372   0.587   0.322   0.630   0.378   0.570   0.327   0.542
              0.049   0.040   0.020   0.028   0.042
  11  3.806   0.301   0.604   0.136   0.707   0.494   0.723   0.257   0.467
              0.032   0.015   0.010   0.025   0.037
  12  3.772   0.279   0.614   0.283   0.701   0.327   0.623   0.237   0.577
              0.048   0.022   0.015   0.018   0.027
  13  3.808   0.302   0.601   0.138   0.699   0.529   0.730   0.248   0.434
              0.029   0.013   0.012   0.028   0.045
  14  3.776   0.275   0.616   0.473   0.667   0.179   0.479   0.270   0.689
              0.034   0.031   0.007   0.013   0.043
  15  3.527  -0.078   0.825   0.384   0.273   0.089   0.502   0.581   0.795
              0.017   0.029   0.033   0.032   0.046
  16  3.945   0.407   0.563   0.455   0.479   0.615   0.480   0.456   0.314
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.302   0.608   0.445   0.243   0.632   0.512   0.634   0.294
              0.036   0.037   0.025   0.011   0.022
  18  3.785   0.298   0.613   0.320   0.339   0.613   0.601   0.566   0.303
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.289   0.606   0.357   0.370   0.665   0.575   0.541   0.288
              0.029   0.044   0.024   0.013   0.016
  20  3.812   0.302   0.600   0.474   0.267   0.632   0.489   0.617   0.308
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.373   0.590   0.271   0.425   0.593   0.609   0.507   0.333
              0.044   0.048   0.044   0.024   0.029
  22  3.941   0.406   0.569   0.455   0.498   0.562   0.479   0.421   0.368
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.301   0.616   0.401   0.411   0.435   0.538   0.489   0.459
              0.035   0.037   0.022   0.015   0.025
  24  3.800   0.311   0.603   0.389   0.382   0.531   0.548   0.512   0.394
              0.036   0.036   0.020   0.012   0.027
  25  3.823   0.296   0.603   0.429   0.413   0.549   0.521   0.498   0.388
              0.035   0.037   0.018   0.012   0.025
  26  3.810   0.302   0.600   0.433   0.464   0.472   0.516   0.455   0.441
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.375   0.588   0.276   0.500   0.522   0.600   0.435   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.157   0.882   0.102   0.221   0.166   0.749   0.627   0.687
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.157   0.882   0.127   0.234   0.129   0.721   0.614   0.727
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.842   0.290   0.043   0.038   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.033
  36  1.241   0.857   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.180   0.733   0.354   0.024   0.025   0.044
  39  1.180   0.722   0.364   0.028   0.030   0.036
  40  1.179   0.753   0.339   0.023   0.024   0.040
  41  1.237   0.847   0.288   0.025   0.041   0.036
  42  1.237   0.834   0.298   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.037
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.229   0.825   0.300   0.028   0.035   0.040
  46  1.230   0.830   0.298   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.034   0.033   0.032
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.619   0.329   0.735   0.727   0.850   0.365   0.459   0.407   0.624
              0.028   0.016   0.021   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.063   1.239   0.387   1.329   1.670   0.947   0.052   0.041   0.138
              0.089   0.033   0.027   0.049   0.062
  28  6.073   1.251   0.371   1.070   1.404   1.578   0.092   0.049   0.015
              0.049   0.055   0.046   0.035   0.058
  29  6.074   1.250   0.371   0.980   1.369   1.703   0.115   0.038   0.003
              0.049   0.066   0.050   0.028   0.051

mulliken: Qtot =      154.000

cgvc: Finished line minimization   13.  Mean atomic displacement =    0.0067

                     ====================================
                        Begin CG opt. move =     31
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.75941594   10.25178021    8.84042914   1       1  C
    0.64909184    8.86375459    8.96488824   1       2  C
   -0.38355090   11.09189807    8.87065945   1       3  C
   -0.61744415    8.26416305    9.16940764   1       4  C
   -1.68290731   10.48694482    8.87508989   1       5  C
   -1.77602759    9.08309166    9.09854476   1       6  C
   -2.84720025   11.24694364    8.60262362   3       7  N
   -4.09812124   10.95460324    9.18502074   1       8  C
   -3.36486808    8.26659507    9.12088390   4       9  S
   -4.44152077    9.61780112    9.53461458   1      10  C
   -5.07104154   11.96799459    9.37818145   1      11  C
   -6.35700202   11.65399771    9.86370738   1      12  C
   -5.70894067    9.32244470   10.07840392   1      13  C
   -6.67813915   10.33530696   10.22100378   1      14  C
   -2.79268773   12.37171425    7.67290337   1      15  C
   -0.72663664    6.79166320    9.40527052   1      16  C
   -0.21572322    5.86178681    8.47204819   1      17  C
   -1.32721764    6.28990976   10.58965854   1      18  C
   -0.30515309    4.47508028    8.69748031   1      19  C
   -1.42065549    4.91196095   10.82168641   1      20  C
   -0.91532710    3.98266654    9.87396150   1      21  C
   -0.17711940   12.56514463    8.97188555   1      22  C
   -0.86721550   13.31759559    9.95316337   1      23  C
    0.74583843   13.25176742    8.14044698   1      24  C
   -0.66612686   14.70126439   10.09432337   1      25  C
    0.95532301   14.63075954    8.27359075   1      26  C
    0.24915663   15.37832356    9.25144480   1      27  C
    0.58649138   17.12047667    9.31383130   4      28  S
   -1.11144532    2.26626239   10.27699487   4      29  S
   -0.45230304   17.69197661   10.68878570   1      30  C
   -0.40807495    1.42166132    8.83234026   1      31  C
    1.76089967   10.71800197    8.78787774   2      32  H
    1.55359705    8.22986410    8.97380605   2      33  H
   -4.83664854   13.01608932    9.12418231   2      34  H
   -7.10702800   12.45532672    9.96346298   2      35  H
   -5.95451743    8.27810068   10.34494226   2      36  H
   -7.68349432   10.08675881   10.59849836   2      37  H
   -1.89154307   12.27182908    7.03505681   2      38  H
   -2.73888221   13.36567846    8.17627489   2      39  H
   -3.69837282   12.34129727    7.02537535   2      40  H
    0.24160464    6.22893053    7.53495002   2      41  H
   -1.71984035    6.99961398   11.33849337   2      42  H
    0.08944497    3.78333944    7.93489516   2      43  H
   -1.89456764    4.54350441   11.75002938   2      44  H
   -1.57335555   12.80021317   10.62820917   2      45  H
    1.29054610   12.69635941    7.35473395   2      46  H
   -1.22815618   15.24294611   10.87443461   2      47  H
    1.66664909   15.14494402    7.60057386   2      48  H
   -1.53532565   17.54413384   10.48221007   2      49  H
   -0.17311424   17.20045461   11.64661304   2      50  H
   -0.25580413   18.78140426   10.78004008   2      51  H
    0.67331610    1.64899446    8.70455572   2      52  H
   -0.96460315    1.66702439    7.90081164   2      53  H
   -0.51955960    0.33514625    9.03622994   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    32
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   39:   47   43:   46
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     153:  165   50:   58   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   36
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8     138:  158   37:   51   45:   51
           9     172:  180    1:   30   37:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     151:  165   51:   68   37:   44
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26       1:   19   35:   50   38:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   29    1:   37
          32     156:  168   31:   50   37:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36     159:  169   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     172:  180    1:   28   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   68    1:   35
          48     149:  164   52:   69   45:   51
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   36
          55     167:  180   51:   60    1:   36
          56     165:  180   52:   69   45:   51
          57     156:  171    1:   30   37:   44
          58     151:  173   69:  180   37:   44
          59     169:  180   31:   50   37:   44
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                57910

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1660    -5649.1321    -5649.1321  0.00361 -3.1954
   scf:    2    -5649.1683    -5649.1645    -5649.1645  0.00358 -3.1851
   scf:    3    -5649.1657    -5649.1492    -5649.1492  0.00177 -3.1918
   scf:    4    -5649.1656    -5649.1643    -5649.1643  0.00050 -3.2013
   scf:    5    -5649.1656    -5649.1650    -5649.1650  0.00025 -3.1972
   scf:    6    -5649.1656    -5649.1653    -5649.1653  0.00012 -3.1954
   scf:    7    -5649.1656    -5649.1658    -5649.1658  0.00007 -3.1961

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00007090
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1656

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.006077    0.020309    0.003200
----------------------------------------
   Max    0.113738
   Res    0.025320    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.113738    constrained

Stress-tensor-Voigt (kbar):        0.02       -0.01        0.00       -0.00       -0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.3336
Target enthalpy (eV/cell)    -5649.1656
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.424   0.751   0.162   0.526   0.194   0.708
              0.042   0.032   0.004   0.014   0.038
   2  3.805   0.296   0.607   0.363   0.760   0.223   0.570   0.196   0.665
              0.047   0.026   0.005   0.018   0.031
   3  3.985   0.440   0.545   0.454   0.714   0.449   0.477   0.246   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.433   0.547   0.474   0.692   0.493   0.461   0.249   0.464
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.523   0.490   0.559   0.739   0.586   0.407   0.243   0.361
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.394   0.580   0.378   0.710   0.272   0.558   0.266   0.605
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.512   0.494   0.499   0.703   0.621   0.483   0.253   0.310
              0.066   0.040   0.029   0.048   0.058
  10  3.909   0.371   0.588   0.321   0.629   0.378   0.571   0.328   0.542
              0.049   0.040   0.021   0.028   0.042
  11  3.807   0.303   0.603   0.136   0.708   0.495   0.723   0.255   0.465
              0.032   0.015   0.010   0.025   0.037
  12  3.771   0.278   0.615   0.282   0.702   0.328   0.624   0.236   0.577
              0.048   0.022   0.015   0.018   0.027
  13  3.808   0.301   0.602   0.137   0.699   0.530   0.731   0.248   0.434
              0.028   0.013   0.012   0.028   0.045
  14  3.775   0.274   0.617   0.473   0.665   0.180   0.480   0.271   0.689
              0.034   0.031   0.007   0.013   0.043
  15  3.527  -0.078   0.825   0.383   0.274   0.089   0.502   0.580   0.795
              0.017   0.029   0.033   0.032   0.046
  16  3.945   0.408   0.562   0.455   0.478   0.615   0.479   0.456   0.314
              0.030   0.050   0.041   0.025   0.030
  17  3.799   0.301   0.608   0.446   0.243   0.631   0.512   0.634   0.295
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.297   0.613   0.320   0.338   0.614   0.601   0.567   0.302
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.289   0.606   0.357   0.370   0.665   0.575   0.541   0.288
              0.028   0.044   0.024   0.013   0.016
  20  3.812   0.302   0.600   0.474   0.267   0.631   0.489   0.617   0.308
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.372   0.591   0.271   0.424   0.592   0.609   0.508   0.334
              0.045   0.048   0.044   0.024   0.029
  22  3.941   0.407   0.569   0.455   0.498   0.563   0.478   0.420   0.368
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.302   0.616   0.401   0.410   0.436   0.538   0.490   0.459
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.310   0.603   0.388   0.382   0.530   0.549   0.512   0.395
              0.036   0.036   0.020   0.012   0.027
  25  3.823   0.297   0.602   0.429   0.414   0.550   0.520   0.497   0.387
              0.035   0.037   0.018   0.011   0.025
  26  3.810   0.302   0.600   0.433   0.464   0.472   0.516   0.455   0.442
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.375   0.589   0.276   0.500   0.522   0.601   0.435   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.156   0.882   0.102   0.222   0.166   0.748   0.626   0.686
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.155   0.881   0.127   0.234   0.130   0.720   0.613   0.725
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.237   0.846   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.842   0.290   0.043   0.038   0.026
  35  1.240   0.862   0.275   0.034   0.035   0.033
  36  1.242   0.857   0.280   0.046   0.035   0.024
  37  1.240   0.863   0.274   0.022   0.039   0.043
  38  1.180   0.733   0.354   0.024   0.025   0.044
  39  1.181   0.723   0.364   0.028   0.030   0.036
  40  1.178   0.753   0.339   0.023   0.024   0.040
  41  1.237   0.847   0.288   0.025   0.041   0.036
  42  1.238   0.834   0.298   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.229   0.825   0.300   0.028   0.035   0.040
  46  1.230   0.831   0.298   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.349   0.034   0.033   0.032
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.619   0.328   0.735   0.726   0.849   0.364   0.460   0.408   0.624
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.063   1.239   0.387   1.331   1.669   0.947   0.051   0.041   0.138
              0.089   0.033   0.027   0.049   0.062
  28  6.073   1.251   0.371   1.070   1.403   1.577   0.092   0.050   0.015
              0.049   0.055   0.046   0.035   0.058
  29  6.074   1.250   0.371   0.981   1.369   1.702   0.115   0.038   0.003
              0.049   0.066   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     32
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.75707669   10.25188303    8.84193812   1       1  C
    0.64525937    8.86800518    8.96749510   1       2  C
   -0.38866920   11.09489404    8.86977285   1       3  C
   -0.61952039    8.26207299    9.16683091   1       4  C
   -1.68634729   10.48457042    8.87272529   1       5  C
   -1.78026684    9.07990738    9.09355839   1       6  C
   -2.84912075   11.24495159    8.59868005   3       7  N
   -4.09904962   10.95460140    9.18111895   1       8  C
   -3.37147725    8.26807611    9.10575055   4       9  S
   -4.44375135    9.61719913    9.52955709   1      10  C
   -5.06729271   11.96953425    9.37880599   1      11  C
   -6.35877692   11.65538053    9.86589042   1      12  C
   -5.70822190    9.32007375   10.07999327   1      13  C
   -6.67454403   10.33541317   10.22226541   1      14  C
   -2.79401651   12.37005268    7.66902808   1      15  C
   -0.72921666    6.78894093    9.40520039   1      16  C
   -0.21738437    5.85934708    8.47220124   1      17  C
   -1.32864336    6.28724400   10.59162415   1      18  C
   -0.30475137    4.47109233    8.69976640   1      19  C
   -1.41990923    4.90761615   10.82417710   1      20  C
   -0.91344529    3.97960884    9.87701068   1      21  C
   -0.17796190   12.56929303    8.96991920   1      22  C
   -0.86562102   13.32201560    9.95289896   1      23  C
    0.74734489   13.25687569    8.13863296   1      24  C
   -0.66309188   14.70605632   10.09561858   1      25  C
    0.95771482   14.63426774    8.27325414   1      26  C
    0.25344892   15.38136577    9.25067102   1      27  C
    0.58771624   17.12280422    9.31524293   4      28  S
   -1.11127873    2.26413655   10.27594136   4      29  S
   -0.45299478   17.69453542   10.69045800   1      30  C
   -0.40651901    1.41812842    8.83076327   1      31  C
    1.75874027   10.71949570    8.79437392   2      32  H
    1.54935035    8.23525648    8.98379344   2      33  H
   -4.83529236   13.01995693    9.12612843   2      34  H
   -7.10518845   12.45575607    9.96715343   2      35  H
   -5.95099273    8.27681937   10.34672451   2      36  H
   -7.67678984   10.08715092   10.60293582   2      37  H
   -1.89657197   12.26719825    7.02840398   2      38  H
   -2.73639308   13.36561520    8.16920994   2      39  H
   -3.70313166   12.34060719    7.02401414   2      40  H
    0.24288925    6.22186565    7.53704198   2      41  H
   -1.71806242    6.99409610   11.34078867   2      42  H
    0.08815454    3.77910403    7.93744806   2      43  H
   -1.89522489    4.54098298   11.75175123   2      44  H
   -1.57052292   12.80566496   10.62976586   2      45  H
    1.29201769   12.70114014    7.35646537   2      46  H
   -1.22536044   15.24879526   10.87725920   2      47  H
    1.67053216   15.14787259    7.59978245   2      48  H
   -1.53700476   17.54453464   10.48422232   2      49  H
   -0.17510202   17.20209094   11.64944151   2      50  H
   -0.25599477   18.78539973   10.78046611   2      51  H
    0.67573767    1.64700379    8.70200466   2      52  H
   -0.96205018    1.66540002    7.89766347   2      53  H
   -0.51870216    0.33004583    9.03429111   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    33
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   39:   47   43:   46
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     153:  165   50:   58   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   36:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   68    1:   35
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     167:  180   51:   60    1:   36
          56       1:    8    1:   36   45:   51
          57     156:  171    1:   30   36:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                57788

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1626    -5649.1086    -5649.1086  0.00569 -3.2221
   scf:    2    -5649.1692    -5649.1584    -5649.1584  0.00559 -3.2022
   scf:    3    -5649.1617    -5649.1342    -5649.1342  0.00295 -3.2150
   scf:    4    -5649.1614    -5649.1590    -5649.1590  0.00079 -3.2299
   scf:    5    -5649.1613    -5649.1598    -5649.1598  0.00055 -3.2261
   scf:    6    -5649.1613    -5649.1608    -5649.1608  0.00019 -3.2209
   scf:    7    -5649.1613    -5649.1615    -5649.1615  0.00010 -3.2223
   scf:    8    -5649.1613    -5649.1615    -5649.1615  0.00009 -3.2224

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009467
SCF cycle converged after    8 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1613

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.002358    0.013562   -0.002548
----------------------------------------
   Max    0.433113
   Res    0.077871    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.433113    constrained

Stress-tensor-Voigt (kbar):        0.03       -0.01        0.01        0.01       -0.01       -0.00
(Free)E + p*V (eV/cell)    -5649.5355
Target enthalpy (eV/cell)    -5649.1613
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.608   0.423   0.751   0.163   0.527   0.194   0.707
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.294   0.607   0.363   0.758   0.222   0.571   0.197   0.666
              0.047   0.026   0.005   0.018   0.031
   3  3.986   0.442   0.544   0.455   0.717   0.450   0.476   0.244   0.491
              0.049   0.030   0.007   0.034   0.047
   4  3.990   0.434   0.547   0.474   0.693   0.493   0.461   0.248   0.463
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.523   0.490   0.559   0.740   0.586   0.408   0.243   0.361
              0.064   0.038   0.014   0.056   0.069
   6  3.944   0.395   0.579   0.379   0.711   0.271   0.557   0.266   0.606
              0.049   0.036   0.006   0.041   0.049
   8  4.118   0.512   0.494   0.498   0.703   0.622   0.484   0.254   0.309
              0.066   0.040   0.029   0.048   0.058
  10  3.908   0.371   0.588   0.320   0.626   0.378   0.572   0.329   0.542
              0.049   0.040   0.021   0.028   0.042
  11  3.807   0.305   0.602   0.136   0.710   0.497   0.723   0.253   0.463
              0.032   0.015   0.010   0.024   0.037
  12  3.771   0.278   0.615   0.281   0.704   0.329   0.626   0.235   0.575
              0.048   0.021   0.015   0.018   0.027
  13  3.807   0.300   0.602   0.135   0.699   0.531   0.732   0.249   0.432
              0.028   0.013   0.012   0.027   0.044
  14  3.775   0.273   0.617   0.471   0.663   0.181   0.481   0.273   0.689
              0.034   0.031   0.007   0.013   0.043
  15  3.527  -0.077   0.824   0.381   0.275   0.089   0.504   0.579   0.795
              0.017   0.029   0.033   0.032   0.046
  16  3.946   0.409   0.562   0.456   0.478   0.616   0.479   0.456   0.314
              0.030   0.050   0.041   0.025   0.030
  17  3.799   0.300   0.608   0.447   0.243   0.629   0.510   0.635   0.296
              0.035   0.036   0.025   0.011   0.022
  18  3.784   0.296   0.613   0.320   0.335   0.616   0.601   0.569   0.301
              0.031   0.044   0.025   0.014   0.017
  19  3.815   0.289   0.606   0.356   0.369   0.667   0.575   0.541   0.287
              0.028   0.044   0.024   0.013   0.015
  20  3.812   0.302   0.601   0.474   0.267   0.630   0.489   0.617   0.309
              0.033   0.037   0.024   0.011   0.019
  21  3.890   0.371   0.592   0.270   0.423   0.591   0.610   0.509   0.335
              0.045   0.048   0.044   0.024   0.029
  22  3.941   0.408   0.569   0.456   0.499   0.563   0.477   0.420   0.368
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.302   0.616   0.402   0.409   0.437   0.537   0.491   0.458
              0.035   0.037   0.022   0.015   0.025
  24  3.798   0.308   0.604   0.387   0.383   0.529   0.550   0.511   0.396
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.299   0.602   0.430   0.415   0.552   0.519   0.496   0.385
              0.035   0.037   0.018   0.011   0.025
  26  3.811   0.302   0.600   0.434   0.464   0.471   0.516   0.456   0.443
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.374   0.589   0.275   0.499   0.522   0.601   0.436   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.153   0.880   0.102   0.223   0.168   0.747   0.624   0.684
              0.008   0.012   0.038   0.017   0.028
  31  3.381  -0.152   0.880   0.127   0.235   0.132   0.719   0.612   0.723
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.237   0.846   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.237   0.842   0.290   0.043   0.038   0.026
  35  1.240   0.862   0.275   0.035   0.035   0.033
  36  1.242   0.857   0.281   0.046   0.035   0.024
  37  1.241   0.863   0.274   0.022   0.039   0.043
  38  1.181   0.733   0.355   0.024   0.025   0.044
  39  1.181   0.723   0.363   0.029   0.030   0.036
  40  1.178   0.753   0.338   0.023   0.024   0.040
  41  1.238   0.847   0.288   0.025   0.041   0.036
  42  1.239   0.834   0.299   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.229   0.826   0.300   0.028   0.035   0.040
  46  1.231   0.831   0.298   0.029   0.037   0.035
  47  1.241   0.839   0.291   0.033   0.042   0.036
  48  1.240   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.349   0.034   0.033   0.031
  51  1.172   0.738   0.338   0.034   0.030   0.032
  52  1.176   0.730   0.348   0.032   0.031   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.618   0.327   0.736   0.725   0.848   0.364   0.460   0.408   0.625
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.064   1.238   0.387   1.335   1.667   0.948   0.051   0.041   0.137
              0.088   0.033   0.027   0.049   0.062
  28  6.073   1.251   0.371   1.071   1.403   1.576   0.092   0.050   0.015
              0.049   0.055   0.046   0.035   0.058
  29  6.074   1.250   0.371   0.981   1.370   1.701   0.115   0.038   0.003
              0.049   0.066   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     33
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.75939834   10.25178099    8.84044049   1       1  C
    0.64906302    8.86378657    8.96490785   1       2  C
   -0.38358940   11.09192061    8.87065278   1       3  C
   -0.61745977    8.26414733    9.16938826   1       4  C
   -1.68293319   10.48692696    8.87507210   1       5  C
   -1.77605948    9.08306771    9.09850725   1       6  C
   -2.84721470   11.24692866    8.60259396   3       7  N
   -4.09812822   10.95460323    9.18499139   1       8  C
   -3.36491780    8.26660621    9.12077006   4       9  S
   -4.44153755    9.61779659    9.53457653   1      10  C
   -5.07101334   11.96800617    9.37818615   1      11  C
   -6.35701538   11.65400812    9.86372380   1      12  C
   -5.70893527    9.32242686   10.07841588   1      13  C
   -6.67811211   10.33530776   10.22101327   1      14  C
   -2.79269772   12.37170176    7.67287422   1      15  C
   -0.72665605    6.79164272    9.40526999   1      16  C
   -0.21573571    5.86176846    8.47204934   1      17  C
   -1.32722836    6.28988971   10.58967333   1      18  C
   -0.30515007    4.47505028    8.69749751   1      19  C
   -1.42064988    4.91192827   10.82170514   1      20  C
   -0.91531294    3.98264354    9.87398443   1      21  C
   -0.17712573   12.56517584    8.97187076   1      22  C
   -0.86720351   13.31762884    9.95316138   1      23  C
    0.74584976   13.25180584    8.14043334   1      24  C
   -0.66610403   14.70130044   10.09433311   1      25  C
    0.95534100   14.63078593    8.27358821   1      26  C
    0.24918891   15.37834645    9.25143898   1      27  C
    0.58650059   17.12049418    9.31384192   4      28  S
   -1.11144407    2.26624640   10.27698695   4      29  S
   -0.45230824   17.69199586   10.68879828   1      30  C
   -0.40806324    1.42163475    8.83232840   1      31  C
    1.76088342   10.71801321    8.78792661   2      32  H
    1.55356510    8.22990466    8.97388118   2      33  H
   -4.83663834   13.01611841    9.12419694   2      34  H
   -7.10701416   12.45532995    9.96349074   2      35  H
   -5.95449091    8.27809104   10.34495567   2      36  H
   -7.68344388   10.08676176   10.59853174   2      37  H
   -1.89158090   12.27179424    7.03500676   2      38  H
   -2.73886348   13.36567798    8.17622174   2      39  H
   -3.69840862   12.34129208    7.02536511   2      40  H
    0.24161431    6.22887739    7.53496575   2      41  H
   -1.71982698    6.99957247   11.33851064   2      42  H
    0.08943526    3.78330758    7.93491436   2      43  H
   -1.89457258    4.54348545   11.75004233   2      44  H
   -1.57333424   12.80025418   10.62822088   2      45  H
    1.29055717   12.69639537    7.35474698   2      46  H
   -1.22813515   15.24299011   10.87445586   2      47  H
    1.66667830   15.14496605    7.60056791   2      48  H
   -1.53533829   17.54413685   10.48222520   2      49  H
   -0.17312919   17.20046692   11.64663432   2      50  H
   -0.25580556   18.78143432   10.78004329   2      51  H
    0.67333432    1.64897949    8.70453653   2      52  H
   -0.96458395    1.66701217    7.90078796   2      53  H
   -0.51955315    0.33510789    9.03621536   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    34
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   39:   47   43:   46
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     153:  165   50:   58   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   36
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   36
           8     138:  158   37:   51   45:   51
           9     172:  180    1:   30   37:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     151:  165   51:   68   37:   44
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   30    1:   36
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26       1:   19   35:   50   38:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   36:   51   52:  180
          31       1:    6    1:   29    1:   37
          32     156:  168   31:   50   37:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36     159:  169   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     172:  180    1:   28   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   68    1:   35
          48     149:  164   52:   69   45:   51
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   36
          55     167:  180   51:   60    1:   36
          56     165:  180   52:   69   45:   51
          57     156:  171    1:   30   37:   44
          58     151:  173   69:  180   37:   44
          59     169:  180   31:   50   37:   44
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                57910

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1666    -5649.2161    -5649.2161  0.00751 -3.1986
   scf:    2    -5649.1715    -5649.1633    -5649.1633  0.00525 -3.2115
   scf:    3    -5649.1664    -5649.1839    -5649.1839  0.00282 -3.2037
   scf:    4    -5649.1656    -5649.1659    -5649.1659  0.00080 -3.1888
   scf:    5    -5649.1656    -5649.1653    -5649.1653  0.00042 -3.1948
   scf:    6    -5649.1656    -5649.1652    -5649.1652  0.00018 -3.1979
   scf:    7    -5649.1656    -5649.1657    -5649.1657  0.00011 -3.1963
   scf:    8    -5649.1656    -5649.1656    -5649.1656  0.00010 -3.1962

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009993
SCF cycle converged after    8 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1656

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.006707    0.019835    0.003602
----------------------------------------
   Max    0.116454
   Res    0.025730    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.116454    constrained

Stress-tensor-Voigt (kbar):        0.02       -0.01        0.00       -0.00       -0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.3400
Target enthalpy (eV/cell)    -5649.1656
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.424   0.751   0.162   0.526   0.194   0.708
              0.042   0.032   0.004   0.014   0.038
   2  3.806   0.296   0.607   0.363   0.760   0.223   0.570   0.196   0.665
              0.047   0.026   0.005   0.018   0.031
   3  3.985   0.440   0.545   0.454   0.714   0.449   0.477   0.246   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.433   0.547   0.474   0.692   0.493   0.461   0.249   0.464
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.523   0.490   0.559   0.739   0.586   0.407   0.243   0.361
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.394   0.580   0.378   0.710   0.272   0.558   0.266   0.605
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.513   0.494   0.499   0.703   0.621   0.483   0.253   0.309
              0.066   0.040   0.029   0.048   0.058
  10  3.908   0.371   0.588   0.321   0.629   0.378   0.571   0.328   0.542
              0.049   0.040   0.021   0.028   0.042
  11  3.807   0.303   0.603   0.136   0.708   0.495   0.723   0.255   0.465
              0.032   0.015   0.010   0.025   0.037
  12  3.772   0.278   0.615   0.282   0.702   0.328   0.624   0.236   0.577
              0.048   0.022   0.015   0.018   0.027
  13  3.808   0.301   0.602   0.137   0.699   0.530   0.731   0.248   0.433
              0.028   0.013   0.012   0.028   0.045
  14  3.775   0.274   0.617   0.473   0.665   0.180   0.480   0.271   0.689
              0.034   0.031   0.007   0.013   0.043
  15  3.527  -0.078   0.825   0.383   0.274   0.089   0.502   0.580   0.795
              0.017   0.029   0.033   0.032   0.046
  16  3.945   0.408   0.562   0.455   0.478   0.615   0.479   0.456   0.314
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.301   0.608   0.446   0.243   0.631   0.512   0.634   0.295
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.297   0.613   0.320   0.338   0.614   0.601   0.567   0.302
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.289   0.606   0.357   0.370   0.665   0.575   0.541   0.288
              0.028   0.044   0.024   0.013   0.016
  20  3.812   0.302   0.600   0.474   0.267   0.631   0.489   0.617   0.308
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.372   0.591   0.271   0.424   0.592   0.609   0.508   0.334
              0.045   0.048   0.044   0.024   0.029
  22  3.941   0.407   0.569   0.455   0.498   0.563   0.478   0.420   0.368
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.302   0.616   0.401   0.410   0.436   0.538   0.490   0.459
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.310   0.603   0.388   0.382   0.530   0.549   0.512   0.395
              0.036   0.036   0.020   0.012   0.027
  25  3.823   0.297   0.602   0.429   0.414   0.550   0.520   0.497   0.387
              0.035   0.037   0.018   0.011   0.025
  26  3.810   0.302   0.600   0.433   0.464   0.472   0.516   0.456   0.442
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.375   0.589   0.276   0.500   0.522   0.601   0.435   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.156   0.882   0.102   0.222   0.166   0.748   0.626   0.686
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.155   0.881   0.127   0.234   0.130   0.720   0.613   0.725
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.237   0.846   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.842   0.290   0.043   0.038   0.026
  35  1.240   0.862   0.275   0.034   0.035   0.033
  36  1.242   0.857   0.280   0.046   0.035   0.024
  37  1.240   0.863   0.274   0.022   0.039   0.043
  38  1.180   0.733   0.354   0.024   0.025   0.044
  39  1.181   0.723   0.364   0.028   0.030   0.036
  40  1.178   0.753   0.339   0.023   0.024   0.040
  41  1.237   0.847   0.288   0.025   0.041   0.036
  42  1.238   0.834   0.298   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.037
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.229   0.825   0.300   0.028   0.035   0.040
  46  1.230   0.831   0.298   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.349   0.034   0.033   0.032
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.619   0.328   0.735   0.726   0.849   0.364   0.460   0.408   0.624
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.063   1.239   0.387   1.331   1.669   0.947   0.051   0.041   0.138
              0.089   0.033   0.027   0.049   0.062
  28  6.073   1.251   0.371   1.070   1.403   1.577   0.092   0.050   0.015
              0.049   0.055   0.046   0.035   0.058
  29  6.074   1.250   0.371   0.981   1.369   1.702   0.115   0.038   0.003
              0.049   0.066   0.050   0.028   0.051

mulliken: Qtot =      154.000

cgvc: Finished line minimization   14.  Mean atomic displacement =    0.0068

                     ====================================
                        Begin CG opt. move =     34
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.75773538   10.25364044    8.84196307   1       1  C
    0.64618625    8.86415370    8.96688413   1       2  C
   -0.38585277   11.09325785    8.86985902   1       3  C
   -0.62008101    8.26349712    9.16802100   1       4  C
   -1.68482990   10.48590536    8.87344163   1       5  C
   -1.77885818    9.08103272    9.09437742   1       6  C
   -2.84901864   11.24604277    8.60002954   3       7  N
   -4.09804210   10.95419334    9.18259000   1       8  C
   -3.36765049    8.26767625    9.11205205   4       9  S
   -4.44340250    9.61820384    9.53093761   1      10  C
   -5.07006892   11.96841425    9.37822262   1      11  C
   -6.35444722   11.65474128    9.86471784   1      12  C
   -5.70712946    9.32179160   10.07790701   1      13  C
   -6.67590303   10.33462161   10.22221599   1      14  C
   -2.79457851   12.36908124    7.67155862   1      15  C
   -0.72798805    6.79150938    9.40508008   1      16  C
   -0.21745769    5.86004679    8.47329216   1      17  C
   -1.32755543    6.28683883   10.58886147   1      18  C
   -0.30523502    4.47288702    8.69792694   1      19  C
   -1.42025554    4.90993285   10.82375208   1      20  C
   -0.91445792    3.98065024    9.87585723   1      21  C
   -0.17799511   12.56666978    8.96964726   1      22  C
   -0.86554679   13.32049630    9.95181941   1      23  C
    0.74505238   13.25378336    8.14033580   1      24  C
   -0.66389809   14.70421060   10.09523148   1      25  C
    0.95689205   14.63382833    8.27297666   1      26  C
    0.25091406   15.38219637    9.25222542   1      27  C
    0.58703443   17.12163474    9.31520640   4      28  S
   -1.11093153    2.26393395   10.27594623   4      29  S
   -0.45257445   17.69331385   10.68958026   1      30  C
   -0.40721813    1.41966719    8.83154354   1      31  C
    1.75835592   10.71907422    8.79238395   2      32  H
    1.55107392    8.23282450    8.98042781   2      33  H
   -4.83455127   13.01763375    9.12522509   2      34  H
   -7.10740087   12.45762309    9.96640209   2      35  H
   -5.95100499    8.27684922   10.34576206   2      36  H
   -7.68091946   10.08638245   10.60255827   2      37  H
   -1.89436915   12.26908767    7.03052175   2      38  H
   -2.73703985   13.36630366    8.17079438   2      39  H
   -3.70131570   12.34123498    7.02483332   2      40  H
    0.24256128    6.22516021    7.53617109   2      41  H
   -1.71961267    6.99677188   11.34066385   2      42  H
    0.08949662    3.78041540    7.93617799   2      43  H
   -1.89472751    4.54154532   11.75147477   2      44  H
   -1.57216510   12.80337717   10.62946323   2      45  H
    1.29141172   12.69901354    7.35590707   2      46  H
   -1.22589263   15.24678656   10.87601979   2      47  H
    1.66915001   15.14684223    7.60070505   2      48  H
   -1.53547475   17.54434692   10.48361853   2      49  H
   -0.17471320   17.20185302   11.64792488   2      50  H
   -0.25581613   18.78346030   10.78001803   2      51  H
    0.67404019    1.64751805    8.70302384   2      52  H
   -0.96239016    1.66579352    7.89944791   2      53  H
   -0.51904254    0.33282104    9.03510433   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    35
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   39:   47   43:   46
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     153:  165   50:   58   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   36:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   68    1:   35
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     167:  180   51:   60    1:   36
          56       1:    8    1:   36   45:   51
          57     156:  171    1:   30   36:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                57823

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1678    -5649.1775    -5649.1775  0.00396 -3.1979
   scf:    2    -5649.1705    -5649.1661    -5649.1661  0.00589 -3.2579
   scf:    3    -5649.1674    -5649.1728    -5649.1728  0.00163 -3.2210
   scf:    4    -5649.1673    -5649.1676    -5649.1676  0.00069 -3.2129
   scf:    5    -5649.1673    -5649.1673    -5649.1673  0.00040 -3.2145
   scf:    6    -5649.1673    -5649.1672    -5649.1672  0.00012 -3.2148
   scf:    7    -5649.1673    -5649.1672    -5649.1672  0.00010 -3.2144
   scf:    8    -5649.1673    -5649.1674    -5649.1674  0.00008 -3.2141

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00007576
SCF cycle converged after    8 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1673

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.002107    0.015417    0.002129
----------------------------------------
   Max    0.073562
   Res    0.023024    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.073562    constrained

Stress-tensor-Voigt (kbar):        0.02       -0.00        0.00       -0.00        0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.4303
Target enthalpy (eV/cell)    -5649.1673
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.424   0.751   0.162   0.526   0.194   0.709
              0.042   0.032   0.004   0.014   0.038
   2  3.805   0.295   0.607   0.364   0.760   0.221   0.569   0.195   0.666
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.440   0.545   0.455   0.714   0.449   0.476   0.245   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.433   0.547   0.474   0.692   0.493   0.462   0.250   0.464
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.524   0.490   0.559   0.740   0.585   0.408   0.242   0.361
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.394   0.580   0.378   0.709   0.271   0.558   0.267   0.606
              0.049   0.036   0.006   0.041   0.049
   8  4.117   0.513   0.494   0.499   0.703   0.621   0.483   0.253   0.309
              0.066   0.040   0.029   0.048   0.058
  10  3.908   0.370   0.588   0.320   0.627   0.378   0.572   0.329   0.542
              0.049   0.040   0.021   0.028   0.042
  11  3.807   0.303   0.603   0.136   0.707   0.496   0.723   0.256   0.465
              0.032   0.015   0.010   0.025   0.037
  12  3.772   0.281   0.614   0.284   0.702   0.329   0.622   0.236   0.576
              0.048   0.022   0.015   0.018   0.027
  13  3.808   0.301   0.602   0.137   0.698   0.531   0.731   0.249   0.433
              0.028   0.013   0.012   0.028   0.045
  14  3.776   0.275   0.616   0.473   0.665   0.181   0.479   0.271   0.688
              0.034   0.031   0.007   0.013   0.043
  15  3.529  -0.075   0.823   0.382   0.275   0.090   0.503   0.579   0.794
              0.017   0.029   0.033   0.032   0.046
  16  3.946   0.407   0.562   0.455   0.479   0.615   0.479   0.456   0.314
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.301   0.608   0.447   0.244   0.629   0.511   0.634   0.296
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.299   0.612   0.321   0.337   0.615   0.600   0.567   0.302
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.289   0.606   0.356   0.371   0.666   0.575   0.540   0.287
              0.028   0.044   0.024   0.013   0.015
  20  3.812   0.302   0.601   0.474   0.267   0.631   0.489   0.617   0.309
              0.033   0.037   0.024   0.011   0.019
  21  3.890   0.373   0.591   0.270   0.424   0.592   0.609   0.508   0.333
              0.045   0.048   0.044   0.024   0.029
  22  3.941   0.406   0.569   0.456   0.498   0.562   0.478   0.421   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.303   0.615   0.402   0.409   0.437   0.537   0.491   0.457
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.310   0.603   0.388   0.383   0.529   0.548   0.511   0.396
              0.036   0.036   0.020   0.012   0.027
  25  3.823   0.298   0.602   0.429   0.415   0.551   0.520   0.496   0.386
              0.035   0.037   0.018   0.011   0.025
  26  3.810   0.303   0.600   0.434   0.465   0.472   0.515   0.455   0.442
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.374   0.589   0.275   0.498   0.521   0.602   0.436   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.155   0.881   0.102   0.222   0.167   0.748   0.626   0.686
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.155   0.881   0.127   0.234   0.131   0.720   0.614   0.725
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.845   0.290   0.027   0.035   0.041
  33  1.241   0.851   0.286   0.031   0.036   0.037
  34  1.238   0.842   0.290   0.043   0.038   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.033
  36  1.241   0.857   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.180   0.733   0.354   0.024   0.025   0.044
  39  1.180   0.724   0.363   0.028   0.030   0.036
  40  1.178   0.753   0.339   0.023   0.024   0.040
  41  1.237   0.847   0.288   0.025   0.041   0.036
  42  1.237   0.835   0.298   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.229   0.826   0.300   0.028   0.035   0.040
  46  1.230   0.831   0.298   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.034   0.033   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.348   0.032   0.031   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.617   0.325   0.737   0.724   0.847   0.363   0.461   0.410   0.625
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.064   1.238   0.387   1.333   1.668   0.947   0.051   0.041   0.138
              0.088   0.033   0.027   0.049   0.062
  28  6.073   1.250   0.372   1.071   1.403   1.576   0.092   0.050   0.015
              0.050   0.055   0.046   0.035   0.059
  29  6.074   1.250   0.371   0.981   1.370   1.701   0.115   0.038   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     35
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.75507464   10.25661557    8.84439920   1       1  C
    0.64158343    8.86474112    8.97004618   1       2  C
   -0.38947416   11.09539744    8.86858900   1       3  C
   -0.62427499    8.26245678    9.16583338   1       4  C
   -1.68786464   10.48427080    8.87083286   1       5  C
   -1.78333611    9.07777674    9.08776969   1       6  C
   -2.85190494   11.24462534    8.59592648   3       7  N
   -4.09790431   10.95353753    9.17874777   1       8  C
   -3.37202280    8.26938830    9.09810324   4       9  S
   -4.44638643    9.61885543    9.52511534   1      10  C
   -5.06855784   11.96906718    9.37828096   1      11  C
   -6.35033816   11.65591433    9.86630831   1      12  C
   -5.70424018    9.32077519   10.07709283   1      13  C
   -6.67236851   10.33352377   10.22414034   1      14  C
   -2.79758778   12.36488841    7.66945366   1      15  C
   -0.73011925    6.79129603    9.40477621   1      16  C
   -0.22021285    5.85729211    8.47528068   1      17  C
   -1.32807873    6.28195744   10.58756250   1      18  C
   -0.30537093    4.46942581    8.69861402   1      19  C
   -1.41962460    4.90674017   10.82702717   1      20  C
   -0.91308989    3.97746095    9.87885371   1      21  C
   -0.17938610   12.56906008    8.96608965   1      22  C
   -0.86289604   13.32508423    9.94967224   1      23  C
    0.74377657   13.25694738    8.14017975   1      24  C
   -0.66036858   14.70886686   10.09666885   1      25  C
    0.95937373   14.63869618    8.27199819   1      26  C
    0.25367430   15.38835624    9.25348373   1      27  C
    0.58788856   17.12345963    9.31738957   4      28  S
   -1.11011146    2.26023403   10.27428109   4      29  S
   -0.45300039   17.69542264   10.69083144   1      30  C
   -0.40586596    1.41651910    8.83028778   1      31  C
    1.75431191   10.72077185    8.79951569   2      32  H
    1.54708803    8.23749624    8.99090242   2      33  H
   -4.83121195   13.02005829    9.12687011   2      34  H
   -7.10801960   12.46129211    9.97106024   2      35  H
   -5.94542752    8.27486232   10.34705229   2      36  H
   -7.67688038   10.08577556   10.60900073   2      37  H
   -1.89883036   12.26475716    7.02334574   2      38  H
   -2.73412205   13.36730476    8.16211060   2      39  H
   -3.70596703   12.34114362    7.02398245   2      40  H
    0.24407643    6.21921271    7.53809962   2      41  H
   -1.71926977    6.99229094   11.34410898   2      42  H
    0.08959479    3.77578790    7.93819979   2      43  H
   -1.89497539    4.53844112   11.75376667   2      44  H
   -1.57029446   12.80837394   10.63145100   2      45  H
    1.29277901   12.70320260    7.35776323   2      46  H
   -1.22230458   15.25286089   10.87852207   2      47  H
    1.67310474   15.14984412    7.60092448   2      48  H
   -1.53569309   17.54468304   10.48584785   2      49  H
   -0.17724763   17.20407078   11.64998979   2      50  H
   -0.25583304   18.78670186   10.77997763   2      51  H
    0.67516958    1.64517974    8.70060354   2      52  H
   -0.95888011    1.66384368    7.89730383   2      53  H
   -0.51822556    0.32916208    9.03332668   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    36
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   39:   47   43:   46
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     153:  165   50:   58   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      51:  158    1:   36   52:  180
           5       1:   50    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   68    1:   35
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     167:  180   51:   60    1:   36
          56       1:    8    1:   36   45:   51
          57     156:  171    1:   30   36:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                57715

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1647    -5649.1805    -5649.1805  0.01031 -3.2157
   scf:    2    -5649.1714    -5649.1603    -5649.1603  0.00957 -3.3223
   scf:    3    -5649.1639    -5649.1707    -5649.1707  0.00495 -3.2647
   scf:    4    -5649.1635    -5649.1631    -5649.1631  0.00117 -3.2402
   scf:    5    -5649.1634    -5649.1629    -5649.1629  0.00080 -3.2430
   scf:    6    -5649.1633    -5649.1628    -5649.1628  0.00019 -3.2446
   scf:    7    -5649.1633    -5649.1629    -5649.1629  0.00018 -3.2441
   scf:    8    -5649.1633    -5649.1633    -5649.1633  0.00016 -3.2435
   scf:    9    -5649.1633    -5649.1633    -5649.1633  0.00015 -3.2436
   scf:   10    -5649.1633    -5649.1633    -5649.1633  0.00005 -3.2441

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00004652
SCF cycle converged after   10 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1633

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.002416    0.001138   -0.000125
----------------------------------------
   Max    0.231813
   Res    0.071725    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.231813    constrained

Stress-tensor-Voigt (kbar):        0.01        0.02        0.01        0.00        0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.5466
Target enthalpy (eV/cell)    -5649.1633
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.796   0.293   0.609   0.423   0.752   0.161   0.526   0.193   0.710
              0.042   0.032   0.004   0.014   0.038
   2  3.804   0.295   0.607   0.365   0.760   0.219   0.567   0.195   0.668
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.440   0.545   0.456   0.714   0.449   0.476   0.245   0.492
              0.049   0.030   0.007   0.035   0.047
   4  3.991   0.431   0.548   0.474   0.692   0.493   0.462   0.250   0.465
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.525   0.489   0.558   0.742   0.584   0.408   0.242   0.360
              0.063   0.038   0.014   0.056   0.068
   6  3.943   0.392   0.581   0.377   0.708   0.270   0.558   0.267   0.608
              0.049   0.036   0.006   0.041   0.049
   8  4.118   0.513   0.494   0.499   0.703   0.622   0.484   0.254   0.309
              0.066   0.040   0.030   0.048   0.058
  10  3.907   0.369   0.589   0.319   0.625   0.379   0.573   0.332   0.542
              0.049   0.040   0.021   0.028   0.042
  11  3.808   0.304   0.602   0.136   0.707   0.496   0.722   0.256   0.465
              0.032   0.015   0.010   0.024   0.037
  12  3.774   0.285   0.612   0.286   0.702   0.330   0.619   0.236   0.574
              0.048   0.022   0.015   0.018   0.027
  13  3.808   0.301   0.602   0.136   0.696   0.532   0.731   0.251   0.433
              0.028   0.014   0.012   0.028   0.045
  14  3.776   0.276   0.616   0.474   0.664   0.183   0.478   0.272   0.686
              0.034   0.030   0.007   0.013   0.042
  15  3.533  -0.070   0.820   0.381   0.277   0.091   0.505   0.577   0.793
              0.017   0.029   0.033   0.032   0.047
  16  3.946   0.407   0.563   0.456   0.480   0.615   0.479   0.456   0.315
              0.031   0.050   0.041   0.025   0.030
  17  3.800   0.302   0.608   0.448   0.245   0.628   0.510   0.633   0.297
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.301   0.611   0.323   0.335   0.616   0.598   0.568   0.301
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.355   0.371   0.667   0.576   0.539   0.287
              0.028   0.043   0.024   0.013   0.015
  20  3.812   0.301   0.601   0.474   0.267   0.631   0.489   0.617   0.309
              0.033   0.037   0.024   0.011   0.019
  21  3.890   0.373   0.591   0.270   0.424   0.592   0.609   0.508   0.333
              0.044   0.048   0.044   0.024   0.029
  22  3.941   0.405   0.570   0.456   0.498   0.562   0.478   0.421   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.787   0.305   0.614   0.404   0.408   0.439   0.536   0.491   0.455
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.309   0.604   0.389   0.384   0.527   0.548   0.510   0.397
              0.036   0.036   0.020   0.012   0.027
  25  3.824   0.299   0.602   0.429   0.416   0.553   0.520   0.495   0.385
              0.035   0.037   0.018   0.011   0.025
  26  3.810   0.304   0.600   0.435   0.467   0.472   0.514   0.453   0.442
              0.034   0.036   0.020   0.012   0.022
  27  3.893   0.373   0.590   0.273   0.496   0.520   0.604   0.437   0.408
              0.045   0.043   0.039   0.021   0.042
  30  3.380  -0.154   0.881   0.102   0.222   0.167   0.748   0.626   0.685
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.155   0.881   0.126   0.234   0.132   0.720   0.614   0.724
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.845   0.290   0.027   0.035   0.041
  33  1.241   0.851   0.286   0.031   0.036   0.037
  34  1.237   0.842   0.290   0.043   0.037   0.026
  35  1.237   0.862   0.273   0.034   0.034   0.033
  36  1.241   0.857   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.179   0.733   0.353   0.024   0.025   0.044
  39  1.180   0.725   0.362   0.029   0.030   0.036
  40  1.178   0.753   0.339   0.022   0.024   0.040
  41  1.237   0.848   0.287   0.025   0.041   0.036
  42  1.236   0.835   0.296   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.037
  44  1.242   0.856   0.282   0.024   0.042   0.037
  45  1.228   0.826   0.299   0.028   0.035   0.040
  46  1.231   0.831   0.298   0.029   0.037   0.035
  47  1.241   0.839   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.034   0.033   0.031
  51  1.172   0.738   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.348   0.032   0.031   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.614   0.321   0.739   0.720   0.843   0.361   0.464   0.413   0.628
              0.028   0.016   0.022   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.064   1.237   0.387   1.336   1.667   0.948   0.050   0.040   0.137
              0.088   0.033   0.027   0.049   0.062
  28  6.072   1.248   0.373   1.071   1.402   1.573   0.093   0.051   0.016
              0.050   0.056   0.046   0.035   0.059
  29  6.074   1.250   0.371   0.982   1.370   1.700   0.115   0.038   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     36
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.75767470   10.25370829    8.84201863   1       1  C
    0.64608128    8.86416710    8.96695625   1       2  C
   -0.38593536   11.09330665    8.86983005   1       3  C
   -0.62017666    8.26347339    9.16797111   1       4  C
   -1.68489911   10.48586808    8.87338213   1       5  C
   -1.77896031    9.08095847    9.09422672   1       6  C
   -2.84908446   11.24601044    8.59993597   3       7  N
   -4.09803896   10.95417839    9.18250237   1       8  C
   -3.36775021    8.26771529    9.11173393   4       9  S
   -4.44347056    9.61821870    9.53080483   1      10  C
   -5.07003446   11.96842914    9.37822395   1      11  C
   -6.35435351   11.65476803    9.86475411   1      12  C
   -5.70706357    9.32176842   10.07788844   1      13  C
   -6.67582242   10.33459657   10.22225988   1      14  C
   -2.79464714   12.36898562    7.67151062   1      15  C
   -0.72803666    6.79150451    9.40507315   1      16  C
   -0.21752052    5.85998397    8.47333751   1      17  C
   -1.32756736    6.28672751   10.58883185   1      18  C
   -0.30523812    4.47280809    8.69794261   1      19  C
   -1.42024115    4.90986003   10.82382677   1      20  C
   -0.91442672    3.98057750    9.87592557   1      21  C
   -0.17802683   12.56672429    8.96956612   1      22  C
   -0.86548634   13.32060093    9.95177044   1      23  C
    0.74502329   13.25385551    8.14033224   1      24  C
   -0.66381759   14.70431679   10.09526426   1      25  C
    0.95694865   14.63393935    8.27295435   1      26  C
    0.25097701   15.38233685    9.25225412   1      27  C
    0.58705391   17.12167636    9.31525619   4      28  S
   -1.11091282    2.26384956   10.27590826   4      29  S
   -0.45258417   17.69336194   10.68960880   1      30  C
   -0.40718729    1.41959539    8.83151491   1      31  C
    1.75826369   10.71911294    8.79254660   2      32  H
    1.55098302    8.23293104    8.98066670   2      33  H
   -4.83447511   13.01768905    9.12526260   2      34  H
   -7.10741498   12.45770676    9.96650832   2      35  H
   -5.95087779    8.27680391   10.34579149   2      36  H
   -7.68082734   10.08636861   10.60270520   2      37  H
   -1.89447090   12.26898891    7.03035809   2      38  H
   -2.73697331   13.36632649    8.17059634   2      39  H
   -3.70142178   12.34123290    7.02481391   2      40  H
    0.24259583    6.22502457    7.53621507   2      41  H
   -1.71960485    6.99666969   11.34074242   2      42  H
    0.08949886    3.78030986    7.93622410   2      43  H
   -1.89473316    4.54147453   11.75152704   2      44  H
   -1.57212243   12.80349113   10.62950857   2      45  H
    1.29144291   12.69910908    7.35594940   2      46  H
   -1.22581080   15.24692509   10.87607685   2      47  H
    1.66924020   15.14691069    7.60071006   2      48  H
   -1.53547973   17.54435459   10.48366937   2      49  H
   -0.17477100   17.20190360   11.64797198   2      50  H
   -0.25581652   18.78353422   10.78001711   2      51  H
    0.67406594    1.64746472    8.70296864   2      52  H
   -0.96231011    1.66574905    7.89939901   2      53  H
   -0.51902391    0.33273759    9.03506379   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    37
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   39:   47   43:   46
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     153:  165   50:   58   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   36:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   68    1:   35
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     167:  180   51:   60    1:   36
          56       1:    8    1:   36   45:   51
          57     156:  171    1:   30   36:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                57819

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1686    -5649.1486    -5649.1486  0.00880 -3.2410
   scf:    2    -5649.1747    -5649.1644    -5649.1644  0.00913 -3.1448
   scf:    3    -5649.1681    -5649.1589    -5649.1589  0.00365 -3.1927
   scf:    4    -5649.1674    -5649.1659    -5649.1659  0.00120 -3.2171
   scf:    5    -5649.1673    -5649.1663    -5649.1663  0.00059 -3.2168
   scf:    6    -5649.1673    -5649.1667    -5649.1667  0.00018 -3.2139
   scf:    7    -5649.1673    -5649.1669    -5649.1669  0.00017 -3.2137
   scf:    8    -5649.1673    -5649.1672    -5649.1672  0.00017 -3.2142
   scf:    9    -5649.1673    -5649.1672    -5649.1672  0.00014 -3.2147
   scf:   10    -5649.1673    -5649.1672    -5649.1672  0.00014 -3.2147
   scf:   11    -5649.1673    -5649.1672    -5649.1672  0.00013 -3.2147
   scf:   12    -5649.1673    -5649.1673    -5649.1673  0.00005 -3.2148

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005122
SCF cycle converged after   12 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1673

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.000831    0.016275    0.000399
----------------------------------------
   Max    0.075429
   Res    0.023847    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.075429    constrained

Stress-tensor-Voigt (kbar):        0.02       -0.00        0.00       -0.00        0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.4316
Target enthalpy (eV/cell)    -5649.1673
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.424   0.751   0.162   0.526   0.194   0.709
              0.042   0.032   0.004   0.014   0.038
   2  3.805   0.295   0.607   0.364   0.760   0.221   0.569   0.195   0.666
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.440   0.545   0.455   0.714   0.449   0.476   0.245   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.433   0.547   0.474   0.692   0.493   0.462   0.250   0.464
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.524   0.490   0.559   0.740   0.585   0.408   0.242   0.361
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.394   0.580   0.378   0.709   0.271   0.558   0.267   0.606
              0.049   0.036   0.006   0.041   0.049
   8  4.117   0.513   0.494   0.499   0.703   0.621   0.483   0.253   0.309
              0.066   0.040   0.029   0.048   0.058
  10  3.908   0.370   0.588   0.320   0.627   0.378   0.572   0.329   0.542
              0.049   0.040   0.021   0.028   0.042
  11  3.807   0.303   0.603   0.136   0.707   0.496   0.723   0.256   0.465
              0.032   0.015   0.010   0.025   0.037
  12  3.773   0.281   0.614   0.284   0.702   0.329   0.622   0.236   0.576
              0.048   0.022   0.015   0.018   0.027
  13  3.808   0.301   0.602   0.137   0.698   0.531   0.731   0.249   0.433
              0.028   0.013   0.012   0.028   0.045
  14  3.776   0.275   0.616   0.473   0.665   0.181   0.479   0.271   0.688
              0.034   0.031   0.007   0.013   0.043
  15  3.529  -0.075   0.823   0.382   0.275   0.090   0.503   0.579   0.794
              0.017   0.029   0.033   0.032   0.046
  16  3.946   0.407   0.562   0.455   0.479   0.615   0.479   0.456   0.314
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.301   0.608   0.447   0.244   0.629   0.511   0.634   0.296
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.299   0.612   0.321   0.337   0.615   0.600   0.567   0.302
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.289   0.606   0.356   0.371   0.666   0.575   0.540   0.287
              0.028   0.044   0.024   0.013   0.015
  20  3.812   0.302   0.601   0.474   0.267   0.631   0.489   0.617   0.309
              0.033   0.037   0.024   0.011   0.019
  21  3.890   0.373   0.591   0.270   0.424   0.592   0.609   0.508   0.333
              0.045   0.048   0.044   0.024   0.029
  22  3.941   0.406   0.569   0.456   0.498   0.562   0.478   0.421   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.303   0.615   0.402   0.409   0.437   0.537   0.491   0.457
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.310   0.603   0.388   0.383   0.529   0.548   0.511   0.396
              0.036   0.036   0.020   0.012   0.027
  25  3.823   0.298   0.602   0.429   0.415   0.551   0.520   0.496   0.386
              0.035   0.037   0.018   0.011   0.025
  26  3.810   0.303   0.600   0.434   0.465   0.472   0.515   0.455   0.442
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.374   0.589   0.275   0.498   0.521   0.602   0.436   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.155   0.881   0.102   0.222   0.167   0.748   0.626   0.686
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.155   0.881   0.127   0.234   0.131   0.720   0.614   0.725
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.845   0.290   0.027   0.035   0.041
  33  1.241   0.851   0.286   0.031   0.036   0.037
  34  1.237   0.842   0.290   0.043   0.038   0.026
  35  1.238   0.862   0.274   0.034   0.035   0.033
  36  1.241   0.857   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.180   0.733   0.354   0.024   0.025   0.044
  39  1.180   0.724   0.363   0.028   0.030   0.036
  40  1.178   0.753   0.339   0.023   0.024   0.040
  41  1.237   0.847   0.288   0.025   0.041   0.036
  42  1.237   0.835   0.298   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.229   0.826   0.299   0.028   0.035   0.040
  46  1.230   0.831   0.298   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.034   0.033   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.348   0.032   0.031   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.617   0.325   0.737   0.724   0.847   0.363   0.461   0.410   0.626
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.064   1.238   0.387   1.333   1.668   0.948   0.051   0.041   0.138
              0.088   0.033   0.027   0.049   0.062
  28  6.073   1.250   0.372   1.071   1.403   1.576   0.092   0.050   0.015
              0.050   0.055   0.046   0.035   0.059
  29  6.074   1.250   0.371   0.981   1.370   1.701   0.115   0.038   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   15.  Mean atomic displacement =    0.0071

                     ====================================
                        Begin CG opt. move =     37
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.75349213   10.25432168    8.84456072   1       1  C
    0.64261809    8.86537740    8.96922149   1       2  C
   -0.38699798   11.09313697    8.86866204   1       3  C
   -0.62374934    8.26324223    9.16710729   1       4  C
   -1.68593465   10.48561746    8.87117831   1       5  C
   -1.78157541    9.08116007    9.08896427   1       6  C
   -2.85006620   11.24466405    8.59758435   3       7  N
   -4.09952789   10.95397683    9.18085845   1       8  C
   -3.36963140    8.26786726    9.10360132   4       9  S
   -4.44273144    9.61898793    9.52578762   1      10  C
   -5.06885926   11.96973650    9.37713258   1      11  C
   -6.35272816   11.65573101    9.86683568   1      12  C
   -5.70632165    9.32136369   10.07670410   1      13  C
   -6.67407787   10.33480014   10.22403155   1      14  C
   -2.79654246   12.36755127    7.66899081   1      15  C
   -0.72934587    6.79080906    9.40480546   1      16  C
   -0.21876672    5.85791655    8.47412952   1      17  C
   -1.32846321    6.28576524   10.58867633   1      18  C
   -0.30646290    4.47133526    8.69924206   1      19  C
   -1.41932341    4.90742816   10.82488585   1      20  C
   -0.91374840    3.97846904    9.87668065   1      21  C
   -0.18036829   12.56764624    8.96768270   1      22  C
   -0.86516535   13.32309590    9.95129137   1      23  C
    0.74400568   13.25695543    8.14024656   1      24  C
   -0.66146667   14.70712989   10.09618678   1      25  C
    0.95679266   14.63649209    8.27376442   1      26  C
    0.25219873   15.38552551    9.25301008   1      27  C
    0.58778484   17.12450708    9.31724437   4      28  S
   -1.11010847    2.26024749   10.27501405   4      29  S
   -0.45248010   17.69501556   10.69036419   1      30  C
   -0.40624732    1.41781033    8.83062159   1      31  C
    1.75574462   10.72089858    8.79741876   2      32  H
    1.54944000    8.23447388    8.98761724   2      33  H
   -4.83131992   13.01718103    9.12637928   2      34  H
   -7.10662422   12.45940177    9.96978631   2      35  H
   -5.94593275    8.27573046   10.34605912   2      36  H
   -7.67927867   10.08557187   10.60783437   2      37  H
   -1.89780803   12.26609108    7.02608443   2      38  H
   -2.73511382   13.36623938    8.16410520   2      39  H
   -3.70414921   12.34138730    7.02478782   2      40  H
    0.24327774    6.22208999    7.53771393   2      41  H
   -1.71969190    6.99322313   11.34192085   2      42  H
    0.09051789    3.77731169    7.93704189   2      43  H
   -1.89463297    4.53921327   11.75369039   2      44  H
   -1.57032670   12.80727755   10.62979320   2      45  H
    1.29238502   12.70108811    7.35671801   2      46  H
   -1.22247507   15.25016305   10.87682804   2      47  H
    1.67203434   15.14897992    7.60122321   2      48  H
   -1.53483494   17.54471969   10.48497594   2      49  H
   -0.17647823   17.20385721   11.64877050   2      50  H
   -0.25596552   18.78434073   10.77973864   2      51  H
    0.67406333    1.64558418    8.70172388   2      52  H
   -0.95971908    1.66420707    7.89865681   2      53  H
   -0.51844644    0.33165135    9.03394187   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    38
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   39:   47   43:   46
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     153:  165   50:   58   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   36:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   68    1:   35
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     167:  180   51:   60    1:   36
          56       1:    8    1:   36   45:   51
          57     156:  171    1:   30   36:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                57758

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1693    -5649.1864    -5649.1864  0.00723 -3.1852
   scf:    2    -5649.1716    -5649.1678    -5649.1678  0.00468 -3.2403
   scf:    3    -5649.1690    -5649.1766    -5649.1766  0.00329 -3.2100
   scf:    4    -5649.1689    -5649.1692    -5649.1692  0.00064 -3.1906
   scf:    5    -5649.1688    -5649.1688    -5649.1688  0.00026 -3.1960
   scf:    6    -5649.1688    -5649.1686    -5649.1686  0.00016 -3.1974
   scf:    7    -5649.1688    -5649.1689    -5649.1689  0.00010 -3.1965

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009830
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1688

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.002604    0.002206   -0.000473
----------------------------------------
   Max    0.089964
   Res    0.024857    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.089964    constrained

Stress-tensor-Voigt (kbar):        0.01        0.00        0.00        0.00        0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.3915
Target enthalpy (eV/cell)    -5649.1688
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.424   0.750   0.162   0.526   0.194   0.709
              0.042   0.032   0.004   0.014   0.038
   2  3.806   0.296   0.606   0.365   0.760   0.221   0.568   0.195   0.666
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.439   0.545   0.455   0.713   0.449   0.477   0.246   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.991   0.433   0.547   0.474   0.692   0.493   0.462   0.250   0.464
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.523   0.490   0.559   0.740   0.585   0.408   0.242   0.361
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.393   0.580   0.377   0.708   0.271   0.559   0.267   0.607
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.511   0.495   0.498   0.702   0.621   0.484   0.254   0.309
              0.066   0.040   0.029   0.048   0.058
  10  3.908   0.370   0.588   0.320   0.626   0.378   0.573   0.330   0.541
              0.049   0.040   0.021   0.028   0.042
  11  3.807   0.302   0.603   0.135   0.707   0.495   0.724   0.256   0.465
              0.032   0.015   0.010   0.024   0.037
  12  3.773   0.282   0.613   0.285   0.702   0.329   0.622   0.236   0.575
              0.048   0.022   0.015   0.018   0.027
  13  3.808   0.302   0.602   0.136   0.697   0.533   0.731   0.249   0.432
              0.028   0.014   0.012   0.027   0.045
  14  3.777   0.276   0.616   0.473   0.664   0.184   0.479   0.272   0.686
              0.034   0.031   0.007   0.013   0.043
  15  3.530  -0.075   0.823   0.381   0.276   0.089   0.505   0.578   0.795
              0.017   0.029   0.033   0.032   0.046
  16  3.946   0.408   0.562   0.455   0.479   0.615   0.479   0.456   0.314
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.301   0.608   0.447   0.244   0.628   0.511   0.633   0.296
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.298   0.612   0.322   0.335   0.616   0.599   0.569   0.301
              0.031   0.044   0.025   0.014   0.017
  19  3.815   0.290   0.605   0.357   0.371   0.665   0.575   0.540   0.288
              0.028   0.044   0.024   0.013   0.015
  20  3.812   0.303   0.600   0.474   0.267   0.631   0.488   0.616   0.308
              0.033   0.037   0.024   0.011   0.019
  21  3.890   0.373   0.591   0.270   0.425   0.592   0.609   0.508   0.333
              0.044   0.048   0.044   0.024   0.029
  22  3.941   0.407   0.569   0.456   0.499   0.562   0.478   0.420   0.368
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.303   0.615   0.402   0.408   0.438   0.537   0.492   0.457
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.310   0.603   0.388   0.385   0.528   0.548   0.510   0.396
              0.036   0.036   0.020   0.012   0.027
  25  3.823   0.298   0.602   0.428   0.415   0.552   0.520   0.496   0.386
              0.035   0.037   0.018   0.011   0.025
  26  3.811   0.304   0.600   0.435   0.466   0.471   0.514   0.454   0.442
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.373   0.590   0.275   0.498   0.521   0.603   0.437   0.408
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.157   0.882   0.101   0.221   0.167   0.749   0.627   0.686
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.157   0.882   0.126   0.233   0.131   0.721   0.615   0.726
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.237   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.841   0.290   0.043   0.038   0.026
  35  1.238   0.862   0.274   0.034   0.035   0.033
  36  1.241   0.857   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.038   0.043
  38  1.180   0.733   0.354   0.024   0.025   0.044
  39  1.180   0.724   0.363   0.029   0.030   0.036
  40  1.178   0.753   0.339   0.023   0.024   0.040
  41  1.237   0.847   0.287   0.025   0.041   0.036
  42  1.237   0.835   0.298   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.037
  44  1.241   0.856   0.282   0.024   0.042   0.037
  45  1.229   0.826   0.299   0.028   0.036   0.040
  46  1.230   0.831   0.297   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.033   0.042   0.036
  48  1.240   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.034   0.033   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.349   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.617   0.325   0.736   0.724   0.847   0.363   0.461   0.410   0.625
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.064   1.238   0.387   1.333   1.668   0.948   0.051   0.041   0.137
              0.088   0.033   0.027   0.049   0.062
  28  6.072   1.249   0.372   1.071   1.403   1.575   0.092   0.050   0.016
              0.050   0.055   0.046   0.035   0.059
  29  6.074   1.250   0.371   0.981   1.370   1.702   0.115   0.038   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     38
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.75355468   10.25431251    8.84452271   1       1  C
    0.64266989    8.86535930    8.96918761   1       2  C
   -0.38698209   11.09313951    8.86867951   1       3  C
   -0.62369591    8.26324569    9.16712021   1       4  C
   -1.68591916   10.48562121    8.87121127   1       5  C
   -1.78153630    9.08115705    9.08904298   1       6  C
   -2.85005152   11.24468418    8.59761952   3       7  N
   -4.09950562   10.95397984    9.18088304   1       8  C
   -3.36960326    8.26786499    9.10372295   4       9  S
   -4.44274250    9.61897642    9.52586265   1      10  C
   -5.06887684   11.96971695    9.37714890   1      11  C
   -6.35275247   11.65571661    9.86680455   1      12  C
   -5.70633275    9.32136975   10.07672181   1      13  C
   -6.67410396   10.33479710   10.22400505   1      14  C
   -2.79651411   12.36757272    7.66902849   1      15  C
   -0.72932629    6.79081947    9.40480946   1      16  C
   -0.21874809    5.85794747    8.47411768   1      17  C
   -1.32844981    6.28577963   10.58867866   1      18  C
   -0.30644458    4.47135729    8.69922262   1      19  C
   -1.41933713    4.90746453   10.82487001   1      20  C
   -0.91375855    3.97850058    9.87666935   1      21  C
   -0.18033327   12.56763245    8.96771086   1      22  C
   -0.86517015   13.32305859    9.95129853   1      23  C
    0.74402090   13.25690907    8.14024784   1      24  C
   -0.66150183   14.70708782   10.09617299   1      25  C
    0.95679500   14.63645392    8.27375230   1      26  C
    0.25218046   15.38547782    9.25299878   1      27  C
    0.58777391   17.12446475    9.31721463   4      28  S
   -1.11012050    2.26030136   10.27502743   4      29  S
   -0.45248165   17.69499083   10.69035289   1      30  C
   -0.40626138    1.41783703    8.83063495   1      31  C
    1.75578230   10.72087188    8.79734589   2      32  H
    1.54946308    8.23445080    8.98751329   2      33  H
   -4.83136711   13.01718863    9.12636258   2      34  H
   -7.10663605   12.45937642    9.96973729   2      35  H
   -5.94600671    8.27574651   10.34605512   2      36  H
   -7.67930183   10.08558379   10.60775766   2      37  H
   -1.89775812   12.26613442    7.02614834   2      38  H
   -2.73514163   13.36624069    8.16420228   2      39  H
   -3.70410842   12.34138499    7.02478821   2      40  H
    0.24326754    6.22213388    7.53769152   2      41  H
   -1.71969059    6.99327468   11.34190323   2      42  H
    0.09050265    3.77735653    7.93702966   2      43  H
   -1.89463447    4.53924709   11.75365803   2      44  H
   -1.57035355   12.80722092   10.62978894   2      45  H
    1.29237093   12.70105851    7.35670651   2      46  H
   -1.22252496   15.25011462   10.87681680   2      47  H
    1.67199256   15.14894897    7.60121554   2      48  H
   -1.53484459   17.54471423   10.48495640   2      49  H
   -0.17645270   17.20382799   11.64875856   2      50  H
   -0.25596330   18.78432867   10.77974280   2      51  H
    0.67406337    1.64561230    8.70174249   2      52  H
   -0.95975783    1.66423013    7.89866791   2      53  H
   -0.51845508    0.33166759    9.03395864   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    39
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   39:   47   43:   46
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     153:  165   50:   58   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      47:  158    1:   35   52:  180
           5       1:   46    1:   35   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   36:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   36:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   68    1:   35
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     167:  180   51:   60    1:   36
          56       1:    8    1:   36   45:   51
          57     156:  171    1:   30   36:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                57758

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1688    -5649.1685    -5649.1685  0.00024 -3.1983
   scf:    2    -5649.1689    -5649.1688    -5649.1688  0.00071 -3.1916
   scf:    3    -5649.1688    -5649.1686    -5649.1686  0.00003 -3.1967

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00003237
SCF cycle converged after    3 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1688

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.002611    0.003216   -0.000203
----------------------------------------
   Max    0.088671
   Res    0.024618    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.088671    constrained

Stress-tensor-Voigt (kbar):        0.01        0.00        0.00        0.00        0.00       -0.01
(Free)E + p*V (eV/cell)    -5649.3929
Target enthalpy (eV/cell)    -5649.1688
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.424   0.750   0.162   0.526   0.194   0.709
              0.042   0.032   0.004   0.014   0.038
   2  3.806   0.296   0.606   0.365   0.760   0.221   0.568   0.195   0.666
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.439   0.545   0.455   0.713   0.449   0.477   0.246   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.991   0.433   0.547   0.474   0.692   0.493   0.462   0.250   0.464
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.523   0.490   0.559   0.740   0.585   0.408   0.242   0.361
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.393   0.580   0.377   0.708   0.271   0.559   0.267   0.607
              0.049   0.036   0.006   0.041   0.049
   8  4.117   0.511   0.495   0.498   0.702   0.621   0.485   0.254   0.309
              0.066   0.040   0.029   0.048   0.058
  10  3.908   0.370   0.588   0.320   0.626   0.378   0.573   0.330   0.542
              0.049   0.040   0.021   0.028   0.042
  11  3.807   0.302   0.603   0.135   0.707   0.496   0.724   0.256   0.465
              0.032   0.015   0.010   0.024   0.037
  12  3.773   0.282   0.613   0.285   0.702   0.329   0.621   0.236   0.575
              0.048   0.022   0.015   0.018   0.027
  13  3.808   0.302   0.602   0.136   0.697   0.533   0.731   0.249   0.432
              0.028   0.014   0.012   0.027   0.045
  14  3.776   0.276   0.616   0.473   0.664   0.184   0.479   0.272   0.686
              0.034   0.031   0.007   0.013   0.043
  15  3.530  -0.075   0.823   0.381   0.276   0.089   0.505   0.578   0.795
              0.017   0.029   0.033   0.032   0.046
  16  3.946   0.408   0.562   0.455   0.479   0.615   0.479   0.456   0.314
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.301   0.608   0.447   0.244   0.629   0.511   0.633   0.296
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.298   0.612   0.322   0.335   0.616   0.599   0.569   0.301
              0.031   0.044   0.025   0.014   0.017
  19  3.815   0.290   0.605   0.357   0.371   0.666   0.575   0.540   0.288
              0.028   0.044   0.024   0.013   0.015
  20  3.812   0.303   0.600   0.474   0.267   0.631   0.488   0.616   0.308
              0.033   0.037   0.024   0.011   0.019
  21  3.890   0.373   0.591   0.270   0.425   0.592   0.609   0.508   0.333
              0.044   0.048   0.044   0.024   0.029
  22  3.941   0.407   0.569   0.456   0.499   0.562   0.478   0.420   0.368
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.303   0.615   0.402   0.408   0.438   0.537   0.492   0.457
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.310   0.603   0.388   0.385   0.528   0.548   0.510   0.396
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.298   0.602   0.428   0.415   0.552   0.520   0.496   0.386
              0.035   0.037   0.018   0.011   0.025
  26  3.811   0.304   0.600   0.435   0.466   0.471   0.514   0.454   0.442
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.373   0.590   0.275   0.498   0.521   0.603   0.437   0.408
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.157   0.882   0.101   0.221   0.167   0.749   0.627   0.686
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.157   0.882   0.126   0.233   0.131   0.721   0.615   0.726
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.237   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.841   0.290   0.043   0.038   0.026
  35  1.238   0.862   0.274   0.034   0.035   0.033
  36  1.241   0.857   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.180   0.733   0.354   0.024   0.025   0.044
  39  1.180   0.724   0.363   0.029   0.030   0.036
  40  1.178   0.753   0.339   0.023   0.024   0.040
  41  1.237   0.847   0.287   0.025   0.041   0.036
  42  1.238   0.835   0.298   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.037
  44  1.241   0.856   0.282   0.024   0.042   0.037
  45  1.229   0.826   0.299   0.028   0.036   0.040
  46  1.230   0.831   0.297   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.033   0.042   0.036
  48  1.240   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.034   0.033   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.349   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.617   0.325   0.736   0.724   0.847   0.363   0.461   0.410   0.625
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.064   1.238   0.387   1.333   1.668   0.948   0.051   0.041   0.137
              0.088   0.033   0.027   0.049   0.062
  28  6.072   1.249   0.372   1.071   1.403   1.575   0.092   0.050   0.016
              0.050   0.055   0.046   0.035   0.059
  29  6.074   1.250   0.371   0.981   1.370   1.702   0.115   0.038   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   16.  Mean atomic displacement =    0.0070

                     ====================================
                        Begin CG opt. move =     39
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.75230473   10.25416871    8.84736147   1       1  C
    0.63980554    8.86500948    8.97204290   1       2  C
   -0.39000549   11.09426657    8.86749826   1       3  C
   -0.62653740    8.26329682    9.16635759   1       4  C
   -1.68669990   10.48641671    8.86826449   1       5  C
   -1.78349935    9.08203641    9.08371082   1       6  C
   -2.85088511   11.24443759    8.59524678   3       7  N
   -4.09985067   10.95517536    9.17862605   1       8  C
   -3.37093537    8.26757432    9.09628102   4       9  S
   -4.44326260    9.61755820    9.52178137   1      10  C
   -5.06964635   11.96973230    9.37669000   1      11  C
   -6.35219712   11.65753882    9.86933832   1      12  C
   -5.70463093    9.32184259   10.07436507   1      13  C
   -6.67381785   10.33540632   10.22661390   1      14  C
   -2.79741652   12.36703886    7.66545128   1      15  C
   -0.73113022    6.78947539    9.40469382   1      16  C
   -0.21934601    5.85661535    8.47432425   1      17  C
   -1.32944823    6.28414331   10.58902430   1      18  C
   -0.30704778    4.46895829    8.69895516   1      19  C
   -1.41856249    4.90609736   10.82554159   1      20  C
   -0.91406260    3.97560327    9.87762180   1      21  C
   -0.18301289   12.56938543    8.96660047   1      22  C
   -0.86533057   13.32547347    9.95084015   1      23  C
    0.74278651   13.25885896    8.13973839   1      24  C
   -0.65947665   14.70854447   10.09668213   1      25  C
    0.95690245   14.63939782    8.27423846   1      26  C
    0.25282270   15.38781501    9.25379660   1      27  C
    0.58903276   17.12847494    9.31919839   4      28  S
   -1.10920084    2.25668045   10.27457333   4      29  S
   -0.45231713   17.69631948   10.69105274   1      30  C
   -0.40536641    1.41636243    8.82989915   1      31  C
    1.75183262   10.72230296    8.80244112   2      32  H
    1.54758143    8.23558831    8.99439513   2      33  H
   -4.82725702   13.01663348    9.12708562   2      34  H
   -7.10407307   12.45963129    9.97318161   2      35  H
   -5.94051166    8.27505056   10.34579713   2      36  H
   -7.67728622   10.08500938   10.61304339   2      37  H
   -1.90140809   12.26307789    7.02200871   2      38  H
   -2.73347450   13.36562846    8.15776299   2      39  H
   -3.70711624   12.34152478    7.02472529   2      40  H
    0.24362663    6.22001890    7.53921306   2      41  H
   -1.72036510    6.99021127   11.34270966   2      42  H
    0.09149458    3.77574697    7.93875328   2      43  H
   -1.89372105    4.53719914   11.75536467   2      44  H
   -1.56885648   12.81094765   10.62988120   2      45  H
    1.29292241   12.70309196    7.35756191   2      46  H
   -1.21865069   15.25268282   10.87724459   2      47  H
    1.67373382   15.15031479    7.60306707   2      48  H
   -1.53402878   17.54529590   10.48584640   2      49  H
   -0.17780087   17.20603854   11.64959835   2      50  H
   -0.25619828   18.78498555   10.77950986   2      51  H
    0.67435285    1.64356829    8.70084720   2      52  H
   -0.95756167    1.66261745    7.89782226   2      53  H
   -0.51784069    0.33094064    9.03288634   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    40
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   39:   47   43:   46
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     153:  165   50:   58   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   68    1:   35
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     167:  180   51:   60    1:   36
          56       1:    8    1:   36   45:   51
          57     156:  171    1:   30   36:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                57713

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1706    -5649.1841    -5649.1841  0.01999 -3.1880
   scf:    2    -5649.1721    -5649.1695    -5649.1695  0.00273 -3.2157
   scf:    3    -5649.1708    -5649.1729    -5649.1729  0.00435 -3.2051
   scf:    4    -5649.1703    -5649.1700    -5649.1700  0.00047 -3.1858
   scf:    5    -5649.1702    -5649.1700    -5649.1700  0.00015 -3.1921
   scf:    6    -5649.1702    -5649.1700    -5649.1700  0.00011 -3.1925
   scf:    7    -5649.1702    -5649.1702    -5649.1702  0.00009 -3.1919

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008868
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1702

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.004830    0.010279   -0.000721
----------------------------------------
   Max    0.092365
   Res    0.022351    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.092365    constrained

Stress-tensor-Voigt (kbar):        0.00        0.01       -0.00        0.00       -0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.3230
Target enthalpy (eV/cell)    -5649.1702
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.293   0.609   0.423   0.751   0.162   0.527   0.194   0.709
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.606   0.366   0.760   0.220   0.567   0.195   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.439   0.545   0.454   0.714   0.449   0.476   0.246   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.991   0.433   0.548   0.474   0.692   0.494   0.461   0.249   0.464
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.522   0.490   0.558   0.739   0.586   0.408   0.243   0.361
              0.064   0.038   0.014   0.056   0.069
   6  3.943   0.393   0.580   0.377   0.708   0.271   0.559   0.267   0.607
              0.049   0.036   0.006   0.041   0.049
   8  4.117   0.512   0.494   0.498   0.702   0.621   0.484   0.253   0.309
              0.066   0.040   0.029   0.048   0.058
  10  3.907   0.370   0.588   0.319   0.625   0.379   0.573   0.331   0.541
              0.049   0.040   0.021   0.028   0.042
  11  3.807   0.302   0.603   0.136   0.707   0.494   0.724   0.256   0.466
              0.032   0.015   0.010   0.024   0.037
  12  3.773   0.281   0.614   0.284   0.702   0.329   0.622   0.236   0.575
              0.048   0.022   0.015   0.018   0.027
  13  3.808   0.302   0.601   0.136   0.697   0.534   0.731   0.250   0.431
              0.028   0.014   0.012   0.027   0.045
  14  3.777   0.277   0.616   0.474   0.665   0.185   0.478   0.272   0.684
              0.034   0.030   0.007   0.013   0.042
  15  3.529  -0.078   0.824   0.380   0.277   0.088   0.506   0.577   0.796
              0.017   0.029   0.033   0.032   0.047
  16  3.946   0.408   0.562   0.455   0.479   0.615   0.479   0.456   0.314
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.301   0.608   0.447   0.245   0.628   0.510   0.633   0.297
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.298   0.612   0.323   0.334   0.616   0.599   0.570   0.301
              0.031   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.356   0.372   0.665   0.575   0.539   0.288
              0.028   0.043   0.024   0.013   0.015
  20  3.812   0.303   0.600   0.474   0.268   0.632   0.488   0.616   0.307
              0.033   0.037   0.024   0.011   0.019
  21  3.890   0.373   0.590   0.270   0.425   0.593   0.609   0.507   0.332
              0.044   0.048   0.044   0.024   0.029
  22  3.940   0.407   0.569   0.456   0.499   0.562   0.477   0.421   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.302   0.616   0.402   0.406   0.438   0.537   0.493   0.457
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.311   0.603   0.389   0.386   0.528   0.548   0.508   0.397
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.297   0.603   0.427   0.414   0.552   0.521   0.497   0.385
              0.035   0.037   0.018   0.011   0.025
  26  3.811   0.304   0.600   0.436   0.466   0.470   0.514   0.454   0.443
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.374   0.589   0.275   0.498   0.522   0.602   0.437   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.158   0.883   0.100   0.220   0.166   0.750   0.628   0.687
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.158   0.883   0.126   0.232   0.130   0.722   0.616   0.726
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.290   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.842   0.290   0.043   0.038   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.033
  36  1.241   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.180   0.733   0.354   0.024   0.025   0.044
  39  1.181   0.724   0.363   0.029   0.030   0.036
  40  1.178   0.752   0.339   0.023   0.024   0.040
  41  1.237   0.847   0.288   0.025   0.041   0.036
  42  1.238   0.835   0.297   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.037
  44  1.241   0.857   0.281   0.024   0.042   0.037
  45  1.230   0.826   0.300   0.028   0.036   0.040
  46  1.230   0.831   0.297   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.033   0.042   0.036
  48  1.240   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.349   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.034   0.033   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.349   0.032   0.035   0.032
  54  1.173   0.738   0.338   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.617   0.325   0.737   0.725   0.846   0.363   0.461   0.410   0.626
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.064   1.238   0.387   1.334   1.667   0.948   0.051   0.041   0.137
              0.088   0.033   0.027   0.049   0.062
  28  6.073   1.249   0.372   1.071   1.404   1.575   0.092   0.050   0.015
              0.050   0.055   0.046   0.035   0.059
  29  6.074   1.250   0.371   0.981   1.370   1.701   0.115   0.038   0.003
              0.049   0.065   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     40
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.75231708   10.25417013    8.84733344   1       1  C
    0.63983382    8.86501293    8.97201470   1       2  C
   -0.38997563   11.09425544    8.86750992   1       3  C
   -0.62650934    8.26329632    9.16636512   1       4  C
   -1.68669219   10.48640885    8.86829359   1       5  C
   -1.78347997    9.08202773    9.08376347   1       6  C
   -2.85087688   11.24444003    8.59527021   3       7  N
   -4.09984726   10.95516356    9.17864834   1       8  C
   -3.37092221    8.26757719    9.09635451   4       9  S
   -4.44325746    9.61757220    9.52182168   1      10  C
   -5.06963875   11.96973215    9.37669453   1      11  C
   -6.35220260   11.65752083    9.86931330   1      12  C
   -5.70464773    9.32183792   10.07438834   1      13  C
   -6.67382068   10.33540030   10.22658814   1      14  C
   -2.79740761   12.36704413    7.66548661   1      15  C
   -0.73111240    6.78948866    9.40469496   1      16  C
   -0.21934010    5.85662850    8.47432221   1      17  C
   -1.32943837    6.28415947   10.58902088   1      18  C
   -0.30704182    4.46898198    8.69895780   1      19  C
   -1.41857014    4.90611086   10.82553495   1      20  C
   -0.91405960    3.97563188    9.87761239   1      21  C
   -0.18298642   12.56936812    8.96661143   1      22  C
   -0.86532899   13.32544962    9.95084468   1      23  C
    0.74279870   13.25883971    8.13974342   1      24  C
   -0.65949665   14.70853009   10.09667711   1      25  C
    0.95690139   14.63936875    8.27423366   1      26  C
    0.25281636   15.38779193    9.25378872   1      27  C
    0.58902033   17.12843534    9.31917880   4      28  S
   -1.10920993    2.25671620   10.27457781   4      29  S
   -0.45231876   17.69630636   10.69104583   1      30  C
   -0.40537525    1.41637699    8.82990642   1      31  C
    1.75187162   10.72228883    8.80239080   2      32  H
    1.54760001    8.23557708    8.99432717   2      33  H
   -4.82729761   13.01663896    9.12707848   2      34  H
   -7.10409838   12.45962878    9.97314760   2      35  H
   -5.94056593    8.27505743   10.34579967   2      36  H
   -7.67730612   10.08501505   10.61299120   2      37  H
   -1.90137204   12.26310807    7.02204959   2      38  H
   -2.73349096   13.36563451    8.15782657   2      39  H
   -3.70708654   12.34152340    7.02472591   2      40  H
    0.24362309    6.22003979    7.53919804   2      41  H
   -1.72035844    6.99024152   11.34270170   2      42  H
    0.09148478    3.77576287    7.93873626   2      43  H
   -1.89373007    4.53721937   11.75534782   2      44  H
   -1.56887127   12.81091085   10.62988029   2      45  H
    1.29291696   12.70307188    7.35755346   2      46  H
   -1.21868894   15.25265746   10.87724036   2      47  H
    1.67371662   15.15030130    7.60304878   2      48  H
   -1.53403684   17.54529015   10.48583761   2      49  H
   -0.17778756   17.20601671   11.64959006   2      50  H
   -0.25619596   18.78497906   10.77951216   2      51  H
    0.67434999    1.64358848    8.70085604   2      52  H
   -0.95758335    1.66263338    7.89783061   2      53  H
   -0.51784676    0.33094782    9.03289693   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    41
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   41:   49   39:   42
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     152:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  155   39:   47   43:   46
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  151   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   41:   49   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     153:  165   50:   58   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   68    1:   35
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     167:  180   51:   60    1:   36
          56       1:    8    1:   36   45:   51
          57     156:  171    1:   30   36:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                57714

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1702    -5649.1701    -5649.1701  0.00011 -3.1928
   scf:    2    -5649.1703    -5649.1702    -5649.1702  0.00031 -3.1888
   scf:    3    -5649.1702    -5649.1701    -5649.1701  0.00002 -3.1918

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00002009
SCF cycle converged after    3 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1702

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.004702    0.009931   -0.001075
----------------------------------------
   Max    0.092368
   Res    0.022250    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.092368    constrained

Stress-tensor-Voigt (kbar):        0.00        0.01       -0.00        0.00       -0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.3321
Target enthalpy (eV/cell)    -5649.1702
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.293   0.609   0.423   0.751   0.162   0.527   0.194   0.709
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.606   0.366   0.760   0.220   0.567   0.195   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.439   0.545   0.454   0.714   0.449   0.476   0.246   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.991   0.433   0.547   0.474   0.692   0.494   0.461   0.249   0.464
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.522   0.490   0.559   0.739   0.586   0.408   0.243   0.361
              0.064   0.038   0.014   0.056   0.069
   6  3.943   0.393   0.580   0.377   0.708   0.271   0.559   0.267   0.607
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.512   0.494   0.498   0.702   0.621   0.484   0.253   0.309
              0.066   0.040   0.029   0.048   0.058
  10  3.907   0.370   0.588   0.319   0.625   0.379   0.573   0.331   0.541
              0.049   0.040   0.021   0.028   0.042
  11  3.807   0.302   0.603   0.136   0.707   0.494   0.724   0.256   0.466
              0.032   0.015   0.010   0.024   0.037
  12  3.773   0.281   0.614   0.284   0.702   0.329   0.622   0.236   0.575
              0.048   0.022   0.015   0.018   0.027
  13  3.808   0.302   0.601   0.136   0.697   0.534   0.731   0.250   0.431
              0.028   0.014   0.012   0.027   0.045
  14  3.776   0.277   0.616   0.474   0.665   0.185   0.478   0.272   0.684
              0.034   0.030   0.007   0.013   0.042
  15  3.529  -0.078   0.824   0.380   0.277   0.088   0.506   0.577   0.796
              0.017   0.029   0.033   0.032   0.047
  16  3.945   0.408   0.562   0.455   0.479   0.615   0.479   0.456   0.314
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.301   0.608   0.447   0.245   0.628   0.510   0.633   0.297
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.298   0.612   0.323   0.334   0.616   0.599   0.570   0.301
              0.031   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.356   0.372   0.665   0.575   0.539   0.288
              0.028   0.043   0.024   0.013   0.015
  20  3.812   0.303   0.600   0.474   0.268   0.632   0.488   0.616   0.307
              0.033   0.037   0.024   0.011   0.019
  21  3.890   0.373   0.590   0.270   0.425   0.593   0.609   0.507   0.332
              0.044   0.048   0.044   0.024   0.029
  22  3.940   0.407   0.569   0.456   0.499   0.562   0.477   0.421   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.302   0.616   0.402   0.406   0.438   0.537   0.493   0.457
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.311   0.603   0.389   0.386   0.528   0.548   0.508   0.397
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.297   0.603   0.427   0.414   0.552   0.521   0.497   0.385
              0.035   0.037   0.018   0.011   0.025
  26  3.811   0.304   0.600   0.436   0.466   0.470   0.514   0.454   0.443
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.374   0.589   0.275   0.498   0.522   0.602   0.437   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.158   0.883   0.100   0.220   0.166   0.750   0.628   0.687
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.158   0.883   0.126   0.232   0.130   0.722   0.616   0.726
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.842   0.290   0.043   0.038   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.033
  36  1.241   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.180   0.733   0.354   0.024   0.025   0.044
  39  1.180   0.724   0.363   0.029   0.030   0.036
  40  1.178   0.752   0.339   0.023   0.024   0.040
  41  1.237   0.847   0.288   0.025   0.041   0.036
  42  1.238   0.835   0.297   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.037
  44  1.241   0.857   0.281   0.024   0.042   0.037
  45  1.230   0.826   0.300   0.028   0.036   0.040
  46  1.230   0.831   0.297   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.033   0.042   0.036
  48  1.240   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.349   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.034   0.033   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.349   0.032   0.035   0.032
  54  1.173   0.738   0.338   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.617   0.325   0.737   0.725   0.846   0.363   0.461   0.410   0.626
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.064   1.238   0.387   1.334   1.667   0.948   0.051   0.041   0.137
              0.088   0.033   0.027   0.049   0.062
  28  6.073   1.249   0.372   1.071   1.404   1.575   0.092   0.050   0.015
              0.050   0.055   0.046   0.035   0.059
  29  6.074   1.250   0.371   0.982   1.370   1.701   0.115   0.038   0.003
              0.049   0.065   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   17.  Mean atomic displacement =    0.0069

                     ====================================
                        Begin CG opt. move =     41
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74975240   10.25394611    8.85043497   1       1  C
    0.63922350    8.86447192    8.97551427   1       2  C
   -0.39113477   11.09609958    8.86654287   1       3  C
   -0.62913365    8.26242353    9.16570504   1       4  C
   -1.68881661   10.48770612    8.86453793   1       5  C
   -1.78434924    9.08204519    9.07900306   1       6  C
   -2.85207469   11.24721393    8.59208776   3       7  N
   -4.09995468   10.95431325    9.17645578   1       8  C
   -3.37156044    8.26704329    9.08944011   4       9  S
   -4.44354654    9.61749814    9.51766451   1      10  C
   -5.07043555   11.96929705    9.37656047   1      11  C
   -6.35233235   11.65610016    9.87260247   1      12  C
   -5.70484462    9.32249596   10.07243355   1      13  C
   -6.67240209   10.33681382   10.22900577   1      14  C
   -2.79860146   12.36642892    7.66157828   1      15  C
   -0.73356442    6.78825107    9.40448949   1      16  C
   -0.21996415    5.85458563    8.47510218   1      17  C
   -1.33004391    6.28171475   10.58905469   1      18  C
   -0.30781295    4.46735963    8.69937711   1      19  C
   -1.41860396    4.90409872   10.82664506   1      20  C
   -0.91479814    3.97298208    9.87759372   1      21  C
   -0.18477444   12.57196043    8.96534722   1      22  C
   -0.86564443   13.32775008    9.95004197   1      23  C
    0.74110514   13.26071968    8.13950268   1      24  C
   -0.65815597   14.70948577   10.09694858   1      25  C
    0.95692600   14.64039377    8.27433328   1      26  C
    0.25377122   15.39045673    9.25402126   1      27  C
    0.59080529   17.13189166    9.32077634   4      28  S
   -1.10839148    2.25380997   10.27496748   4      29  S
   -0.45219279   17.69733180   10.69167213   1      30  C
   -0.40458385    1.41537164    8.82936027   1      31  C
    1.74836844   10.72378188    8.80771784   2      32  H
    1.54524929    8.23613421    9.00116245   2      33  H
   -4.82285865   13.01602204    9.12748696   2      34  H
   -7.10142210   12.46037618    9.97713933   2      35  H
   -5.93488569    8.27559056   10.34468561   2      36  H
   -7.67508894   10.08468327   10.61860019   2      37  H
   -1.90406465   12.25965850    7.01676017   2      38  H
   -2.73188655   13.36548323    8.15226147   2      39  H
   -3.71053765   12.34161005    7.02422125   2      40  H
    0.24400923    6.21919754    7.53980828   2      41  H
   -1.72197820    6.98821122   11.34349114   2      42  H
    0.09287009    3.77478545    7.94034424   2      43  H
   -1.89146209    4.53585618   11.75572513   2      44  H
   -1.56872030   12.81395425   10.63066523   2      45  H
    1.29298177   12.70509253    7.35830587   2      46  H
   -1.21463366   15.25446475   10.87786721   2      47  H
    1.67461812   15.15127908    7.60596612   2      48  H
   -1.53361413   17.54611035   10.48598060   2      49  H
   -0.17835978   17.20824087   11.65107790   2      50  H
   -0.25656313   18.78639186   10.77964880   2      51  H
    0.67573614    1.64152470    8.70035230   2      52  H
   -0.95628527    1.66112310    7.89645425   2      53  H
   -0.51721853    0.32972060    9.03192832   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    42
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     153:  165   50:   58   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     157:  168   41:   49   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   68    1:   35
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     167:  180   51:   60    1:   36
          56       1:    8    1:   36   45:   51
          57     156:  171    1:   30   36:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55858

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1718    -5649.1739    -5649.1739  0.00295 -3.2036
   scf:    2    -5649.1729    -5649.1709    -5649.1709  0.00349 -3.1972
   scf:    3    -5649.1716    -5649.1724    -5649.1724  0.00131 -3.2012
   scf:    4    -5649.1715    -5649.1714    -5649.1714  0.00039 -3.2082
   scf:    5    -5649.1715    -5649.1714    -5649.1714  0.00021 -3.2050
   scf:    6    -5649.1715    -5649.1714    -5649.1714  0.00013 -3.2039
   scf:    7    -5649.1715    -5649.1713    -5649.1713  0.00011 -3.2040
   scf:    8    -5649.1715    -5649.1713    -5649.1713  0.00009 -3.2042

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009479
SCF cycle converged after    8 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1715

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.010297    0.018348    0.006446
----------------------------------------
   Max    0.119233
   Res    0.024258    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.119233    constrained

Stress-tensor-Voigt (kbar):        0.00        0.01       -0.00        0.00        0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.3194
Target enthalpy (eV/cell)    -5649.1715
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.293   0.609   0.422   0.751   0.163   0.528   0.194   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.295   0.607   0.365   0.760   0.220   0.567   0.195   0.668
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.440   0.545   0.455   0.714   0.449   0.476   0.245   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.991   0.433   0.547   0.474   0.692   0.494   0.461   0.249   0.464
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.523   0.490   0.559   0.740   0.586   0.408   0.243   0.360
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.393   0.580   0.377   0.708   0.271   0.559   0.267   0.607
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.512   0.495   0.498   0.702   0.621   0.484   0.254   0.309
              0.066   0.040   0.029   0.048   0.058
  10  3.907   0.370   0.588   0.319   0.625   0.379   0.573   0.331   0.541
              0.049   0.040   0.021   0.028   0.042
  11  3.807   0.303   0.603   0.138   0.707   0.493   0.722   0.256   0.466
              0.032   0.015   0.010   0.024   0.037
  12  3.773   0.280   0.614   0.282   0.701   0.331   0.624   0.237   0.574
              0.048   0.022   0.015   0.018   0.027
  13  3.808   0.302   0.602   0.135   0.696   0.535   0.732   0.250   0.430
              0.028   0.014   0.012   0.027   0.045
  14  3.777   0.276   0.616   0.473   0.662   0.187   0.479   0.274   0.683
              0.034   0.031   0.007   0.013   0.042
  15  3.530  -0.078   0.824   0.379   0.279   0.087   0.507   0.577   0.797
              0.017   0.029   0.033   0.032   0.047
  16  3.945   0.408   0.562   0.455   0.480   0.615   0.479   0.456   0.314
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.302   0.608   0.447   0.246   0.628   0.511   0.632   0.297
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.299   0.612   0.323   0.334   0.616   0.598   0.569   0.301
              0.031   0.044   0.025   0.015   0.017
  19  3.815   0.289   0.606   0.356   0.373   0.664   0.575   0.539   0.289
              0.028   0.043   0.024   0.013   0.015
  20  3.812   0.302   0.601   0.474   0.266   0.633   0.489   0.617   0.307
              0.033   0.037   0.024   0.011   0.019
  21  3.890   0.374   0.590   0.270   0.425   0.594   0.609   0.507   0.332
              0.044   0.048   0.044   0.024   0.029
  22  3.940   0.406   0.569   0.456   0.498   0.562   0.477   0.421   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.302   0.615   0.403   0.405   0.439   0.537   0.494   0.457
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.310   0.603   0.389   0.387   0.527   0.548   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.426   0.413   0.554   0.522   0.498   0.384
              0.035   0.037   0.018   0.011   0.025
  26  3.810   0.303   0.600   0.435   0.467   0.468   0.514   0.453   0.444
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.375   0.589   0.275   0.498   0.523   0.601   0.436   0.406
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.158   0.883   0.101   0.220   0.166   0.750   0.629   0.687
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.158   0.882   0.126   0.231   0.130   0.721   0.616   0.726
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.286   0.031   0.036   0.037
  34  1.238   0.842   0.290   0.043   0.038   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.180   0.733   0.354   0.024   0.025   0.044
  39  1.181   0.724   0.363   0.029   0.030   0.036
  40  1.178   0.752   0.339   0.023   0.024   0.040
  41  1.237   0.847   0.287   0.025   0.041   0.036
  42  1.237   0.835   0.297   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.037
  44  1.242   0.856   0.282   0.024   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.230   0.832   0.297   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.349   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.034   0.033   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.349   0.032   0.035   0.032
  54  1.173   0.738   0.338   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.616   0.323   0.737   0.724   0.844   0.363   0.462   0.411   0.626
              0.028   0.016   0.022   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.064   1.238   0.387   1.334   1.668   0.949   0.051   0.040   0.136
              0.088   0.033   0.027   0.049   0.062
  28  6.073   1.250   0.372   1.071   1.404   1.575   0.092   0.050   0.016
              0.050   0.055   0.046   0.035   0.059
  29  6.074   1.250   0.371   0.982   1.369   1.701   0.115   0.038   0.003
              0.049   0.065   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     42
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74996759   10.25396491    8.85017474   1       1  C
    0.63927471    8.86451732    8.97522064   1       2  C
   -0.39103752   11.09594485    8.86662401   1       3  C
   -0.62891346    8.26249676    9.16576042   1       4  C
   -1.68863836   10.48759727    8.86485305   1       5  C
   -1.78427630    9.08204373    9.07940248   1       6  C
   -2.85197419   11.24698119    8.59235478   3       7  N
   -4.09994566   10.95438459    9.17663974   1       8  C
   -3.37150689    8.26708809    9.09002026   4       9  S
   -4.44352228    9.61750435    9.51801331   1      10  C
   -5.07036870   11.96933356    9.37657172   1      11  C
   -6.35232147   11.65621936    9.87232650   1      12  C
   -5.70482810    9.32244075   10.07259756   1      13  C
   -6.67252112   10.33669522   10.22880292   1      14  C
   -2.79850129   12.36648054    7.66190621   1      15  C
   -0.73335869    6.78835491    9.40450673   1      16  C
   -0.21991179    5.85475704    8.47503674   1      17  C
   -1.32999310    6.28191987   10.58905186   1      18  C
   -0.30774825    4.46749575    8.69934192   1      19  C
   -1.41860112    4.90426755   10.82655191   1      20  C
   -0.91473617    3.97320441    9.87759529   1      21  C
   -0.18462442   12.57174293    8.96545329   1      22  C
   -0.86561797   13.32755707    9.95010933   1      23  C
    0.74124724   13.26056194    8.13952288   1      24  C
   -0.65826846   14.70940558   10.09692580   1      25  C
    0.95692393   14.64030777    8.27432492   1      26  C
    0.25369111   15.39023314    9.25400175   1      27  C
    0.59065553   17.13160166    9.32064230   4      28  S
   -1.10846015    2.25405382   10.27493479   4      29  S
   -0.45220336   17.69724576   10.69161958   1      30  C
   -0.40465025    1.41545600    8.82940610   1      31  C
    1.74866237   10.72365661    8.80727088   2      32  H
    1.54544653    8.23608747    9.00058894   2      33  H
   -4.82323109   13.01607380    9.12745269   2      34  H
   -7.10164665   12.46031347    9.97680441   2      35  H
   -5.93536229    8.27554583   10.34477908   2      36  H
   -7.67527497   10.08471111   10.61812957   2      37  H
   -1.90383873   12.25994794    7.01720398   2      38  H
   -2.73202116   13.36549592    8.15272841   2      39  H
   -3.71024809   12.34160278    7.02426360   2      40  H
    0.24397683    6.21926821    7.53975708   2      41  H
   -1.72184230    6.98838157   11.34342490   2      42  H
    0.09275385    3.77486746    7.94020933   2      43  H
   -1.89165238    4.53597056   11.75569347   2      44  H
   -1.56873297   12.81369890   10.63059937   2      45  H
    1.29297633   12.70492299    7.35824274   2      46  H
   -1.21497392   15.25431311   10.87781462   2      47  H
    1.67454248   15.15119704    7.60572134   2      48  H
   -1.53364960   17.54604153   10.48596860   2      49  H
   -0.17831176   17.20805426   11.65095306   2      50  H
   -0.25653232   18.78627332   10.77963733   2      51  H
    0.67561984    1.64169786    8.70039457   2      52  H
   -0.95639418    1.66124982    7.89656973   2      53  H
   -0.51727124    0.32982357    9.03200959   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    43
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     153:  165   50:   58   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     157:  168   41:   49   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   68    1:   35
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     167:  180   51:   60    1:   36
          56       1:    8    1:   36   45:   51
          57     156:  171    1:   30   36:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55850

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1715    -5649.1712    -5649.1712  0.00016 -3.2043
   scf:    2    -5649.1715    -5649.1715    -5649.1715  0.00025 -3.2005
   scf:    3    -5649.1715    -5649.1714    -5649.1714  0.00010 -3.2023

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009523
SCF cycle converged after    3 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1715

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.009634    0.016431    0.004842
----------------------------------------
   Max    0.106666
   Res    0.021992    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.106666    constrained

Stress-tensor-Voigt (kbar):        0.00        0.01       -0.00        0.00        0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.3228
Target enthalpy (eV/cell)    -5649.1715
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.293   0.609   0.422   0.751   0.163   0.527   0.194   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.295   0.607   0.365   0.760   0.220   0.567   0.195   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.440   0.545   0.455   0.714   0.449   0.476   0.246   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.991   0.433   0.547   0.474   0.692   0.494   0.461   0.249   0.464
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.523   0.490   0.559   0.740   0.586   0.408   0.243   0.360
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.393   0.580   0.377   0.708   0.271   0.559   0.267   0.607
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.512   0.495   0.498   0.702   0.621   0.484   0.253   0.309
              0.066   0.040   0.029   0.048   0.058
  10  3.907   0.370   0.588   0.319   0.625   0.379   0.573   0.331   0.541
              0.049   0.040   0.021   0.028   0.042
  11  3.807   0.303   0.603   0.137   0.707   0.494   0.722   0.256   0.466
              0.032   0.015   0.010   0.024   0.037
  12  3.773   0.280   0.614   0.282   0.701   0.331   0.624   0.237   0.574
              0.048   0.022   0.015   0.018   0.027
  13  3.808   0.302   0.602   0.135   0.696   0.535   0.732   0.250   0.430
              0.028   0.014   0.012   0.027   0.045
  14  3.777   0.276   0.616   0.473   0.663   0.187   0.479   0.274   0.683
              0.034   0.031   0.007   0.013   0.042
  15  3.530  -0.078   0.824   0.379   0.279   0.088   0.507   0.577   0.797
              0.017   0.029   0.033   0.032   0.047
  16  3.945   0.408   0.562   0.455   0.480   0.615   0.479   0.456   0.314
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.302   0.608   0.447   0.246   0.628   0.511   0.632   0.297
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.299   0.612   0.323   0.334   0.616   0.598   0.569   0.301
              0.031   0.044   0.025   0.015   0.017
  19  3.815   0.289   0.606   0.356   0.373   0.664   0.575   0.539   0.289
              0.028   0.043   0.024   0.013   0.015
  20  3.812   0.302   0.600   0.474   0.266   0.633   0.489   0.617   0.307
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.374   0.590   0.270   0.425   0.594   0.609   0.507   0.332
              0.044   0.048   0.044   0.024   0.029
  22  3.940   0.406   0.569   0.456   0.498   0.562   0.477   0.421   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.302   0.615   0.403   0.405   0.439   0.537   0.494   0.457
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.310   0.603   0.389   0.387   0.527   0.548   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.426   0.413   0.553   0.522   0.498   0.384
              0.035   0.037   0.018   0.011   0.025
  26  3.810   0.303   0.600   0.435   0.467   0.468   0.514   0.453   0.444
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.374   0.589   0.275   0.498   0.523   0.601   0.436   0.406
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.158   0.883   0.101   0.220   0.166   0.750   0.628   0.687
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.158   0.882   0.126   0.231   0.130   0.721   0.616   0.726
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.286   0.031   0.036   0.037
  34  1.238   0.842   0.290   0.043   0.038   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.180   0.733   0.354   0.024   0.025   0.044
  39  1.181   0.724   0.363   0.029   0.030   0.036
  40  1.178   0.752   0.339   0.023   0.024   0.040
  41  1.237   0.847   0.287   0.025   0.041   0.036
  42  1.237   0.835   0.297   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.037
  44  1.242   0.856   0.282   0.024   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.230   0.832   0.297   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.349   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.034   0.033   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.349   0.032   0.035   0.032
  54  1.173   0.738   0.338   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.616   0.323   0.737   0.724   0.844   0.363   0.462   0.411   0.626
              0.028   0.016   0.022   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.064   1.238   0.387   1.334   1.668   0.949   0.051   0.040   0.137
              0.088   0.033   0.027   0.049   0.062
  28  6.073   1.249   0.372   1.071   1.404   1.575   0.092   0.050   0.016
              0.050   0.055   0.046   0.035   0.059
  29  6.074   1.250   0.371   0.982   1.369   1.701   0.115   0.038   0.003
              0.049   0.065   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   18.  Mean atomic displacement =    0.0063

                     ====================================
                        Begin CG opt. move =     43
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74717354   10.25416327    8.85314830   1       1  C
    0.63726273    8.86474858    8.97906906   1       2  C
   -0.39223293   11.09720885    8.86598155   1       3  C
   -0.62914673    8.26130831    9.16504888   1       4  C
   -1.69017395   10.48909063    8.86087564   1       5  C
   -1.78520171    9.08223881    9.07552872   1       6  C
   -2.85323100   11.24927117    8.59019324   3       7  N
   -4.10080988   10.95439282    9.17412924   1       8  C
   -3.37193392    8.26683916    9.08421661   4       9  S
   -4.44407393    9.61742527    9.51443584   1      10  C
   -5.06995865   11.96782280    9.37673698   1      11  C
   -6.35096092   11.65659979    9.87437368   1      12  C
   -5.70458330    9.32352342   10.07079178   1      13  C
   -6.67211002   10.33469356   10.23201873   1      14  C
   -2.80012648   12.36686236    7.65762837   1      15  C
   -0.73577324    6.78692468    9.40386111   1      16  C
   -0.22052847    5.85391014    8.47564533   1      17  C
   -1.33097125    6.28030942   10.58975808   1      18  C
   -0.30852877    4.46625284    8.70059341   1      19  C
   -1.41827067    4.90145729   10.82580582   1      20  C
   -0.91601772    3.97171959    9.87772421   1      21  C
   -0.18549448   12.57346528    8.96422815   1      22  C
   -0.86672015   13.32889662    9.94979734   1      23  C
    0.74014547   13.26201916    8.13880086   1      24  C
   -0.65690330   14.71168249   10.09642516   1      25  C
    0.95621058   14.64090236    8.27522351   1      26  C
    0.25488218   15.39205672    9.25354826   1      27  C
    0.59262896   17.13328203    9.32166023   4      28  S
   -1.10776610    2.25226520   10.27571826   4      29  S
   -0.45197679   17.69858647   10.69237072   1      30  C
   -0.40379069    1.41445627    8.82881791   1      31  C
    1.74624347   10.72495782    8.81240645   2      32  H
    1.54441389    8.23523740    9.00692590   2      33  H
   -4.81977468   13.01488975    9.12788611   2      34  H
   -7.09954322   12.46134775    9.98118039   2      35  H
   -5.93086705    8.27644891   10.34327064   2      36  H
   -7.67248914   10.08491458   10.62334255   2      37  H
   -1.90548024   12.25648614    7.01113980   2      38  H
   -2.73056942   13.36597313    8.14830483   2      39  H
   -3.71375365   12.34175098    7.02312473   2      40  H
    0.24399866    6.21910099    7.54026090   2      41  H
   -1.72373550    6.98671173   11.34342694   2      42  H
    0.09443837    3.77420021    7.94124996   2      43  H
   -1.88919508    4.53480455   11.75635225   2      44  H
   -1.56953648   12.81601175   10.63162907   2      45  H
    1.29246408   12.70670318    7.35886721   2      46  H
   -1.21156842   15.25543322   10.87909461   2      47  H
    1.67539012   15.15203371    7.60843094   2      48  H
   -1.53370500   17.54692845   10.48538279   2      49  H
   -0.17814450   17.21006082   11.65277273   2      50  H
   -0.25710883   18.78804053   10.78016765   2      51  H
    0.67746451    1.63983605    8.70035983   2      52  H
   -0.95586731    1.66002199    7.89517038   2      53  H
   -0.51665722    0.32835215    9.03114235   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    44
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     153:  165   50:   58   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     157:  168   41:   49   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   68    1:   35
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     167:  180   51:   60    1:   36
          56       1:    8    1:   36   45:   51
          57     156:  171    1:   30   36:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55845

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1730    -5649.1525    -5649.1525  0.00199 -3.2124
   scf:    2    -5649.1751    -5649.1716    -5649.1716  0.00345 -3.1858
   scf:    3    -5649.1726    -5649.1613    -5649.1613  0.00095 -3.2030
   scf:    4    -5649.1726    -5649.1716    -5649.1716  0.00045 -3.2138
   scf:    5    -5649.1726    -5649.1720    -5649.1720  0.00021 -3.2109
   scf:    6    -5649.1726    -5649.1724    -5649.1724  0.00011 -3.2085
   scf:    7    -5649.1726    -5649.1726    -5649.1726  0.00010 -3.2084
   scf:    8    -5649.1726    -5649.1728    -5649.1728  0.00006 -3.2092

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005545
SCF cycle converged after    8 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1726

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.008250    0.020670    0.011128
----------------------------------------
   Max    0.072839
   Res    0.020498    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.072839    constrained

Stress-tensor-Voigt (kbar):        0.00        0.02       -0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3544
Target enthalpy (eV/cell)    -5649.1726
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.422   0.751   0.164   0.527   0.194   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.366   0.760   0.220   0.567   0.195   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.440   0.545   0.455   0.714   0.449   0.476   0.246   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.991   0.433   0.548   0.474   0.692   0.494   0.461   0.249   0.464
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.523   0.490   0.559   0.740   0.587   0.407   0.242   0.360
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.394   0.580   0.377   0.709   0.271   0.558   0.267   0.607
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.511   0.495   0.498   0.701   0.621   0.484   0.254   0.309
              0.066   0.040   0.029   0.048   0.058
  10  3.907   0.370   0.588   0.319   0.625   0.380   0.573   0.331   0.541
              0.049   0.040   0.021   0.028   0.042
  11  3.807   0.303   0.603   0.138   0.706   0.493   0.721   0.257   0.467
              0.032   0.015   0.010   0.024   0.037
  12  3.773   0.281   0.614   0.282   0.701   0.332   0.624   0.237   0.573
              0.048   0.022   0.015   0.018   0.027
  13  3.807   0.300   0.602   0.134   0.695   0.535   0.733   0.252   0.430
              0.028   0.014   0.013   0.027   0.045
  14  3.777   0.275   0.616   0.474   0.662   0.186   0.478   0.275   0.684
              0.034   0.031   0.007   0.013   0.042
  15  3.530  -0.077   0.824   0.379   0.280   0.088   0.507   0.575   0.796
              0.017   0.029   0.034   0.032   0.047
  16  3.945   0.409   0.562   0.455   0.479   0.615   0.479   0.456   0.315
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.302   0.608   0.447   0.246   0.628   0.511   0.631   0.297
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.299   0.612   0.323   0.335   0.617   0.598   0.569   0.300
              0.031   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.357   0.373   0.663   0.574   0.538   0.289
              0.028   0.043   0.024   0.013   0.015
  20  3.812   0.302   0.601   0.474   0.264   0.633   0.488   0.619   0.307
              0.033   0.037   0.024   0.011   0.019
  21  3.890   0.373   0.591   0.270   0.425   0.593   0.609   0.508   0.333
              0.044   0.048   0.044   0.024   0.029
  22  3.940   0.407   0.569   0.456   0.498   0.562   0.477   0.421   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.303   0.615   0.404   0.405   0.439   0.536   0.494   0.456
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.389   0.387   0.526   0.548   0.508   0.399
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.427   0.412   0.555   0.521   0.499   0.384
              0.035   0.037   0.018   0.011   0.025
  26  3.810   0.303   0.600   0.435   0.468   0.467   0.514   0.453   0.446
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.374   0.589   0.275   0.498   0.522   0.601   0.437   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.157   0.882   0.101   0.220   0.166   0.749   0.628   0.686
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.156   0.882   0.127   0.232   0.131   0.721   0.616   0.725
              0.007   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.842   0.290   0.043   0.037   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.274   0.022   0.039   0.043
  38  1.180   0.734   0.354   0.024   0.025   0.044
  39  1.181   0.724   0.363   0.029   0.030   0.036
  40  1.179   0.752   0.339   0.023   0.024   0.040
  41  1.237   0.847   0.287   0.025   0.041   0.036
  42  1.237   0.835   0.297   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.037
  44  1.242   0.856   0.282   0.024   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.029   0.037   0.035
  47  1.243   0.840   0.291   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.034   0.033   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.738   0.338   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.616   0.323   0.737   0.724   0.844   0.363   0.462   0.412   0.626
              0.028   0.016   0.022   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.064   1.239   0.387   1.335   1.668   0.950   0.051   0.040   0.136
              0.088   0.033   0.027   0.049   0.062
  28  6.073   1.250   0.372   1.071   1.404   1.574   0.092   0.050   0.016
              0.049   0.055   0.046   0.035   0.059
  29  6.074   1.251   0.371   0.982   1.368   1.702   0.115   0.038   0.003
              0.049   0.065   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     44
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74742386   10.25414550    8.85288189   1       1  C
    0.63744299    8.86472786    8.97872427   1       2  C
   -0.39212583   11.09709561    8.86603911   1       3  C
   -0.62912583    8.26141479    9.16511263   1       4  C
   -1.69003637   10.48895684    8.86123199   1       5  C
   -1.78511880    9.08222134    9.07587578   1       6  C
   -2.85311840   11.24906600    8.59038689   3       7  N
   -4.10073245   10.95439208    9.17435416   1       8  C
   -3.37189566    8.26686146    9.08473658   4       9  S
   -4.44402450    9.61743235    9.51475636   1      10  C
   -5.06999538   11.96795815    9.37672217   1      11  C
   -6.35108282   11.65656571    9.87419027   1      12  C
   -5.70460523    9.32342642   10.07095356   1      13  C
   -6.67214685   10.33487290   10.23173061   1      14  C
   -2.79998087   12.36682815    7.65801164   1      15  C
   -0.73555692    6.78705282    9.40391895   1      16  C
   -0.22047322    5.85398602    8.47559080   1      17  C
   -1.33088361    6.28045371   10.58969481   1      18  C
   -0.30845884    4.46636420    8.70048128   1      19  C
   -1.41830027    4.90170907   10.82587266   1      20  C
   -0.91590290    3.97185262    9.87771266   1      21  C
   -0.18541653   12.57331097    8.96433791   1      22  C
   -0.86662140   13.32877661    9.94982529   1      23  C
    0.74024418   13.26188861    8.13886555   1      24  C
   -0.65702560   14.71147849   10.09647001   1      25  C
    0.95627450   14.64084909    8.27514300   1      26  C
    0.25477547   15.39189334    9.25358889   1      27  C
    0.59245215   17.13313148    9.32156903   4      28  S
   -1.10782828    2.25242545   10.27564807   4      29  S
   -0.45199708   17.69846635   10.69230342   1      30  C
   -0.40386770    1.41454584    8.82887061   1      31  C
    1.74646018   10.72484124    8.81194634   2      32  H
    1.54450640    8.23531356    9.00635815   2      33  H
   -4.82008435   13.01499584    9.12784728   2      34  H
   -7.09973167   12.46125508    9.98078833   2      35  H
   -5.93126979    8.27636800   10.34340578   2      36  H
   -7.67273873   10.08489635   10.62287550   2      37  H
   -1.90533317   12.25679629    7.01168311   2      38  H
   -2.73069948   13.36593038    8.14870115   2      39  H
   -3.71343957   12.34173770    7.02322677   2      40  H
    0.24399671    6.21911597    7.54021576   2      41  H
   -1.72356588    6.98686134   11.34342676   2      42  H
    0.09428745    3.77425999    7.94115673   2      43  H
   -1.88941524    4.53490901   11.75629323   2      44  H
   -1.56946449   12.81580454   10.63153682   2      45  H
    1.29250998   12.70654368    7.35881126   2      46  H
   -1.21187353   15.25533287   10.87897993   2      47  H
    1.67531418   15.15195875    7.60818818   2      48  H
   -1.53370004   17.54684899   10.48543528   2      49  H
   -0.17815948   17.20988105   11.65260970   2      50  H
   -0.25705718   18.78788220   10.78012014   2      51  H
    0.67729924    1.64000286    8.70036295   2      52  H
   -0.95591451    1.66013199    7.89529575   2      53  H
   -0.51671223    0.32848398    9.03122005   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    45
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     153:  165   50:   58   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     157:  168   41:   49   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   68    1:   35
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     167:  180   51:   60    1:   36
          56       1:    8    1:   36   45:   51
          57     156:  171    1:   30   36:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55844

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1726    -5649.1743    -5649.1743  0.00018 -3.2077
   scf:    2    -5649.1726    -5649.1726    -5649.1726  0.00035 -3.2120
   scf:    3    -5649.1726    -5649.1736    -5649.1736  0.00008 -3.2092

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00007905
SCF cycle converged after    3 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1726

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.007014    0.018725    0.009984
----------------------------------------
   Max    0.056309
   Res    0.018391    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.056309    constrained

Stress-tensor-Voigt (kbar):        0.00        0.02       -0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3413
Target enthalpy (eV/cell)    -5649.1726
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.293   0.609   0.422   0.751   0.164   0.527   0.194   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.366   0.760   0.220   0.567   0.195   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.440   0.545   0.455   0.714   0.449   0.476   0.246   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.991   0.433   0.548   0.474   0.692   0.494   0.461   0.249   0.464
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.523   0.490   0.559   0.740   0.587   0.408   0.242   0.360
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.394   0.580   0.377   0.709   0.271   0.558   0.267   0.607
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.511   0.495   0.498   0.702   0.621   0.484   0.254   0.309
              0.066   0.040   0.029   0.048   0.058
  10  3.907   0.370   0.588   0.319   0.625   0.380   0.573   0.331   0.541
              0.049   0.040   0.021   0.028   0.042
  11  3.807   0.303   0.603   0.138   0.706   0.493   0.721   0.257   0.467
              0.032   0.015   0.010   0.024   0.037
  12  3.773   0.281   0.614   0.282   0.701   0.332   0.624   0.237   0.573
              0.048   0.022   0.015   0.018   0.027
  13  3.807   0.301   0.602   0.134   0.695   0.535   0.733   0.251   0.430
              0.028   0.014   0.013   0.027   0.045
  14  3.777   0.275   0.616   0.474   0.662   0.186   0.478   0.275   0.684
              0.034   0.031   0.007   0.013   0.042
  15  3.530  -0.077   0.824   0.379   0.280   0.088   0.507   0.575   0.796
              0.017   0.029   0.033   0.032   0.047
  16  3.945   0.409   0.562   0.455   0.480   0.615   0.479   0.456   0.315
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.302   0.608   0.447   0.246   0.628   0.511   0.632   0.297
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.299   0.612   0.323   0.335   0.616   0.598   0.569   0.300
              0.031   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.357   0.373   0.663   0.574   0.538   0.289
              0.028   0.043   0.024   0.013   0.015
  20  3.812   0.302   0.601   0.474   0.265   0.633   0.488   0.619   0.307
              0.033   0.037   0.024   0.011   0.019
  21  3.890   0.373   0.590   0.270   0.425   0.593   0.609   0.508   0.333
              0.044   0.048   0.044   0.024   0.029
  22  3.940   0.407   0.569   0.456   0.498   0.562   0.477   0.421   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.303   0.615   0.404   0.405   0.439   0.536   0.494   0.456
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.389   0.387   0.526   0.548   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.427   0.412   0.554   0.521   0.499   0.384
              0.035   0.037   0.018   0.011   0.025
  26  3.810   0.303   0.600   0.435   0.468   0.467   0.514   0.453   0.445
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.374   0.589   0.275   0.498   0.522   0.601   0.437   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.157   0.882   0.101   0.220   0.166   0.749   0.628   0.686
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.156   0.882   0.127   0.232   0.131   0.721   0.616   0.725
              0.007   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.842   0.290   0.043   0.037   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.180   0.734   0.354   0.024   0.025   0.044
  39  1.181   0.724   0.363   0.029   0.030   0.036
  40  1.179   0.752   0.339   0.023   0.024   0.040
  41  1.237   0.847   0.287   0.025   0.041   0.036
  42  1.237   0.835   0.297   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.037
  44  1.242   0.856   0.282   0.024   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.034   0.033   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.738   0.338   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.616   0.323   0.737   0.724   0.844   0.363   0.462   0.412   0.626
              0.028   0.016   0.022   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.064   1.239   0.387   1.335   1.668   0.949   0.051   0.040   0.136
              0.088   0.033   0.027   0.049   0.062
  28  6.073   1.250   0.372   1.071   1.404   1.574   0.092   0.050   0.016
              0.049   0.055   0.046   0.035   0.059
  29  6.074   1.250   0.371   0.982   1.369   1.702   0.115   0.038   0.003
              0.049   0.065   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   19.  Mean atomic displacement =    0.0057

                     ====================================
                        Begin CG opt. move =     45
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74627134   10.25557179    8.85568635   1       1  C
    0.63690077    8.86481070    8.98259273   1       2  C
   -0.39421041   11.09778438    8.86550103   1       3  C
   -0.63041162    8.26082463    9.16464623   1       4  C
   -1.69044130   10.48910862    8.85783509   1       5  C
   -1.78517748    9.08307052    9.07273944   1       6  C
   -2.85418863   11.24997016    8.58915731   3       7  N
   -4.10118842   10.95382640    9.17138397   1       8  C
   -3.37279475    8.26697131    9.08004155   4       9  S
   -4.44426848    9.61766981    9.51136940   1      10  C
   -5.06903106   11.96831248    9.37697491   1      11  C
   -6.34970244   11.65575265    9.87617865   1      12  C
   -5.70288139    9.32275442   10.06966780   1      13  C
   -6.67081416   10.33516369   10.23381444   1      14  C
   -2.80082818   12.36830626    7.65310649   1      15  C
   -0.73774283    6.78607912    9.40398904   1      16  C
   -0.22102406    5.85333610    8.47529844   1      17  C
   -1.33202577    6.27876634   10.58977211   1      18  C
   -0.30835768    4.46585254    8.70079870   1      19  C
   -1.41856115    4.90106651   10.82508312   1      20  C
   -0.91689948    3.96991265    9.87726639   1      21  C
   -0.18643942   12.57356627    8.96410748   1      22  C
   -0.86750457   13.33074203    9.94953458   1      23  C
    0.73953106   13.26278107    8.13820093   1      24  C
   -0.65639323   14.71315407   10.09555064   1      25  C
    0.95627948   14.64198862    8.27547438   1      26  C
    0.25535110   15.39309410    9.25357718   1      27  C
    0.59443340   17.13301127    9.32228677   4      28  S
   -1.10703513    2.25172067   10.27609480   4      29  S
   -0.45176533   17.70002760   10.69326422   1      30  C
   -0.40285272    1.41336156    8.82811717   1      31  C
    1.74446824   10.72539840    8.81700219   2      32  H
    1.54371243    8.23422678    9.01222061   2      33  H
   -4.81820429   13.01251254    9.12862423   2      34  H
   -7.09799151   12.46242410    9.98557391   2      35  H
   -5.92847836    8.27693531   10.34168760   2      36  H
   -7.67108526   10.08490801   10.62844365   2      37  H
   -1.90721955   12.25367660    7.00541477   2      38  H
   -2.72938581   13.36704015    8.14496439   2      39  H
   -3.71705359   12.34214589    7.02108917   2      40  H
    0.24346358    6.21927826    7.54110744   2      41  H
   -1.72576760    6.98554074   11.34292738   2      42  H
    0.09590044    3.77422948    7.94222111   2      43  H
   -1.88694129    4.53353460   11.75736454   2      44  H
   -1.57110301   12.81738109   10.63257086   2      45  H
    1.29177607   12.70771343    7.35869642   2      46  H
   -1.20937324   15.25607084   10.88111942   2      47  H
    1.67609846   15.15248113    7.61051613   2      48  H
   -1.53362747   17.54782140   10.48429990   2      49  H
   -0.17747784   17.21188907   11.65419673   2      50  H
   -0.25784840   18.78976268   10.78098599   2      51  H
    0.67879235    1.63831937    8.70084346   2      52  H
   -0.95570735    1.65916137    7.89466832   2      53  H
   -0.51608819    0.32716516    9.03039325   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    46
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   68    1:   35
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     167:  180   51:   60    1:   36
          56       1:    8    1:   36   45:   51
          57     156:  171    1:   30   36:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55819

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1737    -5649.1339    -5649.1339  0.00223 -3.2019
   scf:    2    -5649.1748    -5649.1728    -5649.1728  0.00246 -3.1953
   scf:    3    -5649.1735    -5649.1556    -5649.1556  0.00109 -3.1984
   scf:    4    -5649.1734    -5649.1724    -5649.1724  0.00039 -3.1975
   scf:    5    -5649.1734    -5649.1733    -5649.1733  0.00014 -3.1997
   scf:    6    -5649.1734    -5649.1734    -5649.1734  0.00010 -3.1999
   scf:    7    -5649.1734    -5649.1739    -5649.1739  0.00005 -3.1992

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005025
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1734

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.012034    0.017994    0.012656
----------------------------------------
   Max    0.063201
   Res    0.020955    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.063201    constrained

Stress-tensor-Voigt (kbar):        0.00        0.02       -0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.4427
Target enthalpy (eV/cell)    -5649.1734
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.293   0.609   0.422   0.751   0.163   0.527   0.193   0.709
              0.042   0.032   0.004   0.014   0.038
   2  3.806   0.297   0.606   0.365   0.761   0.221   0.567   0.194   0.666
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.439   0.546   0.455   0.713   0.449   0.477   0.246   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.433   0.548   0.474   0.692   0.494   0.461   0.249   0.464
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.522   0.490   0.559   0.739   0.587   0.408   0.243   0.360
              0.064   0.038   0.014   0.056   0.069
   6  3.943   0.394   0.580   0.378   0.709   0.271   0.558   0.266   0.606
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.511   0.495   0.498   0.701   0.622   0.485   0.254   0.309
              0.066   0.040   0.030   0.048   0.058
  10  3.907   0.369   0.589   0.319   0.624   0.380   0.573   0.332   0.541
              0.049   0.040   0.021   0.028   0.042
  11  3.806   0.301   0.604   0.137   0.706   0.493   0.723   0.257   0.467
              0.032   0.015   0.011   0.024   0.037
  12  3.773   0.281   0.613   0.282   0.701   0.334   0.624   0.237   0.571
              0.048   0.022   0.015   0.018   0.027
  13  3.807   0.300   0.602   0.133   0.695   0.536   0.734   0.252   0.429
              0.028   0.014   0.013   0.027   0.045
  14  3.777   0.276   0.616   0.474   0.661   0.188   0.478   0.275   0.682
              0.034   0.031   0.007   0.013   0.042
  15  3.528  -0.077   0.824   0.379   0.280   0.088   0.507   0.574   0.796
              0.017   0.029   0.033   0.032   0.046
  16  3.945   0.409   0.562   0.455   0.480   0.615   0.478   0.456   0.315
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.301   0.608   0.446   0.247   0.628   0.511   0.631   0.297
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.298   0.612   0.323   0.335   0.616   0.599   0.569   0.301
              0.031   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.357   0.374   0.662   0.574   0.538   0.290
              0.029   0.043   0.024   0.013   0.015
  20  3.812   0.302   0.600   0.474   0.263   0.634   0.489   0.619   0.306
              0.033   0.037   0.024   0.011   0.019
  21  3.890   0.372   0.591   0.270   0.425   0.593   0.610   0.508   0.333
              0.045   0.048   0.044   0.024   0.029
  22  3.940   0.407   0.569   0.456   0.499   0.562   0.477   0.420   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.304   0.615   0.404   0.405   0.440   0.535   0.494   0.455
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.389   0.387   0.526   0.548   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.296   0.603   0.428   0.410   0.556   0.520   0.500   0.383
              0.035   0.037   0.018   0.011   0.025
  26  3.810   0.302   0.600   0.435   0.469   0.466   0.514   0.452   0.447
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.372   0.590   0.275   0.497   0.522   0.602   0.438   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.156   0.882   0.102   0.220   0.167   0.749   0.627   0.685
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.155   0.881   0.127   0.232   0.131   0.720   0.615   0.725
              0.007   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.239   0.842   0.290   0.043   0.038   0.026
  35  1.238   0.862   0.274   0.035   0.035   0.033
  36  1.243   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.180   0.734   0.353   0.024   0.025   0.044
  39  1.181   0.724   0.363   0.029   0.030   0.036
  40  1.178   0.752   0.339   0.023   0.024   0.040
  41  1.237   0.847   0.288   0.025   0.041   0.036
  42  1.237   0.836   0.297   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.037
  44  1.241   0.857   0.282   0.024   0.042   0.037
  45  1.229   0.827   0.299   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.349   0.034   0.033   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.617   0.325   0.736   0.726   0.845   0.364   0.460   0.411   0.626
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.065   1.239   0.387   1.335   1.669   0.950   0.050   0.040   0.136
              0.088   0.033   0.027   0.049   0.062
  28  6.073   1.250   0.372   1.072   1.405   1.574   0.092   0.050   0.016
              0.050   0.055   0.046   0.035   0.059
  29  6.074   1.250   0.371   0.982   1.368   1.702   0.115   0.038   0.003
              0.049   0.065   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     46
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74642532   10.25538123    8.85531166   1       1  C
    0.63697321    8.86479963    8.98207589   1       2  C
   -0.39393190   11.09769236    8.86557292   1       3  C
   -0.63023984    8.26090348    9.16470854   1       4  C
   -1.69038720   10.48908834    8.85828893   1       5  C
   -1.78516964    9.08295707    9.07315846   1       6  C
   -2.85404565   11.24984936    8.58932159   3       7  N
   -4.10112750   10.95390198    9.17178080   1       8  C
   -3.37267462    8.26695663    9.08066882   4       9  S
   -4.44423588    9.61763808    9.51182191   1      10  C
   -5.06915990   11.96826514    9.37694115   1      11  C
   -6.34988687   11.65586128    9.87591300   1      12  C
   -5.70311170    9.32284420   10.06983958   1      13  C
   -6.67099221   10.33512484   10.23353604   1      14  C
   -2.80071498   12.36810878    7.65376184   1      15  C
   -0.73745078    6.78620921    9.40397968   1      16  C
   -0.22095047    5.85342293    8.47533750   1      17  C
   -1.33187317    6.27899178   10.58976178   1      18  C
   -0.30837120    4.46592090    8.70075629   1      19  C
   -1.41852630    4.90115236   10.82518860   1      20  C
   -0.91676634    3.97017184    9.87732601   1      21  C
   -0.18630276   12.57353216    8.96413827   1      22  C
   -0.86738658   13.33047944    9.94957342   1      23  C
    0.73962633   13.26266183    8.13828973   1      24  C
   -0.65647772   14.71293021   10.09567347   1      25  C
    0.95627881   14.64183637    8.27543011   1      26  C
    0.25527419   15.39293367    9.25357875   1      27  C
    0.59416870   17.13302733    9.32219088   4      28  S
   -1.10714109    2.25181483   10.27603511   4      29  S
   -0.45179629   17.69981902   10.69313586   1      30  C
   -0.40298833    1.41351979    8.82821783   1      31  C
    1.74473437   10.72532396    8.81632671   2      32  H
    1.54381851    8.23437198    9.01143737   2      33  H
   -4.81845547   13.01284431    9.12852042   2      34  H
   -7.09822400   12.46226792    9.98493454   2      35  H
   -5.92885130    8.27685951   10.34191715   2      36  H
   -7.67130617   10.08490645   10.62769973   2      37  H
   -1.90696753   12.25409340    7.00625224   2      38  H
   -2.72956132   13.36689188    8.14546363   2      39  H
   -3.71657075   12.34209135    7.02137476   2      40  H
    0.24353481    6.21925658    7.54098831   2      41  H
   -1.72547344    6.98571718   11.34299410   2      42  H
    0.09568494    3.77423355    7.94207890   2      43  H
   -1.88727182    4.53371823   11.75722141   2      44  H
   -1.57088410   12.81717046   10.63243271   2      45  H
    1.29187412   12.70755714    7.35871176   2      46  H
   -1.20970729   15.25597225   10.88083358   2      47  H
    1.67599368   15.15241134    7.61020511   2      48  H
   -1.53363716   17.54769149   10.48445159   2      49  H
   -0.17756891   17.21162079   11.65398470   2      50  H
   -0.25774269   18.78951144   10.78087031   2      51  H
    0.67859287    1.63854429    8.70077926   2      52  H
   -0.95573502    1.65929105    7.89475214   2      53  H
   -0.51617156    0.32734136    9.03050372   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    47
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  152   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     153:  165   50:   58   39:   42
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     156:  168   39:   47   43:   46
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     157:  168   41:   49   39:   42
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     169:  174   30:   47   43:   46
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     169:  174   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     175:  180   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   68    1:   35
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     167:  180   51:   60    1:   36
          56       1:    8    1:   36   45:   51
          57     156:  171    1:   30   36:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55818

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1734    -5649.1786    -5649.1786  0.00029 -3.1997
   scf:    2    -5649.1734    -5649.1734    -5649.1734  0.00022 -3.2024
   scf:    3    -5649.1734    -5649.1749    -5649.1749  0.00014 -3.2014
   scf:    4    -5649.1734    -5649.1734    -5649.1734  0.00004 -3.2002

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00004215
SCF cycle converged after    4 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1734

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.011639    0.017435    0.011677
----------------------------------------
   Max    0.048667
   Res    0.017889    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.048667    constrained

Stress-tensor-Voigt (kbar):        0.00        0.02       -0.00       -0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.4333
Target enthalpy (eV/cell)    -5649.1734
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.293   0.609   0.422   0.751   0.163   0.527   0.193   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.365   0.761   0.221   0.567   0.195   0.666
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.439   0.546   0.455   0.713   0.449   0.477   0.246   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.991   0.433   0.548   0.474   0.692   0.494   0.461   0.249   0.464
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.522   0.490   0.559   0.740   0.587   0.408   0.243   0.360
              0.064   0.038   0.014   0.056   0.069
   6  3.943   0.394   0.580   0.378   0.709   0.271   0.558   0.266   0.606
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.511   0.495   0.498   0.701   0.622   0.485   0.254   0.309
              0.066   0.040   0.030   0.048   0.058
  10  3.907   0.369   0.589   0.319   0.624   0.380   0.573   0.332   0.541
              0.049   0.040   0.021   0.028   0.042
  11  3.806   0.301   0.604   0.138   0.706   0.493   0.723   0.257   0.467
              0.032   0.015   0.011   0.024   0.037
  12  3.773   0.281   0.613   0.282   0.701   0.334   0.624   0.237   0.572
              0.048   0.022   0.015   0.018   0.027
  13  3.807   0.300   0.602   0.133   0.695   0.536   0.734   0.252   0.429
              0.028   0.014   0.013   0.027   0.045
  14  3.777   0.276   0.616   0.474   0.661   0.188   0.478   0.275   0.682
              0.034   0.031   0.007   0.013   0.042
  15  3.528  -0.077   0.824   0.379   0.280   0.088   0.507   0.574   0.796
              0.017   0.029   0.033   0.032   0.046
  16  3.945   0.409   0.562   0.455   0.480   0.615   0.478   0.456   0.315
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.302   0.608   0.446   0.247   0.628   0.511   0.631   0.297
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.298   0.612   0.323   0.335   0.616   0.598   0.569   0.301
              0.031   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.357   0.374   0.662   0.574   0.538   0.290
              0.029   0.043   0.024   0.013   0.015
  20  3.812   0.302   0.600   0.474   0.264   0.634   0.489   0.619   0.306
              0.033   0.037   0.024   0.011   0.019
  21  3.890   0.373   0.591   0.270   0.425   0.593   0.610   0.508   0.333
              0.045   0.048   0.044   0.024   0.029
  22  3.940   0.407   0.569   0.456   0.499   0.562   0.477   0.420   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.304   0.615   0.404   0.405   0.440   0.535   0.494   0.455
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.389   0.387   0.526   0.548   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.296   0.603   0.428   0.410   0.556   0.520   0.500   0.383
              0.035   0.037   0.018   0.011   0.025
  26  3.810   0.302   0.600   0.435   0.468   0.466   0.514   0.452   0.446
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.373   0.590   0.275   0.497   0.522   0.602   0.437   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.156   0.882   0.102   0.220   0.167   0.749   0.628   0.685
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.155   0.881   0.127   0.232   0.131   0.720   0.615   0.725
              0.007   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.842   0.290   0.043   0.038   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.180   0.734   0.353   0.024   0.025   0.044
  39  1.181   0.724   0.363   0.029   0.030   0.036
  40  1.178   0.752   0.339   0.023   0.024   0.040
  41  1.237   0.847   0.287   0.025   0.041   0.036
  42  1.237   0.835   0.297   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.037
  44  1.241   0.857   0.282   0.024   0.042   0.037
  45  1.229   0.827   0.299   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.349   0.034   0.033   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.738   0.338   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.617   0.325   0.737   0.726   0.845   0.364   0.460   0.411   0.626
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.065   1.239   0.387   1.335   1.669   0.950   0.050   0.040   0.136
              0.088   0.033   0.027   0.049   0.062
  28  6.073   1.250   0.372   1.072   1.404   1.574   0.092   0.050   0.016
              0.050   0.055   0.046   0.035   0.059
  29  6.074   1.251   0.371   0.982   1.368   1.702   0.115   0.038   0.003
              0.049   0.065   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   20.  Mean atomic displacement =    0.0050

                     ====================================
                        Begin CG opt. move =     47
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74545494   10.25545179    8.85803140   1       1  C
    0.63736941    8.86552456    8.98540726   1       2  C
   -0.39488827   11.09792174    8.86508704   1       3  C
   -0.63190572    8.26123212    9.16467251   1       4  C
   -1.69143586   10.48870605    8.85579491   1       5  C
   -1.78544868    9.08292530    9.07077071   1       6  C
   -2.85361003   11.25048751    8.58718883   3       7  N
   -4.10145535   10.95427782    9.16894739   1       8  C
   -3.37321155    8.26773305    9.07700256   4       9  S
   -4.44390146    9.61708172    9.50875617   1      10  C
   -5.06863892   11.96705089    9.37766041   1      11  C
   -6.34894857   11.65670077    9.87761085   1      12  C
   -5.70167706    9.32306494   10.06914435   1      13  C
   -6.66901356   10.33503768   10.23496132   1      14  C
   -2.80139569   12.36871839    7.65003124   1      15  C
   -0.73874198    6.78571099    9.40370722   1      16  C
   -0.22211503    5.85328713    8.47568516   1      17  C
   -1.33320063    6.27892327   10.58908304   1      18  C
   -0.30780007    4.46564525    8.70036572   1      19  C
   -1.41953567    4.90016947   10.82541329   1      20  C
   -0.91701180    3.96949077    9.87626675   1      21  C
   -0.18757159   12.57414976    8.96458590   1      22  C
   -0.86836260   13.33141082    9.94944121   1      23  C
    0.73861724   13.26321922    8.13867307   1      24  C
   -0.65746825   14.71385002   10.09595822   1      25  C
    0.95655546   14.64219382    8.27533855   1      26  C
    0.25546513   15.39362851    9.25380642   1      27  C
    0.59576085   17.13264096    9.32328440   4      28  S
   -1.10619442    2.25113331   10.27576930   4      29  S
   -0.45153134   17.70106127   10.69379263   1      30  C
   -0.40214319    1.41237524    8.82774850   1      31  C
    1.74410258   10.72587892    8.82101316   2      32  H
    1.54301995    8.23358760    9.01661804   2      33  H
   -4.81757125   13.01179922    9.12911575   2      34  H
   -7.09608004   12.46248872    9.98961983   2      35  H
   -5.92772410    8.27589764   10.34046024   2      36  H
   -7.66978125   10.08498721   10.63281947   2      37  H
   -1.90925073   12.25170174    7.00043637   2      38  H
   -2.72841536   13.36812750    8.14193514   2      39  H
   -3.71937194   12.34284740    7.01893224   2      40  H
    0.24290176    6.21975781    7.54157826   2      41  H
   -1.72767635    6.98453111   11.34207171   2      42  H
    0.09722600    3.77449101    7.94288070   2      43  H
   -1.88488238    4.53251102   11.75805720   2      44  H
   -1.57220810   12.81879836   10.63258263   2      45  H
    1.29127366   12.70796477    7.35768610   2      46  H
   -1.20773869   15.25620911   10.88283905   2      47  H
    1.67723426   15.15302640    7.61146733   2      48  H
   -1.53293648   17.54866019   10.48324976   2      49  H
   -0.17681782   17.21364714   11.65499127   2      50  H
   -0.25853886   18.79122504   10.78178816   2      51  H
    0.67946519    1.63711248    8.70149006   2      52  H
   -0.95548942    1.65857439    7.89497578   2      53  H
   -0.51559383    0.32635134    9.02977925   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    48
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   68    1:   35
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     167:  180   51:   60    1:   36
          56       1:    8    1:   36   45:   51
          57     156:  171    1:   30   36:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55808

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1745    -5649.1546    -5649.1546  0.00170 -3.1976
   scf:    2    -5649.1752    -5649.1740    -5649.1740  0.00285 -3.1974
   scf:    3    -5649.1744    -5649.1649    -5649.1649  0.00097 -3.1972
   scf:    4    -5649.1744    -5649.1736    -5649.1736  0.00030 -3.1951
   scf:    5    -5649.1744    -5649.1743    -5649.1743  0.00010 -3.1968

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009928
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1744

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.006928    0.017354    0.013992
----------------------------------------
   Max    0.064970
   Res    0.018860    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.064970    constrained

Stress-tensor-Voigt (kbar):        0.00        0.02        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.4894
Target enthalpy (eV/cell)    -5649.1744
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.293   0.609   0.422   0.751   0.163   0.527   0.194   0.708
              0.042   0.032   0.004   0.014   0.038
   2  3.806   0.297   0.607   0.365   0.761   0.222   0.568   0.194   0.666
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.439   0.546   0.455   0.714   0.449   0.476   0.246   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.433   0.547   0.474   0.692   0.494   0.461   0.249   0.464
              0.054   0.028   0.009   0.038   0.048
   5  4.150   0.523   0.490   0.559   0.739   0.587   0.408   0.243   0.360
              0.064   0.038   0.014   0.056   0.069
   6  3.943   0.393   0.580   0.377   0.709   0.271   0.559   0.267   0.607
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.510   0.495   0.498   0.701   0.622   0.485   0.254   0.309
              0.066   0.040   0.030   0.048   0.058
  10  3.906   0.369   0.589   0.318   0.623   0.380   0.574   0.332   0.541
              0.049   0.041   0.021   0.028   0.042
  11  3.806   0.301   0.604   0.138   0.705   0.493   0.723   0.258   0.467
              0.032   0.015   0.011   0.024   0.037
  12  3.773   0.281   0.614   0.282   0.701   0.334   0.624   0.237   0.571
              0.048   0.022   0.015   0.018   0.027
  13  3.808   0.301   0.602   0.134   0.695   0.536   0.733   0.252   0.429
              0.028   0.014   0.013   0.027   0.045
  14  3.777   0.277   0.615   0.474   0.660   0.190   0.478   0.276   0.680
              0.034   0.031   0.007   0.013   0.042
  15  3.528  -0.076   0.823   0.379   0.280   0.089   0.507   0.574   0.795
              0.017   0.029   0.033   0.032   0.046
  16  3.945   0.409   0.562   0.455   0.480   0.614   0.478   0.456   0.315
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.302   0.608   0.446   0.247   0.627   0.511   0.631   0.298
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.298   0.612   0.324   0.335   0.616   0.598   0.569   0.301
              0.031   0.044   0.025   0.015   0.017
  19  3.815   0.289   0.606   0.357   0.374   0.662   0.575   0.538   0.290
              0.029   0.043   0.024   0.013   0.015
  20  3.812   0.302   0.601   0.474   0.262   0.636   0.489   0.620   0.304
              0.033   0.037   0.024   0.011   0.019
  21  3.890   0.373   0.590   0.270   0.425   0.593   0.609   0.507   0.333
              0.045   0.048   0.044   0.024   0.029
  22  3.940   0.407   0.569   0.456   0.499   0.562   0.477   0.420   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.304   0.615   0.405   0.405   0.439   0.535   0.494   0.456
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.310   0.603   0.389   0.387   0.526   0.547   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.428   0.409   0.557   0.520   0.501   0.382
              0.035   0.037   0.018   0.011   0.025
  26  3.810   0.302   0.600   0.435   0.469   0.465   0.514   0.451   0.447
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.373   0.590   0.275   0.497   0.521   0.602   0.437   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.156   0.882   0.102   0.220   0.168   0.748   0.627   0.684
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.156   0.881   0.127   0.233   0.130   0.720   0.615   0.726
              0.007   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.842   0.290   0.043   0.038   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.239   0.863   0.273   0.022   0.039   0.043
  38  1.180   0.734   0.353   0.024   0.025   0.044
  39  1.181   0.724   0.362   0.029   0.030   0.036
  40  1.178   0.753   0.339   0.023   0.024   0.040
  41  1.237   0.847   0.287   0.025   0.041   0.036
  42  1.237   0.836   0.297   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.037
  44  1.242   0.856   0.282   0.024   0.042   0.037
  45  1.229   0.827   0.299   0.028   0.036   0.040
  46  1.230   0.832   0.297   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.349   0.034   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.738   0.338   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.618   0.325   0.736   0.726   0.846   0.364   0.460   0.410   0.626
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.065   1.238   0.387   1.335   1.668   0.950   0.050   0.040   0.136
              0.088   0.033   0.028   0.049   0.062
  28  6.073   1.250   0.372   1.072   1.405   1.573   0.092   0.050   0.016
              0.050   0.055   0.046   0.035   0.059
  29  6.074   1.251   0.371   0.982   1.368   1.702   0.114   0.038   0.003
              0.049   0.065   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     48
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74390234   10.25556468    8.86238297   1       1  C
    0.63800332    8.86668444    8.99073744   1       2  C
   -0.39641846   11.09828875    8.86430962   1       3  C
   -0.63457112    8.26175794    9.16461485   1       4  C
   -1.69311371   10.48809437    8.85180448   1       5  C
   -1.78589513    9.08287447    9.06695031   1       6  C
   -2.85291304   11.25150855    8.58377643   3       7  N
   -4.10197990   10.95487917    9.16441394   1       8  C
   -3.37407063    8.26897533    9.07113655   4       9  S
   -4.44336640    9.61619154    9.50385098   1      10  C
   -5.06780536   11.96510810    9.37881124   1      11  C
   -6.34744730   11.65804395    9.88032741   1      12  C
   -5.69938163    9.32341812   10.06803198   1      13  C
   -6.66584772   10.33489824   10.23724179   1      14  C
   -2.80248483   12.36969376    7.64406229   1      15  C
   -0.74080789    6.78491382    9.40327129   1      16  C
   -0.22397833    5.85306985    8.47624142   1      17  C
   -1.33532456    6.27881365   10.58799704   1      18  C
   -0.30688626    4.46520422    8.69974081   1      19  C
   -1.42115067    4.89859684   10.82577280   1      20  C
   -0.91740455    3.96840106    9.87457192   1      21  C
   -0.18960173   12.57513791    8.96530212   1      22  C
   -0.86992423   13.33290103    9.94922967   1      23  C
    0.73700268   13.26411105    8.13928642   1      24  C
   -0.65905310   14.71532171   10.09641382   1      25  C
    0.95699809   14.64276574    8.27519205   1      26  C
    0.25577063   15.39474026    9.25417070   1      27  C
    0.59830828   17.13202277    9.32503402   4      28  S
   -1.10467974    2.25004287   10.27534400   4      29  S
   -0.45110742   17.70304888   10.69484347   1      30  C
   -0.40079096    1.41054398    8.82699757   1      31  C
    1.74309171   10.72676685    8.82851149   2      32  H
    1.54174226    8.23233260    9.02490712   2      33  H
   -4.81615650   13.01012707    9.13006826   2      34  H
   -7.09264971   12.46284201    9.99711629   2      35  H
   -5.92592056    8.27435865   10.33812917   2      36  H
   -7.66734138   10.08511642   10.64101106   2      37  H
   -1.91290385   12.24787507    6.99113098   2      38  H
   -2.72658182   13.37010448    8.13628954   2      39  H
   -3.72385384   12.34405709    7.01502421   2      40  H
    0.24188890    6.22055979    7.54252219   2      41  H
   -1.73120100    6.98263341   11.34059588   2      42  H
    0.09969169    3.77490295    7.94416357   2      43  H
   -1.88105928    4.53057947   11.75939447   2      44  H
   -1.57432652   12.82140300   10.63282250   2      45  H
    1.29031293   12.70861698    7.35604503   2      46  H
   -1.20458893   15.25658811   10.88604779   2      47  H
    1.67921919   15.15401049    7.61348689   2      48  H
   -1.53181538   17.55021012   10.48132684   2      49  H
   -0.17561606   17.21688929   11.65660179   2      50  H
   -0.25981272   18.79396679   10.78325672   2      51  H
    0.68086091    1.63482157    8.70262733   2      52  H
   -0.95509645    1.65742775    7.89533360   2      53  H
   -0.51466947    0.32476731    9.02862012   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    49
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     156:  171    1:   30   36:   44
          56       1:    8    1:   36   45:   51
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55772

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1736    -5649.1413    -5649.1413  0.00280 -3.1900
   scf:    2    -5649.1755    -5649.1721    -5649.1721  0.00483 -3.1985
   scf:    3    -5649.1732    -5649.1570    -5649.1570  0.00161 -3.1931
   scf:    4    -5649.1731    -5649.1714    -5649.1714  0.00056 -3.1878
   scf:    5    -5649.1731    -5649.1724    -5649.1724  0.00024 -3.1902
   scf:    6    -5649.1731    -5649.1730    -5649.1730  0.00014 -3.1912
   scf:    7    -5649.1731    -5649.1727    -5649.1727  0.00018 -3.1909
   scf:    8    -5649.1731    -5649.1724    -5649.1724  0.00016 -3.1907
   scf:    9    -5649.1731    -5649.1724    -5649.1724  0.00013 -3.1906
   scf:   10    -5649.1731    -5649.1731    -5649.1731  0.00006 -3.1904

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005832
SCF cycle converged after   10 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1731

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.013008    0.020561    0.015629
----------------------------------------
   Max    0.201239
   Res    0.052691    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.201239    constrained

Stress-tensor-Voigt (kbar):        0.01        0.02        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.5891
Target enthalpy (eV/cell)    -5649.1731
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.422   0.750   0.164   0.527   0.194   0.708
              0.042   0.032   0.004   0.014   0.038
   2  3.805   0.297   0.606   0.364   0.762   0.223   0.569   0.194   0.664
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.440   0.545   0.455   0.714   0.450   0.476   0.245   0.493
              0.049   0.030   0.007   0.034   0.047
   4  3.990   0.434   0.547   0.474   0.692   0.494   0.461   0.248   0.464
              0.054   0.028   0.009   0.038   0.048
   5  4.150   0.523   0.490   0.560   0.739   0.588   0.407   0.243   0.360
              0.064   0.038   0.014   0.056   0.069
   6  3.943   0.392   0.580   0.377   0.707   0.271   0.559   0.268   0.607
              0.049   0.036   0.006   0.041   0.049
   8  4.115   0.510   0.495   0.498   0.701   0.622   0.485   0.255   0.309
              0.066   0.040   0.030   0.048   0.058
  10  3.906   0.368   0.589   0.317   0.622   0.379   0.575   0.333   0.542
              0.049   0.041   0.022   0.028   0.042
  11  3.806   0.301   0.604   0.138   0.704   0.492   0.723   0.259   0.468
              0.032   0.015   0.011   0.024   0.037
  12  3.773   0.280   0.614   0.281   0.700   0.334   0.625   0.238   0.571
              0.048   0.022   0.015   0.018   0.027
  13  3.808   0.302   0.601   0.134   0.695   0.537   0.733   0.252   0.429
              0.028   0.014   0.013   0.027   0.045
  14  3.778   0.279   0.614   0.475   0.658   0.193   0.477   0.277   0.677
              0.034   0.031   0.007   0.013   0.042
  15  3.527  -0.074   0.823   0.379   0.280   0.090   0.506   0.573   0.793
              0.017   0.029   0.033   0.032   0.046
  16  3.945   0.408   0.562   0.455   0.480   0.614   0.478   0.456   0.316
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.301   0.608   0.446   0.247   0.627   0.511   0.631   0.298
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.298   0.612   0.324   0.335   0.615   0.597   0.569   0.301
              0.031   0.044   0.025   0.015   0.017
  19  3.815   0.288   0.606   0.356   0.375   0.661   0.575   0.538   0.292
              0.029   0.043   0.024   0.013   0.016
  20  3.811   0.302   0.601   0.473   0.260   0.639   0.488   0.622   0.302
              0.033   0.037   0.024   0.011   0.019
  21  3.890   0.374   0.590   0.270   0.425   0.593   0.609   0.507   0.332
              0.045   0.048   0.044   0.024   0.029
  22  3.941   0.407   0.569   0.456   0.500   0.562   0.477   0.420   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.304   0.615   0.405   0.404   0.439   0.535   0.494   0.456
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.312   0.602   0.390   0.387   0.527   0.546   0.508   0.397
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.428   0.406   0.560   0.520   0.503   0.380
              0.034   0.037   0.018   0.011   0.025
  26  3.810   0.302   0.600   0.435   0.471   0.464   0.514   0.450   0.448
              0.035   0.036   0.020   0.012   0.022
  27  3.892   0.373   0.590   0.275   0.497   0.521   0.603   0.437   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.155   0.881   0.103   0.220   0.169   0.748   0.627   0.683
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.156   0.882   0.127   0.234   0.130   0.720   0.614   0.726
              0.007   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.842   0.290   0.043   0.037   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.239   0.863   0.272   0.022   0.038   0.043
  38  1.180   0.735   0.353   0.024   0.025   0.044
  39  1.181   0.725   0.362   0.029   0.030   0.036
  40  1.178   0.753   0.338   0.023   0.024   0.040
  41  1.237   0.847   0.287   0.025   0.041   0.036
  42  1.238   0.836   0.297   0.033   0.035   0.037
  43  1.245   0.845   0.289   0.037   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.229   0.827   0.299   0.028   0.036   0.040
  46  1.230   0.832   0.296   0.029   0.037   0.035
  47  1.243   0.840   0.291   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.349   0.034   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.618   0.326   0.736   0.726   0.846   0.364   0.460   0.410   0.625
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.065   1.237   0.387   1.336   1.668   0.949   0.050   0.040   0.136
              0.088   0.033   0.028   0.049   0.062
  28  6.073   1.250   0.372   1.072   1.405   1.572   0.092   0.050   0.016
              0.050   0.055   0.046   0.035   0.059
  29  6.074   1.251   0.371   0.982   1.368   1.703   0.114   0.038   0.003
              0.049   0.065   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     49
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74527203   10.25546509    8.85854405   1       1  C
    0.63744409    8.86566120    8.98603520   1       2  C
   -0.39506854   11.09796498    8.86499545   1       3  C
   -0.63221972    8.26129406    9.16466572   1       4  C
   -1.69163352   10.48863399    8.85532480   1       5  C
   -1.78550127    9.08291931    9.07032064   1       6  C
   -2.85352792   11.25060780    8.58678682   3       7  N
   -4.10151715   10.95434866    9.16841332   1       8  C
   -3.37331276    8.26787940    9.07631150   4       9  S
   -4.44383843    9.61697685    9.50817830   1      10  C
   -5.06854072   11.96682201    9.37779599   1      11  C
   -6.34877171   11.65685901    9.87793088   1      12  C
   -5.70140664    9.32310654   10.06901330   1      13  C
   -6.66864060   10.33502126   10.23522998   1      14  C
   -2.80152400   12.36883329    7.64932805   1      15  C
   -0.73898536    6.78561707    9.40365586   1      16  C
   -0.22233454    5.85326153    8.47575069   1      17  C
   -1.33345084    6.27891035   10.58895510   1      18  C
   -0.30769241    4.46559330    8.70029210   1      19  C
   -1.41972593    4.89998420   10.82545565   1      20  C
   -0.91705807    3.96936240    9.87606708   1      21  C
   -0.18781076   12.57426617    8.96467028   1      22  C
   -0.86854657   13.33158638    9.94941629   1      23  C
    0.73842703   13.26332429    8.13874533   1      24  C
   -0.65765496   14.71402339   10.09601189   1      25  C
    0.95660761   14.64226120    8.27532129   1      26  C
    0.25550112   15.39375948    9.25384934   1      27  C
    0.59606095   17.13256814    9.32349052   4      28  S
   -1.10601598    2.25100484   10.27571919   4      29  S
   -0.45148140   17.70129543   10.69391643   1      30  C
   -0.40198388    1.41215951    8.82766003   1      31  C
    1.74398349   10.72598352    8.82189653   2      32  H
    1.54286943    8.23343975    9.01759456   2      33  H
   -4.81740459   13.01160223    9.12922796   2      34  H
   -7.09567592   12.46253034    9.99050297   2      35  H
   -5.92751162    8.27571634   10.34018562   2      36  H
   -7.66949382   10.08500243   10.63378450   2      37  H
   -1.90968109   12.25125092    6.99934012   2      38  H
   -2.72819935   13.36836040    8.14127004   2      39  H
   -3.71989994   12.34298991    7.01847185   2      40  H
    0.24278244    6.21985229    7.54168946   2      41  H
   -1.72809158    6.98430755   11.34189784   2      42  H
    0.09751648    3.77453954    7.94303183   2      43  H
   -1.88443199    4.53228346   11.75821474   2      44  H
   -1.57245767   12.81910520   10.63261089   2      45  H
    1.29116048   12.70804161    7.35749277   2      46  H
   -1.20736762   15.25625376   10.88321706   2      47  H
    1.67746810   15.15314233    7.61170525   2      48  H
   -1.53280440   17.54884278   10.48302323   2      49  H
   -0.17667624   17.21402909   11.65518100   2      50  H
   -0.25868893   18.79154804   10.78196117   2      51  H
    0.67962962    1.63684259    8.70162404   2      52  H
   -0.95544312    1.65843931    7.89501794   2      53  H
   -0.51548494    0.32616473    9.02964270   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    50
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39     151:  166   51:   60    1:   36
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47       1:    9   51:   68    1:   35
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     167:  180   51:   60    1:   36
          56       1:    8    1:   36   45:   51
          57     156:  171    1:   30   36:   44
          58     151:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55804

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1748    -5649.2014    -5649.2014  0.00247 -3.1954
   scf:    2    -5649.1762    -5649.1737    -5649.1737  0.00418 -3.1909
   scf:    3    -5649.1745    -5649.1875    -5649.1875  0.00141 -3.1938
   scf:    4    -5649.1744    -5649.1754    -5649.1754  0.00047 -3.1982
   scf:    5    -5649.1744    -5649.1745    -5649.1745  0.00019 -3.1959
   scf:    6    -5649.1744    -5649.1742    -5649.1742  0.00011 -3.1950
   scf:    7    -5649.1744    -5649.1739    -5649.1739  0.00010 -3.1952

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009790
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1744

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.010601    0.016045    0.013101
----------------------------------------
   Max    0.080659
   Res    0.021989    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.080659    constrained

Stress-tensor-Voigt (kbar):        0.00        0.02        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.5171
Target enthalpy (eV/cell)    -5649.1744
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.293   0.609   0.422   0.751   0.163   0.527   0.194   0.708
              0.042   0.032   0.004   0.014   0.038
   2  3.806   0.297   0.606   0.365   0.761   0.222   0.568   0.194   0.665
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.439   0.546   0.455   0.714   0.449   0.476   0.246   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.434   0.547   0.474   0.692   0.494   0.461   0.249   0.464
              0.054   0.028   0.009   0.038   0.048
   5  4.150   0.523   0.490   0.560   0.739   0.587   0.407   0.243   0.360
              0.064   0.038   0.014   0.056   0.069
   6  3.943   0.393   0.580   0.377   0.708   0.271   0.559   0.267   0.607
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.510   0.495   0.498   0.701   0.622   0.485   0.254   0.309
              0.066   0.040   0.030   0.048   0.058
  10  3.907   0.369   0.589   0.318   0.623   0.380   0.574   0.332   0.541
              0.049   0.041   0.021   0.028   0.042
  11  3.806   0.301   0.604   0.138   0.705   0.493   0.723   0.258   0.467
              0.032   0.015   0.011   0.024   0.037
  12  3.773   0.281   0.614   0.282   0.701   0.334   0.624   0.237   0.571
              0.048   0.022   0.015   0.018   0.027
  13  3.808   0.301   0.602   0.134   0.695   0.536   0.733   0.252   0.429
              0.028   0.014   0.013   0.027   0.045
  14  3.777   0.278   0.615   0.475   0.660   0.190   0.478   0.276   0.680
              0.034   0.031   0.007   0.013   0.042
  15  3.527  -0.076   0.823   0.379   0.280   0.089   0.507   0.574   0.795
              0.017   0.029   0.033   0.032   0.046
  16  3.945   0.409   0.562   0.455   0.480   0.614   0.478   0.456   0.315
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.301   0.608   0.446   0.247   0.627   0.511   0.631   0.298
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.298   0.612   0.324   0.335   0.616   0.598   0.569   0.301
              0.031   0.044   0.025   0.015   0.017
  19  3.815   0.289   0.606   0.357   0.374   0.662   0.575   0.538   0.291
              0.029   0.043   0.024   0.013   0.015
  20  3.812   0.302   0.601   0.474   0.262   0.636   0.488   0.621   0.304
              0.033   0.037   0.024   0.011   0.019
  21  3.890   0.373   0.590   0.270   0.425   0.593   0.609   0.507   0.333
              0.045   0.048   0.044   0.024   0.029
  22  3.941   0.407   0.569   0.456   0.499   0.562   0.477   0.420   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.304   0.615   0.405   0.405   0.439   0.535   0.494   0.456
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.310   0.603   0.389   0.387   0.526   0.547   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.428   0.409   0.557   0.520   0.501   0.382
              0.035   0.037   0.018   0.011   0.025
  26  3.810   0.302   0.600   0.435   0.470   0.465   0.514   0.451   0.447
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.373   0.590   0.275   0.497   0.521   0.602   0.437   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.155   0.881   0.102   0.220   0.168   0.748   0.627   0.684
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.156   0.882   0.127   0.233   0.130   0.720   0.614   0.726
              0.007   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.842   0.290   0.043   0.038   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.239   0.863   0.273   0.022   0.039   0.043
  38  1.180   0.734   0.353   0.024   0.025   0.044
  39  1.181   0.724   0.362   0.029   0.030   0.036
  40  1.178   0.753   0.339   0.023   0.024   0.040
  41  1.237   0.847   0.287   0.025   0.041   0.036
  42  1.238   0.836   0.297   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.037
  44  1.242   0.857   0.282   0.024   0.042   0.037
  45  1.229   0.827   0.299   0.028   0.036   0.040
  46  1.230   0.832   0.297   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.349   0.034   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.738   0.338   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.618   0.325   0.736   0.726   0.846   0.364   0.460   0.410   0.625
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.065   1.238   0.387   1.335   1.668   0.950   0.050   0.040   0.136
              0.088   0.033   0.028   0.049   0.062
  28  6.073   1.250   0.372   1.072   1.405   1.573   0.092   0.050   0.016
              0.050   0.055   0.046   0.035   0.059
  29  6.074   1.251   0.371   0.982   1.368   1.702   0.114   0.038   0.003
              0.049   0.065   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   21.  Mean atomic displacement =    0.0059

                     ====================================
                        Begin CG opt. move =     50
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74507239   10.25561349    8.86189952   1       1  C
    0.63645142    8.86558390    8.99008954   1       2  C
   -0.39603654   11.09781128    8.86462693   1       3  C
   -0.63223945    8.26182646    9.16478629   1       4  C
   -1.69213175   10.48877964    8.85273763   1       5  C
   -1.78702486    9.08238899    9.06772641   1       6  C
   -2.85350870   11.25177460    8.58306592   3       7  N
   -4.10098652   10.95362700    9.16523546   1       8  C
   -3.37354233    8.26852148    9.07202846   4       9  S
   -4.44306206    9.61705522    9.50439401   1      10  C
   -5.06817301   11.96631439    9.37837778   1      11  C
   -6.34753867   11.65698608    9.88038721   1      12  C
   -5.70010231    9.32260411   10.06861344   1      13  C
   -6.66742671   10.33526390   10.23726652   1      14  C
   -2.80258047   12.36887924    7.64538871   1      15  C
   -0.74039434    6.78630966    9.40317587   1      16  C
   -0.22357331    5.85332691    8.47571661   1      17  C
   -1.33550345    6.27799829   10.58809515   1      18  C
   -0.30724724    4.46577454    8.70005041   1      19  C
   -1.42042051    4.89941729   10.82458280   1      20  C
   -0.91719518    3.96966784    9.87534606   1      21  C
   -0.18926089   12.57497198    8.96498120   1      22  C
   -0.87026761   13.33226402    9.94980784   1      23  C
    0.73765906   13.26326171    8.13889510   1      24  C
   -0.65879973   14.71469264   10.09627391   1      25  C
    0.95663271   14.64249756    8.27561795   1      26  C
    0.25511897   15.39361424    9.25455797   1      27  C
    0.59778475   17.13266183    9.32543073   4      28  S
   -1.10468501    2.25005207   10.27483375   4      29  S
   -0.45077009   17.70274993   10.69429230   1      30  C
   -0.40112650    1.41088329    8.82757495   1      31  C
    1.74367274   10.72661024    8.82769449   2      32  H
    1.54196719    8.23281692    9.02385692   2      33  H
   -4.81691801   13.01103741    9.12997715   2      34  H
   -7.09317719   12.46290408    9.99645632   2      35  H
   -5.92690127    8.27442314   10.33835809   2      36  H
   -7.66622005   10.08537607   10.63946197   2      37  H
   -1.91294630   12.24888424    6.99229328   2      38  H
   -2.72681357   13.36941316    8.13641413   2      39  H
   -3.72227941   12.34417453    7.01572717   2      40  H
    0.24183336    6.22062820    7.54241110   2      41  H
   -1.73103583    6.98330550   11.34074686   2      42  H
    0.09971987    3.77466151    7.94333115   2      43  H
   -1.88190498    4.53063451   11.75968162   2      44  H
   -1.57392079   12.82117983   10.63223264   2      45  H
    1.28987549   12.70852777    7.35649522   2      46  H
   -1.20556142   15.25654023   10.88595744   2      47  H
    1.67934461   15.15388546    7.61253909   2      48  H
   -1.53152346   17.54997283   10.48161149   2      49  H
   -0.17588990   17.21659641   11.65605454   2      50  H
   -0.25961468   18.79336888   10.78297887   2      51  H
    0.68044331    1.63519936    8.70249630   2      52  H
   -0.95502406    1.65771352    7.89564023   2      53  H
   -0.51481185    0.32496403    9.02883750   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    51
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     156:  171    1:   30   36:   44
          56       1:    8    1:   36   45:   51
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55768

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1758    -5649.1659    -5649.1659  0.00139 -3.1993
   scf:    2    -5649.1765    -5649.1753    -5649.1753  0.00269 -3.1938
   scf:    3    -5649.1757    -5649.1710    -5649.1710  0.00115 -3.1969
   scf:    4    -5649.1757    -5649.1752    -5649.1752  0.00045 -3.1988
   scf:    5    -5649.1757    -5649.1756    -5649.1756  0.00012 -3.1985
   scf:    6    -5649.1757    -5649.1756    -5649.1756  0.00008 -3.1984

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008343
SCF cycle converged after    6 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1757

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.008216    0.022275    0.018635
----------------------------------------
   Max    0.046754
   Res    0.016263    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.046754    constrained

Stress-tensor-Voigt (kbar):        0.00        0.02        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.5585
Target enthalpy (eV/cell)    -5649.1757
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.422   0.751   0.164   0.527   0.193   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.606   0.365   0.761   0.222   0.568   0.195   0.665
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.440   0.545   0.455   0.714   0.450   0.476   0.245   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.433   0.548   0.474   0.692   0.494   0.461   0.249   0.464
              0.054   0.028   0.009   0.038   0.048
   5  4.150   0.523   0.490   0.559   0.740   0.587   0.407   0.243   0.360
              0.064   0.038   0.014   0.056   0.069
   6  3.943   0.393   0.580   0.377   0.708   0.270   0.559   0.267   0.608
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.510   0.495   0.498   0.701   0.622   0.485   0.254   0.309
              0.066   0.040   0.030   0.048   0.058
  10  3.906   0.368   0.589   0.318   0.622   0.379   0.574   0.333   0.541
              0.049   0.041   0.022   0.027   0.042
  11  3.806   0.301   0.604   0.138   0.705   0.493   0.722   0.258   0.467
              0.032   0.015   0.011   0.024   0.037
  12  3.773   0.280   0.614   0.281   0.700   0.335   0.625   0.238   0.571
              0.048   0.022   0.015   0.018   0.027
  13  3.808   0.302   0.602   0.134   0.696   0.537   0.733   0.251   0.429
              0.028   0.014   0.013   0.027   0.045
  14  3.777   0.277   0.615   0.475   0.658   0.191   0.478   0.277   0.679
              0.034   0.031   0.007   0.013   0.042
  15  3.528  -0.074   0.823   0.379   0.280   0.090   0.507   0.574   0.794
              0.017   0.029   0.033   0.032   0.046
  16  3.945   0.409   0.562   0.455   0.480   0.614   0.478   0.455   0.315
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.301   0.608   0.446   0.247   0.627   0.511   0.631   0.298
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.298   0.612   0.324   0.335   0.615   0.598   0.569   0.301
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.289   0.606   0.357   0.375   0.661   0.575   0.537   0.291
              0.029   0.043   0.024   0.013   0.016
  20  3.812   0.302   0.600   0.473   0.261   0.638   0.489   0.621   0.303
              0.033   0.037   0.024   0.011   0.019
  21  3.890   0.373   0.590   0.270   0.426   0.593   0.609   0.507   0.333
              0.045   0.047   0.044   0.024   0.029
  22  3.940   0.408   0.569   0.456   0.500   0.562   0.477   0.420   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.303   0.615   0.405   0.404   0.439   0.535   0.494   0.456
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.311   0.603   0.390   0.386   0.527   0.547   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.428   0.407   0.559   0.520   0.503   0.380
              0.034   0.037   0.018   0.011   0.025
  26  3.810   0.303   0.600   0.435   0.471   0.465   0.514   0.450   0.447
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.373   0.590   0.275   0.497   0.522   0.602   0.437   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.156   0.881   0.102   0.220   0.168   0.748   0.628   0.684
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.157   0.882   0.127   0.233   0.130   0.721   0.614   0.726
              0.007   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.842   0.290   0.043   0.037   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.239   0.863   0.273   0.022   0.039   0.043
  38  1.180   0.734   0.353   0.024   0.025   0.044
  39  1.181   0.725   0.362   0.029   0.030   0.036
  40  1.178   0.753   0.339   0.023   0.024   0.040
  41  1.237   0.847   0.287   0.025   0.041   0.036
  42  1.238   0.836   0.297   0.033   0.035   0.037
  43  1.245   0.845   0.289   0.037   0.037   0.037
  44  1.241   0.857   0.282   0.024   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.230   0.832   0.297   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.349   0.034   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.618   0.325   0.736   0.726   0.846   0.365   0.460   0.411   0.625
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.065   1.237   0.387   1.336   1.667   0.950   0.050   0.040   0.136
              0.088   0.033   0.028   0.049   0.062
  28  6.073   1.250   0.371   1.072   1.406   1.572   0.092   0.049   0.016
              0.050   0.055   0.046   0.035   0.059
  29  6.074   1.251   0.371   0.982   1.368   1.703   0.115   0.038   0.003
              0.049   0.065   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     51
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74475296   10.25585093    8.86726829   1       1  C
    0.63486314    8.86546022    8.99657649   1       2  C
   -0.39758535   11.09756538    8.86403729   1       3  C
   -0.63227101    8.26267829    9.16497922   1       4  C
   -1.69292892   10.48901268    8.84859815   1       5  C
   -1.78946259    9.08154049    9.06357564   1       6  C
   -2.85347795   11.25364149    8.57711247   3       7  N
   -4.10013753   10.95247234    9.16015088   1       8  C
   -3.37390966    8.26954880    9.06517560   4       9  S
   -4.44181988    9.61718061    9.49833916   1      10  C
   -5.06758467   11.96550218    9.37930865   1      11  C
   -6.34556582   11.65718940    9.88431733   1      12  C
   -5.69801540    9.32180023   10.06797366   1      13  C
   -6.66548448   10.33565212   10.24052499   1      14  C
   -2.80427083   12.36895276    7.63908576   1      15  C
   -0.74264871    6.78741779    9.40240788   1      16  C
   -0.22555535    5.85343151    8.47566208   1      17  C
   -1.33878761    6.27653899   10.58671924   1      18  C
   -0.30653497    4.46606454    8.69966369   1      19  C
   -1.42153183    4.89851023   10.82318624   1      20  C
   -0.91741456    3.97015656    9.87419242   1      21  C
   -0.19158110   12.57610128    8.96547867   1      22  C
   -0.87302127   13.33334823    9.95043432   1      23  C
    0.73643031   13.26316160    8.13913474   1      24  C
   -0.66063137   14.71576343   10.09669314   1      25  C
    0.95667289   14.64287573    8.27609261   1      26  C
    0.25450754   15.39338186    9.25569179   1      27  C
    0.60054284   17.13281174    9.32853508   4      28  S
   -1.10255546    2.24852764   10.27341705   4      29  S
   -0.44963200   17.70507713   10.69489370   1      30  C
   -0.39975468    1.40884135    8.82743881   1      31  C
    1.74317554   10.72761299    8.83697122   2      32  H
    1.54052359    8.23182038    9.03387669   2      33  H
   -4.81613949   13.01013369    9.13117584   2      34  H
   -7.08917923   12.46350205   10.00598168   2      35  H
   -5.92592471    8.27235402   10.33543404   2      36  H
   -7.66098201   10.08597389   10.64854592   2      37  H
   -1.91817064   12.24509755    6.98101833   2      38  H
   -2.72459632   13.37109756    8.12864467   2      39  H
   -3.72608656   12.34606992    7.01133568   2      40  H
    0.24031483    6.22186964    7.54356571   2      41  H
   -1.73574663    6.98170222   11.33890530   2      42  H
    0.10324531    3.77485667    7.94381007   2      43  H
   -1.87786175    4.52799618   11.76202863   2      44  H
   -1.57626177   12.82449924   10.63162744   2      45  H
    1.28781951   12.70930562    7.35489915   2      46  H
   -1.20267150   15.25699857   10.89034204   2      47  H
    1.68234703   15.15507447    7.61387323   2      48  H
   -1.52947395   17.55178090   10.47935270   2      49  H
   -0.17463175   17.22070412   11.65745220   2      50  H
   -0.26109587   18.79628222   10.78460719   2      51  H
    0.68174522    1.63257020    8.70389192   2      52  H
   -0.95435355    1.65655225    7.89663591   2      53  H
   -0.51373490    0.32304291    9.02754917   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    52
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     156:  171    1:   30   36:   44
          56       1:    8    1:   36   45:   51
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55728

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1758    -5649.1591    -5649.1591  0.00219 -3.2015
   scf:    2    -5649.1782    -5649.1742    -5649.1742  0.00552 -3.2027
   scf:    3    -5649.1754    -5649.1666    -5649.1666  0.00181 -3.2021
   scf:    4    -5649.1753    -5649.1742    -5649.1742  0.00089 -3.2030
   scf:    5    -5649.1753    -5649.1748    -5649.1748  0.00043 -3.2028
   scf:    6    -5649.1753    -5649.1751    -5649.1751  0.00014 -3.2027
   scf:    7    -5649.1753    -5649.1751    -5649.1751  0.00013 -3.2026
   scf:    8    -5649.1753    -5649.1751    -5649.1751  0.00005 -3.2025

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00004786
SCF cycle converged after    8 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1753

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.015861    0.015520    0.022715
----------------------------------------
   Max    0.149504
   Res    0.038467    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.149504    constrained

Stress-tensor-Voigt (kbar):        0.01        0.03        0.00       -0.01        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.6552
Target enthalpy (eV/cell)    -5649.1753
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.422   0.752   0.164   0.527   0.193   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.606   0.365   0.760   0.222   0.568   0.195   0.666
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.440   0.545   0.455   0.714   0.450   0.476   0.245   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.432   0.548   0.473   0.692   0.493   0.461   0.250   0.465
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.523   0.490   0.559   0.740   0.587   0.407   0.242   0.360
              0.064   0.038   0.014   0.056   0.069
   6  3.943   0.393   0.580   0.377   0.708   0.269   0.558   0.267   0.609
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.510   0.495   0.498   0.701   0.622   0.484   0.254   0.309
              0.066   0.040   0.030   0.048   0.058
  10  3.907   0.368   0.589   0.317   0.621   0.379   0.575   0.334   0.541
              0.049   0.041   0.022   0.027   0.042
  11  3.806   0.301   0.604   0.138   0.704   0.493   0.722   0.258   0.466
              0.032   0.015   0.011   0.024   0.037
  12  3.773   0.279   0.614   0.280   0.699   0.336   0.626   0.239   0.570
              0.048   0.022   0.015   0.018   0.027
  13  3.808   0.303   0.601   0.134   0.697   0.537   0.732   0.250   0.427
              0.028   0.014   0.013   0.027   0.045
  14  3.777   0.277   0.616   0.475   0.656   0.194   0.478   0.279   0.677
              0.034   0.031   0.007   0.013   0.042
  15  3.529  -0.072   0.822   0.378   0.280   0.092   0.507   0.573   0.792
              0.017   0.029   0.034   0.032   0.046
  16  3.945   0.409   0.562   0.455   0.480   0.614   0.478   0.455   0.315
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.301   0.608   0.446   0.248   0.627   0.512   0.630   0.298
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.299   0.612   0.324   0.336   0.615   0.598   0.568   0.302
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.289   0.606   0.357   0.376   0.659   0.574   0.537   0.292
              0.029   0.043   0.024   0.013   0.016
  20  3.812   0.303   0.600   0.473   0.259   0.640   0.489   0.623   0.301
              0.033   0.037   0.024   0.011   0.019
  21  3.890   0.374   0.590   0.271   0.427   0.593   0.608   0.506   0.333
              0.044   0.047   0.044   0.024   0.029
  22  3.940   0.408   0.568   0.456   0.500   0.562   0.476   0.420   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.302   0.615   0.405   0.404   0.438   0.535   0.495   0.458
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.311   0.603   0.391   0.385   0.528   0.546   0.509   0.397
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.428   0.404   0.561   0.520   0.505   0.379
              0.034   0.037   0.019   0.011   0.025
  26  3.810   0.305   0.600   0.436   0.473   0.464   0.513   0.448   0.447
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.374   0.589   0.276   0.498   0.522   0.601   0.437   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.156   0.882   0.102   0.219   0.169   0.748   0.629   0.684
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.158   0.882   0.126   0.233   0.129   0.721   0.615   0.727
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.842   0.290   0.043   0.037   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.180   0.735   0.353   0.024   0.025   0.043
  39  1.181   0.726   0.361   0.029   0.030   0.036
  40  1.178   0.752   0.338   0.023   0.024   0.040
  41  1.237   0.848   0.287   0.025   0.041   0.036
  42  1.238   0.836   0.297   0.033   0.035   0.037
  43  1.244   0.845   0.289   0.037   0.037   0.037
  44  1.241   0.857   0.281   0.024   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.230   0.832   0.297   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.033   0.042   0.036
  48  1.240   0.856   0.281   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.034   0.034   0.032
  51  1.171   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.618   0.325   0.736   0.725   0.845   0.366   0.461   0.411   0.624
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.064   1.235   0.388   1.336   1.665   0.949   0.051   0.041   0.136
              0.088   0.033   0.028   0.050   0.063
  28  6.073   1.251   0.371   1.072   1.407   1.572   0.092   0.049   0.015
              0.050   0.055   0.046   0.035   0.059
  29  6.075   1.251   0.371   0.982   1.369   1.704   0.115   0.038   0.002
              0.049   0.065   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     52
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74495274   10.25570243    8.86391057   1       1  C
    0.63585648    8.86553757    8.99251944   1       2  C
   -0.39661670   11.09771917    8.86440606   1       3  C
   -0.63225127    8.26214554    9.16485856   1       4  C
   -1.69243036   10.48886693    8.85118706   1       5  C
   -1.78793799    9.08207116    9.06617161   1       6  C
   -2.85349718   11.25247391    8.58083586   3       7  N
   -4.10066851   10.95319448    9.16333086   1       8  C
   -3.37367993    8.26890630    9.06946150   4       9  S
   -4.44259676    9.61710219    9.50212597   1      10  C
   -5.06795263   11.96601015    9.37872647   1      11  C
   -6.34679968   11.65706224    9.88185936   1      12  C
   -5.69932059    9.32230299   10.06837379   1      13  C
   -6.66669919   10.33540932   10.23848709   1      14  C
   -2.80321365   12.36890678    7.64302774   1      15  C
   -0.74123879    6.78672475    9.40288820   1      16  C
   -0.22431575    5.85336609    8.47569619   1      17  C
   -1.33673364    6.27745166   10.58757976   1      18  C
   -0.30698044    4.46588317    8.69990555   1      19  C
   -1.42083679    4.89907752   10.82405967   1      20  C
   -0.91727736    3.96985091    9.87491393   1      21  C
   -0.19013000   12.57539500    8.96516754   1      22  C
   -0.87129908   13.33267014    9.95004251   1      23  C
    0.73719879   13.26322421    8.13898487   1      24  C
   -0.65948583   14.71509374   10.09643094   1      25  C
    0.95664776   14.64263922    8.27579575   1      26  C
    0.25488994   15.39352720    9.25498268   1      27  C
    0.59881788   17.13271799    9.32659356   4      28  S
   -1.10388732    2.24948105   10.27430308   4      29  S
   -0.45034378   17.70362165   10.69451758   1      30  C
   -0.40061264    1.41011842    8.82752395   1      31  C
    1.74348650   10.72698585    8.83116939   2      32  H
    1.54142644    8.23244363    9.02761015   2      33  H
   -4.81662639   13.01069889    9.13042616   2      34  H
   -7.09167963   12.46312807   10.00002435   2      35  H
   -5.92653547    8.27364809   10.33726279   2      36  H
   -7.66425797   10.08560000   10.64286466   2      37  H
   -1.91490324   12.24746581    6.98806989   2      38  H
   -2.72598303   13.37004411    8.13350383   2      39  H
   -3.72370550   12.34488451    7.01408219   2      40  H
    0.24126455    6.22109322    7.54284360   2      41  H
   -1.73280041    6.98270494   11.34005705   2      42  H
    0.10104044    3.77473462    7.94351055   2      43  H
   -1.88039046    4.52964624   11.76056077   2      44  H
   -1.57479768   12.82242322   10.63200594   2      45  H
    1.28910536   12.70881914    7.35589736   2      46  H
   -1.20447891   15.25671191   10.88759983   2      47  H
    1.68046926   15.15433084    7.61303884   2      48  H
   -1.53075575   17.55065010   10.48076538   2      49  H
   -0.17541862   17.21813508   11.65657808   2      50  H
   -0.26016951   18.79446016   10.78358881   2      51  H
    0.68093098    1.63421453    8.70301908   2      52  H
   -0.95477289    1.65727853    7.89601320   2      53  H
   -0.51440844    0.32424441    9.02835491   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    53
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  156   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     157:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     156:  171    1:   30   36:   44
          56       1:    8    1:   36   45:   51
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55771

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1761    -5649.1852    -5649.1852  0.00137 -3.2002
   scf:    2    -5649.1768    -5649.1755    -5649.1755  0.00306 -3.2005
   scf:    3    -5649.1759    -5649.1805    -5649.1805  0.00115 -3.2002
   scf:    4    -5649.1759    -5649.1763    -5649.1763  0.00054 -3.1995
   scf:    5    -5649.1759    -5649.1759    -5649.1759  0.00013 -3.1995
   scf:    6    -5649.1759    -5649.1758    -5649.1758  0.00009 -3.1996

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008677
SCF cycle converged after    6 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1759

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.015623    0.014993    0.019788
----------------------------------------
   Max    0.064815
   Res    0.022208    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.064815    constrained

Stress-tensor-Voigt (kbar):        0.01        0.03        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.6030
Target enthalpy (eV/cell)    -5649.1759
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.422   0.751   0.164   0.527   0.193   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.606   0.365   0.761   0.222   0.568   0.195   0.666
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.440   0.545   0.455   0.714   0.450   0.476   0.245   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.433   0.548   0.473   0.692   0.493   0.461   0.249   0.465
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.523   0.490   0.559   0.740   0.587   0.407   0.243   0.360
              0.064   0.038   0.014   0.056   0.069
   6  3.943   0.393   0.580   0.377   0.708   0.270   0.558   0.267   0.608
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.510   0.495   0.498   0.701   0.622   0.484   0.254   0.309
              0.066   0.040   0.030   0.048   0.058
  10  3.907   0.368   0.589   0.318   0.622   0.379   0.575   0.333   0.541
              0.049   0.041   0.022   0.027   0.042
  11  3.806   0.301   0.604   0.138   0.705   0.493   0.722   0.258   0.467
              0.032   0.015   0.011   0.024   0.037
  12  3.773   0.280   0.614   0.281   0.699   0.335   0.625   0.239   0.571
              0.048   0.022   0.015   0.018   0.027
  13  3.808   0.302   0.601   0.134   0.696   0.537   0.732   0.250   0.428
              0.028   0.014   0.013   0.027   0.045
  14  3.777   0.277   0.615   0.475   0.657   0.192   0.478   0.278   0.678
              0.034   0.031   0.007   0.013   0.042
  15  3.528  -0.074   0.822   0.378   0.280   0.091   0.507   0.574   0.793
              0.017   0.029   0.034   0.032   0.046
  16  3.945   0.409   0.562   0.455   0.480   0.614   0.478   0.455   0.315
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.301   0.608   0.446   0.247   0.627   0.511   0.631   0.298
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.298   0.612   0.324   0.336   0.615   0.598   0.568   0.301
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.289   0.606   0.357   0.375   0.660   0.575   0.537   0.292
              0.029   0.043   0.024   0.013   0.016
  20  3.812   0.303   0.600   0.473   0.260   0.639   0.489   0.622   0.302
              0.033   0.037   0.024   0.011   0.019
  21  3.890   0.373   0.590   0.270   0.426   0.593   0.608   0.507   0.333
              0.044   0.047   0.044   0.024   0.029
  22  3.940   0.408   0.569   0.456   0.500   0.562   0.476   0.420   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.302   0.615   0.405   0.404   0.438   0.535   0.495   0.457
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.311   0.603   0.390   0.386   0.527   0.546   0.509   0.397
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.428   0.406   0.560   0.520   0.503   0.380
              0.034   0.037   0.018   0.011   0.025
  26  3.810   0.304   0.600   0.435   0.471   0.465   0.514   0.450   0.447
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.373   0.589   0.275   0.498   0.522   0.601   0.437   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.156   0.882   0.102   0.219   0.168   0.748   0.628   0.684
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.157   0.882   0.127   0.233   0.129   0.721   0.615   0.727
              0.007   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.842   0.290   0.043   0.037   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.180   0.735   0.353   0.024   0.025   0.043
  39  1.181   0.725   0.361   0.029   0.030   0.036
  40  1.178   0.753   0.339   0.023   0.024   0.040
  41  1.237   0.848   0.287   0.025   0.041   0.036
  42  1.238   0.836   0.297   0.033   0.035   0.037
  43  1.245   0.845   0.289   0.037   0.037   0.037
  44  1.241   0.857   0.282   0.024   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.230   0.832   0.297   0.029   0.037   0.035
  47  1.242   0.840   0.291   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.034   0.034   0.031
  51  1.171   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.618   0.325   0.736   0.725   0.845   0.365   0.461   0.411   0.624
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.065   1.236   0.388   1.336   1.666   0.949   0.051   0.041   0.136
              0.088   0.033   0.028   0.050   0.062
  28  6.073   1.251   0.371   1.072   1.406   1.572   0.092   0.049   0.016
              0.050   0.055   0.046   0.035   0.059
  29  6.074   1.251   0.371   0.982   1.368   1.703   0.115   0.038   0.003
              0.049   0.065   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   22.  Mean atomic displacement =    0.0095

                     ====================================
                        Begin CG opt. move =     53
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74488508   10.25628253    8.86953096   1       1  C
    0.63592190    8.86560488    8.99843270   1       2  C
   -0.39619034   11.09777972    8.86462814   1       3  C
   -0.63442137    8.26218090    9.16574809   1       4  C
   -1.69294040   10.48887270    8.84745238   1       5  C
   -1.78886637    9.08286020    9.06217409   1       6  C
   -2.85479661   11.25272074    8.57434467   3       7  N
   -4.09994818   10.95386884    9.15888384   1       8  C
   -3.37418165    8.26761555    9.06214607   4       9  S
   -4.44354230    9.61667790    9.49767822   1      10  C
   -5.06623353   11.96594664    9.37840246   1      11  C
   -6.34414540   11.65583292    9.88659724   1      12  C
   -5.69822557    9.32182086   10.06746636   1      13  C
   -6.66375390   10.33407061   10.24215352   1      14  C
   -2.80501864   12.36933112    7.63637664   1      15  C
   -0.74360237    6.78737032    9.40262876   1      16  C
   -0.22571760    5.85510513    8.47503670   1      17  C
   -1.34030353    6.27707900   10.58555812   1      18  C
   -0.30682360    4.46636525    8.69950394   1      19  C
   -1.42196102    4.89802163   10.82330388   1      20  C
   -0.91675646    3.96952361    9.87421977   1      21  C
   -0.19224139   12.57537492    8.96467381   1      22  C
   -0.87313144   13.33414683    9.94953153   1      23  C
    0.73667121   13.26325877    8.13862084   1      24  C
   -0.66089562   14.71518777   10.09722944   1      25  C
    0.95673919   14.64289076    8.27646364   1      26  C
    0.25421779   15.39284677    9.25623247   1      27  C
    0.60156910   17.13326513    9.33023723   4      28  S
   -1.10194988    2.24892090   10.27308877   4      29  S
   -0.44854515   17.70612397   10.69474765   1      30  C
   -0.39931133    1.40851896    8.82790503   1      31  C
    1.74350225   10.72781910    8.84080297   2      32  H
    1.53946912    8.23245583    9.03781011   2      33  H
   -4.81662751   13.01097608    9.13173080   2      34  H
   -7.08808922   12.46435013   10.01002212   2      35  H
   -5.92611062    8.27240629   10.33411310   2      36  H
   -7.65792459   10.08636668   10.65151885   2      37  H
   -1.92099690   12.24472562    6.97707422   2      38  H
   -2.72364261   13.37016563    8.12424165   2      39  H
   -3.72576323   12.34711522    7.01052793   2      40  H
    0.23979495    6.22268168    7.54347342   2      41  H
   -1.73790520    6.98155442   11.33828164   2      42  H
    0.10482019    3.77507329    7.94335556   2      43  H
   -1.87649294    4.52741636   11.76186832   2      44  H
   -1.57844145   12.82459167   10.63202949   2      45  H
    1.28590791   12.70956655    7.35527343   2      46  H
   -1.20254810   15.25722266   10.89204754   2      47  H
    1.68251933   15.15450116    7.61461428   2      48  H
   -1.52842154   17.55218703   10.47885747   2      49  H
   -0.17467981   17.22227666   11.65758571   2      50  H
   -0.26129609   18.79684600   10.78468169   2      51  H
    0.68228462    1.63172500    8.70401994   2      52  H
   -0.95380768    1.65634773    7.89692414   2      53  H
   -0.51348943    0.32199477    9.02739878   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    54
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     156:  171    1:   30   36:   44
          56       1:    8    1:   36   45:   51
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55711

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1778    -5649.1546    -5649.1546  0.00275 -3.2026
   scf:    2    -5649.1788    -5649.1768    -5649.1768  0.00317 -3.1686
   scf:    3    -5649.1776    -5649.1681    -5649.1681  0.00139 -3.1859
   scf:    4    -5649.1775    -5649.1766    -5649.1766  0.00053 -3.2002
   scf:    5    -5649.1774    -5649.1773    -5649.1773  0.00018 -3.1958
   scf:    6    -5649.1774    -5649.1774    -5649.1774  0.00012 -3.1947
   scf:    7    -5649.1774    -5649.1776    -5649.1776  0.00009 -3.1946

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008978
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1774

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.015051    0.018041    0.027106
----------------------------------------
   Max    0.073554
   Res    0.022140    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.073554    constrained

Stress-tensor-Voigt (kbar):        0.00        0.03        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.6694
Target enthalpy (eV/cell)    -5649.1774
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.422   0.751   0.164   0.527   0.193   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.364   0.761   0.222   0.568   0.194   0.666
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.439   0.546   0.455   0.714   0.450   0.476   0.245   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.433   0.548   0.473   0.692   0.493   0.461   0.249   0.465
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.522   0.490   0.560   0.740   0.587   0.407   0.242   0.360
              0.064   0.038   0.014   0.056   0.069
   6  3.943   0.393   0.580   0.377   0.708   0.270   0.559   0.268   0.608
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.510   0.495   0.498   0.701   0.623   0.484   0.254   0.309
              0.066   0.040   0.030   0.048   0.058
  10  3.906   0.369   0.589   0.318   0.622   0.381   0.574   0.333   0.540
              0.049   0.041   0.022   0.027   0.042
  11  3.806   0.301   0.603   0.137   0.704   0.494   0.723   0.258   0.466
              0.032   0.015   0.011   0.024   0.037
  12  3.773   0.281   0.613   0.280   0.699   0.337   0.625   0.239   0.568
              0.048   0.022   0.015   0.018   0.027
  13  3.808   0.302   0.602   0.133   0.696   0.537   0.733   0.251   0.428
              0.028   0.014   0.013   0.027   0.045
  14  3.777   0.275   0.616   0.475   0.654   0.193   0.478   0.280   0.678
              0.034   0.031   0.007   0.013   0.042
  15  3.528  -0.076   0.823   0.377   0.279   0.091   0.509   0.574   0.793
              0.017   0.029   0.034   0.032   0.046
  16  3.945   0.408   0.562   0.455   0.480   0.613   0.478   0.455   0.316
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.301   0.608   0.446   0.247   0.627   0.511   0.631   0.298
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.299   0.612   0.324   0.336   0.615   0.597   0.568   0.302
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.605   0.358   0.377   0.660   0.573   0.536   0.292
              0.029   0.043   0.024   0.013   0.016
  20  3.812   0.303   0.600   0.473   0.258   0.641   0.489   0.623   0.301
              0.033   0.037   0.024   0.011   0.019
  21  3.890   0.373   0.590   0.271   0.426   0.592   0.608   0.507   0.333
              0.045   0.047   0.044   0.024   0.029
  22  3.940   0.408   0.568   0.456   0.500   0.562   0.476   0.419   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.303   0.615   0.406   0.405   0.438   0.534   0.494   0.457
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.310   0.603   0.390   0.385   0.528   0.546   0.510   0.396
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.428   0.403   0.562   0.520   0.505   0.378
              0.034   0.037   0.019   0.011   0.025
  26  3.810   0.304   0.600   0.436   0.472   0.464   0.513   0.449   0.448
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.375   0.589   0.276   0.498   0.522   0.600   0.437   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.156   0.882   0.102   0.218   0.169   0.749   0.629   0.684
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.157   0.882   0.127   0.233   0.129   0.721   0.615   0.727
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.286   0.031   0.036   0.037
  34  1.239   0.843   0.290   0.043   0.037   0.026
  35  1.238   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.180   0.735   0.353   0.024   0.025   0.043
  39  1.181   0.725   0.361   0.029   0.030   0.036
  40  1.178   0.752   0.339   0.023   0.024   0.040
  41  1.238   0.847   0.288   0.025   0.041   0.036
  42  1.237   0.836   0.297   0.033   0.035   0.037
  43  1.244   0.845   0.288   0.037   0.037   0.037
  44  1.241   0.856   0.282   0.024   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.029   0.037   0.035
  47  1.242   0.840   0.290   0.033   0.042   0.036
  48  1.240   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.033   0.034   0.032
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.618   0.325   0.736   0.726   0.845   0.366   0.460   0.411   0.624
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.065   1.237   0.387   1.336   1.667   0.950   0.050   0.040   0.136
              0.088   0.033   0.028   0.049   0.062
  28  6.073   1.251   0.371   1.072   1.408   1.572   0.092   0.049   0.015
              0.050   0.054   0.046   0.035   0.059
  29  6.075   1.250   0.371   0.982   1.369   1.703   0.115   0.038   0.003
              0.049   0.065   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     54
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74477682   10.25721069    8.87852359   1       1  C
    0.63602658    8.86571258    9.00789392   1       2  C
   -0.39550817   11.09787660    8.86498347   1       3  C
   -0.63789353    8.26223748    9.16717134   1       4  C
   -1.69375646   10.48888194    8.84147691   1       5  C
   -1.79035178    9.08412267    9.05577806   1       6  C
   -2.85687569   11.25311568    8.56395876   3       7  N
   -4.09879567   10.95494780    9.15176860   1       8  C
   -3.37498441    8.26555034    9.05044138   4       9  S
   -4.44505516    9.61599902    9.49056182   1      10  C
   -5.06348296   11.96584502    9.37788405   1      11  C
   -6.33989857   11.65386601    9.89417783   1      12  C
   -5.69647353    9.32104944   10.06601447   1      13  C
   -6.65904145   10.33192867   10.24801982   1      14  C
   -2.80790662   12.37001008    7.62573488   1      15  C
   -0.74738410    6.78840325    9.40221367   1      16  C
   -0.22796057    5.85788760    8.47398151   1      17  C
   -1.34601537    6.27648275   10.58232351   1      18  C
   -0.30657265    4.46713657    8.69886135   1      19  C
   -1.42375979    4.89633220   10.82209462   1      20  C
   -0.91592301    3.96899994    9.87310911   1      21  C
   -0.19561960   12.57534278    8.96388385   1      22  C
   -0.87606321   13.33650954    9.94871396   1      23  C
    0.73582708   13.26331405    8.13803840   1      24  C
   -0.66315128   14.71533823   10.09850702   1      25  C
    0.95688547   14.64329323    8.27753228   1      26  C
    0.25314235   15.39175808    9.25823214   1      27  C
    0.60597106   17.13414056    9.33606710   4      28  S
   -1.09884997    2.24802468   10.27114587   4      29  S
   -0.44566733   17.71012767   10.69511577   1      30  C
   -0.39722923    1.40595983    8.82851476   1      31  C
    1.74352747   10.72915229    8.85621671   2      32  H
    1.53633740    8.23247535    9.05413005   2      33  H
   -4.81662930   13.01141959    9.13381822   2      34  H
   -7.08234458   12.46630542   10.02601856   2      35  H
   -5.92543086    8.27041941   10.32907358   2      36  H
   -7.64779117   10.08759337   10.66536556   2      37  H
   -1.93074674   12.24034131    6.95948115   2      38  H
   -2.71989795   13.37036007    8.10942216   2      39  H
   -3.72905560   12.35068437    7.00484112   2      40  H
    0.23744359    6.22522321    7.54448114   2      41  H
   -1.74607287    6.97971358   11.33544100   2      42  H
    0.11086780    3.77561516    7.94310758   2      43  H
   -1.87025692    4.52384855   11.76396041   2      44  H
   -1.58427150   12.82806119   10.63206717   2      45  H
    1.28079200   12.71076241    7.35427514   2      46  H
   -1.19945882   15.25803985   10.89916386   2      47  H
    1.68579943   15.15477366    7.61713498   2      48  H
   -1.52468681   17.55464612   10.47580480   2      49  H
   -0.17349771   17.22890318   11.65919791   2      50  H
   -0.26309861   18.80066335   10.78643029   2      51  H
    0.68445043    1.62774175    8.70562133   2      52  H
   -0.95226334    1.65485846    7.89838166   2      53  H
   -0.51201901    0.31839533    9.02586897   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    55
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25     171:  180   61:  180    1:   36
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41       1:   11   69:  180    1:   35
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45      10:  150   51:   68    1:   35
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53     151:  170   61:  180    1:   36
          54     156:  174    1:   30    1:   35
          55     156:  171    1:   30   36:   44
          56       1:    8    1:   36   45:   51
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55692

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1758    -5649.1369    -5649.1369  0.00649 -3.2032
   scf:    2    -5649.1791    -5649.1732    -5649.1732  0.00547 -3.1355
   scf:    3    -5649.1753    -5649.1584    -5649.1584  0.00278 -3.1711
   scf:    4    -5649.1750    -5649.1730    -5649.1730  0.00097 -3.1961
   scf:    5    -5649.1749    -5649.1742    -5649.1742  0.00043 -3.1915
   scf:    6    -5649.1749    -5649.1747    -5649.1747  0.00022 -3.1879
   scf:    7    -5649.1749    -5649.1749    -5649.1749  0.00019 -3.1877
   scf:    8    -5649.1749    -5649.1754    -5649.1754  0.00013 -3.1885
   scf:    9    -5649.1749    -5649.1755    -5649.1755  0.00014 -3.1889
   scf:   10    -5649.1749    -5649.1753    -5649.1753  0.00009 -3.1886

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008608
SCF cycle converged after   10 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1749

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.014314    0.030783    0.021464
----------------------------------------
   Max    0.216875
   Res    0.063398    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.216875    constrained

Stress-tensor-Voigt (kbar):        0.00        0.04       -0.00        0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.7521
Target enthalpy (eV/cell)    -5649.1749
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.422   0.751   0.164   0.527   0.194   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.295   0.607   0.363   0.761   0.223   0.569   0.193   0.665
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.439   0.546   0.455   0.714   0.450   0.476   0.245   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.433   0.548   0.473   0.692   0.492   0.461   0.248   0.465
              0.054   0.028   0.009   0.038   0.048
   5  4.147   0.522   0.491   0.560   0.740   0.586   0.407   0.242   0.360
              0.064   0.038   0.014   0.055   0.068
   6  3.943   0.393   0.580   0.377   0.707   0.271   0.559   0.268   0.607
              0.049   0.036   0.006   0.041   0.049
   8  4.117   0.510   0.495   0.498   0.701   0.625   0.484   0.254   0.308
              0.066   0.040   0.030   0.048   0.058
  10  3.906   0.372   0.588   0.318   0.623   0.383   0.572   0.332   0.538
              0.049   0.040   0.022   0.027   0.042
  11  3.806   0.302   0.603   0.136   0.704   0.496   0.725   0.258   0.464
              0.032   0.015   0.011   0.024   0.037
  12  3.773   0.284   0.612   0.280   0.698   0.341   0.625   0.240   0.564
              0.047   0.022   0.015   0.018   0.027
  13  3.808   0.301   0.602   0.133   0.695   0.537   0.734   0.252   0.428
              0.028   0.014   0.013   0.027   0.045
  14  3.777   0.273   0.617   0.475   0.649   0.195   0.478   0.285   0.677
              0.034   0.031   0.007   0.013   0.042
  15  3.527  -0.079   0.824   0.375   0.278   0.093   0.511   0.576   0.793
              0.017   0.028   0.034   0.032   0.046
  16  3.945   0.407   0.563   0.456   0.479   0.611   0.479   0.456   0.317
              0.030   0.050   0.041   0.025   0.030
  17  3.799   0.300   0.609   0.446   0.247   0.627   0.510   0.632   0.298
              0.035   0.036   0.025   0.011   0.022
  18  3.785   0.299   0.612   0.325   0.336   0.614   0.596   0.568   0.303
              0.032   0.044   0.025   0.015   0.017
  19  3.816   0.292   0.605   0.359   0.379   0.659   0.572   0.534   0.293
              0.029   0.043   0.024   0.013   0.015
  20  3.812   0.303   0.600   0.472   0.256   0.645   0.489   0.625   0.298
              0.033   0.037   0.024   0.010   0.019
  21  3.890   0.373   0.590   0.271   0.427   0.592   0.608   0.507   0.333
              0.045   0.047   0.044   0.024   0.029
  22  3.940   0.409   0.568   0.456   0.501   0.562   0.476   0.419   0.368
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.408   0.405   0.437   0.533   0.494   0.458
              0.035   0.037   0.022   0.015   0.025
  24  3.798   0.309   0.604   0.390   0.383   0.530   0.547   0.511   0.395
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.296   0.603   0.429   0.400   0.565   0.520   0.507   0.376
              0.034   0.037   0.019   0.011   0.025
  26  3.810   0.305   0.599   0.436   0.474   0.462   0.512   0.447   0.449
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.376   0.588   0.278   0.500   0.523   0.598   0.436   0.406
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.158   0.882   0.101   0.216   0.169   0.750   0.632   0.683
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.158   0.882   0.126   0.234   0.128   0.721   0.615   0.728
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.286   0.032   0.036   0.037
  34  1.239   0.843   0.290   0.043   0.037   0.026
  35  1.238   0.862   0.273   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.241   0.863   0.274   0.022   0.039   0.043
  38  1.179   0.735   0.353   0.024   0.025   0.043
  39  1.182   0.726   0.361   0.029   0.030   0.036
  40  1.178   0.751   0.340   0.023   0.024   0.040
  41  1.238   0.847   0.288   0.025   0.041   0.037
  42  1.237   0.836   0.296   0.033   0.035   0.037
  43  1.244   0.845   0.288   0.037   0.037   0.037
  44  1.241   0.856   0.282   0.025   0.042   0.036
  45  1.229   0.828   0.298   0.028   0.036   0.040
  46  1.231   0.832   0.298   0.029   0.037   0.035
  47  1.241   0.840   0.290   0.033   0.042   0.036
  48  1.240   0.856   0.281   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.033   0.034   0.032
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.729   0.349   0.032   0.032   0.036
  53  1.176   0.729   0.349   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.034   0.029   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.619   0.326   0.736   0.728   0.844   0.367   0.459   0.412   0.623
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.066   1.239   0.387   1.336   1.669   0.951   0.050   0.039   0.135
              0.088   0.033   0.028   0.049   0.062
  28  6.074   1.251   0.371   1.071   1.411   1.571   0.092   0.049   0.015
              0.050   0.054   0.046   0.035   0.059
  29  6.075   1.249   0.372   0.981   1.370   1.703   0.115   0.038   0.003
              0.049   0.065   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     55
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74487577   10.25636235    8.87030434   1       1  C
    0.63593090    8.86561414    8.99924637   1       2  C
   -0.39613167   11.09778805    8.86465870   1       3  C
   -0.63471998    8.26218577    9.16587049   1       4  C
   -1.69301058   10.48887350    8.84693849   1       5  C
   -1.78899412    9.08296878    9.06162403   1       6  C
   -2.85497541   11.25275471    8.57345147   3       7  N
   -4.09984907   10.95396163    9.15827192   1       8  C
   -3.37425069    8.26743794    9.06113946   4       9  S
   -4.44367241    9.61661951    9.49706621   1      10  C
   -5.06599698   11.96593790    9.37835788   1      11  C
   -6.34378017   11.65566377    9.88724917   1      12  C
   -5.69807489    9.32175451   10.06734149   1      13  C
   -6.66334863   10.33388640   10.24265803   1      14  C
   -2.80526701   12.36938951    7.63546144   1      15  C
   -0.74392760    6.78745916    9.40259307   1      16  C
   -0.22591050    5.85534443    8.47494595   1      17  C
   -1.34079476    6.27702773   10.58527995   1      18  C
   -0.30680202    4.46643158    8.69944867   1      19  C
   -1.42211572    4.89787633   10.82319989   1      20  C
   -0.91668478    3.96947858    9.87412425   1      21  C
   -0.19253192   12.57537215    8.96460588   1      22  C
   -0.87338357   13.33435003    9.94946121   1      23  C
    0.73659861   13.26326352    8.13857075   1      24  C
   -0.66108961   14.71520071   10.09733931   1      25  C
    0.95675177   14.64292537    8.27655555   1      26  C
    0.25412530   15.39275314    9.25640445   1      27  C
    0.60194768   17.13334042    9.33073861   4      28  S
   -1.10168328    2.24884383   10.27292168   4      29  S
   -0.44829765   17.70646829   10.69477931   1      30  C
   -0.39913227    1.40829887    8.82795747   1      31  C
    1.74350442   10.72793375    8.84212857   2      32  H
    1.53919979    8.23245751    9.03921364   2      33  H
   -4.81662766   13.01101422    9.13191032   2      34  H
   -7.08759518   12.46451828   10.01139783   2      35  H
   -5.92605216    8.27223541   10.33367970   2      36  H
   -7.65705311   10.08647218   10.65270968   2      37  H
   -1.92183539   12.24434856    6.97556120   2      38  H
   -2.72332057   13.37018235    8.12296716   2      39  H
   -3.72604638   12.34742217    7.01003886   2      40  H
    0.23959273    6.22290025    7.54356008   2      41  H
   -1.73860763    6.98139610   11.33803734   2      42  H
    0.10534029    3.77511989    7.94333423   2      43  H
   -1.87595664    4.52710953   11.76204824   2      44  H
   -1.57894284   12.82489005   10.63203273   2      45  H
    1.28546794   12.70966940    7.35518758   2      46  H
   -1.20228242   15.25729294   10.89265955   2      47  H
    1.68280142   15.15452459    7.61483106   2      48  H
   -1.52810035   17.55239851   10.47859494   2      49  H
   -0.17457814   17.22284654   11.65772436   2      50  H
   -0.26145111   18.79717430   10.78483207   2      51  H
    0.68247088    1.63138243    8.70415767   2      52  H
   -0.95367487    1.65621965    7.89704949   2      53  H
   -0.51336297    0.32168521    9.02726722   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    56
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     156:  171    1:   30   36:   44
          56       1:    8    1:   36   45:   51
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55714

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1782    -5649.2093    -5649.2093  0.00398 -3.1874
   scf:    2    -5649.1805    -5649.1761    -5649.1761  0.00471 -3.2283
   scf:    3    -5649.1778    -5649.1900    -5649.1900  0.00192 -3.2072
   scf:    4    -5649.1775    -5649.1781    -5649.1781  0.00077 -3.1873
   scf:    5    -5649.1775    -5649.1772    -5649.1772  0.00036 -3.1954
   scf:    6    -5649.1775    -5649.1771    -5649.1771  0.00020 -3.1962
   scf:    7    -5649.1775    -5649.1774    -5649.1774  0.00013 -3.1957
   scf:    8    -5649.1775    -5649.1778    -5649.1778  0.00009 -3.1956

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009464
SCF cycle converged after    8 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1775

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.014149    0.019009    0.025979
----------------------------------------
   Max    0.085302
   Res    0.024987    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.085302    constrained

Stress-tensor-Voigt (kbar):        0.00        0.03        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.6591
Target enthalpy (eV/cell)    -5649.1775
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.422   0.751   0.164   0.527   0.193   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.364   0.761   0.222   0.568   0.194   0.666
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.439   0.546   0.455   0.714   0.450   0.476   0.245   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.433   0.548   0.473   0.692   0.493   0.461   0.249   0.465
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.522   0.490   0.560   0.740   0.587   0.407   0.242   0.360
              0.064   0.038   0.014   0.056   0.069
   6  3.943   0.393   0.580   0.377   0.708   0.270   0.559   0.268   0.608
              0.049   0.036   0.006   0.041   0.049
   8  4.117   0.510   0.495   0.498   0.701   0.623   0.484   0.254   0.309
              0.066   0.040   0.030   0.048   0.058
  10  3.906   0.370   0.588   0.318   0.622   0.381   0.574   0.333   0.540
              0.049   0.041   0.022   0.027   0.042
  11  3.806   0.301   0.604   0.137   0.704   0.494   0.723   0.258   0.466
              0.032   0.015   0.011   0.024   0.037
  12  3.773   0.282   0.613   0.280   0.699   0.338   0.625   0.239   0.568
              0.047   0.022   0.015   0.018   0.027
  13  3.808   0.302   0.602   0.133   0.696   0.537   0.733   0.251   0.428
              0.028   0.014   0.013   0.027   0.045
  14  3.777   0.275   0.616   0.475   0.654   0.194   0.478   0.281   0.678
              0.034   0.031   0.007   0.013   0.042
  15  3.528  -0.076   0.823   0.377   0.279   0.092   0.509   0.575   0.793
              0.017   0.029   0.034   0.032   0.046
  16  3.945   0.408   0.562   0.455   0.480   0.613   0.478   0.455   0.316
              0.030   0.050   0.041   0.025   0.030
  17  3.799   0.301   0.608   0.446   0.247   0.627   0.511   0.631   0.298
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.299   0.612   0.325   0.336   0.614   0.597   0.568   0.302
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.291   0.605   0.358   0.377   0.659   0.573   0.535   0.292
              0.029   0.043   0.024   0.013   0.016
  20  3.812   0.303   0.600   0.473   0.258   0.641   0.489   0.623   0.300
              0.033   0.037   0.024   0.011   0.019
  21  3.890   0.373   0.590   0.271   0.426   0.592   0.608   0.507   0.333
              0.045   0.047   0.044   0.024   0.029
  22  3.940   0.408   0.568   0.456   0.501   0.562   0.476   0.419   0.368
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.303   0.615   0.406   0.405   0.438   0.534   0.494   0.457
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.310   0.603   0.390   0.385   0.528   0.547   0.510   0.396
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.428   0.403   0.562   0.520   0.505   0.378
              0.034   0.037   0.019   0.011   0.025
  26  3.810   0.304   0.600   0.436   0.473   0.463   0.513   0.449   0.448
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.375   0.589   0.276   0.498   0.522   0.600   0.436   0.406
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.157   0.882   0.102   0.218   0.169   0.749   0.630   0.684
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.157   0.882   0.127   0.234   0.128   0.721   0.615   0.727
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.286   0.031   0.036   0.037
  34  1.239   0.843   0.290   0.043   0.037   0.026
  35  1.238   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.179   0.735   0.353   0.024   0.025   0.043
  39  1.181   0.725   0.361   0.029   0.030   0.036
  40  1.178   0.752   0.339   0.023   0.024   0.040
  41  1.238   0.847   0.288   0.025   0.041   0.036
  42  1.237   0.836   0.297   0.033   0.035   0.037
  43  1.244   0.845   0.288   0.037   0.037   0.037
  44  1.241   0.856   0.282   0.024   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.029   0.037   0.035
  47  1.242   0.840   0.290   0.033   0.042   0.036
  48  1.240   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.033   0.034   0.032
  51  1.171   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.618   0.325   0.736   0.726   0.845   0.366   0.460   0.411   0.624
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.065   1.238   0.387   1.336   1.667   0.950   0.050   0.040   0.136
              0.088   0.033   0.028   0.049   0.062
  28  6.073   1.251   0.371   1.072   1.408   1.572   0.092   0.049   0.015
              0.050   0.054   0.046   0.035   0.059
  29  6.075   1.250   0.371   0.982   1.369   1.703   0.115   0.038   0.003
              0.049   0.065   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   23.  Mean atomic displacement =    0.0108

                     ====================================
                        Begin CG opt. move =     56
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74586077   10.25621749    8.87693215   1       1  C
    0.63387195    8.86661707    9.00562826   1       2  C
   -0.39658918   11.09814400    8.86562452   1       3  C
   -0.63640589    8.26331726    9.16694300   1       4  C
   -1.69315770   10.49039506    8.84258098   1       5  C
   -1.78951182    9.08390672    9.05750556   1       6  C
   -2.85540641   11.25115537    8.56569200   3       7  N
   -4.10065872   10.95405789    9.15466755   1       8  C
   -3.37552880    8.26553981    9.05252835   4       9  S
   -4.44473416    9.61607022    9.49255393   1      10  C
   -5.06532187   11.96606354    9.37789931   1      11  C
   -6.33990448   11.65561036    9.89279988   1      12  C
   -5.69678619    9.31958053   10.06573577   1      13  C
   -6.65877752   10.33315269   10.24706765   1      14  C
   -2.80639805   12.36901363    7.62782485   1      15  C
   -0.74692779    6.78728127    9.40206307   1      16  C
   -0.22741144    5.85621192    8.47509318   1      17  C
   -1.34545761    6.27633338   10.58409697   1      18  C
   -0.30636594    4.46792409    8.69764820   1      19  C
   -1.42291643    4.89742074   10.82256225   1      20  C
   -0.91540534    3.96846022    9.87345911   1      21  C
   -0.19358298   12.57620726    8.96289585   1      22  C
   -0.87597021   13.33333270    9.94836225   1      23  C
    0.73458344   13.26422102    8.13964814   1      24  C
   -0.66219399   14.71656314   10.09946487   1      25  C
    0.95689088   14.64291935    8.27738343   1      26  C
    0.25431533   15.39333268    9.25767087   1      27  C
    0.60558210   17.13295583    9.33433435   4      28  S
   -1.10006408    2.24900458   10.27282559   4      29  S
   -0.44667573   17.70893443   10.69518311   1      30  C
   -0.39761763    1.40639866    8.82832811   1      31  C
    1.74390105   10.72870611    8.85337761   2      32  H
    1.53802386    8.23252617    9.05097771   2      33  H
   -4.81707592   13.01283933    9.13330205   2      34  H
   -7.08258295   12.46479194   10.02291192   2      35  H
   -5.92580083    8.27178902   10.32997062   2      36  H
   -7.65080402   10.08682714   10.66278428   2      37  H
   -1.92875633   12.24205594    6.96317418   2      38  H
   -2.72040410   13.36991856    8.11197777   2      39  H
   -3.72853504   12.35014205    7.00594033   2      40  H
    0.23855032    6.22549076    7.54274939   2      41  H
   -1.74457981    6.98035462   11.33591869   2      42  H
    0.10913927    3.77661590    7.94356295   2      43  H
   -1.87201037    4.52510717   11.76241398   2      44  H
   -1.58323493   12.82673908   10.63174172   2      45  H
    1.28194196   12.70962279    7.35419898   2      46  H
   -1.20050652   15.25718411   10.89657706   2      47  H
    1.68364678   15.15361714    7.61732836   2      48  H
   -1.52530261   17.55383237   10.47697590   2      49  H
   -0.17429799   17.22737196   11.65892883   2      50  H
   -0.26198669   18.80003846   10.78531382   2      51  H
    0.68423458    1.62874170    8.70473792   2      52  H
   -0.95217087    1.65536332    7.89771203   2      53  H
   -0.51252321    0.31938886    9.02663434   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    57
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     156:  171    1:   30   36:   44
          56       1:    8    1:   36   45:   51
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55697

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1796    -5649.1370    -5649.1370  0.00300 -3.1916
   scf:    2    -5649.1820    -5649.1780    -5649.1780  0.00531 -3.1316
   scf:    3    -5649.1792    -5649.1576    -5649.1576  0.00183 -3.1668
   scf:    4    -5649.1791    -5649.1768    -5649.1768  0.00082 -3.1823
   scf:    5    -5649.1791    -5649.1780    -5649.1780  0.00037 -3.1805
   scf:    6    -5649.1791    -5649.1790    -5649.1790  0.00013 -3.1765
   scf:    7    -5649.1791    -5649.1791    -5649.1791  0.00012 -3.1764
   scf:    8    -5649.1791    -5649.1796    -5649.1796  0.00007 -3.1777

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00007337
SCF cycle converged after    8 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1791

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.017482    0.024571    0.020141
----------------------------------------
   Max    0.082441
   Res    0.024490    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.082441    constrained

Stress-tensor-Voigt (kbar):        0.00        0.04        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.7297
Target enthalpy (eV/cell)    -5649.1791
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.422   0.752   0.164   0.527   0.193   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.364   0.760   0.223   0.568   0.195   0.665
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.440   0.546   0.454   0.714   0.450   0.476   0.245   0.493
              0.049   0.030   0.007   0.035   0.047
   4  3.990   0.433   0.548   0.473   0.691   0.493   0.461   0.249   0.465
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.522   0.491   0.560   0.740   0.588   0.407   0.243   0.360
              0.064   0.038   0.014   0.056   0.069
   6  3.943   0.394   0.580   0.378   0.708   0.271   0.558   0.267   0.607
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.510   0.496   0.498   0.701   0.623   0.484   0.254   0.309
              0.066   0.040   0.030   0.048   0.058
  10  3.906   0.371   0.588   0.318   0.622   0.382   0.573   0.333   0.538
              0.049   0.041   0.022   0.027   0.042
  11  3.806   0.302   0.603   0.136   0.703   0.495   0.724   0.259   0.465
              0.032   0.015   0.011   0.024   0.037
  12  3.773   0.282   0.613   0.280   0.698   0.339   0.625   0.240   0.566
              0.047   0.022   0.015   0.018   0.027
  13  3.807   0.300   0.602   0.132   0.695   0.537   0.735   0.252   0.428
              0.028   0.014   0.013   0.027   0.045
  14  3.777   0.275   0.616   0.474   0.651   0.196   0.478   0.283   0.676
              0.034   0.031   0.007   0.013   0.042
  15  3.527  -0.078   0.824   0.375   0.278   0.092   0.510   0.576   0.793
              0.017   0.028   0.034   0.032   0.046
  16  3.944   0.408   0.562   0.455   0.480   0.612   0.478   0.455   0.317
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.301   0.608   0.446   0.248   0.627   0.511   0.630   0.298
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.299   0.612   0.324   0.336   0.614   0.597   0.568   0.303
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.605   0.358   0.378   0.659   0.573   0.534   0.293
              0.029   0.043   0.024   0.013   0.015
  20  3.812   0.303   0.600   0.472   0.257   0.644   0.489   0.624   0.299
              0.033   0.037   0.024   0.010   0.019
  21  3.890   0.374   0.590   0.270   0.427   0.593   0.609   0.506   0.332
              0.045   0.047   0.044   0.024   0.029
  22  3.940   0.408   0.568   0.456   0.501   0.561   0.477   0.420   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.304   0.614   0.408   0.405   0.437   0.532   0.494   0.457
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.310   0.603   0.390   0.384   0.529   0.547   0.510   0.396
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.296   0.603   0.429   0.402   0.564   0.519   0.506   0.376
              0.034   0.037   0.019   0.011   0.025
  26  3.810   0.304   0.600   0.436   0.473   0.462   0.513   0.448   0.449
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.375   0.589   0.277   0.498   0.522   0.599   0.436   0.406
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.157   0.882   0.101   0.217   0.169   0.749   0.631   0.683
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.157   0.882   0.127   0.234   0.129   0.720   0.614   0.727
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.843   0.290   0.043   0.037   0.026
  35  1.238   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.179   0.735   0.353   0.024   0.025   0.043
  39  1.181   0.726   0.361   0.029   0.030   0.036
  40  1.178   0.751   0.340   0.023   0.024   0.040
  41  1.237   0.848   0.287   0.025   0.041   0.036
  42  1.238   0.836   0.297   0.033   0.035   0.037
  43  1.244   0.845   0.288   0.037   0.037   0.037
  44  1.241   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.827   0.298   0.028   0.036   0.040
  46  1.230   0.832   0.297   0.029   0.037   0.035
  47  1.242   0.840   0.290   0.033   0.042   0.036
  48  1.240   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.033   0.034   0.032
  51  1.171   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.729   0.349   0.032   0.032   0.036
  53  1.176   0.729   0.349   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.619   0.327   0.735   0.729   0.845   0.367   0.459   0.411   0.623
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.066   1.239   0.386   1.336   1.669   0.951   0.050   0.039   0.135
              0.088   0.033   0.028   0.049   0.062
  28  6.074   1.250   0.371   1.072   1.410   1.570   0.092   0.049   0.015
              0.050   0.054   0.046   0.035   0.059
  29  6.074   1.250   0.371   0.981   1.369   1.702   0.115   0.038   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     57
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74743678   10.25598570    8.88753665   1       1  C
    0.63057763    8.86822175    9.01583930   1       2  C
   -0.39732119   11.09871352    8.86716982   1       3  C
   -0.63910334    8.26512766    9.16865901   1       4  C
   -1.69339310   10.49282955    8.83560897   1       5  C
   -1.79034015    9.08540742    9.05091602   1       6  C
   -2.85609601   11.24859642    8.55327684   3       7  N
   -4.10195416   10.95421190    9.14890055   1       8  C
   -3.37757379    8.26250280    9.03875057   4       9  S
   -4.44643297    9.61519134    9.48533430   1      10  C
   -5.06424171   11.96626458    9.37716560   1      11  C
   -6.33370337   11.65552491    9.90168102   1      12  C
   -5.69472428    9.31610215   10.06316661   1      13  C
   -6.65146376   10.33197876   10.25412304   1      14  C
   -2.80820772   12.36841221    7.61560632   1      15  C
   -0.75172809    6.78699665    9.40121507   1      16  C
   -0.22981294    5.85759992    8.47532876   1      17  C
   -1.35291819    6.27522243   10.58220422   1      18  C
   -0.30566820    4.47031210    8.69476744   1      19  C
   -1.42419757    4.89669178   10.82154204   1      20  C
   -0.91335825    3.96683086    9.87239488   1      21  C
   -0.19526468   12.57754344    8.96015980   1      22  C
   -0.88010882   13.33170497    9.94660391   1      23  C
    0.73135917   13.26575301    8.14137196   1      24  C
   -0.66396101   14.71874303   10.10286577   1      25  C
    0.95711346   14.64290971    8.27870805   1      26  C
    0.25461938   15.39425995    9.25969715   1      27  C
    0.61139717   17.13234048    9.34008755   4      28  S
   -1.09747337    2.24926178   10.27267186   4      29  S
   -0.44408066   17.71288025   10.69582919   1      30  C
   -0.39519420    1.40335831    8.82892114   1      31  C
    1.74453566   10.72994189    8.87137607   2      32  H
    1.53614239    8.23263604    9.06980024   2      33  H
   -4.81779313   13.01575949    9.13552882   2      34  H
   -7.07456339   12.46522980   10.04133447   2      35  H
   -5.92539870    8.27107479   10.32403609   2      36  H
   -7.64080547   10.08739507   10.67890364   2      37  H
   -1.93982982   12.23838773    6.94335495   2      38  H
   -2.71573775   13.36949650    8.09439474   2      39  H
   -3.73251689   12.35449385    6.99938268   2      40  H
    0.23688247    6.22963558    7.54145227   2      41  H
   -1.75413529    6.97868825   11.33252885   2      42  H
    0.11521764    3.77900952    7.94392891   2      43  H
   -1.86569633    4.52190340   11.76299916   2      44  H
   -1.59010227   12.82969752   10.63127610   2      45  H
    1.27630040   12.70954821    7.35261721   2      46  H
   -1.19766506   15.25700999   10.90284508   2      47  H
    1.68499936   15.15216522    7.62132405   2      48  H
   -1.52082621   17.55612654   10.47438545   2      49  H
   -0.17384973   17.23461262   11.66085598   2      50  H
   -0.26284363   18.80462111   10.78608462   2      51  H
    0.68705651    1.62451651    8.70566634   2      52  H
   -0.94976447    1.65399318    7.89877208   2      53  H
   -0.51117959    0.31571470    9.02562172   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    58
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      19:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25     171:  180   61:  180    1:   36
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     170:  180   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     159:  169   29:   51   45:   52
          41       1:   11   69:  180    1:   35
          42       1:    7   68:  180   36:   44
          43       1:   18   35:   50   38:   44
          44       1:   74   95:  180   56:  180
          45      10:  150   51:   68    1:   35
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53     151:  170   61:  180    1:   36
          54     156:  174    1:   30    1:   35
          55     156:  171    1:   30   36:   44
          56       1:    8    1:   36   45:   51
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55666

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1764    -5649.1051    -5649.1051  0.00492 -3.1761
   scf:    2    -5649.1829    -5649.1721    -5649.1721  0.00790 -3.0678
   scf:    3    -5649.1754    -5649.1389    -5649.1389  0.00287 -3.1316
   scf:    4    -5649.1752    -5649.1710    -5649.1710  0.00136 -3.1564
   scf:    5    -5649.1751    -5649.1726    -5649.1726  0.00080 -3.1561
   scf:    6    -5649.1751    -5649.1748    -5649.1748  0.00022 -3.1485
   scf:    7    -5649.1751    -5649.1749    -5649.1749  0.00019 -3.1485
   scf:    8    -5649.1750    -5649.1757    -5649.1757  0.00010 -3.1504
   scf:    9    -5649.1750    -5649.1757    -5649.1757  0.00009 -3.1505

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009229
SCF cycle converged after    9 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1750

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.022009    0.031864    0.024856
----------------------------------------
   Max    0.278343
   Res    0.076018    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.278343    constrained

Stress-tensor-Voigt (kbar):        0.00        0.05        0.00       -0.00        0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.8699
Target enthalpy (eV/cell)    -5649.1750
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.422   0.752   0.164   0.528   0.193   0.707
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.606   0.365   0.759   0.223   0.568   0.196   0.665
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.440   0.545   0.454   0.716   0.451   0.476   0.244   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.990   0.432   0.548   0.472   0.690   0.494   0.462   0.250   0.465
              0.054   0.028   0.009   0.038   0.048
   5  4.150   0.521   0.491   0.559   0.739   0.590   0.407   0.243   0.359
              0.063   0.038   0.015   0.056   0.069
   6  3.943   0.396   0.579   0.379   0.709   0.272   0.557   0.266   0.605
              0.049   0.036   0.006   0.040   0.049
   8  4.114   0.509   0.496   0.498   0.701   0.621   0.484   0.254   0.309
              0.066   0.040   0.030   0.047   0.058
  10  3.906   0.372   0.587   0.318   0.622   0.385   0.573   0.333   0.536
              0.049   0.040   0.022   0.027   0.042
  11  3.806   0.302   0.603   0.135   0.702   0.497   0.724   0.260   0.464
              0.032   0.015   0.011   0.023   0.037
  12  3.773   0.282   0.613   0.279   0.696   0.341   0.626   0.242   0.564
              0.047   0.022   0.016   0.017   0.027
  13  3.807   0.297   0.603   0.129   0.694   0.537   0.738   0.253   0.428
              0.028   0.014   0.014   0.026   0.045
  14  3.776   0.276   0.616   0.474   0.647   0.200   0.479   0.286   0.672
              0.034   0.031   0.007   0.013   0.042
  15  3.526  -0.081   0.825   0.373   0.277   0.093   0.512   0.577   0.793
              0.017   0.028   0.034   0.032   0.046
  16  3.944   0.409   0.562   0.455   0.481   0.611   0.478   0.455   0.317
              0.030   0.050   0.041   0.025   0.030
  17  3.801   0.302   0.607   0.445   0.249   0.627   0.512   0.629   0.299
              0.036   0.037   0.025   0.011   0.022
  18  3.785   0.298   0.612   0.324   0.337   0.613   0.598   0.567   0.304
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.605   0.358   0.381   0.657   0.574   0.532   0.294
              0.029   0.043   0.023   0.013   0.015
  20  3.811   0.302   0.601   0.471   0.255   0.647   0.490   0.626   0.296
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.375   0.590   0.270   0.427   0.593   0.609   0.505   0.332
              0.045   0.047   0.044   0.024   0.029
  22  3.941   0.407   0.569   0.456   0.501   0.559   0.477   0.420   0.371
              0.035   0.047   0.036   0.024   0.039
  23  3.786   0.306   0.614   0.411   0.405   0.437   0.529   0.493   0.457
              0.034   0.036   0.023   0.015   0.025
  24  3.800   0.310   0.603   0.389   0.382   0.530   0.547   0.512   0.395
              0.036   0.036   0.020   0.012   0.027
  25  3.821   0.297   0.603   0.430   0.400   0.568   0.517   0.507   0.373
              0.034   0.037   0.019   0.011   0.025
  26  3.810   0.303   0.600   0.436   0.474   0.460   0.513   0.448   0.451
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.376   0.588   0.277   0.498   0.522   0.599   0.436   0.406
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.159   0.883   0.101   0.216   0.170   0.749   0.632   0.683
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.156   0.882   0.127   0.236   0.129   0.720   0.613   0.727
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.843   0.289   0.043   0.037   0.026
  35  1.238   0.862   0.274   0.035   0.035   0.033
  36  1.243   0.858   0.281   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.179   0.735   0.353   0.024   0.025   0.042
  39  1.182   0.726   0.361   0.029   0.030   0.036
  40  1.177   0.750   0.341   0.023   0.024   0.040
  41  1.237   0.848   0.287   0.025   0.041   0.036
  42  1.238   0.836   0.297   0.033   0.035   0.037
  43  1.244   0.846   0.288   0.037   0.037   0.037
  44  1.242   0.857   0.282   0.025   0.042   0.036
  45  1.230   0.828   0.298   0.028   0.036   0.040
  46  1.230   0.833   0.296   0.029   0.037   0.035
  47  1.243   0.841   0.291   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.728   0.349   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.033   0.034   0.032
  51  1.171   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.729   0.348   0.032   0.032   0.036
  53  1.176   0.729   0.349   0.032   0.035   0.032
  54  1.172   0.739   0.337   0.034   0.029   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.621   0.329   0.734   0.733   0.845   0.368   0.457   0.410   0.621
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.067   1.242   0.385   1.336   1.671   0.953   0.050   0.038   0.134
              0.088   0.033   0.028   0.049   0.061
  28  6.074   1.250   0.372   1.072   1.412   1.568   0.092   0.049   0.015
              0.050   0.054   0.046   0.035   0.059
  29  6.074   1.249   0.372   0.981   1.369   1.701   0.115   0.039   0.004
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     58
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74586660   10.25621663    8.87697133   1       1  C
    0.63385978    8.86662300    9.00566600   1       2  C
   -0.39659188   11.09814611    8.86563023   1       3  C
   -0.63641585    8.26332395    9.16694934   1       4  C
   -1.69315857   10.49040405    8.84255522   1       5  C
   -1.78951488    9.08391226    9.05748121   1       6  C
   -2.85540896   11.25114591    8.56564612   3       7  N
   -4.10066350   10.95405846    9.15464624   1       8  C
   -3.37553636    8.26552859    9.05247744   4       9  S
   -4.44474044    9.61606697    9.49252725   1      10  C
   -5.06531788   11.96606429    9.37789660   1      11  C
   -6.33988157   11.65561004    9.89283270   1      12  C
   -5.69677858    9.31956767   10.06572627   1      13  C
   -6.65875050   10.33314835   10.24709372   1      14  C
   -2.80640474   12.36901141    7.62777970   1      15  C
   -0.74694553    6.78728022    9.40205993   1      16  C
   -0.22742031    5.85621705    8.47509406   1      17  C
   -1.34548518    6.27632928   10.58408998   1      18  C
   -0.30636336    4.46793291    8.69763756   1      19  C
   -1.42292116    4.89741804   10.82255848   1      20  C
   -0.91539778    3.96845420    9.87345517   1      21  C
   -0.19358919   12.57621220    8.96288574   1      22  C
   -0.87598550   13.33332668    9.94835575   1      23  C
    0.73457153   13.26422668    8.13965451   1      24  C
   -0.66220052   14.71657120   10.09947744   1      25  C
    0.95689170   14.64291931    8.27738833   1      26  C
    0.25431645   15.39333611    9.25767836   1      27  C
    0.60560358   17.13295355    9.33435561   4      28  S
   -1.10005451    2.24900553   10.27282503   4      29  S
   -0.44666614   17.70894901   10.69518550   1      30  C
   -0.39760867    1.40638742    8.82833030   1      31  C
    1.74390340   10.72871068    8.85344411   2      32  H
    1.53801691    8.23252658    9.05104727   2      33  H
   -4.81707857   13.01285012    9.13331028   2      34  H
   -7.08255332   12.46479356   10.02298000   2      35  H
   -5.92579935    8.27178638   10.32994869   2      36  H
   -7.65076707   10.08682924   10.66284384   2      37  H
   -1.92879725   12.24204238    6.96310094   2      38  H
   -2.72038686   13.36991700    8.11191279   2      39  H
   -3.72854975   12.35015813    7.00591610   2      40  H
    0.23854416    6.22550608    7.54274459   2      41  H
   -1.74461512    6.98034847   11.33590616   2      42  H
    0.10916173    3.77662475    7.94356431   2      43  H
   -1.87198703    4.52509533   11.76241614   2      44  H
   -1.58326031   12.82675001   10.63174000   2      45  H
    1.28192112   12.70962251    7.35419313   2      46  H
   -1.20049602   15.25718346   10.89660022   2      47  H
    1.68365178   15.15361178    7.61734313   2      48  H
   -1.52528607   17.55384085   10.47696633   2      49  H
   -0.17429633   17.22739871   11.65893595   2      50  H
   -0.26198986   18.80005539   10.78531667   2      51  H
    0.68424501    1.62872608    8.70474136   2      52  H
   -0.95216197    1.65535825    7.89771594   2      53  H
   -0.51251824    0.31937528    9.02663059   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    59
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      20:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36       1:   19   35:   50   38:   44
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45     151:  171   61:  180    1:   36
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53      10:  150   51:   68    1:   35
          54     156:  174    1:   30    1:   35
          55     156:  171    1:   30   36:   44
          56       1:    8    1:   36   45:   51
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55697

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1804    -5649.2438    -5649.2438  0.01291 -3.1523
   scf:    2    -5649.1867    -5649.1762    -5649.1762  0.00794 -3.2621
   scf:    3    -5649.1797    -5649.2077    -5649.2077  0.00583 -3.2027
   scf:    4    -5649.1792    -5649.1807    -5649.1807  0.00121 -3.1688
   scf:    5    -5649.1791    -5649.1793    -5649.1793  0.00089 -3.1748
   scf:    6    -5649.1791    -5649.1785    -5649.1785  0.00021 -3.1792
   scf:    7    -5649.1791    -5649.1786    -5649.1786  0.00019 -3.1789
   scf:    8    -5649.1791    -5649.1792    -5649.1792  0.00007 -3.1776

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00006832
SCF cycle converged after    8 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1791

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.017338    0.026210    0.021188
----------------------------------------
   Max    0.083220
   Res    0.024538    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.083220    constrained

Stress-tensor-Voigt (kbar):        0.00        0.04        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.7240
Target enthalpy (eV/cell)    -5649.1791
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.422   0.752   0.164   0.527   0.193   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.364   0.760   0.223   0.568   0.195   0.665
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.440   0.546   0.454   0.714   0.450   0.476   0.245   0.493
              0.049   0.030   0.007   0.034   0.047
   4  3.990   0.433   0.548   0.473   0.691   0.493   0.461   0.249   0.465
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.522   0.491   0.560   0.740   0.588   0.407   0.243   0.360
              0.064   0.038   0.014   0.056   0.069
   6  3.943   0.394   0.580   0.378   0.708   0.271   0.558   0.267   0.607
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.510   0.496   0.498   0.701   0.623   0.484   0.254   0.309
              0.066   0.040   0.030   0.048   0.058
  10  3.906   0.371   0.588   0.318   0.622   0.382   0.573   0.333   0.538
              0.049   0.041   0.022   0.027   0.042
  11  3.806   0.302   0.603   0.136   0.703   0.495   0.724   0.259   0.465
              0.032   0.015   0.011   0.024   0.037
  12  3.773   0.282   0.613   0.280   0.698   0.339   0.625   0.240   0.566
              0.047   0.022   0.015   0.018   0.027
  13  3.807   0.300   0.602   0.132   0.695   0.537   0.735   0.252   0.428
              0.028   0.014   0.013   0.027   0.045
  14  3.777   0.275   0.616   0.474   0.651   0.196   0.478   0.283   0.676
              0.034   0.031   0.007   0.013   0.042
  15  3.527  -0.078   0.824   0.375   0.278   0.092   0.510   0.576   0.793
              0.017   0.028   0.034   0.032   0.046
  16  3.944   0.408   0.562   0.455   0.480   0.612   0.478   0.455   0.317
              0.030   0.050   0.041   0.025   0.030
  17  3.800   0.301   0.608   0.446   0.248   0.627   0.511   0.630   0.298
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.299   0.612   0.324   0.336   0.614   0.597   0.568   0.303
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.605   0.358   0.378   0.659   0.573   0.534   0.293
              0.029   0.043   0.024   0.013   0.015
  20  3.812   0.303   0.600   0.472   0.257   0.644   0.489   0.624   0.299
              0.033   0.037   0.024   0.010   0.019
  21  3.890   0.374   0.590   0.270   0.427   0.593   0.609   0.506   0.332
              0.045   0.047   0.044   0.024   0.029
  22  3.940   0.408   0.568   0.456   0.501   0.561   0.477   0.420   0.369
              0.035   0.047   0.036   0.025   0.039
  23  3.786   0.304   0.614   0.408   0.405   0.437   0.532   0.494   0.457
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.310   0.603   0.390   0.384   0.529   0.547   0.510   0.396
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.296   0.603   0.429   0.402   0.564   0.519   0.506   0.376
              0.034   0.037   0.019   0.011   0.025
  26  3.810   0.304   0.600   0.436   0.473   0.462   0.513   0.448   0.449
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.375   0.589   0.277   0.498   0.522   0.599   0.436   0.406
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.157   0.882   0.101   0.217   0.169   0.749   0.631   0.683
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.157   0.882   0.127   0.234   0.129   0.720   0.614   0.727
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.843   0.290   0.043   0.037   0.026
  35  1.238   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.179   0.735   0.353   0.024   0.025   0.043
  39  1.181   0.726   0.361   0.029   0.030   0.036
  40  1.178   0.751   0.340   0.023   0.024   0.040
  41  1.237   0.848   0.287   0.025   0.041   0.036
  42  1.238   0.836   0.297   0.033   0.035   0.037
  43  1.244   0.845   0.288   0.037   0.037   0.037
  44  1.241   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.827   0.298   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.029   0.037   0.035
  47  1.242   0.840   0.290   0.033   0.042   0.036
  48  1.240   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.033   0.034   0.032
  51  1.171   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.729   0.349   0.032   0.032   0.036
  53  1.176   0.729   0.349   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.619   0.327   0.735   0.729   0.845   0.367   0.459   0.411   0.623
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.066   1.239   0.386   1.336   1.669   0.951   0.050   0.039   0.135
              0.088   0.033   0.028   0.049   0.062
  28  6.074   1.250   0.371   1.072   1.410   1.570   0.092   0.049   0.015
              0.050   0.054   0.046   0.035   0.059
  29  6.074   1.250   0.371   0.981   1.369   1.702   0.115   0.038   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   24.  Mean atomic displacement =    0.0108

                     ====================================
                        Begin CG opt. move =     59
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74545960   10.25736601    8.88379882   1       1  C
    0.63299266    8.86687655    9.01206973   1       2  C
   -0.39629840   11.09869219    8.86655188   1       3  C
   -0.63837031    8.26417243    9.16802507   1       4  C
   -1.69319698   10.49167777    8.83843521   1       5  C
   -1.79086315    9.08455405    9.05374415   1       6  C
   -2.85671298   11.24929372    8.55760028   3       7  N
   -4.10126929   10.95269862    9.15147600   1       8  C
   -3.37700512    8.26534164    9.04369480   4       9  S
   -4.44436361    9.61464242    9.48780451   1      10  C
   -5.06507757   11.96778486    9.37733426   1      11  C
   -6.33610228   11.65647809    9.89886040   1      12  C
   -5.69532488    9.31804603   10.06324370   1      13  C
   -6.65407677   10.33358282   10.25223633   1      14  C
   -2.80742755   12.36674650    7.62069021   1      15  C
   -0.75068562    6.78748493    9.40202086   1      16  C
   -0.22779566    5.85743155    8.47380030   1      17  C
   -1.34996655    6.27556376   10.58334815   1      18  C
   -0.30639075    4.46806306    8.69669708   1      19  C
   -1.42255850    4.89635391   10.82111129   1      20  C
   -0.91334916    3.96908145    9.87209351   1      21  C
   -0.19576253   12.57672862    8.96259111   1      22  C
   -0.87860727   13.33402822    9.94768825   1      23  C
    0.73345241   13.26538042    8.13916956   1      24  C
   -0.66183574   14.71535515   10.10043239   1      25  C
    0.95593249   14.64334962    8.27959138   1      26  C
    0.25496388   15.39449890    9.25964884   1      27  C
    0.61013108   17.13205550    9.33705284   4      28  S
   -1.09878838    2.24920085   10.27390583   4      29  S
   -0.44530550   17.71120959   10.69573226   1      30  C
   -0.39609021    1.40451246    8.82871535   1      31  C
    1.74488534   10.72922019    8.86497974   2      32  H
    1.53665748    8.23339539    9.06291281   2      33  H
   -4.81793923   13.01515389    9.13465936   2      34  H
   -7.07653184   12.46382798   10.03464819   2      35  H
   -5.92595921    8.27042288   10.32657339   2      36  H
   -7.64509905   10.08677659   10.67297964   2      37  H
   -1.93425331   12.24020218    6.95004047   2      38  H
   -2.71700907   13.36995938    8.10139047   2      39  H
   -3.73208058   12.35279097    7.00141307   2      40  H
    0.23755942    6.22836286    7.54181567   2      41  H
   -1.75089848    6.97970914   11.33406923   2      42  H
    0.11246811    3.77923750    7.94381453   2      43  H
   -1.86903899    4.52353704   11.76214984   2      44  H
   -1.58734144   12.82758250   10.63069273   2      45  H
    1.27813354   12.70942824    7.35385647   2      46  H
   -1.19965547   15.25685758   10.89991110   2      47  H
    1.68362310   15.15202327    7.61989210   2      48  H
   -1.52296492   17.55485064   10.47586217   2      49  H
   -0.17453615   17.23147432   11.66065548   2      50  H
   -0.26157884   18.80300194   10.78478182   2      51  H
    0.68617510    1.62624722    8.70474455   2      52  H
   -0.95017958    1.65467060    7.89796862   2      53  H
   -0.51192907    0.31767877    9.02657075   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    60
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      19:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25     171:  180   61:  180    1:   36
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     170:  180   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     159:  169   29:   51   45:   52
          41       1:   11   69:  180    1:   35
          42       1:    7   68:  180   36:   44
          43       1:   18   35:   50   38:   44
          44       1:   74   95:  180   56:  180
          45      10:  150   51:   68    1:   35
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53     151:  170   61:  180    1:   36
          54     156:  174    1:   30    1:   35
          55     156:  171    1:   30   36:   44
          56       1:    8    1:   36   45:   51
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55686

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1811    -5649.1372    -5649.1372  0.00258 -3.1836
   scf:    2    -5649.1822    -5649.1802    -5649.1802  0.00276 -3.1321
   scf:    3    -5649.1810    -5649.1653    -5649.1653  0.00123 -3.1557
   scf:    4    -5649.1808    -5649.1793    -5649.1793  0.00070 -3.1755
   scf:    5    -5649.1808    -5649.1804    -5649.1804  0.00013 -3.1723
   scf:    6    -5649.1808    -5649.1806    -5649.1806  0.00010 -3.1718
   scf:    7    -5649.1808    -5649.1812    -5649.1812  0.00008 -3.1715

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008094
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1808

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.023983    0.029176    0.022648
----------------------------------------
   Max    0.067091
   Res    0.020595    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.067091    constrained

Stress-tensor-Voigt (kbar):        0.01        0.04        0.00        0.00        0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.8670
Target enthalpy (eV/cell)    -5649.1808
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.423   0.752   0.164   0.526   0.193   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.364   0.760   0.222   0.568   0.194   0.665
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.439   0.546   0.454   0.714   0.450   0.476   0.245   0.493
              0.049   0.030   0.007   0.034   0.047
   4  3.990   0.433   0.548   0.473   0.691   0.493   0.461   0.249   0.465
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.522   0.491   0.559   0.740   0.588   0.407   0.243   0.359
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.395   0.580   0.378   0.709   0.271   0.558   0.267   0.606
              0.049   0.036   0.006   0.040   0.049
   8  4.115   0.510   0.495   0.498   0.702   0.622   0.484   0.254   0.309
              0.066   0.040   0.030   0.047   0.057
  10  3.906   0.370   0.588   0.317   0.621   0.383   0.574   0.334   0.538
              0.049   0.041   0.022   0.027   0.042
  11  3.806   0.302   0.603   0.135   0.703   0.497   0.724   0.259   0.464
              0.032   0.015   0.011   0.023   0.037
  12  3.772   0.280   0.614   0.279   0.696   0.340   0.626   0.242   0.566
              0.047   0.022   0.016   0.017   0.027
  13  3.807   0.300   0.602   0.131   0.695   0.537   0.735   0.252   0.428
              0.028   0.014   0.014   0.026   0.045
  14  3.777   0.276   0.616   0.474   0.650   0.199   0.479   0.284   0.673
              0.034   0.031   0.007   0.013   0.042
  15  3.529  -0.076   0.823   0.375   0.278   0.094   0.511   0.576   0.792
              0.017   0.028   0.034   0.032   0.046
  16  3.944   0.409   0.562   0.455   0.480   0.612   0.478   0.455   0.317
              0.030   0.050   0.041   0.024   0.030
  17  3.800   0.302   0.608   0.445   0.249   0.628   0.511   0.630   0.297
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.299   0.612   0.324   0.337   0.613   0.597   0.567   0.303
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.359   0.378   0.657   0.573   0.535   0.295
              0.029   0.043   0.024   0.013   0.015
  20  3.812   0.303   0.600   0.472   0.256   0.644   0.490   0.625   0.298
              0.033   0.037   0.024   0.010   0.019
  21  3.890   0.373   0.590   0.271   0.427   0.593   0.608   0.506   0.333
              0.044   0.047   0.044   0.024   0.029
  22  3.940   0.408   0.568   0.456   0.501   0.561   0.476   0.419   0.369
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.305   0.614   0.409   0.405   0.437   0.532   0.493   0.458
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.310   0.603   0.389   0.383   0.530   0.548   0.511   0.395
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.297   0.602   0.430   0.402   0.566   0.518   0.506   0.375
              0.034   0.037   0.019   0.011   0.025
  26  3.810   0.303   0.600   0.437   0.473   0.461   0.513   0.449   0.450
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.375   0.589   0.276   0.498   0.522   0.600   0.436   0.406
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.157   0.882   0.102   0.217   0.170   0.748   0.631   0.683
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.156   0.882   0.127   0.235   0.129   0.720   0.613   0.727
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.843   0.290   0.043   0.037   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.179   0.735   0.353   0.024   0.025   0.042
  39  1.181   0.727   0.360   0.029   0.030   0.036
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.237   0.847   0.287   0.025   0.041   0.036
  42  1.238   0.836   0.296   0.033   0.035   0.037
  43  1.245   0.845   0.288   0.037   0.037   0.037
  44  1.241   0.856   0.282   0.025   0.042   0.036
  45  1.230   0.828   0.298   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.029   0.037   0.035
  47  1.242   0.841   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.033   0.034   0.032
  51  1.171   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.730   0.348   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.620   0.327   0.735   0.730   0.844   0.368   0.458   0.411   0.622
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.066   1.239   0.387   1.337   1.668   0.952   0.050   0.039   0.135
              0.088   0.033   0.028   0.049   0.062
  28  6.073   1.250   0.371   1.071   1.411   1.568   0.092   0.049   0.016
              0.050   0.054   0.046   0.035   0.059
  29  6.074   1.251   0.371   0.981   1.369   1.703   0.115   0.038   0.003
              0.049   0.065   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     60
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74480840   10.25920501    8.89472279   1       1  C
    0.63160527    8.86728223    9.02231571   1       2  C
   -0.39582882   11.09956593    8.86802653   1       3  C
   -0.64149745    8.26553000    9.16974624   1       4  C
   -1.69325844   10.49371571    8.83184320   1       5  C
   -1.79302038    9.08558090    9.04776484   1       6  C
   -2.85879943   11.24633023    8.54472693   3       7  N
   -4.10223855   10.95052288    9.14640361   1       8  C
   -3.37935514    8.26504254    9.02964258   4       9  S
   -4.44376068    9.61236313    9.48024811   1      10  C
   -5.06469306   11.97053778    9.37643453   1      11  C
   -6.33005544   11.65786696    9.90850471   1      12  C
   -5.69299897    9.31561141   10.05927159   1      13  C
   -6.64659880   10.33427797   10.26046449   1      14  C
   -2.80906405   12.36312266    7.60934703   1      15  C
   -0.75666977    6.78781247    9.40195835   1      16  C
   -0.22839622    5.85937475    8.47173029   1      17  C
   -1.35713673    6.27433893   10.58216122   1      18  C
   -0.30643458    4.46827131    8.69519231   1      19  C
   -1.42197824    4.89465131   10.81879578   1      20  C
   -0.91007137    3.97008505    9.86991484   1      21  C
   -0.19923986   12.57755490    8.96211971   1      22  C
   -0.88280210   13.33515069    9.94662024   1      23  C
    0.73166182   13.26722642    8.13839363   1      24  C
   -0.66125209   14.71340949   10.10196031   1      25  C
    0.95439775   14.64403812    8.28311626   1      26  C
    0.25599977   15.39635935    9.26280163   1      27  C
    0.61737508   17.13061860    9.34136840   4      28  S
   -1.09676257    2.24951336   10.27563511   4      29  S
   -0.44312848   17.71482651   10.69660707   1      30  C
   -0.39366067    1.40151251    8.82933143   1      31  C
    1.74645645   10.73003542    8.88343675   2      32  H
    1.53448239    8.23478549    9.08189769   2      33  H
   -4.81931628   13.01883992    9.13681789   2      34  H
   -7.06689747   12.46228304   10.05331730   2      35  H
   -5.92621500    8.26824128   10.32117290   2      36  H
   -7.63603021   10.08669235   10.68919693   2      37  H
   -1.94298302   12.23725785    6.92914372   2      38  H
   -2.71160462   13.37002717    8.08455476   2      39  H
   -3.73772991   12.35700350    6.99420822   2      40  H
    0.23598384    6.23293371    7.54032940   2      41  H
   -1.76095186    6.97868623   11.33113014   2      42  H
    0.11775831    3.78341792    7.94421489   2      43  H
   -1.86432211    4.52104378   11.76172375   2      44  H
   -1.59387125   12.82891450   10.62901710   2      45  H
    1.27207343   12.70911740    7.35331781   2      46  H
   -1.19831060   15.25633618   10.90520850   2      47  H
    1.68357720   15.14948166    7.62397046   2      48  H
   -1.51925109   17.55646630   10.47409552   2      49  H
   -0.17491987   17.23799530   11.66340673   2      50  H
   -0.26092121   18.80771642   10.78392607   2      51  H
    0.68926325    1.62228104    8.70474966   2      52  H
   -0.94700776    1.65357034    7.89837290   2      53  H
   -0.51098639    0.31496434    9.02647499   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    61
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      19:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25     171:  180   61:  180    1:   36
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     170:  180   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     159:  169   29:   51   45:   52
          41       1:   11   69:  180    1:   35
          42       1:    7   68:  180   36:   44
          43       1:   18   35:   50   38:   44
          44       1:   74   95:  180   56:  180
          45      10:  150   51:   68    1:   35
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53     151:  170   61:  180    1:   36
          54     156:  174    1:   30    1:   35
          55     156:  171    1:   30   36:   44
          56       1:    8    1:   36   45:   51
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55606

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1790    -5649.1051    -5649.1051  0.00412 -3.1857
   scf:    2    -5649.1827    -5649.1763    -5649.1763  0.00498 -3.0893
   scf:    3    -5649.1786    -5649.1489    -5649.1489  0.00211 -3.1366
   scf:    4    -5649.1782    -5649.1752    -5649.1752  0.00113 -3.1682
   scf:    5    -5649.1781    -5649.1768    -5649.1768  0.00045 -3.1654
   scf:    6    -5649.1781    -5649.1777    -5649.1777  0.00017 -3.1632
   scf:    7    -5649.1781    -5649.1785    -5649.1785  0.00017 -3.1624
   scf:    8    -5649.1781    -5649.1790    -5649.1790  0.00016 -3.1629
   scf:    9    -5649.1781    -5649.1791    -5649.1791  0.00014 -3.1635
   scf:   10    -5649.1781    -5649.1784    -5649.1784  0.00010 -3.1633
   scf:   11    -5649.1781    -5649.1783    -5649.1783  0.00009 -3.1633

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009338
SCF cycle converged after   11 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1781

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.025077    0.010952    0.020012
----------------------------------------
   Max    0.226233
   Res    0.060338    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.226233    constrained

Stress-tensor-Voigt (kbar):        0.01        0.05        0.01        0.00        0.00       -0.00
(Free)E + p*V (eV/cell)    -5650.0641
Target enthalpy (eV/cell)    -5649.1781
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.296   0.608   0.424   0.752   0.163   0.525   0.193   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.364   0.761   0.222   0.567   0.194   0.666
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.438   0.546   0.454   0.713   0.451   0.477   0.246   0.493
              0.049   0.030   0.007   0.034   0.047
   4  3.990   0.433   0.547   0.473   0.691   0.493   0.461   0.249   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.522   0.491   0.559   0.740   0.589   0.407   0.242   0.359
              0.063   0.037   0.015   0.056   0.069
   6  3.943   0.396   0.579   0.379   0.709   0.272   0.557   0.266   0.605
              0.049   0.036   0.006   0.040   0.049
   8  4.114   0.512   0.495   0.498   0.703   0.620   0.484   0.253   0.309
              0.066   0.040   0.030   0.047   0.057
  10  3.907   0.369   0.589   0.316   0.618   0.383   0.576   0.336   0.538
              0.049   0.041   0.022   0.027   0.042
  11  3.805   0.303   0.603   0.134   0.703   0.499   0.725   0.259   0.461
              0.032   0.015   0.012   0.023   0.037
  12  3.772   0.277   0.615   0.278   0.692   0.341   0.628   0.244   0.566
              0.047   0.023   0.016   0.017   0.027
  13  3.807   0.301   0.602   0.131   0.694   0.538   0.736   0.252   0.427
              0.028   0.014   0.014   0.026   0.044
  14  3.777   0.278   0.615   0.473   0.647   0.204   0.479   0.286   0.668
              0.034   0.031   0.007   0.013   0.042
  15  3.531  -0.072   0.820   0.374   0.278   0.096   0.511   0.576   0.790
              0.017   0.028   0.034   0.032   0.046
  16  3.944   0.411   0.562   0.456   0.481   0.611   0.477   0.454   0.317
              0.030   0.050   0.041   0.024   0.031
  17  3.799   0.303   0.608   0.445   0.249   0.629   0.511   0.628   0.296
              0.035   0.036   0.025   0.011   0.022
  18  3.785   0.298   0.612   0.324   0.339   0.613   0.598   0.565   0.304
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.288   0.606   0.360   0.378   0.653   0.572   0.535   0.297
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.600   0.472   0.254   0.645   0.490   0.627   0.297
              0.033   0.037   0.024   0.010   0.019
  21  3.890   0.373   0.590   0.272   0.426   0.592   0.607   0.507   0.333
              0.044   0.047   0.044   0.024   0.029
  22  3.939   0.409   0.568   0.455   0.502   0.560   0.476   0.419   0.369
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.305   0.614   0.409   0.406   0.436   0.532   0.493   0.459
              0.035   0.037   0.023   0.015   0.025
  24  3.798   0.309   0.604   0.387   0.383   0.533   0.549   0.511   0.393
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.299   0.602   0.430   0.402   0.567   0.517   0.505   0.374
              0.034   0.037   0.019   0.012   0.025
  26  3.810   0.303   0.600   0.438   0.472   0.459   0.512   0.450   0.452
              0.035   0.036   0.021   0.012   0.022
  27  3.894   0.374   0.589   0.276   0.498   0.522   0.601   0.437   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.156   0.882   0.103   0.217   0.171   0.747   0.631   0.682
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.155   0.881   0.128   0.236   0.130   0.719   0.612   0.726
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.237   0.846   0.288   0.027   0.035   0.041
  33  1.241   0.851   0.285   0.032   0.036   0.037
  34  1.238   0.843   0.290   0.043   0.037   0.026
  35  1.240   0.862   0.275   0.035   0.035   0.034
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.239   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.736   0.352   0.024   0.025   0.042
  39  1.182   0.729   0.359   0.029   0.029   0.036
  40  1.177   0.751   0.339   0.023   0.024   0.040
  41  1.237   0.847   0.287   0.025   0.041   0.036
  42  1.238   0.836   0.296   0.033   0.035   0.037
  43  1.245   0.846   0.288   0.036   0.037   0.038
  44  1.241   0.856   0.282   0.025   0.042   0.036
  45  1.230   0.828   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.029   0.037   0.035
  47  1.241   0.841   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.728   0.349   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.033   0.034   0.032
  51  1.171   0.738   0.337   0.034   0.030   0.032
  52  1.177   0.730   0.348   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.621   0.328   0.734   0.733   0.842   0.370   0.457   0.412   0.620
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.066   1.239   0.387   1.338   1.668   0.952   0.050   0.039   0.134
              0.088   0.033   0.028   0.049   0.062
  28  6.073   1.250   0.372   1.071   1.413   1.565   0.092   0.049   0.016
              0.050   0.054   0.045   0.035   0.059
  29  6.075   1.253   0.370   0.981   1.369   1.704   0.114   0.038   0.002
              0.049   0.065   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     61
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74540448   10.25752166    8.88472340   1       1  C
    0.63287523    8.86691089    9.01293693   1       2  C
   -0.39625865   11.09876614    8.86667669   1       3  C
   -0.63863499    8.26428733    9.16817075   1       4  C
   -1.69320219   10.49185026    8.83787728   1       5  C
   -1.79104573    9.08464096    9.05323807   1       6  C
   -2.85688958   11.24904290    8.55651070   3       7  N
   -4.10135133   10.95251447    9.15104668   1       8  C
   -3.37720402    8.26531633    9.04250544   4       9  S
   -4.44431258    9.61444950    9.48716495   1      10  C
   -5.06504502   11.96801786    9.37725811   1      11  C
   -6.33559049   11.65659564    9.89967668   1      12  C
   -5.69512802    9.31783997   10.06290751   1      13  C
   -6.65344385   10.33364166   10.25293274   1      14  C
   -2.80756606   12.36643979    7.61973015   1      15  C
   -0.75119211    6.78751265    9.40201557   1      16  C
   -0.22784649    5.85759602    8.47362510   1      17  C
   -1.35057342    6.27546009   10.58324769   1      18  C
   -0.30639446    4.46808069    8.69656972   1      19  C
   -1.42250939    4.89620981   10.82091531   1      20  C
   -0.91307174    3.96916640    9.87190911   1      21  C
   -0.19605684   12.57679856    8.96255121   1      22  C
   -0.87896231   13.33412323    9.94759785   1      23  C
    0.73330086   13.26553667    8.13910388   1      24  C
   -0.66178634   14.71519048   10.10056171   1      25  C
    0.95580259   14.64340789    8.27988972   1      26  C
    0.25505156   15.39465636    9.25991569   1      27  C
    0.61074420   17.13193388    9.33741810   4      28  S
   -1.09861692    2.24922730   10.27405219   4      29  S
   -0.44512124   17.71151572   10.69580630   1      30  C
   -0.39588458    1.40425855    8.82876749   1      31  C
    1.74501832   10.72928919    8.86654191   2      32  H
    1.53647338    8.23351304    9.06451966   2      33  H
   -4.81805578   13.01546587    9.13484206   2      34  H
   -7.07571640   12.46369722   10.03622831   2      35  H
   -5.92598086    8.27023823   10.32611630   2      36  H
   -7.64433148   10.08676946   10.67435225   2      37  H
   -1.93499218   12.23995298    6.94827181   2      38  H
   -2.71655165   13.36996511    8.09996553   2      39  H
   -3.73255873   12.35314751    7.00080326   2      40  H
    0.23742607    6.22874973    7.54168988   2      41  H
   -1.75174938    6.97962257   11.33382047   2      42  H
    0.11291586    3.77959133    7.94384842   2      43  H
   -1.86863976    4.52332602   11.76211377   2      44  H
   -1.58789411   12.82769524   10.63055091   2      45  H
    1.27762062   12.70940193    7.35381088   2      46  H
   -1.19954164   15.25681345   10.90035946   2      47  H
    1.68361921   15.15180816    7.62023728   2      48  H
   -1.52265059   17.55498739   10.47571265   2      49  H
   -0.17456863   17.23202625   11.66088834   2      50  H
   -0.26152318   18.80340096   10.78470940   2      51  H
    0.68643648    1.62591153    8.70474498   2      52  H
   -0.94991113    1.65457747    7.89800284   2      53  H
   -0.51184928    0.31744902    9.02656264   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    62
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      19:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25     171:  180   61:  180    1:   36
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     170:  180   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     159:  169   29:   51   45:   52
          41       1:   11   69:  180    1:   35
          42       1:    7   68:  180   36:   44
          43       1:   18   35:   50   38:   44
          44       1:   74   95:  180   56:  180
          45      10:  150   51:   68    1:   35
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53     151:  170   61:  180    1:   36
          54     156:  174    1:   30    1:   35
          55     156:  171    1:   30   36:   44
          56       1:    8    1:   36   45:   51
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55682

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1815    -5649.2433    -5649.2433  0.01561 -3.1550
   scf:    2    -5649.1841    -5649.1794    -5649.1794  0.00422 -3.2286
   scf:    3    -5649.1816    -5649.1964    -5649.1964  0.00400 -3.2005
   scf:    4    -5649.1809    -5649.1814    -5649.1814  0.00110 -3.1658
   scf:    5    -5649.1808    -5649.1805    -5649.1805  0.00022 -3.1712
   scf:    6    -5649.1808    -5649.1804    -5649.1804  0.00015 -3.1716
   scf:    7    -5649.1808    -5649.1811    -5649.1811  0.00013 -3.1707
   scf:    8    -5649.1808    -5649.1812    -5649.1812  0.00016 -3.1712
   scf:    9    -5649.1808    -5649.1812    -5649.1812  0.00015 -3.1715
   scf:   10    -5649.1808    -5649.1808    -5649.1808  0.00003 -3.1714

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00002894
SCF cycle converged after   10 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1808

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.023471    0.028623    0.022922
----------------------------------------
   Max    0.074724
   Res    0.022925    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.074724    constrained

Stress-tensor-Voigt (kbar):        0.01        0.04        0.00        0.00        0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.8725
Target enthalpy (eV/cell)    -5649.1808
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.423   0.752   0.164   0.526   0.193   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.364   0.760   0.222   0.568   0.194   0.665
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.439   0.546   0.454   0.714   0.450   0.476   0.245   0.493
              0.049   0.030   0.007   0.034   0.047
   4  3.990   0.433   0.548   0.473   0.691   0.493   0.461   0.249   0.465
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.522   0.491   0.559   0.740   0.588   0.407   0.242   0.359
              0.063   0.038   0.014   0.056   0.069
   6  3.943   0.395   0.580   0.378   0.709   0.271   0.558   0.267   0.606
              0.049   0.036   0.006   0.040   0.049
   8  4.115   0.511   0.495   0.498   0.702   0.622   0.484   0.254   0.309
              0.066   0.040   0.030   0.047   0.057
  10  3.906   0.370   0.588   0.317   0.621   0.383   0.575   0.334   0.538
              0.049   0.041   0.022   0.027   0.042
  11  3.806   0.302   0.603   0.135   0.703   0.497   0.724   0.259   0.463
              0.032   0.015   0.011   0.023   0.037
  12  3.772   0.280   0.614   0.279   0.695   0.340   0.627   0.242   0.566
              0.047   0.022   0.016   0.017   0.027
  13  3.807   0.300   0.602   0.131   0.695   0.538   0.736   0.252   0.428
              0.028   0.014   0.014   0.026   0.045
  14  3.777   0.276   0.616   0.474   0.649   0.199   0.479   0.284   0.672
              0.034   0.031   0.007   0.013   0.042
  15  3.529  -0.076   0.823   0.375   0.278   0.094   0.511   0.576   0.792
              0.017   0.028   0.034   0.032   0.046
  16  3.944   0.410   0.562   0.455   0.480   0.612   0.478   0.455   0.317
              0.030   0.050   0.041   0.024   0.030
  17  3.800   0.302   0.608   0.445   0.249   0.628   0.511   0.629   0.297
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.299   0.612   0.324   0.337   0.613   0.597   0.567   0.303
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.289   0.606   0.359   0.378   0.656   0.573   0.535   0.295
              0.029   0.043   0.024   0.013   0.015
  20  3.812   0.303   0.600   0.472   0.255   0.644   0.490   0.625   0.298
              0.033   0.037   0.024   0.010   0.019
  21  3.890   0.373   0.590   0.271   0.427   0.593   0.608   0.506   0.333
              0.044   0.047   0.044   0.024   0.029
  22  3.940   0.408   0.568   0.456   0.501   0.561   0.476   0.419   0.369
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.305   0.614   0.409   0.405   0.437   0.532   0.493   0.458
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.310   0.603   0.389   0.383   0.531   0.548   0.511   0.395
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.298   0.602   0.430   0.402   0.566   0.518   0.506   0.375
              0.034   0.037   0.019   0.011   0.025
  26  3.810   0.303   0.600   0.437   0.473   0.461   0.513   0.449   0.450
              0.035   0.036   0.020   0.012   0.022
  27  3.893   0.375   0.589   0.276   0.498   0.522   0.600   0.436   0.406
              0.044   0.043   0.039   0.021   0.042
  30  3.379  -0.157   0.882   0.102   0.217   0.170   0.748   0.631   0.683
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.156   0.881   0.127   0.235   0.129   0.720   0.613   0.726
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.843   0.290   0.043   0.037   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.179   0.735   0.353   0.024   0.025   0.042
  39  1.181   0.727   0.360   0.029   0.029   0.036
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.237   0.847   0.287   0.025   0.041   0.036
  42  1.238   0.836   0.296   0.033   0.035   0.037
  43  1.245   0.845   0.288   0.037   0.037   0.037
  44  1.241   0.856   0.282   0.025   0.042   0.036
  45  1.230   0.828   0.298   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.029   0.037   0.035
  47  1.242   0.841   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.175   0.727   0.350   0.033   0.034   0.032
  51  1.171   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.730   0.348   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.620   0.327   0.735   0.731   0.843   0.368   0.458   0.411   0.622
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.066   1.239   0.387   1.337   1.668   0.952   0.050   0.039   0.135
              0.088   0.033   0.028   0.049   0.062
  28  6.073   1.250   0.371   1.071   1.411   1.568   0.092   0.049   0.016
              0.050   0.054   0.046   0.035   0.059
  29  6.075   1.251   0.371   0.981   1.369   1.703   0.115   0.038   0.003
              0.049   0.065   0.050   0.028   0.051

mulliken: Qtot =      154.000

cgvc: Finished line minimization   25.  Mean atomic displacement =    0.0123

                     ====================================
                        Begin CG opt. move =     62
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74541828   10.25841367    8.89269524   1       1  C
    0.63240484    8.86813309    9.02041980   1       2  C
   -0.39736653   11.10053758    8.86727245   1       3  C
   -0.64108409    8.26400948    9.16937540   1       4  C
   -1.69405137   10.49030396    8.83400571   1       5  C
   -1.79320043    9.08584656    9.04932106   1       6  C
   -2.85944914   11.24668340    8.54801513   3       7  N
   -4.10178426   10.95353313    9.14645921   1       8  C
   -3.37800366    8.26734114    9.03202734   4       9  S
   -4.44328300    9.61214569    9.48182504   1      10  C
   -5.06252228   11.96841092    9.37685980   1      11  C
   -6.33027734   11.65666043    9.90682196   1      12  C
   -5.69394283    9.31800004   10.05986728   1      13  C
   -6.64933992   10.33401590   10.26004291   1      14  C
   -2.80990615   12.36420678    7.61121934   1      15  C
   -0.75471423    6.78758529    9.40045661   1      16  C
   -0.22883236    5.85922975    8.47320965   1      17  C
   -1.35445516    6.27470238   10.58201807   1      18  C
   -0.30568657    4.47050140    8.69523182   1      19  C
   -1.42140348    4.89534807   10.81964109   1      20  C
   -0.91103333    3.96955644    9.87113191   1      21  C
   -0.19827080   12.57837888    8.96290840   1      22  C
   -0.88225757   13.33452425    9.94755856   1      23  C
    0.73026170   13.26540356    8.13940499   1      24  C
   -0.66071354   14.71592685   10.10240219   1      25  C
    0.95445620   14.64442139    8.28261915   1      26  C
    0.25538692   15.39427037    9.26402486   1      27  C
    0.61623258   17.13150950    9.34041622   4      28  S
   -1.09661600    2.24942742   10.27513982   4      29  S
   -0.44286190   17.71411994   10.69609211   1      30  C
   -0.39425712    1.40324186    8.82974320   1      31  C
    1.74558561   10.72920381    8.87990359   2      32  H
    1.53523259    8.23505533    9.07791320   2      33  H
   -4.81901472   13.01850854    9.13593195   2      34  H
   -7.06985937   12.46346047   10.04994363   2      35  H
   -5.92650931    8.26749488   10.32266030   2      36  H
   -7.63725212   10.08674849   10.68521457   2      37  H
   -1.93881372   12.23760010    6.93323158   2      38  H
   -2.71221978   13.36906253    8.08916017   2      39  H
   -3.73746929   12.35547695    6.99583704   2      40  H
    0.23649425    6.23211888    7.54067544   2      41  H
   -1.75935077    6.97920020   11.33219419   2      42  H
    0.11633129    3.78254933    7.94306519   2      43  H
   -1.86669888    4.52191066   11.76072615   2      44  H
   -1.59155862   12.82779619   10.62787052   2      45  H
    1.27404268   12.70899321    7.35339769   2      46  H
   -1.19856165   15.25474100   10.90130460   2      47  H
    1.68299614   15.14996747    7.62266747   2      48  H
   -1.52112685   17.55551921   10.47488240   2      49  H
   -0.17537498   17.23594884   11.66354127   2      50  H
   -0.25984434   18.80613399   10.78258794   2      51  H
    0.68837737    1.62323490    8.70426237   2      52  H
   -0.94706734    1.65393326    7.89800713   2      53  H
   -0.51156436    0.31613270    9.02735008   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    63
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      19:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25     171:  180   61:  180    1:   36
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     170:  180   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     159:  169   29:   51   45:   52
          41       1:   11   69:  180    1:   35
          42       1:    7   68:  180   36:   44
          43       1:   18   35:   50   38:   44
          44       1:   74   95:  180   56:  180
          45      10:  150   51:   68    1:   35
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53     151:  170   61:  180    1:   36
          54     156:  174    1:   30    1:   35
          55     156:  171    1:   30   36:   44
          56       1:    8    1:   36   45:   51
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55628

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1826    -5649.1516    -5649.1516  0.00355 -3.1720
   scf:    2    -5649.1844    -5649.1809    -5649.1809  0.00626 -3.1480
   scf:    3    -5649.1822    -5649.1688    -5649.1688  0.00237 -3.1599
   scf:    4    -5649.1820    -5649.1806    -5649.1806  0.00078 -3.1660
   scf:    5    -5649.1820    -5649.1816    -5649.1816  0.00026 -3.1656
   scf:    6    -5649.1820    -5649.1819    -5649.1819  0.00015 -3.1655
   scf:    7    -5649.1820    -5649.1816    -5649.1816  0.00015 -3.1655
   scf:    8    -5649.1820    -5649.1814    -5649.1814  0.00013 -3.1653
   scf:    9    -5649.1820    -5649.1814    -5649.1814  0.00010 -3.1651
   scf:   10    -5649.1820    -5649.1820    -5649.1820  0.00005 -3.1650

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00004729
SCF cycle converged after   10 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1820

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.030393    0.020880    0.022273
----------------------------------------
   Max    0.126662
   Res    0.030703    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.126662    constrained

Stress-tensor-Voigt (kbar):        0.01        0.04        0.01        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.9809
Target enthalpy (eV/cell)    -5649.1820
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.423   0.752   0.163   0.526   0.193   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.364   0.760   0.222   0.568   0.194   0.665
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.440   0.545   0.455   0.715   0.451   0.476   0.244   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.990   0.434   0.547   0.473   0.692   0.493   0.461   0.248   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.522   0.491   0.559   0.739   0.587   0.408   0.243   0.360
              0.064   0.038   0.015   0.056   0.068
   6  3.943   0.393   0.580   0.378   0.707   0.270   0.559   0.268   0.607
              0.049   0.036   0.006   0.040   0.049
   8  4.115   0.511   0.495   0.498   0.702   0.622   0.484   0.253   0.308
              0.066   0.040   0.030   0.047   0.057
  10  3.907   0.369   0.589   0.317   0.620   0.383   0.575   0.335   0.538
              0.049   0.041   0.022   0.027   0.042
  11  3.807   0.303   0.603   0.134   0.702   0.499   0.725   0.260   0.462
              0.032   0.015   0.012   0.023   0.037
  12  3.772   0.280   0.614   0.280   0.694   0.341   0.626   0.243   0.565
              0.047   0.022   0.016   0.017   0.027
  13  3.808   0.302   0.601   0.133   0.695   0.538   0.734   0.252   0.427
              0.028   0.014   0.014   0.026   0.045
  14  3.777   0.275   0.616   0.473   0.648   0.201   0.479   0.286   0.671
              0.034   0.031   0.007   0.013   0.042
  15  3.530  -0.072   0.821   0.375   0.279   0.095   0.510   0.575   0.790
              0.017   0.028   0.034   0.032   0.046
  16  3.944   0.409   0.562   0.455   0.480   0.611   0.478   0.455   0.317
              0.030   0.050   0.041   0.024   0.031
  17  3.800   0.302   0.607   0.445   0.249   0.628   0.512   0.629   0.298
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.300   0.612   0.325   0.339   0.613   0.597   0.565   0.304
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.289   0.606   0.359   0.379   0.655   0.572   0.534   0.296
              0.029   0.043   0.024   0.013   0.015
  20  3.812   0.302   0.601   0.472   0.255   0.644   0.490   0.626   0.298
              0.033   0.037   0.024   0.010   0.019
  21  3.890   0.374   0.590   0.271   0.427   0.593   0.608   0.506   0.333
              0.044   0.047   0.044   0.024   0.029
  22  3.940   0.407   0.568   0.455   0.501   0.560   0.477   0.420   0.370
              0.035   0.047   0.036   0.024   0.039
  23  3.786   0.304   0.614   0.408   0.406   0.436   0.532   0.493   0.459
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.310   0.603   0.389   0.383   0.531   0.547   0.511   0.394
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.296   0.603   0.430   0.400   0.564   0.518   0.507   0.377
              0.034   0.037   0.019   0.012   0.025
  26  3.810   0.304   0.600   0.438   0.472   0.460   0.512   0.449   0.451
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.277   0.498   0.522   0.600   0.437   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.155   0.881   0.102   0.217   0.172   0.748   0.631   0.681
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.155   0.881   0.128   0.235   0.130   0.719   0.613   0.726
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.843   0.289   0.043   0.037   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.241   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.736   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.237   0.848   0.287   0.025   0.041   0.036
  42  1.237   0.836   0.296   0.033   0.035   0.037
  43  1.244   0.846   0.288   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.036
  45  1.230   0.828   0.298   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.029   0.037   0.035
  47  1.242   0.841   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.349   0.033   0.034   0.031
  51  1.172   0.738   0.338   0.034   0.030   0.032
  52  1.177   0.730   0.348   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.621   0.328   0.734   0.733   0.842   0.369   0.457   0.411   0.621
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.066   1.237   0.387   1.338   1.666   0.951   0.050   0.040   0.135
              0.088   0.033   0.028   0.049   0.062
  28  6.073   1.251   0.371   1.071   1.414   1.567   0.092   0.049   0.016
              0.050   0.054   0.046   0.035   0.059
  29  6.074   1.252   0.371   0.981   1.369   1.703   0.115   0.038   0.003
              0.049   0.065   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     63
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74541523   10.25821666    8.89093459   1       1  C
    0.63250873    8.86786315    9.01876714   1       2  C
   -0.39712184   11.10014634    8.86714087   1       3  C
   -0.64054318    8.26407084    9.16910934   1       4  C
   -1.69386382   10.49064547    8.83486078   1       5  C
   -1.79272455    9.08558029    9.05018617   1       6  C
   -2.85888384   11.24720451    8.54989145   3       7  N
   -4.10168864   10.95330815    9.14747239   1       8  C
   -3.37782705    8.26689394    9.03434153   4       9  S
   -4.44351039    9.61265451    9.48300441   1      10  C
   -5.06307945   11.96832411    9.37694777   1      11  C
   -6.33145080   11.65664612    9.90524386   1      12  C
   -5.69420459    9.31796469   10.06053874   1      13  C
   -6.65024631   10.33393325   10.25847256   1      14  C
   -2.80938932   12.36469996    7.61309903   1      15  C
   -0.75393634    6.78756925    9.40080092   1      16  C
   -0.22861462    5.85886893    8.47330140   1      17  C
   -1.35359785    6.27486973   10.58228964   1      18  C
   -0.30584291    4.46996676    8.69552731   1      19  C
   -1.42164773    4.89553839   10.81992251   1      20  C
   -0.91148353    3.96947029    9.87130356   1      21  C
   -0.19778183   12.57802985    8.96282951   1      22  C
   -0.88152978   13.33443568    9.94756724   1      23  C
    0.73093293   13.26543296    8.13933849   1      24  C
   -0.66095048   14.71576421   10.10199570   1      25  C
    0.95475356   14.64419755    8.28201633   1      26  C
    0.25531285   15.39435562    9.26311731   1      27  C
    0.61502042   17.13160323    9.33975406   4      28  S
   -1.09705792    2.24938322   10.27489961   4      29  S
   -0.44336090   17.71354477   10.69602898   1      30  C
   -0.39461656    1.40346640    8.82952770   1      31  C
    1.74546032   10.72922267    8.87695255   2      32  H
    1.53550663    8.23471470    9.07495512   2      33  H
   -4.81880293   13.01783654    9.13569124   2      34  H
   -7.07115295   12.46351276   10.04691448   2      35  H
   -5.92639260    8.26810077   10.32342358   2      36  H
   -7.63881566   10.08675312   10.68281553   2      37  H
   -1.93796970   12.23811975    6.93655335   2      38  H
   -2.71317651   13.36926187    8.09154663   2      39  H
   -3.73638475   12.35496247    6.99693388   2      40  H
    0.23670005    6.23137477    7.54089949   2      41  H
   -1.75767193    6.97929348   11.33255337   2      42  H
    0.11557697    3.78189603    7.94323817   2      43  H
   -1.86712754    4.52222326   11.76103262   2      44  H
   -1.59074928   12.82777389   10.62846250   2      45  H
    1.27483290   12.70908348    7.35348895   2      46  H
   -1.19877809   15.25519872   10.90109586   2      47  H
    1.68313375   15.15037400    7.62213074   2      48  H
   -1.52146338   17.55540175   10.47506577   2      49  H
   -0.17519689   17.23508250   11.66295535   2      50  H
   -0.26021513   18.80553038   10.78305648   2      51  H
    0.68794870    1.62382606    8.70436896   2      52  H
   -0.94769542    1.65407554    7.89800618   2      53  H
   -0.51162729    0.31642342    9.02717616   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    64
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      19:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25     171:  180   61:  180    1:   36
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     170:  180   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     159:  169   29:   51   45:   52
          41       1:   11   69:  180    1:   35
          42       1:    7   68:  180   36:   44
          43       1:   18   35:   50   38:   44
          44       1:   74   95:  180   56:  180
          45      10:  150   51:   68    1:   35
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53     151:  170   61:  180    1:   36
          54     156:  174    1:   30    1:   35
          55     156:  171    1:   30   36:   44
          56       1:    8    1:   36   45:   51
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55613

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1821    -5649.1885    -5649.1885  0.00079 -3.1651
   scf:    2    -5649.1822    -5649.1820    -5649.1820  0.00127 -3.1696
   scf:    3    -5649.1821    -5649.1847    -5649.1847  0.00052 -3.1675
   scf:    4    -5649.1821    -5649.1823    -5649.1823  0.00017 -3.1661
   scf:    5    -5649.1821    -5649.1821    -5649.1821  0.00004 -3.1663

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00003583
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1821

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.033239    0.020769    0.022632
----------------------------------------
   Max    0.093248
   Res    0.023283    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.093248    constrained

Stress-tensor-Voigt (kbar):        0.01        0.04        0.01        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.9624
Target enthalpy (eV/cell)    -5649.1821
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.423   0.752   0.163   0.526   0.193   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.364   0.760   0.222   0.568   0.194   0.665
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.440   0.546   0.455   0.715   0.451   0.476   0.244   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.989   0.434   0.547   0.473   0.692   0.493   0.461   0.248   0.465
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.522   0.491   0.559   0.739   0.587   0.408   0.243   0.360
              0.064   0.038   0.015   0.056   0.069
   6  3.943   0.394   0.580   0.378   0.707   0.271   0.559   0.267   0.607
              0.049   0.036   0.006   0.040   0.049
   8  4.115   0.511   0.495   0.498   0.702   0.622   0.484   0.253   0.308
              0.066   0.040   0.030   0.047   0.057
  10  3.907   0.370   0.589   0.317   0.620   0.383   0.575   0.335   0.538
              0.049   0.041   0.022   0.027   0.042
  11  3.806   0.303   0.603   0.134   0.703   0.499   0.725   0.260   0.462
              0.032   0.015   0.011   0.023   0.037
  12  3.772   0.280   0.614   0.279   0.694   0.340   0.626   0.243   0.565
              0.047   0.022   0.016   0.017   0.027
  13  3.808   0.302   0.602   0.133   0.695   0.538   0.734   0.252   0.427
              0.028   0.014   0.014   0.026   0.045
  14  3.777   0.276   0.616   0.473   0.648   0.201   0.479   0.286   0.672
              0.034   0.031   0.007   0.013   0.042
  15  3.530  -0.073   0.821   0.375   0.279   0.095   0.510   0.575   0.790
              0.017   0.028   0.034   0.032   0.046
  16  3.944   0.409   0.562   0.455   0.480   0.611   0.478   0.455   0.317
              0.030   0.050   0.041   0.024   0.031
  17  3.800   0.302   0.608   0.445   0.249   0.628   0.512   0.629   0.298
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.299   0.612   0.325   0.339   0.613   0.597   0.565   0.303
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.289   0.606   0.359   0.379   0.655   0.573   0.534   0.295
              0.029   0.043   0.024   0.013   0.015
  20  3.812   0.302   0.601   0.472   0.255   0.644   0.490   0.626   0.298
              0.033   0.037   0.024   0.010   0.019
  21  3.890   0.374   0.590   0.271   0.427   0.593   0.608   0.506   0.333
              0.044   0.047   0.044   0.024   0.029
  22  3.940   0.408   0.568   0.456   0.501   0.560   0.477   0.420   0.370
              0.035   0.047   0.036   0.024   0.039
  23  3.786   0.304   0.614   0.408   0.406   0.436   0.532   0.493   0.459
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.310   0.603   0.389   0.383   0.531   0.547   0.511   0.394
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.296   0.603   0.430   0.401   0.564   0.518   0.507   0.377
              0.034   0.037   0.019   0.012   0.025
  26  3.810   0.303   0.600   0.438   0.472   0.460   0.512   0.449   0.451
              0.034   0.036   0.020   0.012   0.022
  27  3.893   0.374   0.589   0.277   0.498   0.522   0.600   0.437   0.407
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.156   0.881   0.102   0.217   0.171   0.748   0.631   0.681
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.155   0.881   0.128   0.235   0.130   0.719   0.613   0.726
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.843   0.289   0.043   0.037   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.736   0.352   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.237   0.848   0.287   0.025   0.041   0.036
  42  1.237   0.836   0.296   0.033   0.035   0.037
  43  1.244   0.846   0.288   0.036   0.037   0.037
  44  1.241   0.856   0.282   0.025   0.042   0.036
  45  1.230   0.828   0.298   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.029   0.037   0.035
  47  1.242   0.841   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.727   0.349   0.033   0.034   0.031
  51  1.172   0.738   0.338   0.034   0.030   0.032
  52  1.177   0.730   0.348   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.621   0.328   0.734   0.733   0.843   0.369   0.457   0.411   0.621
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.066   1.238   0.387   1.338   1.666   0.951   0.050   0.040   0.135
              0.088   0.033   0.028   0.049   0.062
  28  6.073   1.251   0.371   1.071   1.413   1.567   0.092   0.049   0.016
              0.050   0.054   0.046   0.035   0.059
  29  6.074   1.252   0.371   0.981   1.369   1.703   0.115   0.038   0.003
              0.049   0.065   0.050   0.028   0.051

mulliken: Qtot =      154.000

cgvc: Finished line minimization   26.  Mean atomic displacement =    0.0096

                     ====================================
                        Begin CG opt. move =     64
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74468771   10.25969073    8.89715620   1       1  C
    0.63060264    8.86854752    9.02504604   1       2  C
   -0.39899391   11.10035975    8.86738302   1       3  C
   -0.64184813    8.26469361    9.16953492   1       4  C
   -1.69505071   10.49072395    8.83187757   1       5  C
   -1.79337700    9.08459468    9.04768767   1       6  C
   -2.85994634   11.24543488    8.54318387   3       7  N
   -4.10136911   10.95299959    9.14342038   1       8  C
   -3.37783745    8.26879090    9.02555562   4       9  S
   -4.44372760    9.61357255    9.47891217   1      10  C
   -5.06078387   11.96915632    9.37728813   1      11  C
   -6.32731192   11.65626065    9.91126741   1      12  C
   -5.69321879    9.31632499   10.05893675   1      13  C
   -6.64681075   10.33471894   10.26396232   1      14  C
   -2.81030154   12.36368389    7.60509601   1      15  C
   -0.75656844    6.78777880    9.39987365   1      16  C
   -0.22927427    5.86100495    8.47239280   1      17  C
   -1.35568688    6.27516535   10.58095233   1      18  C
   -0.30472448    4.47180471    8.69471877   1      19  C
   -1.42080984    4.89553781   10.81966692   1      20  C
   -0.90983734    3.96932388    9.87061798   1      21  C
   -0.20011834   12.57900621    8.96377135   1      22  C
   -0.88320042   13.33594593    9.94749622   1      23  C
    0.72840310   13.26643130    8.13990506   1      24  C
   -0.66102671   14.71532614   10.10430750   1      25  C
    0.95345432   14.64281678    8.28368332   1      26  C
    0.25677738   15.39430028    9.26632559   1      27  C
    0.61893215   17.13136328    9.34268886   4      28  S
   -1.09474377    2.24972085   10.27509298   4      29  S
   -0.44167849   17.71498035   10.69609463   1      30  C
   -0.39346664    1.40328152    8.83048708   1      31  C
    1.74548098   10.72883793    8.88753760   2      32  H
    1.53510194    8.23607501    9.08529877   2      33  H
   -4.81942013   13.01936210    9.13630981   2      34  H
   -7.06701101   12.46399984   10.05783854   2      35  H
   -5.92655447    8.26715024   10.32042888   2      36  H
   -7.63356743   10.08674048   10.69116060   2      37  H
   -1.94075059   12.23585376    6.92596012   2      38  H
   -2.70963516   13.36740441    8.08406432   2      39  H
   -3.74079231   12.35615366    6.99327670   2      40  H
    0.23581946    6.23379147    7.54084045   2      41  H
   -1.76350896    6.97849091   11.33098517   2      42  H
    0.11783916    3.78429685    7.94199765   2      43  H
   -1.86667708    4.52122939   11.75933358   2      44  H
   -1.59352889   12.82700753   10.62596075   2      45  H
    1.27241788   12.70884625    7.35336848   2      46  H
   -1.19860701   15.25335780   10.90092216   2      47  H
    1.68244330   15.14942207    7.62353722   2      48  H
   -1.52018252   17.55561480   10.47470198   2      49  H
   -0.17612152   17.23794151   11.66502443   2      50  H
   -0.25809647   18.80730235   10.78043114   2      51  H
    0.68924402    1.62184266    8.70386184   2      52  H
   -0.94513163    1.65365893    7.89806737   2      53  H
   -0.51164734    0.31611692    9.02836414   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    65
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10       9:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      19:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  170   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25     171:  180   61:  180    1:   36
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      16:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     144:  158   37:   51   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     151:  166   51:   60    1:   36
          36     170:  180   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     159:  169   29:   51   45:   52
          41       1:   11   69:  180    1:   35
          42       1:    7   68:  180   36:   44
          43       1:   18   35:   50   38:   44
          44       1:   74   95:  180   56:  180
          45      10:  150   51:   68    1:   35
          46     171:  180   52:   72   52:  180
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51     149:  164   52:   69   45:   51
          52      75:  148   95:  180   56:  180
          53     151:  170   61:  180    1:   36
          54     156:  174    1:   30    1:   35
          55     156:  171    1:   30   36:   44
          56       1:    8    1:   36   45:   51
          57     165:  180   52:   69   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   15   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64       1:    8    1:   34   38:   44
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55588

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1838    -5649.1832    -5649.1832  0.00291 -3.1658
   scf:    2    -5649.1851    -5649.1830    -5649.1830  0.00343 -3.1513
   scf:    3    -5649.1837    -5649.1833    -5649.1833  0.00143 -3.1580
   scf:    4    -5649.1836    -5649.1833    -5649.1833  0.00042 -3.1606
   scf:    5    -5649.1835    -5649.1834    -5649.1834  0.00016 -3.1614
   scf:    6    -5649.1835    -5649.1834    -5649.1834  0.00012 -3.1616
   scf:    7    -5649.1835    -5649.1835    -5649.1835  0.00006 -3.1616

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00006052
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1835

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.037266    0.014446    0.012922
----------------------------------------
   Max    0.066989
   Res    0.021917    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.066989    constrained

Stress-tensor-Voigt (kbar):        0.01        0.04        0.01        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.9283
Target enthalpy (eV/cell)    -5649.1835
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.424   0.752   0.162   0.525   0.193   0.709
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.606   0.365   0.760   0.222   0.567   0.194   0.665
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.440   0.545   0.455   0.715   0.451   0.476   0.244   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.990   0.433   0.548   0.473   0.691   0.493   0.462   0.249   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.522   0.491   0.559   0.740   0.588   0.408   0.242   0.359
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.393   0.581   0.377   0.706   0.270   0.559   0.268   0.608
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.511   0.495   0.498   0.701   0.623   0.485   0.254   0.308
              0.066   0.040   0.031   0.047   0.057
  10  3.907   0.370   0.589   0.317   0.619   0.383   0.575   0.335   0.538
              0.049   0.040   0.022   0.027   0.042
  11  3.806   0.303   0.603   0.133   0.702   0.501   0.726   0.260   0.460
              0.032   0.015   0.012   0.023   0.037
  12  3.772   0.281   0.614   0.280   0.693   0.342   0.626   0.244   0.564
              0.047   0.023   0.016   0.017   0.027
  13  3.807   0.302   0.602   0.132   0.695   0.538   0.735   0.251   0.426
              0.028   0.014   0.014   0.026   0.044
  14  3.776   0.275   0.616   0.473   0.646   0.203   0.480   0.287   0.670
              0.034   0.031   0.007   0.013   0.042
  15  3.529  -0.073   0.821   0.376   0.279   0.094   0.510   0.575   0.790
              0.017   0.028   0.034   0.032   0.046
  16  3.944   0.409   0.562   0.455   0.480   0.610   0.478   0.455   0.318
              0.030   0.050   0.041   0.025   0.031
  17  3.800   0.302   0.608   0.445   0.249   0.628   0.512   0.629   0.298
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.300   0.611   0.326   0.339   0.612   0.596   0.565   0.304
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.360   0.379   0.655   0.572   0.534   0.295
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.601   0.471   0.256   0.644   0.490   0.626   0.298
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.374   0.590   0.271   0.427   0.593   0.608   0.506   0.332
              0.044   0.047   0.044   0.024   0.029
  22  3.939   0.408   0.568   0.455   0.501   0.560   0.477   0.419   0.370
              0.035   0.047   0.036   0.024   0.039
  23  3.786   0.304   0.614   0.407   0.407   0.435   0.533   0.492   0.460
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.310   0.603   0.389   0.383   0.531   0.548   0.511   0.394
              0.036   0.036   0.020   0.012   0.027
  25  3.821   0.294   0.604   0.430   0.400   0.563   0.518   0.508   0.378
              0.034   0.037   0.019   0.012   0.025
  26  3.810   0.303   0.600   0.438   0.472   0.460   0.512   0.450   0.451
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.375   0.589   0.277   0.498   0.522   0.600   0.436   0.406
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.155   0.881   0.103   0.217   0.172   0.747   0.631   0.681
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.155   0.881   0.128   0.234   0.130   0.719   0.614   0.726
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.843   0.289   0.043   0.037   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.736   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.237   0.848   0.287   0.025   0.041   0.036
  42  1.237   0.836   0.296   0.033   0.035   0.037
  43  1.244   0.846   0.288   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.230   0.828   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.296   0.029   0.037   0.035
  47  1.243   0.841   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.728   0.349   0.033   0.034   0.031
  51  1.172   0.738   0.338   0.034   0.030   0.032
  52  1.177   0.730   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.739   0.337   0.034   0.029   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.621   0.329   0.734   0.735   0.842   0.369   0.456   0.411   0.621
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.066   1.237   0.387   1.340   1.665   0.952   0.050   0.040   0.134
              0.088   0.033   0.028   0.050   0.062
  28  6.073   1.251   0.371   1.070   1.414   1.566   0.092   0.049   0.016
              0.050   0.054   0.046   0.035   0.059
  29  6.074   1.251   0.371   0.980   1.369   1.703   0.115   0.038   0.003
              0.049   0.066   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     65
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74352368   10.26204923    8.90711079   1       1  C
    0.62755290    8.86964251    9.03509227   1       2  C
   -0.40198923   11.10070119    8.86777047   1       3  C
   -0.64393605    8.26569003    9.17021584   1       4  C
   -1.69694972   10.49084951    8.82710444   1       5  C
   -1.79442093    9.08301772    9.04369008   1       6  C
   -2.86164633   11.24260347    8.53245173   3       7  N
   -4.10085785   10.95250590    9.13693716   1       8  C
   -3.37785407    8.27182603    9.01149818   4       9  S
   -4.44407514    9.61504142    9.47236458   1      10  C
   -5.05711094   11.97048786    9.37783271   1      11  C
   -6.32068973   11.65564389    9.92090509   1      12  C
   -5.69164151    9.31370147   10.05637356   1      13  C
   -6.64131385   10.33597605   10.27274593   1      14  C
   -2.81176110   12.36205817    7.59229117   1      15  C
   -0.76077979    6.78811408    9.39839001   1      16  C
   -0.23032971    5.86442257    8.47093904   1      17  C
   -1.35902935    6.27563834   10.57881262   1      18  C
   -0.30293500    4.47474542    8.69342512   1      19  C
   -1.41946922    4.89553687   10.81925799   1      20  C
   -0.90720345    3.96908962    9.86952103   1      21  C
   -0.20385675   12.58056837    8.96527829   1      22  C
   -0.88587345   13.33836234    9.94738258   1      23  C
    0.72435537   13.26802865    8.14081157   1      24  C
   -0.66114869   14.71462523   10.10800638   1      25  C
    0.95137552   14.64060755    8.28635051   1      26  C
    0.25912062   15.39421173    9.27145883   1      27  C
    0.62519091   17.13097936    9.34738454   4      28  S
   -1.09104112    2.25026105   10.27540237   4      29  S
   -0.43898664   17.71727727   10.69619966   1      30  C
   -0.39162676    1.40298570    8.83202209   1      31  C
    1.74551405   10.72822235    8.90447369   2      32  H
    1.53445443    8.23825150    9.10184860   2      33  H
   -4.82040767   13.02180301    9.13729953   2      34  H
   -7.06038391   12.46477917   10.07531704   2      35  H
   -5.92681346    8.26562937   10.31563737   2      36  H
   -7.62517026   10.08672025   10.70451271   2      37  H
   -1.94520001   12.23222817    6.90901096   2      38  H
   -2.70396901   13.36443247    8.07209263   2      39  H
   -3.74784441   12.35805958    6.98742520   2      40  H
    0.23441052    6.23765819    7.54074599   2      41  H
   -1.77284819    6.97720679   11.32847606   2      42  H
    0.12145868    3.78813817    7.94001281   2      43  H
   -1.86595634    4.51963921   11.75661512   2      44  H
   -1.59797625   12.82578134   10.62195794   2      45  H
    1.26855383   12.70846669    7.35317574   2      46  H
   -1.19833329   15.25041232   10.90064424   2      47  H
    1.68133858   15.14789899    7.62578760   2      48  H
   -1.51813314   17.55595568   10.47411993   2      49  H
   -0.17760093   17.24251592   11.66833495   2      50  H
   -0.25470662   18.81013751   10.77623059   2      51  H
    0.69131652    1.61866923    8.70305045   2      52  H
   -0.94102958    1.65299236    7.89816527   2      53  H
   -0.51167942    0.31562651    9.03026489   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    66
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10      10:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      19:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     169:  180   31:   50   36:   44
          25       1:   11   69:  180    1:   35
          26     152:  166   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      17:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     170:  180   52:   72   52:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33      12:  151   69:  180    1:   35
          34     144:  158   37:   51   52:  180
          35       1:    9   51:   68    1:   35
          36     170:  180   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38     172:  180    1:   25   53:  180
          39     152:  166   51:   60    1:   36
          40     159:  169   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43       1:   18   35:   50   38:   44
          44       1:   74   95:  180   56:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   55
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      16:  151   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53     152:  171   61:  180    1:   36
          54     156:  174    1:   30    1:   35
          55     156:  171    1:   30   36:   44
          56     167:  180   51:   68   37:   44
          57     165:  180   52:   69   45:   51
          58     152:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   16   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55514

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1821    -5649.1782    -5649.1782  0.00470 -3.1606
   scf:    2    -5649.1858    -5649.1797    -5649.1797  0.00601 -3.1395
   scf:    3    -5649.1819    -5649.1797    -5649.1797  0.00239 -3.1494
   scf:    4    -5649.1814    -5649.1807    -5649.1807  0.00070 -3.1523
   scf:    5    -5649.1814    -5649.1809    -5649.1809  0.00032 -3.1535
   scf:    6    -5649.1814    -5649.1810    -5649.1810  0.00020 -3.1541
   scf:    7    -5649.1814    -5649.1812    -5649.1812  0.00011 -3.1542
   scf:    8    -5649.1814    -5649.1812    -5649.1812  0.00010 -3.1541
   scf:    9    -5649.1814    -5649.1813    -5649.1813  0.00008 -3.1540

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00007819
SCF cycle converged after    9 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1814

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.035046    0.005217    0.000113
----------------------------------------
   Max    0.239891
   Res    0.063482    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.239891    constrained

Stress-tensor-Voigt (kbar):        0.01        0.04        0.01        0.00       -0.01        0.00
(Free)E + p*V (eV/cell)    -5649.8963
Target enthalpy (eV/cell)    -5649.1814
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.296   0.608   0.426   0.753   0.161   0.524   0.192   0.710
              0.042   0.032   0.004   0.014   0.038
   2  3.806   0.298   0.606   0.366   0.760   0.222   0.566   0.194   0.666
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.441   0.545   0.455   0.715   0.452   0.476   0.244   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.990   0.432   0.548   0.473   0.689   0.493   0.462   0.250   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.149   0.522   0.491   0.559   0.740   0.589   0.408   0.242   0.359
              0.063   0.037   0.015   0.056   0.068
   6  3.943   0.392   0.581   0.377   0.705   0.268   0.559   0.269   0.610
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.510   0.496   0.498   0.700   0.623   0.485   0.254   0.308
              0.066   0.041   0.031   0.047   0.057
  10  3.906   0.370   0.588   0.317   0.618   0.384   0.575   0.336   0.537
              0.049   0.040   0.023   0.027   0.042
  11  3.807   0.304   0.602   0.132   0.702   0.504   0.727   0.260   0.457
              0.031   0.016   0.012   0.023   0.037
  12  3.772   0.282   0.613   0.280   0.691   0.343   0.626   0.246   0.562
              0.047   0.023   0.016   0.017   0.027
  13  3.806   0.302   0.602   0.130   0.695   0.539   0.736   0.251   0.425
              0.028   0.014   0.014   0.026   0.044
  14  3.776   0.275   0.616   0.472   0.644   0.205   0.481   0.289   0.668
              0.034   0.031   0.007   0.013   0.042
  15  3.528  -0.073   0.821   0.377   0.280   0.094   0.509   0.574   0.790
              0.017   0.028   0.034   0.032   0.046
  16  3.943   0.409   0.562   0.455   0.480   0.609   0.478   0.455   0.319
              0.030   0.050   0.041   0.025   0.031
  17  3.800   0.301   0.608   0.445   0.249   0.627   0.512   0.630   0.299
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.300   0.611   0.328   0.340   0.611   0.594   0.564   0.306
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.291   0.605   0.361   0.379   0.655   0.571   0.533   0.295
              0.029   0.043   0.023   0.013   0.015
  20  3.811   0.302   0.601   0.470   0.256   0.643   0.491   0.625   0.299
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.375   0.590   0.271   0.427   0.594   0.608   0.505   0.332
              0.044   0.047   0.044   0.024   0.029
  22  3.939   0.408   0.568   0.454   0.502   0.560   0.477   0.419   0.370
              0.035   0.047   0.036   0.024   0.039
  23  3.786   0.303   0.614   0.405   0.409   0.434   0.535   0.491   0.461
              0.035   0.037   0.023   0.015   0.025
  24  3.800   0.310   0.602   0.389   0.383   0.531   0.548   0.511   0.395
              0.036   0.036   0.020   0.012   0.027
  25  3.821   0.291   0.605   0.429   0.400   0.561   0.520   0.509   0.380
              0.034   0.037   0.018   0.012   0.025
  26  3.811   0.304   0.600   0.438   0.471   0.460   0.513   0.450   0.451
              0.035   0.036   0.021   0.012   0.022
  27  3.893   0.376   0.588   0.277   0.499   0.524   0.599   0.436   0.405
              0.043   0.043   0.039   0.021   0.042
  30  3.380  -0.154   0.880   0.103   0.216   0.173   0.747   0.632   0.680
              0.008   0.012   0.038   0.017   0.028
  31  3.381  -0.155   0.881   0.129   0.233   0.130   0.718   0.615   0.726
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.237   0.843   0.289   0.043   0.037   0.025
  35  1.238   0.862   0.274   0.034   0.034   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.274   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.177   0.751   0.339   0.023   0.024   0.040
  41  1.238   0.847   0.287   0.025   0.041   0.036
  42  1.237   0.837   0.295   0.033   0.035   0.037
  43  1.244   0.846   0.288   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.297   0.028   0.036   0.040
  46  1.230   0.833   0.296   0.029   0.037   0.035
  47  1.244   0.842   0.291   0.033   0.042   0.036
  48  1.241   0.856   0.281   0.028   0.036   0.039
  49  1.176   0.730   0.348   0.032   0.031   0.036
  50  1.175   0.728   0.348   0.033   0.034   0.031
  51  1.172   0.738   0.338   0.034   0.030   0.032
  52  1.177   0.730   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.739   0.337   0.034   0.029   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.622   0.329   0.734   0.738   0.840   0.370   0.454   0.412   0.621
              0.028   0.016   0.022   0.030   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.067   1.236   0.388   1.343   1.664   0.953   0.049   0.039   0.134
              0.088   0.033   0.028   0.050   0.062
  28  6.073   1.251   0.371   1.069   1.416   1.564   0.093   0.048   0.016
              0.050   0.054   0.045   0.035   0.059
  29  6.074   1.251   0.371   0.979   1.368   1.702   0.115   0.039   0.004
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     66
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74456351   10.25994238    8.89821838   1       1  C
    0.63027723    8.86866436    9.02611799   1       2  C
   -0.39931352   11.10039618    8.86742437   1       3  C
   -0.64207092    8.26479993    9.16960757   1       4  C
   -1.69525333   10.49073734    8.83136827   1       5  C
   -1.79348839    9.08442642    9.04726112   1       6  C
   -2.86012773   11.24513276    8.54203873   3       7  N
   -4.10131456   10.95294691    9.14272861   1       8  C
   -3.37783922    8.26911475    9.02405567   4       9  S
   -4.44376469    9.61372928    9.47821353   1      10  C
   -5.06039196   11.96929840    9.37734624   1      11  C
   -6.32660532   11.65619484    9.91229577   1      12  C
   -5.69305049    9.31604505   10.05866325   1      13  C
   -6.64622422   10.33485307   10.26489954   1      14  C
   -2.81045728   12.36351042    7.60372971   1      15  C
   -0.75701779    6.78781457    9.39971534   1      16  C
   -0.22938689    5.86136961    8.47223768   1      17  C
   -1.35604353    6.27521582   10.58072402   1      18  C
   -0.30453354    4.47211849    8.69458074   1      19  C
   -1.42066679    4.89553771   10.81962329   1      20  C
   -0.90955630    3.96929888    9.87050093   1      21  C
   -0.20051723   12.57917289    8.96393214   1      22  C
   -0.88348564   13.33620377    9.94748409   1      23  C
    0.72797120   13.26660174    8.14000179   1      24  C
   -0.66103973   14.71525135   10.10470218   1      25  C
    0.95323251   14.64258105    8.28396792   1      26  C
    0.25702740   15.39429083    9.26687331   1      27  C
    0.61959997   17.13132232    9.34318990   4      28  S
   -1.09434869    2.24977849   10.27512599   4      29  S
   -0.44139126   17.71522543   10.69610584   1      30  C
   -0.39327032    1.40324995    8.83065087   1      31  C
    1.74548451   10.72877225    8.88934471   2      32  H
    1.53503285    8.23630724    9.08706466   2      33  H
   -4.81952551   13.01962255    9.13641542   2      34  H
   -7.06630389   12.46408300   10.05970353   2      35  H
   -5.92658210    8.26698796   10.31991762   2      36  H
   -7.63267143   10.08673832   10.69258529   2      37  H
   -1.94122535   12.23546690    6.92415162   2      38  H
   -2.70903057   13.36708730    8.08278692   2      39  H
   -3.74154478   12.35635703    6.99265233   2      40  H
    0.23566912    6.23420406    7.54083037   2      41  H
   -1.76450547    6.97835389   11.33071745   2      42  H
    0.11822537    3.78470673    7.94178586   2      43  H
   -1.86660017    4.52105972   11.75904352   2      44  H
   -1.59400343   12.82687669   10.62553364   2      45  H
    1.27200558   12.70880575    7.35334792   2      46  H
   -1.19857781   15.25304351   10.90089250   2      47  H
    1.68232542   15.14925956    7.62377734   2      48  H
   -1.51996384   17.55565117   10.47463988   2      49  H
   -0.17627938   17.23842961   11.66537767   2      50  H
   -0.25773477   18.80760487   10.77998294   2      51  H
    0.68946516    1.62150405    8.70377526   2      52  H
   -0.94469394    1.65358781    7.89807781   2      53  H
   -0.51165076    0.31606459    9.02856695   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    67
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10      10:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      19:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  169   52:   72   52:  180
          21       8:  150   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     166:  180   51:   68   37:   44
          25     171:  180   61:  180    1:   36
          26     151:  165   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      17:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     170:  180   52:   72   52:  180
          31     175:  180    1:   30    1:   35
          32     169:  180   31:   50   36:   44
          33      12:  150   69:  180    1:   35
          34     144:  158   37:   51   52:  180
          35     151:  166   51:   60    1:   36
          36       1:    9    1:   34   38:   44
          37     174:  180   73:  180   52:  180
          38     172:  180    1:   25   53:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41       1:   11   69:  180    1:   35
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   95:  180   56:  180
          45      10:  150   51:   68    1:   35
          46      14:  148   52:   70   45:   55
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      16:  150   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51       1:   18   35:   50   38:   44
          52      75:  148   95:  180   56:  180
          53     151:  170   61:  180    1:   36
          54     156:  174    1:   30    1:   35
          55     156:  171    1:   30   36:   44
          56     149:  164   52:   69   45:   51
          57       1:    8    1:   36   45:   51
          58     151:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   16   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55589

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1842    -5649.1831    -5649.1831  0.00422 -3.1554
   scf:    2    -5649.1870    -5649.1823    -5649.1823  0.00533 -3.1743
   scf:    3    -5649.1840    -5649.1831    -5649.1831  0.00212 -3.1653
   scf:    4    -5649.1836    -5649.1831    -5649.1831  0.00060 -3.1617
   scf:    5    -5649.1836    -5649.1833    -5649.1833  0.00027 -3.1610
   scf:    6    -5649.1836    -5649.1833    -5649.1833  0.00017 -3.1606
   scf:    7    -5649.1836    -5649.1834    -5649.1834  0.00007 -3.1603

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00006532
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1836

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.040931    0.013012    0.011055
----------------------------------------
   Max    0.087856
   Res    0.025464    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.087856    constrained

Stress-tensor-Voigt (kbar):        0.01        0.04        0.01        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.9314
Target enthalpy (eV/cell)    -5649.1836
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.608   0.424   0.752   0.162   0.525   0.193   0.709
              0.042   0.032   0.004   0.014   0.038
   2  3.806   0.297   0.606   0.365   0.760   0.222   0.567   0.194   0.666
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.440   0.545   0.455   0.715   0.451   0.476   0.244   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.990   0.433   0.548   0.473   0.691   0.493   0.462   0.249   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.522   0.491   0.559   0.740   0.588   0.408   0.242   0.359
              0.063   0.037   0.015   0.056   0.068
   6  3.943   0.393   0.581   0.377   0.706   0.269   0.559   0.268   0.608
              0.049   0.036   0.006   0.041   0.049
   8  4.116   0.511   0.495   0.498   0.701   0.623   0.485   0.254   0.308
              0.066   0.040   0.031   0.047   0.057
  10  3.907   0.370   0.589   0.317   0.619   0.383   0.575   0.336   0.538
              0.049   0.040   0.022   0.027   0.042
  11  3.806   0.303   0.603   0.133   0.702   0.501   0.726   0.260   0.460
              0.032   0.015   0.012   0.023   0.037
  12  3.772   0.281   0.613   0.280   0.693   0.342   0.626   0.244   0.564
              0.047   0.023   0.016   0.017   0.027
  13  3.807   0.302   0.602   0.132   0.695   0.538   0.735   0.251   0.426
              0.028   0.014   0.014   0.026   0.044
  14  3.776   0.275   0.616   0.473   0.646   0.203   0.480   0.287   0.670
              0.034   0.031   0.007   0.013   0.042
  15  3.529  -0.073   0.821   0.376   0.279   0.094   0.510   0.575   0.790
              0.017   0.028   0.034   0.032   0.046
  16  3.944   0.409   0.562   0.455   0.480   0.610   0.478   0.455   0.318
              0.030   0.050   0.041   0.025   0.031
  17  3.800   0.302   0.608   0.445   0.249   0.627   0.512   0.630   0.298
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.300   0.611   0.326   0.339   0.612   0.596   0.565   0.304
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.360   0.379   0.655   0.572   0.534   0.295
              0.029   0.043   0.023   0.013   0.015
  20  3.811   0.302   0.601   0.471   0.256   0.644   0.490   0.626   0.298
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.374   0.590   0.271   0.427   0.593   0.608   0.506   0.332
              0.044   0.047   0.044   0.024   0.029
  22  3.939   0.408   0.568   0.455   0.501   0.560   0.477   0.419   0.370
              0.035   0.047   0.036   0.024   0.039
  23  3.786   0.304   0.614   0.407   0.407   0.435   0.533   0.492   0.460
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.310   0.603   0.389   0.383   0.531   0.548   0.511   0.395
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.294   0.604   0.430   0.400   0.563   0.519   0.508   0.378
              0.034   0.037   0.019   0.012   0.025
  26  3.811   0.303   0.600   0.438   0.472   0.460   0.512   0.450   0.451
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.375   0.589   0.277   0.498   0.523   0.600   0.436   0.406
              0.044   0.043   0.039   0.021   0.042
  30  3.380  -0.155   0.881   0.103   0.217   0.172   0.747   0.631   0.681
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.155   0.881   0.128   0.234   0.130   0.719   0.614   0.726
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.843   0.289   0.043   0.037   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.736   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.237   0.847   0.287   0.025   0.041   0.036
  42  1.237   0.836   0.296   0.033   0.035   0.037
  43  1.244   0.846   0.288   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.230   0.828   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.296   0.029   0.037   0.035
  47  1.243   0.841   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.728   0.349   0.033   0.034   0.031
  51  1.172   0.738   0.338   0.034   0.030   0.032
  52  1.177   0.730   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.739   0.337   0.034   0.029   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.621   0.329   0.734   0.735   0.842   0.369   0.456   0.411   0.621
              0.028   0.016   0.022   0.030   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.066   1.237   0.387   1.340   1.665   0.952   0.050   0.040   0.134
              0.088   0.033   0.028   0.050   0.062
  28  6.073   1.251   0.371   1.070   1.415   1.566   0.092   0.049   0.016
              0.050   0.054   0.046   0.035   0.059
  29  6.074   1.251   0.371   0.980   1.369   1.703   0.115   0.039   0.003
              0.049   0.066   0.050   0.028   0.051

mulliken: Qtot =      154.000

cgvc: Finished line minimization   27.  Mean atomic displacement =    0.0112

                     ====================================
                        Begin CG opt. move =     67
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74209867   10.26087675    8.90554438   1       1  C
    0.62922467    8.87033851    9.03364409   1       2  C
   -0.40161100   11.10062720    8.86792712   1       3  C
   -0.64350256    8.26482687    9.17005663   1       4  C
   -1.69665163   10.49063644    8.82791276   1       5  C
   -1.79387682    9.08442392    9.04425270   1       6  C
   -2.86009545   11.24394084    8.53299991   3       7  N
   -4.10089518   10.95338386    9.13761611   1       8  C
   -3.37840411    8.27082642    9.01321707   4       9  S
   -4.44543338    9.61503069    9.47381864   1      10  C
   -5.05848252   11.97001819    9.37882764   1      11  C
   -6.32206238   11.65794381    9.91951108   1      12  C
   -5.69173525    9.31520005   10.05749557   1      13  C
   -6.64090743   10.33367430   10.27084383   1      14  C
   -2.81099522   12.36219427    7.59395348   1      15  C
   -0.75942352    6.78930077    9.39883496   1      16  C
   -0.23032750    5.86333374    8.47123004   1      17  C
   -1.35823179    6.27562843   10.57987770   1      18  C
   -0.30280166    4.47345914    8.69393808   1      19  C
   -1.41941064    4.89608190   10.81850730   1      20  C
   -0.90746469    3.97019330    9.86962586   1      21  C
   -0.20340746   12.57943474    8.96450527   1      22  C
   -0.88551725   13.33663340    9.94786604   1      23  C
    0.72515512   13.26536560    8.14007612   1      24  C
   -0.66006037   14.71509904   10.10603261   1      25  C
    0.95266063   14.64257635    8.28542655   1      26  C
    0.25933443   15.39367545    9.27051201   1      27  C
    0.62372262   17.13046175    9.34721012   4      28  S
   -1.09097887    2.25049911   10.27488271   4      29  S
   -0.44006476   17.71622268   10.69651668   1      30  C
   -0.39180570    1.40301106    8.83143100   1      31  C
    1.74503660   10.72841187    8.90186970   2      32  H
    1.53410512    8.23851904    9.09901974   2      33  H
   -4.81980742   13.02052293    9.13687087   2      34  H
   -7.06084851   12.46442506   10.07249082   2      35  H
   -5.92642113    8.26625435   10.31621634   2      36  H
   -7.62713228   10.08693117   10.70239997   2      37  H
   -1.94467476   12.23210440    6.91290699   2      38  H
   -2.70492269   13.36391816    8.07485462   2      39  H
   -3.74657502   12.35718753    6.98870184   2      40  H
    0.23480597    6.23712181    7.54084826   2      41  H
   -1.77088000    6.97679801   11.32820330   2      42  H
    0.12035254    3.78781419    7.94002871   2      43  H
   -1.86732130    4.51987331   11.75721145   2      44  H
   -1.59713416   12.82570424   10.62231584   2      45  H
    1.26890892   12.70927876    7.35419558   2      46  H
   -1.20021119   15.25209777   10.90196433   2      47  H
    1.68086934   15.14821665    7.62534223   2      48  H
   -1.51774072   17.55595300   10.47436002   2      49  H
   -0.17749233   17.24190115   11.66733079   2      50  H
   -0.25471456   18.80912869   10.77621382   2      51  H
    0.69097721    1.61931873    8.70323408   2      52  H
   -0.94161652    1.65321982    7.89827334   2      53  H
   -0.51185607    0.31662454    9.03041949   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    68
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10      10:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      19:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     169:  180   31:   50   36:   44
          25       1:   11   69:  180    1:   35
          26     152:  166   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      17:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     170:  180   52:   72   52:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33      12:  151   69:  180    1:   35
          34     144:  158   37:   51   52:  180
          35       1:    9   51:   68    1:   35
          36     170:  180   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38     172:  180    1:   25   53:  180
          39     152:  166   51:   60    1:   36
          40     159:  169   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43       1:   18   35:   50   38:   44
          44       1:   74   95:  180   56:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   55
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      16:  151   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53     152:  171   61:  180    1:   36
          54     156:  174    1:   30    1:   35
          55     156:  171    1:   30   36:   44
          56     167:  180   51:   68   37:   44
          57     165:  180   52:   69   45:   51
          58     152:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   16   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55530

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1855    -5649.2050    -5649.2050  0.00370 -3.1613
   scf:    2    -5649.1865    -5649.1847    -5649.1847  0.00262 -3.1223
   scf:    3    -5649.1854    -5649.1916    -5649.1916  0.00198 -3.1391
   scf:    4    -5649.1852    -5649.1856    -5649.1856  0.00070 -3.1536
   scf:    5    -5649.1852    -5649.1852    -5649.1852  0.00020 -3.1514
   scf:    6    -5649.1852    -5649.1851    -5649.1851  0.00013 -3.1504
   scf:    7    -5649.1852    -5649.1850    -5649.1850  0.00012 -3.1503
   scf:    8    -5649.1852    -5649.1848    -5649.1848  0.00012 -3.1508
   scf:    9    -5649.1852    -5649.1848    -5649.1848  0.00011 -3.1509
   scf:   10    -5649.1852    -5649.1849    -5649.1849  0.00008 -3.1508

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00007640
SCF cycle converged after   10 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1852

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.035965    0.002171    0.004964
----------------------------------------
   Max    0.060751
   Res    0.020615    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.060751    constrained

Stress-tensor-Voigt (kbar):        0.01        0.04        0.00        0.00       -0.01        0.00
(Free)E + p*V (eV/cell)    -5649.8201
Target enthalpy (eV/cell)    -5649.1852
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.296   0.608   0.425   0.752   0.162   0.524   0.193   0.709
              0.042   0.032   0.004   0.014   0.038
   2  3.806   0.297   0.606   0.365   0.760   0.222   0.567   0.195   0.665
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.440   0.545   0.455   0.714   0.452   0.476   0.244   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.990   0.432   0.548   0.472   0.690   0.493   0.462   0.249   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.149   0.522   0.491   0.559   0.740   0.588   0.408   0.242   0.359
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.392   0.581   0.377   0.705   0.269   0.559   0.269   0.609
              0.049   0.036   0.006   0.041   0.049
   8  4.115   0.510   0.496   0.498   0.701   0.622   0.485   0.254   0.308
              0.066   0.040   0.031   0.047   0.057
  10  3.906   0.370   0.588   0.317   0.619   0.384   0.574   0.336   0.536
              0.049   0.040   0.023   0.027   0.042
  11  3.806   0.303   0.603   0.133   0.700   0.503   0.726   0.261   0.459
              0.032   0.016   0.012   0.023   0.037
  12  3.772   0.281   0.614   0.280   0.692   0.343   0.626   0.245   0.563
              0.047   0.023   0.016   0.017   0.027
  13  3.807   0.300   0.602   0.130   0.694   0.539   0.736   0.252   0.426
              0.028   0.014   0.014   0.026   0.044
  14  3.776   0.276   0.616   0.473   0.645   0.205   0.479   0.288   0.668
              0.034   0.031   0.007   0.013   0.042
  15  3.528  -0.074   0.822   0.377   0.280   0.093   0.509   0.574   0.791
              0.017   0.028   0.034   0.032   0.046
  16  3.943   0.409   0.562   0.455   0.480   0.609   0.478   0.455   0.319
              0.030   0.050   0.041   0.025   0.031
  17  3.800   0.301   0.608   0.444   0.249   0.628   0.512   0.629   0.298
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.299   0.612   0.327   0.340   0.611   0.595   0.564   0.306
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.361   0.378   0.655   0.571   0.535   0.295
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.601   0.470   0.257   0.643   0.491   0.624   0.299
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.374   0.590   0.271   0.427   0.593   0.608   0.506   0.332
              0.044   0.047   0.044   0.024   0.029
  22  3.939   0.407   0.568   0.455   0.501   0.559   0.477   0.420   0.370
              0.035   0.047   0.036   0.024   0.039
  23  3.786   0.303   0.614   0.406   0.409   0.435   0.534   0.491   0.461
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.310   0.603   0.389   0.383   0.531   0.547   0.512   0.395
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.294   0.604   0.431   0.402   0.561   0.518   0.507   0.379
              0.034   0.037   0.019   0.012   0.025
  26  3.810   0.303   0.600   0.438   0.471   0.461   0.512   0.450   0.450
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.278   0.498   0.522   0.599   0.437   0.407
              0.043   0.043   0.039   0.021   0.042
  30  3.380  -0.155   0.881   0.103   0.216   0.172   0.747   0.632   0.681
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.156   0.881   0.128   0.233   0.130   0.719   0.615   0.727
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.237   0.846   0.288   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.843   0.289   0.043   0.037   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.034
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.177   0.751   0.339   0.023   0.024   0.040
  41  1.237   0.848   0.287   0.025   0.041   0.036
  42  1.237   0.837   0.296   0.033   0.035   0.037
  43  1.244   0.846   0.288   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.036
  45  1.230   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.029   0.037   0.035
  47  1.243   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.728   0.349   0.033   0.034   0.031
  51  1.172   0.738   0.338   0.034   0.030   0.032
  52  1.177   0.730   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.622   0.329   0.734   0.737   0.840   0.371   0.455   0.412   0.620
              0.028   0.016   0.022   0.030   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.068   1.238   0.387   1.342   1.666   0.953   0.049   0.039   0.134
              0.088   0.033   0.028   0.050   0.062
  28  6.073   1.251   0.371   1.069   1.417   1.564   0.093   0.048   0.016
              0.050   0.054   0.045   0.035   0.059
  29  6.074   1.251   0.371   0.980   1.368   1.703   0.115   0.039   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     68
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.73815494   10.26237174    8.91726599   1       1  C
    0.62754057    8.87301716    9.04568585   1       2  C
   -0.40528697   11.10099683    8.86873153   1       3  C
   -0.64579319    8.26486997    9.17077513   1       4  C
   -1.69888891   10.49047501    8.82238394   1       5  C
   -1.79449830    9.08441993    9.03943922   1       6  C
   -2.86004381   11.24203377    8.51853780   3       7  N
   -4.10022419   10.95408298    9.12943610   1       8  C
   -3.37930793    8.27356507    8.99587532   4       9  S
   -4.44810328    9.61711293    9.46678682   1      10  C
   -5.05542741   11.97116987    9.38119788   1      11  C
   -6.31479366   11.66074217    9.93105558   1      12  C
   -5.68963086    9.31384805   10.05562727   1      13  C
   -6.63240055   10.33178825   10.28035468   1      14  C
   -2.81185593   12.36008843    7.57831153   1      15  C
   -0.76327268    6.79167869    9.39742635   1      16  C
   -0.23183248    5.86647634    8.46961782   1      17  C
   -1.36173301    6.27628861   10.57852360   1      18  C
   -0.30003065    4.47560418    8.69290984   1      19  C
   -1.41740080    4.89695260   10.81672173   1      20  C
   -0.90411812    3.97162438    9.86822574   1      21  C
   -0.20803182   12.57985370    8.96542226   1      22  C
   -0.88876783   13.33732081    9.94847715   1      23  C
    0.72064940   13.26338777    8.14019506   1      24  C
   -0.65849339   14.71485534   10.10816130   1      25  C
    0.95174562   14.64256882    8.28776035   1      26  C
    0.26302567   15.39269084    9.27633394   1      27  C
    0.63031887   17.12908485    9.35364247   4      28  S
   -1.08558716    2.25165210   10.27449346   4      29  S
   -0.43794234   17.71781827   10.69717404   1      30  C
   -0.38946231    1.40262883    8.83267921   1      31  C
    1.74431995   10.72783527    8.92190969   2      32  H
    1.53262077    8.24205792    9.11814786   2      33  H
   -4.82025849   13.02196353    9.13759960   2      34  H
   -7.05211989   12.46497235   10.09295048   2      35  H
   -5.92616358    8.26508059   10.31029428   2      36  H
   -7.61826962   10.08723972   10.71810347   2      37  H
   -1.95019383   12.22672441    6.89491560   2      38  H
   -2.69835007   13.35884754    8.06216294   2      39  H
   -3.75462340   12.35851633    6.98238106   2      40  H
    0.23342491    6.24179020    7.54087687   2      41  H
   -1.78107924    6.97430861   11.32418067   2      42  H
    0.12375602    3.79278615    7.93721726   2      43  H
   -1.86847509    4.51797505   11.75428013   2      44  H
   -1.60214333   12.82382833   10.61716734   2      45  H
    1.26395427   12.71003558    7.35555185   2      46  H
   -1.20282460   15.25058460   10.90367924   2      47  H
    1.67853962   15.14654800    7.62784604   2      48  H
   -1.51418372   17.55643591   10.47391226   2      49  H
   -0.17943306   17.24745563   11.67045578   2      50  H
   -0.24988221   18.81156681   10.77018322   2      51  H
    0.69339649    1.61582222    8.70236818   2      52  H
   -0.93669266    1.65263104    7.89858618   2      53  H
   -0.51218457    0.31752047    9.03338356   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    69
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10      10:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      19:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     169:  180   31:   50   36:   44
          25       1:   11   69:  180    1:   35
          26     152:  166   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      17:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     170:  180   52:   72   52:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33      12:  151   69:  180    1:   35
          34     144:  158   37:   51   52:  180
          35       1:    9   51:   68    1:   35
          36     170:  180   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38     172:  180    1:   25   53:  180
          39     152:  166   51:   60    1:   36
          40     159:  169   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43       1:   18   35:   50   38:   44
          44       1:   74   95:  180   56:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   55
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      16:  151   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53     152:  171   61:  180    1:   36
          54     156:  174    1:   30    1:   35
          55     156:  171    1:   30   36:   44
          56     167:  180   51:   68   37:   44
          57     165:  180   52:   69   45:   51
          58     152:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   16   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55429

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1836    -5649.2104    -5649.2104  0.00838 -3.1523
   scf:    2    -5649.1857    -5649.1818    -5649.1818  0.00423 -3.0922
   scf:    3    -5649.1835    -5649.1907    -5649.1907  0.00324 -3.1163
   scf:    4    -5649.1830    -5649.1831    -5649.1831  0.00116 -3.1402
   scf:    5    -5649.1830    -5649.1828    -5649.1828  0.00040 -3.1375
   scf:    6    -5649.1830    -5649.1827    -5649.1827  0.00020 -3.1349
   scf:    7    -5649.1830    -5649.1826    -5649.1826  0.00018 -3.1348
   scf:    8    -5649.1830    -5649.1823    -5649.1823  0.00018 -3.1357
   scf:    9    -5649.1830    -5649.1823    -5649.1823  0.00016 -3.1359
   scf:   10    -5649.1830    -5649.1825    -5649.1825  0.00013 -3.1357
   scf:   11    -5649.1830    -5649.1826    -5649.1826  0.00011 -3.1355
   scf:   12    -5649.1830    -5649.1827    -5649.1827  0.00008 -3.1357

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00007537
SCF cycle converged after   12 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1830

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.028733   -0.002255   -0.002932
----------------------------------------
   Max    0.254145
   Res    0.059612    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.254145    constrained

Stress-tensor-Voigt (kbar):        0.00        0.04       -0.00        0.01       -0.01        0.01
(Free)E + p*V (eV/cell)    -5649.6414
Target enthalpy (eV/cell)    -5649.1830
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.799   0.297   0.608   0.427   0.751   0.161   0.523   0.194   0.709
              0.042   0.032   0.004   0.014   0.038
   2  3.805   0.297   0.606   0.366   0.760   0.222   0.567   0.195   0.665
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.440   0.545   0.455   0.714   0.452   0.476   0.245   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.989   0.431   0.548   0.472   0.690   0.492   0.463   0.250   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.149   0.521   0.491   0.560   0.739   0.589   0.408   0.243   0.359
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.392   0.581   0.377   0.705   0.268   0.559   0.269   0.610
              0.049   0.036   0.007   0.041   0.049
   8  4.114   0.510   0.496   0.498   0.701   0.622   0.485   0.254   0.308
              0.066   0.041   0.031   0.046   0.057
  10  3.905   0.372   0.588   0.318   0.618   0.386   0.573   0.337   0.534
              0.049   0.040   0.023   0.027   0.042
  11  3.806   0.303   0.603   0.132   0.698   0.505   0.727   0.263   0.457
              0.031   0.016   0.012   0.023   0.037
  12  3.772   0.281   0.614   0.280   0.691   0.344   0.625   0.246   0.562
              0.047   0.023   0.016   0.017   0.027
  13  3.807   0.298   0.603   0.129   0.692   0.539   0.739   0.254   0.427
              0.028   0.014   0.015   0.026   0.044
  14  3.776   0.278   0.615   0.473   0.642   0.208   0.479   0.290   0.665
              0.034   0.031   0.007   0.013   0.042
  15  3.527  -0.076   0.823   0.378   0.281   0.090   0.508   0.574   0.793
              0.017   0.028   0.034   0.031   0.046
  16  3.943   0.408   0.562   0.455   0.479   0.608   0.478   0.455   0.319
              0.030   0.050   0.041   0.024   0.031
  17  3.800   0.301   0.608   0.444   0.250   0.628   0.512   0.629   0.298
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.299   0.612   0.328   0.341   0.609   0.595   0.563   0.308
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.362   0.376   0.655   0.570   0.536   0.295
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.303   0.600   0.469   0.259   0.641   0.492   0.622   0.300
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.374   0.590   0.271   0.427   0.593   0.608   0.506   0.333
              0.044   0.047   0.044   0.024   0.029
  22  3.938   0.407   0.569   0.454   0.500   0.558   0.477   0.420   0.371
              0.035   0.047   0.036   0.024   0.039
  23  3.786   0.302   0.615   0.405   0.411   0.433   0.535   0.489   0.462
              0.035   0.037   0.022   0.015   0.025
  24  3.798   0.309   0.604   0.390   0.382   0.530   0.546   0.513   0.395
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.294   0.603   0.432   0.403   0.559   0.517   0.505   0.382
              0.034   0.037   0.019   0.012   0.026
  26  3.809   0.303   0.601   0.438   0.469   0.461   0.511   0.451   0.450
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.278   0.497   0.522   0.599   0.437   0.407
              0.043   0.043   0.039   0.021   0.042
  30  3.380  -0.156   0.882   0.105   0.215   0.171   0.745   0.634   0.681
              0.008   0.012   0.039   0.017   0.028
  31  3.380  -0.158   0.882   0.129   0.231   0.130   0.719   0.617   0.727
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.237   0.847   0.288   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.843   0.289   0.043   0.037   0.025
  35  1.239   0.862   0.275   0.034   0.035   0.034
  36  1.242   0.857   0.280   0.046   0.034   0.024
  37  1.239   0.863   0.273   0.022   0.039   0.043
  38  1.179   0.737   0.352   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.177   0.751   0.339   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.025   0.041   0.036
  42  1.238   0.837   0.296   0.033   0.035   0.037
  43  1.245   0.846   0.288   0.036   0.037   0.038
  44  1.241   0.857   0.282   0.025   0.042   0.036
  45  1.231   0.829   0.298   0.028   0.036   0.040
  46  1.232   0.833   0.297   0.029   0.037   0.035
  47  1.242   0.842   0.290   0.032   0.042   0.036
  48  1.242   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.033   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.731   0.347   0.032   0.032   0.035
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.330   0.733   0.741   0.838   0.373   0.453   0.412   0.618
              0.027   0.016   0.022   0.030   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.069   1.239   0.386   1.346   1.666   0.954   0.048   0.038   0.133
              0.087   0.033   0.028   0.050   0.062
  28  6.073   1.251   0.371   1.068   1.420   1.562   0.093   0.048   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.074   1.250   0.371   0.979   1.368   1.703   0.116   0.039   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     69
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.74159402   10.26106806    8.90704433   1       1  C
    0.62900916    8.87068129    9.03518500   1       2  C
   -0.40208139   11.10067450    8.86803006   1       3  C
   -0.64379568    8.26483238    9.17014858   1       4  C
   -1.69693792   10.49061579    8.82720527   1       5  C
   -1.79395635    9.08442341    9.04363675   1       6  C
   -2.86008884   11.24369680    8.53114928   3       7  N
   -4.10080932   10.95347332    9.13656936   1       8  C
   -3.37851976    8.27117687    9.01099794   4       9  S
   -4.44577503    9.61529714    9.47291881   1      10  C
   -5.05809157   11.97016557    9.37913095   1      11  C
   -6.32113224   11.65830190    9.92098837   1      12  C
   -5.69146596    9.31502704   10.05725649   1      13  C
   -6.63981885   10.33343295   10.27206088   1      14  C
   -2.81110536   12.36192480    7.59195187   1      15  C
   -0.75991607    6.78960506    9.39865471   1      16  C
   -0.23052009    5.86373588    8.47102374   1      17  C
   -1.35867983    6.27571291   10.57970442   1      18  C
   -0.30244707    4.47373363    8.69380651   1      19  C
   -1.41915345    4.89619332   10.81827881   1      20  C
   -0.90703645    3.97037643    9.86944669   1      21  C
   -0.20399921   12.57948836    8.96462261   1      22  C
   -0.88593321   13.33672136    9.94794424   1      23  C
    0.72457855   13.26511251    8.14009134   1      24  C
   -0.65985985   14.71506785   10.10630500   1      25  C
    0.95254354   14.64257539    8.28572519   1      26  C
    0.25980678   15.39354946    9.27125701   1      27  C
    0.62456671   17.13028556    9.34803323   4      28  S
   -1.09028892    2.25064665   10.27483290   4      29  S
   -0.43979316   17.71642686   10.69660080   1      30  C
   -0.39150583    1.40296215    8.83159073   1      31  C
    1.74494490   10.72833809    8.90443411   2      32  H
    1.53391518    8.23897189    9.10146746   2      33  H
   -4.81986514   13.02070727    9.13696412   2      34  H
   -7.05973155   12.46449509   10.07510893   2      35  H
   -5.92638818    8.26610415   10.31545852   2      36  H
   -7.62599817   10.08697065   10.70440946   2      37  H
   -1.94538101   12.23141596    6.91060473   2      38  H
   -2.70408163   13.36326930    8.07323054   2      39  H
   -3.74760493   12.35735757    6.98789300   2      40  H
    0.23462924    6.23771920    7.54085192   2      41  H
   -1.77218514    6.97647946   11.32768855   2      42  H
    0.12078807    3.78845043    7.93966894   2      43  H
   -1.86746894    4.51963040   11.75683634   2      44  H
   -1.59777516   12.82546419   10.62165701   2      45  H
    1.26827490   12.70937561    7.35436914   2      46  H
   -1.20054561   15.25190414   10.90218378   2      47  H
    1.68057122   15.14800312    7.62566263   2      48  H
   -1.51728555   17.55601479   10.47430273   2      49  H
   -0.17774068   17.24261193   11.66773068   2      50  H
   -0.25409619   18.80944069   10.77544211   2      51  H
    0.69128679    1.61887130    8.70312327   2      52  H
   -0.94098644    1.65314448    7.89831337   2      53  H
   -0.51189811    0.31673919    9.03079879   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    70
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     153:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  152   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10      10:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      19:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     169:  180   31:   50   36:   44
          25       1:   11   69:  180    1:   35
          26     152:  166   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      17:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     170:  180   52:   72   52:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33      12:  151   69:  180    1:   35
          34     144:  158   37:   51   52:  180
          35       1:    9   51:   68    1:   35
          36     170:  180   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38     172:  180    1:   25   53:  180
          39     152:  166   51:   60    1:   36
          40     159:  169   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43       1:   18   35:   50   38:   44
          44       1:   74   95:  180   56:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   55
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      16:  151   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53     152:  171   61:  180    1:   36
          54     156:  174    1:   30    1:   35
          55     156:  171    1:   30   36:   44
          56     167:  180   51:   68   37:   44
          57     165:  180   52:   69   45:   51
          58     152:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   16   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55515

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1858    -5649.1572    -5649.1572  0.01026 -3.1384
   scf:    2    -5649.1871    -5649.1844    -5649.1844  0.00385 -3.1785
   scf:    3    -5649.1857    -5649.1777    -5649.1777  0.00267 -3.1636
   scf:    4    -5649.1853    -5649.1845    -5649.1845  0.00086 -3.1447
   scf:    5    -5649.1853    -5649.1850    -5649.1850  0.00030 -3.1504
   scf:    6    -5649.1853    -5649.1851    -5649.1851  0.00016 -3.1501
   scf:    7    -5649.1853    -5649.1849    -5649.1849  0.00014 -3.1496
   scf:    8    -5649.1853    -5649.1847    -5649.1847  0.00014 -3.1495
   scf:    9    -5649.1853    -5649.1848    -5649.1848  0.00012 -3.1498
   scf:   10    -5649.1853    -5649.1850    -5649.1850  0.00007 -3.1499

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00007024
SCF cycle converged after   10 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1853

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.033628    0.001796    0.002409
----------------------------------------
   Max    0.078263
   Res    0.024357    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.078263    constrained

Stress-tensor-Voigt (kbar):        0.00        0.04        0.00        0.01       -0.01        0.00
(Free)E + p*V (eV/cell)    -5649.7828
Target enthalpy (eV/cell)    -5649.1853
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.296   0.608   0.426   0.752   0.162   0.524   0.193   0.709
              0.042   0.032   0.004   0.014   0.038
   2  3.805   0.297   0.606   0.365   0.760   0.222   0.567   0.195   0.665
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.440   0.545   0.455   0.714   0.452   0.476   0.245   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.990   0.432   0.548   0.472   0.690   0.493   0.462   0.249   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.149   0.521   0.491   0.559   0.740   0.588   0.408   0.243   0.359
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.392   0.581   0.377   0.705   0.269   0.559   0.269   0.609
              0.049   0.036   0.006   0.041   0.049
   8  4.115   0.510   0.496   0.498   0.701   0.622   0.485   0.254   0.308
              0.066   0.040   0.031   0.047   0.057
  10  3.906   0.371   0.588   0.317   0.618   0.384   0.574   0.336   0.536
              0.049   0.040   0.023   0.027   0.042
  11  3.806   0.303   0.603   0.133   0.700   0.503   0.726   0.261   0.458
              0.032   0.016   0.012   0.023   0.037
  12  3.772   0.281   0.614   0.280   0.692   0.343   0.626   0.245   0.563
              0.047   0.023   0.016   0.017   0.027
  13  3.807   0.300   0.602   0.130   0.693   0.539   0.737   0.253   0.426
              0.028   0.014   0.014   0.026   0.044
  14  3.776   0.276   0.616   0.473   0.644   0.205   0.479   0.289   0.667
              0.034   0.031   0.007   0.013   0.042
  15  3.528  -0.075   0.822   0.377   0.280   0.092   0.509   0.574   0.791
              0.017   0.028   0.034   0.032   0.046
  16  3.943   0.409   0.562   0.455   0.480   0.609   0.478   0.455   0.319
              0.030   0.050   0.041   0.024   0.031
  17  3.800   0.301   0.608   0.444   0.249   0.628   0.512   0.629   0.298
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.299   0.612   0.327   0.340   0.611   0.595   0.564   0.306
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.361   0.378   0.655   0.571   0.535   0.295
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.601   0.470   0.257   0.642   0.491   0.624   0.299
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.374   0.590   0.271   0.427   0.593   0.608   0.506   0.332
              0.044   0.047   0.044   0.024   0.029
  22  3.939   0.407   0.569   0.455   0.501   0.559   0.477   0.420   0.370
              0.035   0.047   0.036   0.024   0.039
  23  3.786   0.303   0.614   0.406   0.409   0.434   0.534   0.491   0.461
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.389   0.382   0.531   0.547   0.512   0.395
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.294   0.604   0.431   0.402   0.561   0.518   0.507   0.380
              0.034   0.037   0.019   0.012   0.025
  26  3.810   0.303   0.600   0.438   0.471   0.461   0.512   0.450   0.450
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.278   0.498   0.522   0.599   0.437   0.407
              0.043   0.043   0.039   0.021   0.042
  30  3.380  -0.155   0.881   0.104   0.216   0.171   0.746   0.632   0.681
              0.008   0.012   0.038   0.017   0.028
  31  3.380  -0.156   0.881   0.129   0.232   0.130   0.719   0.615   0.727
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.237   0.846   0.288   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.843   0.289   0.043   0.037   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.034
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.177   0.751   0.339   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.025   0.041   0.036
  42  1.237   0.837   0.296   0.033   0.035   0.037
  43  1.244   0.846   0.288   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.036
  45  1.231   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.029   0.037   0.035
  47  1.243   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.175   0.728   0.349   0.033   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.730   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.622   0.329   0.734   0.738   0.840   0.371   0.455   0.412   0.619
              0.028   0.016   0.022   0.030   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.068   1.238   0.387   1.343   1.666   0.953   0.049   0.039   0.134
              0.088   0.033   0.028   0.050   0.062
  28  6.073   1.251   0.371   1.069   1.417   1.564   0.093   0.048   0.016
              0.050   0.054   0.045   0.035   0.059
  29  6.074   1.251   0.371   0.979   1.368   1.703   0.115   0.039   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   28.  Mean atomic displacement =    0.0135

                     ====================================
                        Begin CG opt. move =     70
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.73968219   10.26242396    8.91580461   1       1  C
    0.62835358    8.87174794    9.04435781   1       2  C
   -0.40486172   11.10149855    8.86935505   1       3  C
   -0.64466095    8.26588539    9.17080793   1       4  C
   -1.69737556   10.49014655    8.82264967   1       5  C
   -1.79523550    9.08617410    9.03942254   1       6  C
   -2.86133266   11.24252102    8.51959249   3       7  N
   -4.10072641   10.95535721    9.13039473   1       8  C
   -3.38136012    8.27274208    8.99770857   4       9  S
   -4.44540551    9.61534566    9.46621221   1      10  C
   -5.05642602   11.97154377    9.38167612   1      11  C
   -6.31600015   11.65793981    9.93071751   1      12  C
   -5.68933275    9.31479921   10.05694338   1      13  C
   -6.63506207   10.33480806   10.27870482   1      14  C
   -2.81304204   12.35961975    7.58154636   1      15  C
   -0.76158278    6.79060686    9.39816181   1      16  C
   -0.23222375    5.86490300    8.47142024   1      17  C
   -1.36050108    6.27598619   10.57809560   1      18  C
   -0.30003414    4.47566726    8.69293159   1      19  C
   -1.41847322    4.89661937   10.81703722   1      20  C
   -0.90400357    3.97254534    9.86824246   1      21  C
   -0.20696681   12.57825411    8.96362523   1      22  C
   -0.88791445   13.33578093    9.94808903   1      23  C
    0.72147651   13.26537925    8.14125863   1      24  C
   -0.65944331   14.71514319   10.10828814   1      25  C
    0.95189416   14.64074269    8.28747097   1      26  C
    0.26357983   15.39251264    9.27419159   1      27  C
    0.62898799   17.12799582    9.35351618   4      28  S
   -1.08580190    2.25242224   10.27469597   4      29  S
   -0.43814746   17.71776912   10.69752668   1      30  C
   -0.38905001    1.40278238    8.83156252   1      31  C
    1.74194525   10.72790566    8.91960102   2      32  H
    1.53213616    8.24258263    9.11564275   2      33  H
   -4.81925224   13.02096208    9.13715941   2      34  H
   -7.05295992   12.46557987   10.09059675   2      35  H
   -5.92543642    8.26506831   10.31088006   2      36  H
   -7.61873761   10.08763014   10.71573993   2      37  H
   -1.94885270   12.22625406    6.89712142   2      38  H
   -2.69918222   13.35905518    8.06461135   2      39  H
   -3.75238575   12.35776578    6.98352579   2      40  H
    0.23406251    6.24145417    7.54035669   2      41  H
   -1.77941903    6.97463200   11.32456864   2      42  H
    0.12282122    3.79211073    7.93713219   2      43  H
   -1.86938970    4.51866891   11.75405192   2      44  H
   -1.60215978   12.82390783   10.61852949   2      45  H
    1.26502023   12.70960282    7.35512825   2      46  H
   -1.20405278   15.25216517   10.90446734   2      47  H
    1.67904280   15.14753704    7.62653420   2      48  H
   -1.51451923   17.55655047   10.47372159   2      49  H
   -0.17900077   17.24691623   11.66984411   2      50  H
   -0.25028926   18.80993736   10.77044352   2      51  H
    0.69349107    1.61640677    8.70274078   2      52  H
   -0.93775141    1.65294674    7.89838408   2      53  H
   -0.51238188    0.31799874    9.03359021   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    71
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10      10:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      19:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     169:  180   31:   50   36:   44
          25       1:   11   69:  180    1:   35
          26     152:  166   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      17:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     170:  180   52:   72   52:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33      12:  151   69:  180    1:   35
          34     144:  158   37:   51   52:  180
          35       1:    9   51:   68    1:   35
          36     170:  180   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38     172:  180    1:   25   53:  180
          39     152:  166   51:   60    1:   36
          40     159:  169   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43       1:   18   35:   50   38:   44
          44       1:   74   95:  180   56:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   55
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      16:  151   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53     152:  171   61:  180    1:   36
          54     156:  174    1:   30    1:   35
          55     156:  171    1:   30   36:   44
          56     167:  180   51:   68   37:   44
          57     165:  180   52:   69   45:   51
          58     152:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   16   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55447

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1876    -5649.2226    -5649.2226  0.00832 -3.1510
   scf:    2    -5649.1910    -5649.1853    -5649.1853  0.00536 -3.0945
   scf:    3    -5649.1872    -5649.2026    -5649.2026  0.00365 -3.1247
   scf:    4    -5649.1869    -5649.1875    -5649.1875  0.00060 -3.1394
   scf:    5    -5649.1868    -5649.1871    -5649.1871  0.00039 -3.1380
   scf:    6    -5649.1868    -5649.1866    -5649.1866  0.00016 -3.1351
   scf:    7    -5649.1868    -5649.1864    -5649.1864  0.00016 -3.1351
   scf:    8    -5649.1868    -5649.1860    -5649.1860  0.00015 -3.1360
   scf:    9    -5649.1868    -5649.1860    -5649.1860  0.00015 -3.1362
   scf:   10    -5649.1868    -5649.1865    -5649.1865  0.00006 -3.1360

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005635
SCF cycle converged after   10 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1868

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.037798   -0.001203   -0.002780
----------------------------------------
   Max    0.075094
   Res    0.024594    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.075094    constrained

Stress-tensor-Voigt (kbar):        0.01        0.03        0.00        0.00       -0.01        0.00
(Free)E + p*V (eV/cell)    -5649.6346
Target enthalpy (eV/cell)    -5649.1868
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.425   0.751   0.160   0.524   0.193   0.710
              0.042   0.032   0.004   0.014   0.038
   2  3.805   0.296   0.607   0.365   0.759   0.221   0.567   0.195   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.439   0.546   0.455   0.713   0.452   0.476   0.245   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.989   0.432   0.548   0.472   0.690   0.492   0.462   0.249   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.520   0.492   0.559   0.738   0.588   0.409   0.243   0.359
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.393   0.581   0.378   0.705   0.269   0.559   0.268   0.609
              0.049   0.036   0.007   0.041   0.049
   8  4.115   0.511   0.495   0.498   0.701   0.623   0.484   0.253   0.308
              0.066   0.041   0.031   0.046   0.057
  10  3.906   0.371   0.588   0.317   0.617   0.385   0.574   0.337   0.535
              0.049   0.040   0.023   0.027   0.042
  11  3.806   0.303   0.603   0.133   0.699   0.505   0.727   0.262   0.457
              0.031   0.016   0.012   0.023   0.037
  12  3.772   0.281   0.614   0.279   0.690   0.345   0.627   0.247   0.561
              0.047   0.023   0.016   0.017   0.027
  13  3.807   0.301   0.602   0.129   0.694   0.540   0.737   0.252   0.425
              0.028   0.014   0.014   0.026   0.044
  14  3.776   0.276   0.616   0.472   0.641   0.207   0.481   0.291   0.666
              0.034   0.031   0.007   0.013   0.042
  15  3.529  -0.075   0.822   0.378   0.281   0.091   0.508   0.574   0.792
              0.017   0.028   0.034   0.031   0.046
  16  3.943   0.408   0.562   0.455   0.480   0.608   0.479   0.455   0.320
              0.030   0.050   0.041   0.025   0.031
  17  3.800   0.302   0.607   0.444   0.251   0.627   0.512   0.628   0.298
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.299   0.612   0.328   0.341   0.609   0.594   0.564   0.308
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.289   0.606   0.362   0.376   0.655   0.571   0.536   0.296
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.601   0.470   0.259   0.641   0.491   0.623   0.300
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.374   0.590   0.271   0.427   0.593   0.607   0.506   0.333
              0.044   0.047   0.044   0.024   0.029
  22  3.938   0.406   0.569   0.454   0.500   0.559   0.478   0.420   0.371
              0.035   0.047   0.036   0.024   0.039
  23  3.786   0.304   0.614   0.406   0.411   0.434   0.533   0.489   0.461
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.389   0.382   0.530   0.547   0.512   0.395
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.296   0.603   0.432   0.405   0.560   0.516   0.504   0.380
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.437   0.470   0.462   0.513   0.451   0.450
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.278   0.498   0.522   0.599   0.437   0.407
              0.043   0.043   0.039   0.021   0.042
  30  3.379  -0.158   0.882   0.103   0.215   0.171   0.747   0.634   0.681
              0.008   0.012   0.039   0.017   0.028
  31  3.380  -0.158   0.882   0.129   0.232   0.129   0.718   0.616   0.727
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.843   0.289   0.043   0.037   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.034
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.023   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.237   0.848   0.287   0.025   0.041   0.036
  42  1.238   0.837   0.296   0.033   0.035   0.037
  43  1.244   0.846   0.288   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.036
  45  1.231   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.296   0.029   0.037   0.035
  47  1.242   0.842   0.290   0.032   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.033   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.731   0.348   0.032   0.032   0.035
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.331   0.733   0.741   0.839   0.373   0.453   0.412   0.617
              0.027   0.016   0.022   0.030   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.068   1.238   0.387   1.344   1.665   0.954   0.049   0.038   0.133
              0.087   0.033   0.028   0.050   0.062
  28  6.073   1.250   0.371   1.068   1.419   1.562   0.093   0.048   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.074   1.251   0.371   0.979   1.368   1.704   0.115   0.039   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     71
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.73982843   10.26232024    8.91513453   1       1  C
    0.62840373    8.87166635    9.04365617   1       2  C
   -0.40464905   11.10143551    8.86925370   1       3  C
   -0.64459476    8.26580484    9.17075750   1       4  C
   -1.69734209   10.49018244    8.82299813   1       5  C
   -1.79513766    9.08604019    9.03974489   1       6  C
   -2.86123752   11.24261096    8.52047648   3       7  N
   -4.10073275   10.95521311    9.13086704   1       8  C
   -3.38114286    8.27262236    8.99872509   4       9  S
   -4.44543378    9.61534195    9.46672521   1      10  C
   -5.05655342   11.97143835    9.38148144   1      11  C
   -6.31639271   11.65796751    9.92997331   1      12  C
   -5.68949592    9.31481664   10.05696733   1      13  C
   -6.63542592   10.33470287   10.27819661   1      14  C
   -2.81289390   12.35979607    7.58234229   1      15  C
   -0.76145529    6.79053023    9.39819951   1      16  C
   -0.23209343    5.86481372    8.47138991   1      17  C
   -1.36036177    6.27596529   10.57821866   1      18  C
   -0.30021871    4.47551935    8.69299851   1      19  C
   -1.41852525    4.89658678   10.81713220   1      20  C
   -0.90423556    3.97237944    9.86833457   1      21  C
   -0.20673981   12.57834852    8.96370152   1      22  C
   -0.88776291   13.33585286    9.94807796   1      23  C
    0.72171379   13.26535884    8.14116934   1      24  C
   -0.65947517   14.71513743   10.10813645   1      25  C
    0.95194383   14.64088287    8.28733743   1      26  C
    0.26329123   15.39259195    9.27396712   1      27  C
    0.62864980   17.12817097    9.35309678   4      28  S
   -1.08614512    2.25228642   10.27470644   4      29  S
   -0.43827334   17.71766645   10.69745586   1      30  C
   -0.38923786    1.40279613    8.83156467   1      31  C
    1.74217470   10.72793873    8.91844089   2      32  H
    1.53227224    8.24230644    9.11455847   2      33  H
   -4.81929912   13.02094259    9.13714447   2      34  H
   -7.05347789   12.46549689   10.08941207   2      35  H
   -5.92550922    8.26514755   10.31123027   2      36  H
   -7.61929297   10.08757969   10.71487325   2      37  H
   -1.94858715   12.22664889    6.89815277   2      38  H
   -2.69955698   13.35937752    8.06527064   2      39  H
   -3.75202006   12.35773456    6.98385984   2      40  H
    0.23410586    6.24116848    7.54039457   2      41  H
   -1.77886570    6.97477331   11.32480728   2      42  H
    0.12266570    3.79183075    7.93732623   2      43  H
   -1.86924278    4.51874246   11.75426490   2      44  H
   -1.60182440   12.82402688   10.61876872   2      45  H
    1.26526918   12.70958544    7.35507018   2      46  H
   -1.20378451   15.25214521   10.90429267   2      47  H
    1.67915971   15.14757269    7.62646754   2      48  H
   -1.51473083   17.55650949   10.47376605   2      49  H
   -0.17890439   17.24658699   11.66968245   2      50  H
   -0.25058045   18.80989937   10.77082587   2      51  H
    0.69332246    1.61659528    8.70277004   2      52  H
   -0.93799886    1.65296187    7.89837868   2      53  H
   -0.51234488    0.31790239    9.03337669   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    72
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10      10:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   29    1:   37
          18      19:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23       1:    6    1:   29    1:   37
          24     169:  180   31:   50   36:   44
          25       1:   11   69:  180    1:   35
          26     152:  166   51:   68   37:   44
          27       1:    6   71:  180   45:   55
          28      17:  148   52:   94   56:  180
          29      10:  155   30:   50    1:   37
          30     170:  180   52:   72   52:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33      12:  151   69:  180    1:   35
          34     144:  158   37:   51   52:  180
          35       1:    9   51:   68    1:   35
          36     170:  180   29:   51   45:   52
          37     174:  180   73:  180   52:  180
          38     172:  180    1:   25   53:  180
          39     152:  166   51:   60    1:   36
          40     159:  169   29:   51   45:   52
          41     172:  180   61:  180    1:   36
          42       1:    7   68:  180   36:   44
          43       1:   18   35:   50   38:   44
          44       1:   74   95:  180   56:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   55
          47     167:  180   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      16:  151   51:   67   36:   44
          50     174:  180   69:  180   37:   44
          51       1:    8    1:   36   45:   51
          52      75:  148   95:  180   56:  180
          53     152:  171   61:  180    1:   36
          54     156:  174    1:   30    1:   35
          55     156:  171    1:   30   36:   44
          56     167:  180   51:   68   37:   44
          57     165:  180   52:   69   45:   51
          58     152:  173   69:  180   37:   44
          59     174:  180   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   16   52:   94   56:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55447

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1868    -5649.1840    -5649.1840  0.00032 -3.1370
   scf:    2    -5649.1869    -5649.1868    -5649.1868  0.00051 -3.1375
   scf:    3    -5649.1868    -5649.1853    -5649.1853  0.00019 -3.1372
   scf:    4    -5649.1868    -5649.1867    -5649.1867  0.00005 -3.1372

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005339
SCF cycle converged after    4 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1868

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.037791   -0.002513   -0.000647
----------------------------------------
   Max    0.068094
   Res    0.022609    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.068094    constrained

Stress-tensor-Voigt (kbar):        0.01        0.03        0.00        0.00       -0.01        0.00
(Free)E + p*V (eV/cell)    -5649.6409
Target enthalpy (eV/cell)    -5649.1868
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.426   0.751   0.160   0.524   0.193   0.710
              0.042   0.032   0.004   0.014   0.038
   2  3.805   0.296   0.607   0.365   0.759   0.221   0.567   0.195   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.439   0.546   0.455   0.713   0.452   0.476   0.245   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.989   0.432   0.548   0.472   0.690   0.492   0.462   0.249   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.520   0.492   0.559   0.738   0.588   0.409   0.243   0.359
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.393   0.581   0.378   0.705   0.269   0.559   0.268   0.609
              0.049   0.036   0.007   0.041   0.049
   8  4.115   0.511   0.495   0.498   0.701   0.623   0.484   0.253   0.308
              0.066   0.041   0.031   0.047   0.057
  10  3.906   0.371   0.588   0.317   0.617   0.385   0.574   0.337   0.535
              0.049   0.040   0.023   0.027   0.042
  11  3.806   0.303   0.603   0.133   0.699   0.505   0.727   0.262   0.457
              0.031   0.016   0.012   0.023   0.037
  12  3.772   0.281   0.614   0.279   0.690   0.345   0.627   0.247   0.561
              0.047   0.023   0.016   0.017   0.027
  13  3.807   0.301   0.602   0.130   0.694   0.539   0.737   0.252   0.425
              0.028   0.014   0.014   0.026   0.044
  14  3.776   0.276   0.616   0.472   0.642   0.207   0.480   0.291   0.666
              0.034   0.031   0.007   0.013   0.042
  15  3.528  -0.075   0.822   0.378   0.281   0.092   0.508   0.574   0.792
              0.017   0.028   0.034   0.031   0.046
  16  3.943   0.408   0.562   0.455   0.480   0.608   0.479   0.455   0.319
              0.030   0.050   0.041   0.025   0.031
  17  3.800   0.302   0.607   0.444   0.251   0.627   0.512   0.628   0.298
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.299   0.612   0.328   0.340   0.609   0.594   0.564   0.307
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.289   0.606   0.362   0.376   0.655   0.571   0.536   0.296
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.601   0.470   0.259   0.641   0.491   0.623   0.300
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.374   0.590   0.271   0.427   0.593   0.607   0.506   0.333
              0.044   0.047   0.044   0.024   0.029
  22  3.938   0.406   0.569   0.454   0.500   0.559   0.478   0.420   0.371
              0.035   0.047   0.036   0.024   0.039
  23  3.786   0.304   0.614   0.406   0.411   0.434   0.534   0.489   0.461
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.389   0.382   0.530   0.547   0.512   0.395
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.296   0.603   0.432   0.404   0.560   0.516   0.504   0.380
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.437   0.470   0.462   0.513   0.451   0.450
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.278   0.498   0.522   0.599   0.437   0.407
              0.043   0.043   0.039   0.021   0.042
  30  3.379  -0.157   0.882   0.104   0.215   0.171   0.746   0.634   0.681
              0.008   0.012   0.039   0.017   0.028
  31  3.380  -0.157   0.882   0.129   0.232   0.129   0.718   0.616   0.727
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.843   0.289   0.043   0.037   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.034
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.023   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.237   0.848   0.287   0.025   0.041   0.036
  42  1.238   0.837   0.296   0.033   0.035   0.037
  43  1.244   0.846   0.288   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.036
  45  1.231   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.296   0.029   0.037   0.035
  47  1.242   0.842   0.290   0.032   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.033   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.731   0.348   0.032   0.032   0.035
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.331   0.733   0.741   0.839   0.373   0.454   0.412   0.617
              0.027   0.016   0.022   0.030   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.068   1.238   0.387   1.344   1.665   0.954   0.049   0.038   0.133
              0.087   0.033   0.028   0.050   0.062
  28  6.073   1.250   0.371   1.068   1.418   1.562   0.093   0.048   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.074   1.251   0.371   0.979   1.368   1.704   0.115   0.039   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   29.  Mean atomic displacement =    0.0125

                     ====================================
                        Begin CG opt. move =     72
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.73731787   10.26308280    8.92325617   1       1  C
    0.62638429    8.87367375    9.05170787   1       2  C
   -0.40485290   11.10074161    8.87062719   1       3  C
   -0.64640665    8.26819170    9.17168576   1       4  C
   -1.69937362   10.49228075    8.81747041   1       5  C
   -1.79677975    9.08563273    9.03526206   1       6  C
   -2.86395526   11.23942330    8.51103217   3       7  N
   -4.10119111   10.95620281    9.12583691   1       8  C
   -3.38413826    8.27371514    8.98605406   4       9  S
   -4.44462135    9.61543242    9.45986921   1      10  C
   -5.05454021   11.97197925    9.38393209   1      11  C
   -6.31231016   11.65936244    9.93912849   1      12  C
   -5.68552916    9.31615058   10.05655317   1      13  C
   -6.63255614   10.33524542   10.28463145   1      14  C
   -2.81379892   12.35716606    7.57425205   1      15  C
   -0.76204278    6.79099644    9.39873031   1      16  C
   -0.23193936    5.86696769    8.46991028   1      17  C
   -1.36185753    6.27578861   10.57682078   1      18  C
   -0.29804427    4.47692609    8.69199180   1      19  C
   -1.41906437    4.89666598   10.81604316   1      20  C
   -0.90118670    3.97385467    9.86781350   1      21  C
   -0.20958237   12.57854539    8.96292878   1      22  C
   -0.88889419   13.33537546    9.94734431   1      23  C
    0.72007395   13.26465719    8.14169850   1      24  C
   -0.66079742   14.71444388   10.11108870   1      25  C
    0.95283642   14.63993702    8.28836785   1      26  C
    0.26484358   15.39080166    9.27734255   1      27  C
    0.63294836   17.12503262    9.35810579   4      28  S
   -1.08152679    2.25519340   10.27461053   4      29  S
   -0.43644424   17.71831351   10.69797357   1      30  C
   -0.38666026    1.40326904    8.83117879   1      31  C
    1.73857117   10.72881694    8.93243106   2      32  H
    1.53181686    8.24517468    9.12762734   2      33  H
   -4.81778965   13.02134632    9.13709144   2      34  H
   -7.04655432   12.46657896   10.10375992   2      35  H
   -5.92371000    8.26414336   10.30706714   2      36  H
   -7.61234092   10.08875323   10.72491012   2      37  H
   -1.95206910   12.22102521    6.88604508   2      38  H
   -2.69523465   13.35574918    8.05800995   2      39  H
   -3.75555826   12.35776112    6.97944022   2      40  H
    0.23308388    6.24393674    7.54119868   2      41  H
   -1.78498366    6.97353376   11.32214156   2      42  H
    0.12409426    3.79493657    7.93470745   2      43  H
   -1.87184263    4.51841585   11.75086287   2      44  H
   -1.60662320   12.82262210   10.61700432   2      45  H
    1.26266105   12.70955045    7.35547466   2      46  H
   -1.20698909   15.25280152   10.90560049   2      47  H
    1.67772578   15.14727592    7.62652562   2      48  H
   -1.51271488   17.55729003   10.47271894   2      49  H
   -0.17952593   17.25049284   11.67228496   2      50  H
   -0.24705675   18.80988467   10.76621828   2      51  H
    0.69645181    1.61455342    8.70263218   2      52  H
   -0.93585034    1.65310746    7.89794493   2      53  H
   -0.51294694    0.31899587    9.03634685   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    73
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7       1:   10   30:   50    1:   37
           8     169:  180   30:   50   36:   44
           9     157:  168   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15     170:  180   31:   50    1:   35
          16     138:  158   37:   51   45:   51
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     152:  166   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27       1:    9    1:   34   38:   44
          28      11:  148   52:   91   55:  180
          29      11:  156   30:   50    1:   37
          30       1:   10   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:   19   35:   50   38:   44
          33     172:  180   61:  180    1:   36
          34     173:  180    1:   29   36:   44
          35       1:    6   71:  180   45:   54
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     174:  180   69:  180   37:   44
          43     159:  169   29:   51   45:   52
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      12:  151   69:  180    1:   35
          50      16:  151   51:   67   36:   44
          51     174:  180   70:  180   45:   51
          52       1:    8    1:   36   45:   51
          53     152:  171   61:  180    1:   36
          54     149:  173   70:  180   45:   51
          55     167:  180   51:   60    1:   36
          56     167:  180   51:   68   37:   44
          57     157:  172    1:   29   36:   44
          58     152:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55403

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1886    -5649.2163    -5649.2163  0.00613 -3.1488
   scf:    2    -5649.1908    -5649.1870    -5649.1870  0.00516 -3.1483
   scf:    3    -5649.1885    -5649.1980    -5649.1980  0.00229 -3.1491
   scf:    4    -5649.1881    -5649.1883    -5649.1883  0.00048 -3.1524
   scf:    5    -5649.1881    -5649.1880    -5649.1880  0.00024 -3.1505
   scf:    6    -5649.1881    -5649.1879    -5649.1879  0.00017 -3.1496
   scf:    7    -5649.1881    -5649.1876    -5649.1876  0.00014 -3.1499
   scf:    8    -5649.1881    -5649.1875    -5649.1875  0.00012 -3.1499
   scf:    9    -5649.1881    -5649.1876    -5649.1876  0.00008 -3.1501

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008243
SCF cycle converged after    9 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1881

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.028184    0.001791   -0.001891
----------------------------------------
   Max    0.102731
   Res    0.027399    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.102731    constrained

Stress-tensor-Voigt (kbar):        0.00        0.02        0.00        0.01       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.5376
Target enthalpy (eV/cell)    -5649.1881
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.425   0.750   0.160   0.525   0.195   0.711
              0.042   0.032   0.004   0.014   0.038
   2  3.805   0.296   0.607   0.367   0.759   0.220   0.567   0.196   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.438   0.546   0.454   0.713   0.452   0.476   0.246   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.989   0.432   0.548   0.471   0.689   0.493   0.463   0.250   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.521   0.491   0.559   0.739   0.589   0.408   0.243   0.359
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.394   0.580   0.378   0.706   0.269   0.558   0.268   0.609
              0.049   0.036   0.007   0.041   0.049
   8  4.115   0.510   0.496   0.497   0.701   0.623   0.485   0.253   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.906   0.370   0.589   0.316   0.615   0.386   0.576   0.338   0.535
              0.049   0.040   0.023   0.026   0.042
  11  3.806   0.303   0.603   0.133   0.698   0.506   0.726   0.263   0.456
              0.031   0.016   0.012   0.022   0.037
  12  3.772   0.280   0.614   0.278   0.689   0.346   0.628   0.248   0.560
              0.047   0.023   0.016   0.016   0.027
  13  3.807   0.302   0.602   0.130   0.695   0.540   0.736   0.251   0.425
              0.028   0.014   0.015   0.025   0.044
  14  3.776   0.274   0.617   0.472   0.640   0.208   0.480   0.292   0.665
              0.034   0.031   0.007   0.013   0.042
  15  3.529  -0.074   0.822   0.379   0.280   0.092   0.508   0.575   0.791
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.409   0.562   0.455   0.480   0.608   0.478   0.455   0.320
              0.030   0.050   0.041   0.024   0.031
  17  3.800   0.301   0.608   0.444   0.250   0.627   0.512   0.629   0.298
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.299   0.612   0.329   0.342   0.607   0.594   0.563   0.309
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.363   0.375   0.656   0.570   0.537   0.295
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.601   0.469   0.260   0.640   0.492   0.622   0.301
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.373   0.590   0.271   0.427   0.592   0.608   0.506   0.333
              0.045   0.047   0.044   0.024   0.029
  22  3.938   0.406   0.569   0.454   0.500   0.558   0.478   0.420   0.372
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.305   0.614   0.407   0.412   0.433   0.533   0.487   0.462
              0.035   0.037   0.023   0.015   0.025
  24  3.799   0.309   0.604   0.389   0.382   0.530   0.547   0.513   0.395
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.297   0.603   0.432   0.407   0.560   0.516   0.502   0.380
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.437   0.469   0.463   0.513   0.452   0.449
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.278   0.498   0.522   0.599   0.437   0.407
              0.043   0.043   0.039   0.021   0.042
  30  3.379  -0.158   0.883   0.104   0.214   0.171   0.746   0.635   0.681
              0.009   0.012   0.039   0.017   0.028
  31  3.380  -0.157   0.882   0.131   0.232   0.129   0.717   0.616   0.728
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.847   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.037   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.034
  36  1.241   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.274   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.042
  39  1.182   0.729   0.359   0.029   0.030   0.036
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.025   0.041   0.036
  42  1.238   0.838   0.295   0.032   0.035   0.037
  43  1.245   0.847   0.288   0.036   0.037   0.038
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.297   0.028   0.036   0.040
  46  1.232   0.833   0.297   0.029   0.037   0.035
  47  1.242   0.842   0.290   0.032   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.033   0.034   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.177   0.731   0.347   0.032   0.032   0.035
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.622   0.328   0.734   0.742   0.836   0.372   0.454   0.414   0.619
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.068   1.238   0.387   1.346   1.664   0.954   0.048   0.038   0.132
              0.087   0.033   0.028   0.050   0.062
  28  6.072   1.250   0.372   1.068   1.420   1.560   0.094   0.048   0.017
              0.051   0.054   0.045   0.035   0.059
  29  6.074   1.251   0.371   0.979   1.368   1.704   0.116   0.039   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     73
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.73773792   10.26295522    8.92189731   1       1  C
    0.62672217    8.87333788    9.05036072   1       2  C
   -0.40481880   11.10085771    8.87039739   1       3  C
   -0.64610350    8.26779235    9.17153045   1       4  C
   -1.69903372   10.49192968    8.81839527   1       5  C
   -1.79650501    9.08570091    9.03601210   1       6  C
   -2.86350054   11.23995663    8.51261232   3       7  N
   -4.10111442   10.95603722    9.12667852   1       8  C
   -3.38363709    8.27353230    8.98817409   4       9  S
   -4.44475728    9.61541728    9.46101630   1      10  C
   -5.05487704   11.97188875    9.38352206   1      11  C
   -6.31299322   11.65912905    9.93759671   1      12  C
   -5.68619285    9.31592740   10.05662246   1      13  C
   -6.63303629   10.33515464   10.28355482   1      14  C
   -2.81364749   12.35760609    7.57560565   1      15  C
   -0.76194449    6.79091843    9.39864150   1      16  C
   -0.23196514    5.86660730    8.47015785   1      17  C
   -1.36160727    6.27581817   10.57705466   1      18  C
   -0.29840808    4.47669072    8.69216024   1      19  C
   -1.41897417    4.89665273   10.81622537   1      20  C
   -0.90169681    3.97360784    9.86790069   1      21  C
   -0.20910678   12.57851245    8.96305807   1      22  C
   -0.88870491   13.33545534    9.94746706   1      23  C
    0.72034832   13.26477458    8.14160996   1      24  C
   -0.66057619   14.71455992   10.11059475   1      25  C
    0.95268708   14.64009528    8.28819545   1      26  C
    0.26458385   15.39110120    9.27677779   1      27  C
    0.63222915   17.12555771    9.35726772   4      28  S
   -1.08229950    2.25470703   10.27462658   4      29  S
   -0.43675027   17.71820525   10.69788695   1      30  C
   -0.38709153    1.40318992    8.83124335   1      31  C
    1.73917409   10.72867000    8.93009032   2      32  H
    1.53189305    8.24469479    9.12544075   2      33  H
   -4.81804220   13.02127877    9.13710032   2      34  H
   -7.04771272   12.46639791   10.10135934   2      35  H
   -5.92401103    8.26431137   10.30776368   2      36  H
   -7.61350409   10.08855688   10.72323082   2      37  H
   -1.95148653   12.22196612    6.88807085   2      38  H
   -2.69595783   13.35635625    8.05922476   2      39  H
   -3.75496627   12.35775668    6.98017968   2      40  H
    0.23325487    6.24347357    7.54106414   2      41  H
   -1.78396004    6.97374116   11.32258757   2      42  H
    0.12385524    3.79441692    7.93514561   2      43  H
   -1.87140764    4.51847050   11.75143207   2      44  H
   -1.60582029   12.82285713   10.61729952   2      45  H
    1.26309742   12.70955630    7.35540698   2      46  H
   -1.20645293   15.25269171   10.90538167   2      47  H
    1.67796569   15.14732557    7.62651590   2      48  H
   -1.51305218   17.55715944   10.47289413   2      49  H
   -0.17942193   17.24983934   11.67184952   2      50  H
   -0.24764631   18.80988713   10.76698919   2      51  H
    0.69592823    1.61489505    8.70265524   2      52  H
   -0.93620982    1.65308310    7.89801750   2      53  H
   -0.51284621    0.31881292    9.03584991   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    74
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     155:  168   38:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     169:  174   27:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     175:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     156:  169   31:   50    1:   35
           2     172:  180    1:   30   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     156:  168   31:   50   36:   44
           9       1:   15   51:   67   36:   44
          10      10:  155    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  155    1:   28    1:   37
          18      19:  155   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   30    1:   35
          24     169:  180   31:   50   36:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     152:  166   51:   68   37:   44
          28      11:  148   52:   91   55:  180
          29      10:  155   29:   50    1:   37
          30       1:   10   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     172:  180   61:  180    1:   36
          34     170:  180   29:   51   45:   52
          35       1:    6   71:  180   45:   54
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     159:  169   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     174:  180   69:  180   37:   44
          43       1:   18   35:   50   38:   44
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   36
          48       1:    8    1:   36   45:   51
          49      12:  151   69:  180    1:   35
          50      16:  151   51:   67   36:   44
          51     174:  180   70:  180   45:   51
          52     167:  180   51:   68   37:   44
          53     152:  171   61:  180    1:   36
          54     156:  174    1:   30    1:   35
          55     167:  180   51:   60    1:   36
          56     172:  180    1:   28   45:   52
          57     156:  171    1:   30   36:   44
          58     152:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     149:  173   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55414

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1881    -5649.1833    -5649.1833  0.00067 -3.1481
   scf:    2    -5649.1882    -5649.1881    -5649.1881  0.00098 -3.1483
   scf:    3    -5649.1881    -5649.1861    -5649.1861  0.00037 -3.1481
   scf:    4    -5649.1881    -5649.1880    -5649.1880  0.00009 -3.1475

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008670
SCF cycle converged after    4 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1881

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.027807   -0.002819    0.002637
----------------------------------------
   Max    0.077529
   Res    0.022554    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.077529    constrained

Stress-tensor-Voigt (kbar):        0.00        0.02        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.5597
Target enthalpy (eV/cell)    -5649.1881
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.425   0.750   0.160   0.525   0.194   0.711
              0.042   0.032   0.004   0.014   0.038
   2  3.805   0.296   0.607   0.366   0.759   0.220   0.567   0.195   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.438   0.546   0.454   0.713   0.452   0.476   0.246   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.988   0.432   0.548   0.472   0.689   0.493   0.462   0.250   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.521   0.491   0.559   0.739   0.589   0.408   0.243   0.359
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.394   0.580   0.378   0.706   0.269   0.558   0.268   0.609
              0.049   0.036   0.007   0.041   0.049
   8  4.115   0.511   0.496   0.497   0.701   0.623   0.485   0.253   0.308
              0.066   0.041   0.031   0.046   0.057
  10  3.906   0.370   0.589   0.316   0.615   0.386   0.575   0.338   0.535
              0.049   0.040   0.023   0.026   0.042
  11  3.806   0.303   0.603   0.133   0.698   0.506   0.726   0.263   0.456
              0.031   0.016   0.012   0.022   0.037
  12  3.772   0.280   0.614   0.278   0.689   0.346   0.627   0.248   0.560
              0.047   0.023   0.016   0.017   0.027
  13  3.807   0.302   0.602   0.130   0.695   0.540   0.736   0.251   0.425
              0.028   0.014   0.015   0.025   0.044
  14  3.776   0.275   0.617   0.472   0.640   0.208   0.480   0.292   0.665
              0.034   0.031   0.007   0.013   0.042
  15  3.529  -0.074   0.822   0.378   0.280   0.092   0.508   0.575   0.791
              0.017   0.028   0.034   0.031   0.046
  16  3.943   0.409   0.562   0.455   0.480   0.608   0.478   0.455   0.320
              0.030   0.050   0.041   0.024   0.031
  17  3.800   0.301   0.608   0.444   0.250   0.627   0.512   0.629   0.298
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.299   0.612   0.329   0.341   0.607   0.594   0.563   0.309
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.289   0.606   0.363   0.375   0.656   0.570   0.537   0.295
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.601   0.469   0.259   0.640   0.492   0.622   0.301
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.373   0.590   0.271   0.427   0.592   0.608   0.506   0.333
              0.045   0.047   0.044   0.024   0.029
  22  3.938   0.406   0.569   0.454   0.500   0.558   0.478   0.420   0.372
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.305   0.614   0.407   0.412   0.433   0.533   0.488   0.462
              0.035   0.037   0.023   0.015   0.025
  24  3.799   0.309   0.604   0.389   0.382   0.530   0.547   0.513   0.395
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.297   0.603   0.432   0.406   0.560   0.516   0.503   0.380
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.437   0.469   0.463   0.513   0.452   0.449
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.278   0.497   0.522   0.599   0.437   0.407
              0.043   0.043   0.039   0.021   0.042
  30  3.379  -0.158   0.882   0.104   0.214   0.171   0.746   0.635   0.681
              0.009   0.012   0.039   0.017   0.028
  31  3.380  -0.157   0.882   0.131   0.232   0.129   0.717   0.616   0.728
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.847   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.037   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.034
  36  1.241   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.274   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.042
  39  1.182   0.729   0.359   0.029   0.030   0.036
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.025   0.041   0.036
  42  1.238   0.837   0.295   0.032   0.035   0.037
  43  1.245   0.847   0.288   0.036   0.037   0.038
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.297   0.028   0.036   0.040
  46  1.232   0.833   0.297   0.029   0.037   0.035
  47  1.242   0.842   0.290   0.032   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.033   0.034   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.177   0.731   0.347   0.032   0.032   0.035
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.622   0.329   0.734   0.742   0.836   0.372   0.453   0.413   0.619
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.068   1.238   0.387   1.346   1.665   0.954   0.048   0.038   0.133
              0.087   0.033   0.028   0.050   0.062
  28  6.072   1.250   0.372   1.068   1.420   1.561   0.093   0.048   0.017
              0.051   0.054   0.045   0.035   0.059
  29  6.074   1.251   0.371   0.979   1.368   1.704   0.116   0.039   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   30.  Mean atomic displacement =    0.0104

                     ====================================
                        Begin CG opt. move =     74
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.73652175   10.26307534    8.92866482   1       1  C
    0.62533564    8.87457135    9.05676109   1       2  C
   -0.40683300   11.10134252    8.87110287   1       3  C
   -0.64875766    8.26822418    9.17301124   1       4  C
   -1.70094714   10.49153764    8.81389680   1       5  C
   -1.79898635    9.08648515    9.03115345   1       6  C
   -2.86620037   11.23721183    8.50506183   3       7  N
   -4.10208404   10.95477303    9.12347120   1       8  C
   -3.38545811    8.27384120    8.97714931   4       9  S
   -4.44464358    9.61632282    9.45552121   1      10  C
   -5.05320658   11.97247588    9.38546807   1      11  C
   -6.30929170   11.66044668    9.94485845   1      12  C
   -5.68337132    9.31681224   10.05657121   1      13  C
   -6.62826447   10.33560567   10.28803143   1      14  C
   -2.81368494   12.35509110    7.56974281   1      15  C
   -0.76125320    6.79212072    9.39846116   1      16  C
   -0.23135190    5.86821899    8.46990033   1      17  C
   -1.36332338    6.27551855   10.57682122   1      18  C
   -0.29675521    4.47882400    8.69103363   1      19  C
   -1.41980698    4.89664362   10.81436866   1      20  C
   -0.89907693    3.97464118    9.86771044   1      21  C
   -0.21030039   12.57907025    8.96236011   1      22  C
   -0.89161109   13.33515238    9.94843231   1      23  C
    0.72025425   13.26431428    8.14140774   1      24  C
   -0.66206449   14.71365785   10.11272527   1      25  C
    0.95329939   14.63962581    8.28980668   1      26  C
    0.26382493   15.38837885    9.28018912   1      27  C
    0.63627139   17.12226880    9.36108900   4      28  S
   -1.07808378    2.25720268   10.27459948   4      29  S
   -0.43521578   17.71779179   10.69794205   1      30  C
   -0.38498782    1.40397868    8.83110359   1      31  C
    1.73619321   10.73083216    8.94165358   2      32  H
    1.53156465    8.24716047    9.13626035   2      33  H
   -4.81609043   13.02162614    9.13712943   2      34  H
   -7.04214743   12.46829692   10.11347076   2      35  H
   -5.92121882    8.26483032   10.30415710   2      36  H
   -7.60927120   10.08940248   10.73198704   2      37  H
   -1.95510304   12.21668412    6.87872260   2      38  H
   -2.69260108   13.35365671    8.05359606   2      39  H
   -3.75693959   12.35770832    6.97621464   2      40  H
    0.23275242    6.24579473    7.54118107   2      41  H
   -1.78841336    6.97310927   11.32036145   2      42  H
    0.12479913    3.79643148    7.93276765   2      43  H
   -1.87452907    4.51836609   11.74859830   2      44  H
   -1.60918323   12.82250620   10.61579273   2      45  H
    1.26152960   12.70887530    7.35506113   2      46  H
   -1.20880115   15.25324748   10.90562479   2      47  H
    1.67722691   15.14737295    7.62574440   2      48  H
   -1.51177365   17.55810445   10.47159761   2      49  H
   -0.17944187   17.25303869   11.67465575   2      50  H
   -0.24477691   18.81008067   10.76344805   2      51  H
    0.69935006    1.61338930    8.70262851   2      52  H
   -0.93498925    1.65346394    7.89738177   2      53  H
   -0.51332306    0.31989158    9.03838216   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    75
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7       1:   10   30:   50    1:   37
           8     169:  180   30:   50   36:   44
           9     157:  168   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15     170:  180   31:   50    1:   35
          16     138:  158   37:   51   45:   51
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     152:  166   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27       1:    9    1:   34   38:   44
          28      11:  148   52:   91   55:  180
          29      11:  156   30:   50    1:   37
          30       1:   10   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:   19   35:   50   38:   44
          33     172:  180   61:  180    1:   36
          34     173:  180    1:   29   36:   44
          35       1:    6   71:  180   45:   54
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     174:  180   69:  180   37:   44
          43     159:  169   29:   51   45:   52
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      12:  151   69:  180    1:   35
          50      16:  151   51:   67   36:   44
          51     174:  180   70:  180   45:   51
          52       1:    8    1:   36   45:   51
          53     152:  171   61:  180    1:   36
          54     149:  173   70:  180   45:   51
          55     167:  180   51:   60    1:   36
          56     167:  180   51:   68   37:   44
          57     157:  172    1:   29   36:   44
          58     152:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55374

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1898    -5649.1935    -5649.1935  0.01147 -3.1448
   scf:    2    -5649.1907    -5649.1890    -5649.1890  0.00214 -3.1667
   scf:    3    -5649.1899    -5649.1901    -5649.1901  0.00225 -3.1598
   scf:    4    -5649.1896    -5649.1893    -5649.1893  0.00052 -3.1497
   scf:    5    -5649.1895    -5649.1894    -5649.1894  0.00013 -3.1527
   scf:    6    -5649.1895    -5649.1894    -5649.1894  0.00012 -3.1524
   scf:    7    -5649.1895    -5649.1894    -5649.1894  0.00006 -3.1510

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005941
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1895

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.031410    0.007090   -0.004966
----------------------------------------
   Max    0.075259
   Res    0.021073    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.075259    constrained

Stress-tensor-Voigt (kbar):        0.01        0.01        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.5411
Target enthalpy (eV/cell)    -5649.1895
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.293   0.609   0.424   0.750   0.161   0.526   0.195   0.710
              0.042   0.032   0.004   0.014   0.038
   2  3.805   0.296   0.607   0.367   0.758   0.220   0.566   0.196   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.439   0.546   0.454   0.714   0.452   0.476   0.245   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.989   0.432   0.548   0.471   0.689   0.493   0.463   0.249   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.521   0.491   0.559   0.738   0.589   0.408   0.243   0.359
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.394   0.580   0.378   0.705   0.268   0.558   0.268   0.609
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.497   0.700   0.622   0.485   0.254   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.906   0.370   0.589   0.316   0.613   0.387   0.576   0.339   0.535
              0.049   0.041   0.023   0.026   0.042
  11  3.806   0.304   0.602   0.133   0.697   0.507   0.726   0.264   0.455
              0.031   0.016   0.013   0.022   0.037
  12  3.772   0.280   0.614   0.278   0.688   0.348   0.628   0.249   0.558
              0.047   0.023   0.016   0.016   0.027
  13  3.807   0.301   0.602   0.129   0.695   0.541   0.737   0.251   0.424
              0.028   0.014   0.015   0.025   0.044
  14  3.776   0.276   0.616   0.472   0.639   0.210   0.480   0.293   0.663
              0.034   0.031   0.007   0.013   0.042
  15  3.529  -0.074   0.821   0.379   0.280   0.093   0.508   0.575   0.790
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.409   0.562   0.455   0.480   0.608   0.478   0.455   0.320
              0.030   0.050   0.041   0.024   0.031
  17  3.800   0.301   0.608   0.443   0.250   0.628   0.513   0.629   0.298
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.299   0.612   0.329   0.343   0.606   0.594   0.562   0.309
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.363   0.375   0.657   0.570   0.537   0.294
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.601   0.469   0.261   0.638   0.492   0.621   0.303
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.373   0.591   0.271   0.426   0.592   0.609   0.506   0.334
              0.045   0.047   0.044   0.024   0.029
  22  3.938   0.407   0.569   0.454   0.501   0.558   0.478   0.420   0.372
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.407   0.413   0.433   0.533   0.487   0.462
              0.035   0.037   0.023   0.015   0.025
  24  3.799   0.308   0.604   0.389   0.381   0.531   0.547   0.513   0.395
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.296   0.603   0.431   0.407   0.558   0.517   0.502   0.382
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.304   0.600   0.437   0.468   0.464   0.513   0.453   0.447
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.375   0.589   0.279   0.497   0.521   0.598   0.437   0.407
              0.043   0.043   0.039   0.021   0.042
  30  3.380  -0.157   0.882   0.105   0.213   0.171   0.745   0.635   0.681
              0.009   0.012   0.039   0.017   0.028
  31  3.380  -0.156   0.881   0.132   0.232   0.129   0.715   0.616   0.728
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.847   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.037   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.034
  36  1.241   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.042
  39  1.182   0.729   0.358   0.029   0.030   0.036
  40  1.177   0.751   0.339   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.238   0.838   0.295   0.032   0.035   0.037
  43  1.244   0.847   0.288   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.298   0.028   0.036   0.040
  46  1.232   0.833   0.297   0.029   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.729   0.349   0.033   0.034   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.177   0.731   0.347   0.032   0.032   0.036
  53  1.176   0.730   0.347   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.329   0.734   0.743   0.835   0.373   0.453   0.414   0.618
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.069   1.238   0.387   1.347   1.665   0.955   0.048   0.038   0.132
              0.087   0.033   0.029   0.049   0.062
  28  6.072   1.250   0.371   1.067   1.422   1.559   0.094   0.048   0.017
              0.051   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.978   1.367   1.704   0.116   0.039   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     75
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.73457588   10.26326752    8.93949282   1       1  C
    0.62311720    8.87654489    9.06700168   1       2  C
   -0.41005572   11.10211822    8.87223165   1       3  C
   -0.65300432    8.26891512    9.17538049   1       4  C
   -1.70400861   10.49091039    8.80669925   1       5  C
   -1.80295650    9.08773995    9.02337961   1       6  C
   -2.87052009   11.23282015    8.49298104   3       7  N
   -4.10363542   10.95275032    9.11833949   1       8  C
   -3.38837174    8.27433544    8.95950967   4       9  S
   -4.44446166    9.61777169    9.44672905   1      10  C
   -5.05053385   11.97341528    9.38858169   1      11  C
   -6.30336927   11.66255489    9.95647725   1      12  C
   -5.67885685    9.31822799   10.05648922   1      13  C
   -6.62062954   10.33632730   10.29519401   1      14  C
   -2.81374486   12.35106710    7.56036225   1      15  C
   -0.76014714    6.79404438    9.39817260   1      16  C
   -0.23037073    5.87079770    8.46948830   1      17  C
   -1.36606915    6.27503916   10.57644770   1      18  C
   -0.29411061    4.48223723    8.68923105   1      19  C
   -1.42113948    4.89662905   10.81139793   1      20  C
   -0.89488511    3.97629452    9.86740605   1      21  C
   -0.21221016   12.57996271    8.96124338   1      22  C
   -0.89626098   13.33466765    9.94997671   1      23  C
    0.72010375   13.26357779    8.14108419   1      24  C
   -0.66444577   14.71221455   10.11613409   1      25  C
    0.95427909   14.63887467    8.29238466   1      26  C
    0.26261066   15.38402308    9.28564724   1      27  C
    0.64273896   17.11700654    9.36720305   4      28  S
   -1.07133864    2.26119573   10.27455613   4      29  S
   -0.43276059   17.71713027   10.69803021   1      30  C
   -0.38162188    1.40524069    8.83087997   1      31  C
    1.73142380   10.73429161    8.96015480   2      32  H
    1.53103921    8.25110557    9.15357173   2      33  H
   -4.81296761   13.02218193    9.13717601   2      34  H
   -7.03324296   12.47133532   10.13284904   2      35  H
   -5.91675127    8.26566064   10.29838656   2      36  H
   -7.60249858   10.09075543   10.74599700   2      37  H
   -1.96088946   12.20823292    6.86376538   2      38  H
   -2.68723028   13.34933744    8.04459013   2      39  H
   -3.76009691   12.35763096    6.96987059   2      40  H
    0.23194850    6.24950858    7.54136815   2      41  H
   -1.79553868    6.97209825   11.31679967   2      42  H
    0.12630936    3.79965478    7.92896290   2      43  H
   -1.87952336    4.51819905   11.74406426   2      44  H
   -1.61456392   12.82194469   10.61338186   2      45  H
    1.25902108   12.70778570    7.35450775   2      46  H
   -1.21255830   15.25413671   10.90601377   2      47  H
    1.67604486   15.14744876    7.62450999   2      48  H
   -1.50972800   17.55961647   10.46952316   2      49  H
   -0.17947376   17.25815765   11.67914570   2      50  H
   -0.24018587   18.81039032   10.75778223   2      51  H
    0.70482499    1.61098010    8.70258574   2      52  H
   -0.93303633    1.65407329    7.89636460   2      53  H
   -0.51408603    0.32161744    9.04243376   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    76
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7       1:   10   30:   50    1:   37
           8     169:  180   30:   50   36:   44
           9     157:  168   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15     170:  180   31:   50    1:   35
          16     138:  158   37:   51   45:   51
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     152:  166   51:   68   37:   44
          25     171:  180   61:  180    1:   36
          26       1:    7   68:  180   36:   44
          27       1:    9    1:   34   38:   44
          28      11:  148   52:   91   55:  180
          29      11:  156   30:   50    1:   37
          30       1:   10   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:   19   35:   50   38:   44
          33       1:   11   69:  180    1:   35
          34     173:  180    1:   29   36:   44
          35       1:    6   71:  180   45:   54
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     174:  180   69:  180   37:   44
          43     159:  169   29:   51   45:   52
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      12:  151   69:  180    1:   35
          50      16:  151   51:   67   36:   44
          51     174:  180   70:  180   45:   51
          52       1:    8    1:   36   45:   51
          53     152:  170   61:  180    1:   36
          54     149:  173   70:  180   45:   51
          55     167:  180   51:   60    1:   36
          56     167:  180   51:   68   37:   44
          57     157:  172    1:   29   36:   44
          58     152:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55319

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1875    -5649.1892    -5649.1892  0.00475 -3.1471
   scf:    2    -5649.1901    -5649.1853    -5649.1853  0.00375 -3.1818
   scf:    3    -5649.1873    -5649.1871    -5649.1871  0.00190 -3.1672
   scf:    4    -5649.1868    -5649.1863    -5649.1863  0.00077 -3.1553
   scf:    5    -5649.1867    -5649.1864    -5649.1864  0.00023 -3.1589
   scf:    6    -5649.1867    -5649.1864    -5649.1864  0.00020 -3.1591
   scf:    7    -5649.1867    -5649.1865    -5649.1865  0.00012 -3.1569
   scf:    8    -5649.1867    -5649.1866    -5649.1866  0.00012 -3.1569
   scf:    9    -5649.1867    -5649.1866    -5649.1866  0.00006 -3.1577

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00006475
SCF cycle converged after    9 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1867

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.013811    0.011353    0.005623
----------------------------------------
   Max    0.243839
   Res    0.063326    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.243839    constrained

Stress-tensor-Voigt (kbar):        0.02       -0.01        0.01       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.5028
Target enthalpy (eV/cell)    -5649.1867
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.293   0.610   0.422   0.749   0.162   0.528   0.195   0.709
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.297   0.606   0.369   0.758   0.219   0.565   0.196   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.440   0.545   0.454   0.715   0.453   0.476   0.244   0.491
              0.049   0.030   0.007   0.034   0.047
   4  3.988   0.433   0.548   0.471   0.690   0.493   0.463   0.249   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.149   0.520   0.492   0.560   0.737   0.589   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.394   0.580   0.378   0.704   0.268   0.559   0.269   0.609
              0.050   0.036   0.007   0.040   0.049
   8  4.114   0.508   0.497   0.497   0.699   0.621   0.486   0.255   0.309
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.368   0.589   0.316   0.610   0.388   0.577   0.342   0.534
              0.048   0.041   0.024   0.026   0.042
  11  3.806   0.304   0.602   0.134   0.695   0.509   0.725   0.265   0.453
              0.031   0.016   0.013   0.022   0.036
  12  3.772   0.280   0.614   0.276   0.686   0.351   0.629   0.251   0.556
              0.047   0.023   0.016   0.016   0.027
  13  3.807   0.300   0.603   0.127   0.694   0.542   0.739   0.252   0.423
              0.028   0.014   0.015   0.025   0.044
  14  3.776   0.278   0.615   0.472   0.636   0.214   0.480   0.295   0.659
              0.034   0.031   0.007   0.013   0.041
  15  3.530  -0.073   0.821   0.379   0.279   0.096   0.508   0.576   0.788
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.409   0.562   0.455   0.479   0.608   0.479   0.454   0.320
              0.030   0.050   0.041   0.024   0.031
  17  3.800   0.300   0.608   0.443   0.249   0.628   0.514   0.630   0.298
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.299   0.612   0.329   0.345   0.605   0.594   0.559   0.310
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.291   0.605   0.364   0.374   0.659   0.569   0.537   0.293
              0.029   0.043   0.023   0.013   0.015
  20  3.811   0.302   0.601   0.469   0.263   0.636   0.493   0.620   0.305
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.371   0.591   0.270   0.426   0.591   0.610   0.507   0.334
              0.045   0.047   0.044   0.024   0.029
  22  3.938   0.408   0.568   0.454   0.501   0.557   0.477   0.419   0.372
              0.035   0.047   0.036   0.024   0.039
  23  3.786   0.303   0.614   0.407   0.414   0.432   0.533   0.485   0.463
              0.034   0.036   0.022   0.015   0.025
  24  3.799   0.308   0.604   0.389   0.381   0.531   0.548   0.514   0.394
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.295   0.603   0.430   0.409   0.556   0.518   0.501   0.384
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.305   0.600   0.438   0.466   0.467   0.512   0.454   0.445
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.375   0.589   0.280   0.497   0.520   0.597   0.437   0.408
              0.043   0.043   0.039   0.021   0.043
  30  3.380  -0.155   0.881   0.108   0.212   0.171   0.742   0.637   0.681
              0.009   0.012   0.039   0.017   0.028
  31  3.380  -0.153   0.880   0.135   0.232   0.128   0.713   0.615   0.727
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.847   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.034
  36  1.241   0.858   0.280   0.046   0.034   0.024
  37  1.239   0.863   0.272   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.036
  40  1.177   0.751   0.339   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.238   0.838   0.295   0.032   0.035   0.037
  43  1.244   0.847   0.287   0.036   0.037   0.037
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.231   0.829   0.298   0.028   0.036   0.040
  46  1.232   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.240   0.855   0.282   0.028   0.036   0.039
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.732   0.346   0.032   0.032   0.036
  53  1.176   0.731   0.347   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.328   0.734   0.744   0.834   0.374   0.453   0.414   0.617
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.070   1.239   0.387   1.348   1.665   0.957   0.047   0.037   0.130
              0.086   0.033   0.029   0.049   0.062
  28  6.073   1.251   0.371   1.066   1.425   1.556   0.094   0.048   0.017
              0.051   0.054   0.045   0.035   0.060
  29  6.073   1.249   0.371   0.977   1.366   1.704   0.117   0.039   0.004
              0.049   0.067   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     76
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.73642154   10.26308523    8.92922241   1       1  C
    0.62522140    8.87467298    9.05728843   1       2  C
   -0.40699896   11.10138247    8.87116100   1       3  C
   -0.64897635    8.26825976    9.17313324   1       4  C
   -1.70110479   10.49150534    8.81352616   1       5  C
   -1.79919080    9.08654977    9.03075313   1       6  C
   -2.86642282   11.23698568    8.50443972   3       7  N
   -4.10216393   10.95466886    9.12320694   1       8  C
   -3.38560815    8.27386665    8.97624095   4       9  S
   -4.44463421    9.61639743    9.45506845   1      10  C
   -5.05306895   11.97252425    9.38562841   1      11  C
   -6.30898672   11.66055524    9.94545677   1      12  C
   -5.68313884    9.31688514   10.05656699   1      13  C
   -6.62787130   10.33564283   10.28840027   1      14  C
   -2.81368803   12.35488388    7.56925975   1      15  C
   -0.76119624    6.79221978    9.39844630   1      16  C
   -0.23130138    5.86835179    8.46987911   1      17  C
   -1.36346478    6.27549386   10.57680198   1      18  C
   -0.29661902    4.47899976    8.69094080   1      19  C
   -1.41987560    4.89664287   10.81421568   1      20  C
   -0.89886107    3.97472632    9.86769477   1      21  C
   -0.21039873   12.57911620    8.96230260   1      22  C
   -0.89185054   13.33512742    9.94851184   1      23  C
    0.72024650   13.26427635    8.14139108   1      24  C
   -0.66218712   14.71358353   10.11290081   1      25  C
    0.95334984   14.63958713    8.28993944   1      26  C
    0.26376240   15.38815454    9.28047019   1      27  C
    0.63660444   17.12199781    9.36140385   4      28  S
   -1.07773644    2.25740831   10.27459725   4      29  S
   -0.43508935   17.71775773   10.69794659   1      30  C
   -0.38481448    1.40404366    8.83109207   1      31  C
    1.73594760   10.73101031    8.94260631   2      32  H
    1.53153759    8.24736363    9.13715181   2      33  H
   -4.81592962   13.02165476    9.13713183   2      34  H
   -7.04168889   12.46845338   10.11446866   2      35  H
   -5.92098876    8.26487308   10.30385994   2      36  H
   -7.60892244   10.08947215   10.73270850   2      37  H
   -1.95540101   12.21624892    6.87795236   2      38  H
   -2.69232451   13.35343428    8.05313229   2      39  H
   -3.75710218   12.35770434    6.97588795   2      40  H
    0.23271102    6.24598597    7.54119070   2      41  H
   -1.78878029    6.97305721   11.32017804   2      42  H
    0.12487690    3.79659747    7.93257172   2      43  H
   -1.87478625    4.51835749   11.74836481   2      44  H
   -1.60946031   12.82247728   10.61566858   2      45  H
    1.26140042   12.70881919    7.35503263   2      46  H
   -1.20899463   15.25329327   10.90564482   2      47  H
    1.67716604   15.14737686    7.62568083   2      48  H
   -1.51166830   17.55818231   10.47149078   2      49  H
   -0.17944351   17.25330229   11.67488696   2      50  H
   -0.24454049   18.81009661   10.76315629   2      51  H
    0.69963200    1.61326524    8.70262631   2      52  H
   -0.93488868    1.65349532    7.89732939   2      53  H
   -0.51336235    0.31998045    9.03859080   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    77
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7       1:   10   30:   50    1:   37
           8     169:  180   30:   50   36:   44
           9     157:  168   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15     170:  180   31:   50    1:   35
          16     138:  158   37:   51   45:   51
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     152:  166   51:   68   37:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27       1:    9    1:   34   38:   44
          28      11:  148   52:   91   55:  180
          29      11:  156   30:   50    1:   37
          30       1:   10   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:   19   35:   50   38:   44
          33     172:  180   61:  180    1:   36
          34     173:  180    1:   29   36:   44
          35       1:    6   71:  180   45:   54
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     174:  180   69:  180   37:   44
          43     159:  169   29:   51   45:   52
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      12:  151   69:  180    1:   35
          50      16:  151   51:   67   36:   44
          51     174:  180   70:  180   45:   51
          52       1:    8    1:   36   45:   51
          53     152:  171   61:  180    1:   36
          54     149:  173   70:  180   45:   51
          55     167:  180   51:   60    1:   36
          56     167:  180   51:   68   37:   44
          57     157:  172    1:   29   36:   44
          58     152:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55369

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1902    -5649.1827    -5649.1827  0.00451 -3.1631
   scf:    2    -5649.1923    -5649.1883    -5649.1883  0.00355 -3.1266
   scf:    3    -5649.1901    -5649.1871    -5649.1871  0.00183 -3.1411
   scf:    4    -5649.1896    -5649.1889    -5649.1889  0.00075 -3.1536
   scf:    5    -5649.1895    -5649.1892    -5649.1892  0.00020 -3.1507
   scf:    6    -5649.1895    -5649.1893    -5649.1893  0.00019 -3.1501
   scf:    7    -5649.1895    -5649.1894    -5649.1894  0.00008 -3.1517

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008495
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1895

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.027225    0.008245   -0.004208
----------------------------------------
   Max    0.083765
   Res    0.022666    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.083765    constrained

Stress-tensor-Voigt (kbar):        0.01        0.01        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.5290
Target enthalpy (eV/cell)    -5649.1895
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.293   0.609   0.424   0.750   0.161   0.526   0.195   0.710
              0.042   0.032   0.004   0.014   0.038
   2  3.805   0.296   0.607   0.367   0.758   0.220   0.566   0.196   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.439   0.546   0.454   0.714   0.452   0.476   0.245   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.989   0.432   0.548   0.471   0.689   0.493   0.463   0.249   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.521   0.491   0.559   0.738   0.589   0.409   0.243   0.359
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.394   0.580   0.378   0.705   0.268   0.558   0.268   0.609
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.509   0.496   0.497   0.700   0.622   0.485   0.254   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.906   0.370   0.589   0.316   0.613   0.387   0.576   0.340   0.535
              0.049   0.041   0.023   0.026   0.042
  11  3.806   0.304   0.602   0.133   0.697   0.507   0.726   0.264   0.455
              0.031   0.016   0.013   0.022   0.036
  12  3.772   0.280   0.614   0.278   0.688   0.348   0.628   0.249   0.558
              0.047   0.023   0.016   0.016   0.027
  13  3.807   0.301   0.602   0.129   0.695   0.541   0.737   0.252   0.424
              0.028   0.014   0.015   0.025   0.044
  14  3.776   0.276   0.616   0.472   0.638   0.211   0.480   0.293   0.663
              0.034   0.031   0.007   0.013   0.042
  15  3.529  -0.074   0.821   0.379   0.280   0.094   0.508   0.575   0.790
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.409   0.562   0.455   0.480   0.608   0.478   0.455   0.320
              0.030   0.050   0.041   0.024   0.031
  17  3.800   0.301   0.608   0.443   0.250   0.628   0.513   0.629   0.298
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.299   0.612   0.329   0.343   0.606   0.594   0.561   0.309
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.363   0.375   0.657   0.570   0.537   0.294
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.601   0.469   0.261   0.638   0.492   0.621   0.303
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.373   0.591   0.271   0.426   0.592   0.609   0.506   0.334
              0.045   0.047   0.044   0.024   0.029
  22  3.938   0.407   0.569   0.454   0.501   0.558   0.478   0.420   0.372
              0.035   0.047   0.036   0.024   0.039
  23  3.786   0.304   0.614   0.407   0.413   0.433   0.533   0.487   0.462
              0.035   0.037   0.023   0.015   0.025
  24  3.799   0.308   0.604   0.389   0.381   0.531   0.547   0.513   0.395
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.296   0.603   0.431   0.407   0.558   0.517   0.502   0.382
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.304   0.600   0.437   0.467   0.465   0.513   0.453   0.447
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.375   0.589   0.279   0.497   0.521   0.598   0.437   0.407
              0.043   0.043   0.039   0.021   0.042
  30  3.380  -0.157   0.882   0.105   0.213   0.171   0.745   0.636   0.681
              0.009   0.012   0.039   0.017   0.028
  31  3.380  -0.156   0.881   0.132   0.232   0.129   0.715   0.616   0.728
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.847   0.289   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.037   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.034
  36  1.241   0.858   0.280   0.046   0.034   0.024
  37  1.239   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.042
  39  1.182   0.729   0.358   0.029   0.030   0.036
  40  1.177   0.751   0.339   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.238   0.838   0.295   0.032   0.035   0.037
  43  1.244   0.847   0.288   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.231   0.829   0.298   0.028   0.036   0.040
  46  1.232   0.833   0.297   0.029   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.729   0.349   0.033   0.034   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.177   0.731   0.347   0.032   0.032   0.036
  53  1.176   0.730   0.347   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.329   0.734   0.743   0.835   0.373   0.453   0.414   0.618
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.069   1.238   0.387   1.347   1.665   0.955   0.048   0.038   0.132
              0.087   0.033   0.029   0.049   0.062
  28  6.072   1.250   0.371   1.067   1.422   1.559   0.094   0.048   0.017
              0.051   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.978   1.367   1.704   0.116   0.039   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   31.  Mean atomic displacement =    0.0112

                     ====================================
                        Begin CG opt. move =     77
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.73389326   10.26515958    8.93619027   1       1  C
    0.62336336    8.87363436    9.06429743   1       2  C
   -0.41054499   11.10198043    8.87109425   1       3  C
   -0.65125034    8.26916484    9.17447994   1       4  C
   -1.70276994   10.49037794    8.80895469   1       5  C
   -1.80172446    9.08573653    9.02494147   1       6  C
   -2.86860343   11.23401995    8.49695519   3       7  N
   -4.10296600   10.95490478    9.11948181   1       8  C
   -3.38734621    8.27438357    8.96388012   4       9  S
   -4.44601312    9.61454765    9.45049329   1      10  C
   -5.05137306   11.97318700    9.38760169   1      11  C
   -6.30367330   11.66251888    9.95214082   1      12  C
   -5.68047281    9.31699147   10.05611216   1      13  C
   -6.62357433   10.33613690   10.29416738   1      14  C
   -2.81488182   12.35253974    7.56324148   1      15  C
   -0.76145365    6.79272721    9.39998508   1      16  C
   -0.23006634    5.87070683    8.47064391   1      17  C
   -1.36467253    6.27612804   10.57485516   1      18  C
   -0.29513658    4.48041765    8.69010759   1      19  C
   -1.42138103    4.89652159   10.81242840   1      20  C
   -0.89556958    3.97638706    9.86591285   1      21  C
   -0.21196965   12.58039814    8.96348265   1      22  C
   -0.89488261   13.33452669    9.94843105   1      23  C
    0.72080041   13.26473023    8.14140364   1      24  C
   -0.66487760   14.71174999   10.11515195   1      25  C
    0.95323015   14.63885932    8.29246108   1      26  C
    0.26328984   15.38533615    9.28262663   1      27  C
    0.64104264   17.11736359    9.36532616   4      28  S
   -1.07288451    2.25914421   10.27475890   4      29  S
   -0.43333391   17.71733937   10.69817837   1      30  C
   -0.38230572    1.40506921    8.83089707   1      31  C
    1.73363306   10.73494240    8.95496589   2      32  H
    1.53057668    8.25014167    9.14877771   2      33  H
   -4.81312596   13.02178338    9.13750237   2      34  H
   -7.03601379   12.47148417   10.12773496   2      35  H
   -5.91676925    8.26646033   10.30015775   2      36  H
   -7.60363668   10.09058306   10.74159234   2      37  H
   -1.95959115   12.20994397    6.86863997   2      38  H
   -2.68887369   13.35057415    8.04723100   2      39  H
   -3.75768821   12.35786749    6.97161228   2      40  H
    0.23288861    6.24877820    7.54012680   2      41  H
   -1.79311404    6.97304755   11.31833017   2      42  H
    0.12543029    3.79867256    7.93046949   2      43  H
   -1.87901902    4.51826674   11.74514199   2      44  H
   -1.61326821   12.82225894   10.61475126   2      45  H
    1.26068894   12.70717402    7.35351792   2      46  H
   -1.21125610   15.25390959   10.90536214   2      47  H
    1.67628632   15.14759689    7.62498188   2      48  H
   -1.51029497   17.55938912   10.46971378   2      49  H
   -0.17918393   17.25682385   11.67794382   2      50  H
   -0.24174152   18.80994057   10.75978932   2      51  H
    0.70318494    1.61166524    8.70255412   2      52  H
   -0.93357576    1.65402375    7.89709800   2      53  H
   -0.51365487    0.32184041    9.04106502   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    78
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7       1:   10   30:   50    1:   37
           8     169:  180   30:   50   36:   44
           9     157:  168   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15     170:  180   31:   50    1:   35
          16     138:  158   37:   51   45:   51
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     152:  166   51:   68   37:   44
          25     171:  180   61:  180    1:   36
          26       1:    7   68:  180   36:   44
          27       1:    9    1:   34   38:   44
          28      11:  148   52:   91   55:  180
          29      11:  156   30:   50    1:   37
          30       1:   10   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:   19   35:   50   38:   44
          33       1:   11   69:  180    1:   35
          34     173:  180    1:   29   36:   44
          35       1:    6   71:  180   45:   54
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     174:  180   69:  180   37:   44
          43     159:  169   29:   51   45:   52
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      12:  151   69:  180    1:   35
          50      16:  151   51:   67   36:   44
          51     174:  180   70:  180   45:   51
          52       1:    8    1:   36   45:   51
          53     152:  170   61:  180    1:   36
          54     149:  173   70:  180   45:   51
          55     167:  180   51:   60    1:   36
          56     167:  180   51:   68   37:   44
          57     157:  172    1:   29   36:   44
          58     152:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55299

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1909    -5649.1948    -5649.1948  0.00422 -3.1457
   scf:    2    -5649.1932    -5649.1894    -5649.1894  0.00546 -3.1584
   scf:    3    -5649.1907    -5649.1920    -5649.1920  0.00227 -3.1522
   scf:    4    -5649.1905    -5649.1902    -5649.1902  0.00061 -3.1491
   scf:    5    -5649.1904    -5649.1902    -5649.1902  0.00028 -3.1500
   scf:    6    -5649.1904    -5649.1902    -5649.1902  0.00013 -3.1503
   scf:    7    -5649.1904    -5649.1903    -5649.1903  0.00014 -3.1500
   scf:    8    -5649.1904    -5649.1904    -5649.1904  0.00013 -3.1499
   scf:    9    -5649.1904    -5649.1904    -5649.1904  0.00011 -3.1499
   scf:   10    -5649.1904    -5649.1904    -5649.1904  0.00004 -3.1499

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00003962
SCF cycle converged after   10 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1904

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.011078    0.007839   -0.001128
----------------------------------------
   Max    0.125330
   Res    0.025701    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.125330    constrained

Stress-tensor-Voigt (kbar):        0.01        0.01        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.5081
Target enthalpy (eV/cell)    -5649.1904
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.295   0.609   0.424   0.751   0.162   0.525   0.193   0.709
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.369   0.759   0.218   0.565   0.195   0.669
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.439   0.546   0.455   0.713   0.453   0.476   0.245   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.988   0.432   0.548   0.472   0.688   0.492   0.463   0.250   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.520   0.492   0.559   0.738   0.589   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.393   0.581   0.378   0.705   0.268   0.558   0.269   0.610
              0.050   0.036   0.007   0.041   0.049
   8  4.114   0.510   0.496   0.497   0.700   0.622   0.485   0.253   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.369   0.589   0.316   0.612   0.388   0.576   0.341   0.534
              0.048   0.040   0.024   0.026   0.042
  11  3.806   0.303   0.603   0.134   0.695   0.508   0.726   0.266   0.454
              0.031   0.016   0.013   0.022   0.036
  12  3.772   0.281   0.614   0.278   0.686   0.350   0.627   0.250   0.556
              0.047   0.023   0.016   0.016   0.027
  13  3.807   0.299   0.603   0.127   0.694   0.541   0.740   0.253   0.424
              0.028   0.014   0.015   0.025   0.044
  14  3.776   0.277   0.616   0.473   0.638   0.212   0.480   0.294   0.661
              0.034   0.031   0.007   0.013   0.041
  15  3.529  -0.074   0.822   0.378   0.279   0.095   0.508   0.576   0.789
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.408   0.562   0.454   0.479   0.606   0.479   0.455   0.321
              0.030   0.050   0.041   0.024   0.031
  17  3.800   0.302   0.608   0.444   0.249   0.629   0.512   0.629   0.297
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.299   0.611   0.330   0.344   0.605   0.593   0.561   0.311
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.363   0.374   0.657   0.569   0.538   0.294
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.601   0.469   0.262   0.637   0.492   0.620   0.304
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.372   0.591   0.271   0.426   0.591   0.609   0.507   0.334
              0.045   0.047   0.044   0.025   0.029
  22  3.938   0.407   0.568   0.454   0.501   0.557   0.477   0.419   0.372
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.303   0.614   0.407   0.413   0.432   0.533   0.487   0.463
              0.035   0.037   0.023   0.015   0.025
  24  3.799   0.309   0.603   0.389   0.381   0.532   0.548   0.513   0.394
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.295   0.603   0.430   0.409   0.558   0.518   0.501   0.382
              0.034   0.037   0.018   0.012   0.026
  26  3.811   0.304   0.599   0.438   0.466   0.466   0.513   0.454   0.446
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.279   0.497   0.520   0.598   0.437   0.408
              0.043   0.043   0.039   0.021   0.043
  30  3.380  -0.156   0.881   0.107   0.212   0.171   0.743   0.636   0.681
              0.009   0.012   0.039   0.017   0.028
  31  3.380  -0.155   0.881   0.134   0.232   0.128   0.714   0.616   0.728
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.847   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.034   0.035   0.034
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.239   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.036
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.025   0.041   0.036
  42  1.238   0.838   0.295   0.032   0.035   0.037
  43  1.244   0.847   0.287   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.231   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.296   0.029   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.240   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.177   0.732   0.347   0.032   0.032   0.036
  53  1.177   0.730   0.347   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.328   0.734   0.744   0.834   0.373   0.453   0.414   0.618
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.069   1.238   0.387   1.349   1.664   0.956   0.047   0.038   0.131
              0.086   0.033   0.029   0.050   0.062
  28  6.072   1.250   0.371   1.067   1.424   1.557   0.094   0.048   0.017
              0.051   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.978   1.366   1.705   0.116   0.039   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     78
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.73456240   10.26461058    8.93434616   1       1  C
    0.62385511    8.87390924    9.06244242   1       2  C
   -0.40960649   11.10182217    8.87111192   1       3  C
   -0.65064850    8.26892530    9.17412353   1       4  C
   -1.70232924   10.49067632    8.81016457   1       5  C
   -1.80105390    9.08595176    9.02647959   1       6  C
   -2.86802631   11.23480486    8.49893605   3       7  N
   -4.10275372   10.95484234    9.12046770   1       8  C
   -3.38688621    8.27424676    8.96715154   4       9  S
   -4.44564818    9.61503722    9.45170415   1      10  C
   -5.05182190   11.97301160    9.38707944   1      11  C
   -6.30507955   11.66199918    9.95037182   1      12  C
   -5.68117840    9.31696333   10.05623253   1      13  C
   -6.62471157   10.33600614   10.29264105   1      14  C
   -2.81456587   12.35316014    7.56483427   1      15  C
   -0.76138553    6.79259292    9.39957782   1      16  C
   -0.23039321    5.87008354    8.47044150   1      17  C
   -1.36435289    6.27596020   10.57537041   1      18  C
   -0.29552892    4.48004239    8.69032811   1      19  C
   -1.42098260    4.89655369   10.81290142   1      20  C
   -0.89644071    3.97594753    9.86638445   1      21  C
   -0.21155389   12.58005887    8.96317034   1      22  C
   -0.89408014   13.33468568    9.94845243   1      23  C
    0.72065381   13.26461010    8.14140032   1      24  C
   -0.66416554   14.71223526   10.11455616   1      25  C
    0.95326183   14.63905194    8.29179370   1      26  C
    0.26341491   15.38608206    9.28205591   1      27  C
    0.63986802   17.11859008    9.36428808   4      28  S
   -1.07416862    2.25868478   10.27471612   4      29  S
   -0.43379850   17.71745009   10.69811702   1      30  C
   -0.38296969    1.40479779    8.83094868   1      31  C
    1.73424563   10.73390174    8.95169480   2      32  H
    1.53083100    8.24940643    9.14570080   2      33  H
   -4.81386798   13.02174934    9.13740430   2      34  H
   -7.03751576   12.47068204   10.12422390   2      35  H
   -5.91788599    8.26604025   10.30113757   2      36  H
   -7.60503561   10.09028905   10.73924114   2      37  H
   -1.95848219   12.21161264    6.87110459   2      38  H
   -2.68978698   13.35133111    8.04879283   2      39  H
   -3.75753311   12.35782431    6.97274388   2      40  H
    0.23284161    6.24803921    7.54040837   2      41  H
   -1.79196706    6.97305011   11.31881923   2      42  H
    0.12528383    3.79812336    7.93102587   2      43  H
   -1.87789877    4.51829076   11.74599494   2      44  H
   -1.61226041   12.82231673   10.61499403   2      45  H
    1.26087724   12.70760943    7.35391880   2      46  H
   -1.21065758   15.25374648   10.90543696   2      47  H
    1.67651914   15.14753865    7.62516687   2      48  H
   -1.51065844   17.55906973   10.47018408   2      49  H
   -0.17925263   17.25589183   11.67713479   2      50  H
   -0.24248230   18.80998187   10.76068042   2      51  H
    0.70224462    1.61208870    8.70257322   2      52  H
   -0.93392324    1.65388390    7.89715924   2      53  H
   -0.51357745    0.32134815    9.04041020   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    79
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7       1:   10   30:   50    1:   37
           8     169:  180   30:   50   36:   44
           9     157:  168   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15     170:  180   31:   50    1:   35
          16     138:  158   37:   51   45:   51
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     152:  166   51:   68   37:   44
          25     171:  180   61:  180    1:   36
          26       1:    7   68:  180   36:   44
          27       1:    9    1:   34   38:   44
          28      11:  148   52:   91   55:  180
          29      11:  156   30:   50    1:   37
          30       1:   10   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:   19   35:   50   38:   44
          33       1:   11   69:  180    1:   35
          34     173:  180    1:   29   36:   44
          35       1:    6   71:  180   45:   54
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     174:  180   69:  180   37:   44
          43     159:  169   29:   51   45:   52
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      12:  151   69:  180    1:   35
          50      16:  151   51:   67   36:   44
          51     174:  180   70:  180   45:   51
          52       1:    8    1:   36   45:   51
          53     152:  170   61:  180    1:   36
          54     149:  173   70:  180   45:   51
          55     167:  180   51:   60    1:   36
          56     167:  180   51:   68   37:   44
          57     157:  172    1:   29   36:   44
          58     152:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55305

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1906    -5649.1891    -5649.1891  0.00430 -3.1511
   scf:    2    -5649.1908    -5649.1905    -5649.1905  0.00136 -3.1486
   scf:    3    -5649.1906    -5649.1901    -5649.1901  0.00138 -3.1497
   scf:    4    -5649.1906    -5649.1905    -5649.1905  0.00017 -3.1505
   scf:    5    -5649.1906    -5649.1905    -5649.1905  0.00004 -3.1500

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00003799
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1906

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.015246    0.007883   -0.000686
----------------------------------------
   Max    0.074105
   Res    0.017997    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.074105    constrained

Stress-tensor-Voigt (kbar):        0.01        0.01        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.5119
Target enthalpy (eV/cell)    -5649.1906
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.295   0.609   0.424   0.750   0.162   0.526   0.194   0.709
              0.042   0.032   0.004   0.014   0.038
   2  3.805   0.296   0.607   0.368   0.759   0.219   0.565   0.195   0.669
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.439   0.546   0.455   0.713   0.453   0.476   0.245   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.988   0.432   0.548   0.472   0.689   0.493   0.463   0.250   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.520   0.492   0.559   0.738   0.589   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.393   0.580   0.378   0.705   0.268   0.558   0.269   0.610
              0.050   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.497   0.700   0.622   0.485   0.253   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.369   0.589   0.316   0.612   0.387   0.576   0.340   0.534
              0.048   0.040   0.024   0.026   0.042
  11  3.806   0.303   0.603   0.134   0.695   0.508   0.726   0.265   0.454
              0.031   0.016   0.013   0.022   0.036
  12  3.772   0.281   0.614   0.278   0.687   0.349   0.628   0.250   0.557
              0.047   0.023   0.016   0.016   0.027
  13  3.807   0.299   0.603   0.127   0.694   0.541   0.739   0.252   0.424
              0.028   0.014   0.015   0.025   0.044
  14  3.776   0.276   0.616   0.472   0.638   0.212   0.480   0.294   0.662
              0.034   0.031   0.007   0.013   0.041
  15  3.529  -0.074   0.822   0.378   0.279   0.094   0.508   0.576   0.789
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.408   0.562   0.454   0.480   0.607   0.479   0.455   0.321
              0.030   0.050   0.041   0.024   0.031
  17  3.800   0.302   0.608   0.443   0.250   0.628   0.513   0.629   0.297
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.299   0.611   0.330   0.343   0.605   0.593   0.561   0.310
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.363   0.374   0.657   0.569   0.538   0.294
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.601   0.469   0.262   0.637   0.492   0.620   0.303
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.372   0.591   0.271   0.426   0.591   0.609   0.506   0.334
              0.045   0.047   0.044   0.024   0.029
  22  3.938   0.407   0.568   0.454   0.501   0.557   0.477   0.420   0.372
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.303   0.614   0.407   0.413   0.432   0.533   0.487   0.463
              0.035   0.037   0.023   0.015   0.025
  24  3.799   0.309   0.603   0.389   0.381   0.532   0.548   0.513   0.394
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.295   0.603   0.430   0.408   0.558   0.518   0.501   0.382
              0.034   0.037   0.018   0.012   0.026
  26  3.811   0.304   0.600   0.437   0.466   0.465   0.513   0.453   0.447
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.279   0.497   0.520   0.598   0.437   0.408
              0.043   0.043   0.039   0.021   0.042
  30  3.380  -0.156   0.882   0.107   0.213   0.171   0.744   0.636   0.681
              0.009   0.012   0.039   0.017   0.028
  31  3.380  -0.155   0.881   0.133   0.232   0.128   0.714   0.616   0.728
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.847   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.034
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.239   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.036
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.238   0.838   0.295   0.032   0.035   0.037
  43  1.244   0.847   0.287   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.231   0.829   0.298   0.028   0.036   0.040
  46  1.232   0.833   0.296   0.029   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.240   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.177   0.732   0.347   0.032   0.032   0.036
  53  1.176   0.730   0.347   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.328   0.734   0.743   0.835   0.373   0.453   0.414   0.618
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.069   1.238   0.387   1.349   1.664   0.956   0.047   0.038   0.131
              0.087   0.033   0.029   0.050   0.062
  28  6.072   1.250   0.371   1.067   1.423   1.557   0.094   0.048   0.017
              0.051   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.978   1.366   1.705   0.116   0.039   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   32.  Mean atomic displacement =    0.0083

                     ====================================
                        Begin CG opt. move =     79
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.73145900   10.26558644    8.93914612   1       1  C
    0.62199451    8.87597502    9.06724837   1       2  C
   -0.41170399   11.10257305    8.87049392   1       3  C
   -0.65154436    8.26878319    9.17472450   1       4  C
   -1.70409460   10.48922750    8.80696436   1       5  C
   -1.80181561    9.08375724    9.02200403   1       6  C
   -2.86911546   11.23306856    8.49445864   3       7  N
   -4.10312533   10.95432155    9.11782729   1       8  C
   -3.38843233    8.27432076    8.95752650   4       9  S
   -4.44575071    9.61369377    9.44846897   1      10  C
   -5.04889919   11.97424854    9.38739970   1      11  C
   -6.30293115   11.66297643    9.95545726   1      12  C
   -5.68127533    9.31713442   10.05581349   1      13  C
   -6.62214193   10.33790335   10.29753316   1      14  C
   -2.81555597   12.35177078    7.56088361   1      15  C
   -0.76197553    6.79328689    9.40030521   1      16  C
   -0.22854111    5.87189305    8.47090953   1      17  C
   -1.36615464    6.27613513   10.57509414   1      18  C
   -0.29386612    4.48159692    8.68883975   1      19  C
   -1.42199306    4.89725263   10.81091157   1      20  C
   -0.89511440    3.97707223    9.86557428   1      21  C
   -0.21218682   12.58056924    8.96404349   1      22  C
   -0.89661485   13.33397478    9.94793446   1      23  C
    0.72041744   13.26338867    8.14228906   1      24  C
   -0.66574856   14.71139150   10.11454244   1      25  C
    0.95409459   14.63879775    8.29214454   1      26  C
    0.26254673   15.38453270    9.28346858   1      27  C
    0.64298386   17.11462134    9.36715806   4      28  S
   -1.07028200    2.25901186   10.27493240   4      29  S
   -0.43249954   17.71742876   10.69859542   1      30  C
   -0.38080527    1.40559899    8.83069614   1      31  C
    1.73259442   10.73802561    8.96057421   2      32  H
    1.52993126    8.25073300    9.15429186   2      33  H
   -4.81113537   13.02157556    9.13821341   2      34  H
   -7.03270547   12.47297056   10.13378712   2      35  H
   -5.91433037    8.26614973   10.29937213   2      36  H
   -7.60008976   10.09135155   10.74507674   2      37  H
   -1.96185430   12.20657175    6.86538255   2      38  H
   -2.68750659   13.34918501    8.04446228   2      39  H
   -3.75744613   12.35829341    6.96918076   2      40  H
    0.23331274    6.25015009    7.53942943   2      41  H
   -1.79426768    6.97335406   11.31756619   2      42  H
    0.12526506    3.79961228    7.93008309   2      43  H
   -1.88187693    4.51808724   11.74345015   2      44  H
   -1.61537828   12.82203120   10.61506811   2      45  H
    1.26077234   12.70630956    7.35265854   2      46  H
   -1.21244269   15.25434103   10.90530559   2      47  H
    1.67474243   15.14738801    7.62615898   2      48  H
   -1.50917928   17.56004447   10.46864310   2      49  H
   -0.17902683   17.25855933   11.67899924   2      50  H
   -0.24078343   18.80931608   10.75874614   2      51  H
    0.70414996    1.61091172    8.70235452   2      52  H
   -0.93259781    1.65436320    7.89785112   2      53  H
   -0.51339083    0.32337035    9.04168568   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    80
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     169:  180   30:   50   36:   44
           9     157:  168   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     152:  166   51:   68   37:   44
          25     171:  180   61:  180    1:   36
          26       1:    7   68:  180   36:   44
          27       1:    9    1:   34   38:   44
          28      11:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   10   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:   19   35:   50   38:   44
          33       1:   11   69:  180    1:   35
          34     173:  180    1:   29   36:   44
          35       1:    6   71:  180   45:   54
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     174:  180   69:  180   37:   44
          43     159:  169   29:   51   45:   52
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      12:  151   69:  180    1:   35
          50      16:  151   51:   67   36:   44
          51     174:  180   70:  180   45:   51
          52       1:    8    1:   36   45:   51
          53     152:  170   61:  180    1:   36
          54     149:  173   70:  180   45:   51
          55     167:  180   51:   60    1:   36
          56     167:  180   51:   68   37:   44
          57     157:  172    1:   29   36:   44
          58     152:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55274

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1915    -5649.2038    -5649.2038  0.00336 -3.1484
   scf:    2    -5649.1923    -5649.1907    -5649.1907  0.00245 -3.1307
   scf:    3    -5649.1914    -5649.1950    -5649.1950  0.00156 -3.1380
   scf:    4    -5649.1912    -5649.1914    -5649.1914  0.00051 -3.1443
   scf:    5    -5649.1912    -5649.1911    -5649.1911  0.00018 -3.1423
   scf:    6    -5649.1912    -5649.1911    -5649.1911  0.00016 -3.1423
   scf:    7    -5649.1912    -5649.1912    -5649.1912  0.00007 -3.1434

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00006672
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1912

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.014491    0.001539   -0.001836
----------------------------------------
   Max    0.079808
   Res    0.023967    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.079808    constrained

Stress-tensor-Voigt (kbar):        0.01        0.00        0.01        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.4648
Target enthalpy (eV/cell)    -5649.1912
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.296   0.608   0.424   0.750   0.164   0.526   0.194   0.707
              0.042   0.032   0.004   0.014   0.038
   2  3.806   0.297   0.606   0.369   0.758   0.219   0.565   0.196   0.668
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.439   0.546   0.455   0.713   0.453   0.476   0.245   0.491
              0.049   0.030   0.007   0.034   0.047
   4  3.988   0.431   0.549   0.471   0.688   0.493   0.463   0.250   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.521   0.491   0.559   0.738   0.589   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.393   0.580   0.378   0.705   0.267   0.558   0.269   0.610
              0.050   0.036   0.007   0.041   0.049
   8  4.114   0.510   0.496   0.496   0.700   0.622   0.486   0.253   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.370   0.589   0.316   0.611   0.388   0.576   0.341   0.534
              0.048   0.040   0.024   0.026   0.042
  11  3.806   0.303   0.603   0.133   0.696   0.509   0.727   0.265   0.453
              0.031   0.016   0.013   0.022   0.036
  12  3.772   0.281   0.614   0.277   0.686   0.351   0.629   0.250   0.554
              0.047   0.023   0.016   0.016   0.027
  13  3.806   0.299   0.603   0.126   0.694   0.542   0.741   0.252   0.423
              0.028   0.014   0.015   0.025   0.044
  14  3.776   0.275   0.616   0.472   0.637   0.212   0.481   0.295   0.661
              0.034   0.031   0.007   0.013   0.041
  15  3.529  -0.076   0.822   0.378   0.278   0.095   0.509   0.577   0.789
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.408   0.562   0.454   0.480   0.606   0.479   0.455   0.321
              0.030   0.050   0.041   0.024   0.031
  17  3.800   0.302   0.607   0.444   0.249   0.629   0.512   0.629   0.297
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.298   0.612   0.329   0.344   0.605   0.594   0.561   0.311
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.289   0.606   0.362   0.374   0.658   0.570   0.538   0.294
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.601   0.469   0.264   0.636   0.492   0.619   0.305
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.373   0.590   0.271   0.427   0.592   0.608   0.506   0.334
              0.045   0.047   0.044   0.024   0.029
  22  3.938   0.407   0.569   0.454   0.501   0.557   0.478   0.420   0.372
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.408   0.413   0.432   0.532   0.487   0.463
              0.035   0.036   0.023   0.015   0.025
  24  3.799   0.310   0.603   0.390   0.381   0.532   0.547   0.513   0.393
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.296   0.603   0.430   0.409   0.558   0.518   0.500   0.382
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.437   0.466   0.466   0.513   0.454   0.446
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.279   0.496   0.519   0.599   0.437   0.409
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.156   0.882   0.107   0.212   0.171   0.743   0.637   0.681
              0.009   0.012   0.039   0.017   0.028
  31  3.380  -0.157   0.882   0.134   0.231   0.127   0.714   0.616   0.729
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.847   0.288   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.037   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.034
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.036
  40  1.177   0.750   0.340   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.025   0.041   0.036
  42  1.238   0.838   0.295   0.032   0.035   0.037
  43  1.245   0.847   0.288   0.036   0.037   0.038
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.296   0.029   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.178   0.732   0.347   0.032   0.032   0.036
  53  1.177   0.730   0.347   0.032   0.035   0.032
  54  1.172   0.737   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.328   0.734   0.743   0.834   0.373   0.453   0.414   0.618
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.070   1.238   0.387   1.351   1.663   0.957   0.047   0.038   0.131
              0.086   0.033   0.029   0.050   0.062
  28  6.072   1.250   0.371   1.067   1.424   1.556   0.094   0.048   0.017
              0.051   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.977   1.366   1.706   0.116   0.039   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     80
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.73227780   10.26532897    8.93787970   1       1  C
    0.62248541    8.87542998    9.06598036   1       2  C
   -0.41115059   11.10237494    8.87065697   1       3  C
   -0.65130800    8.26882068    9.17456594   1       4  C
   -1.70362883   10.48960975    8.80780871   1       5  C
   -1.80161464    9.08433625    9.02318487   1       6  C
   -2.86882810   11.23352667    8.49563997   3       7  N
   -4.10302729   10.95445895    9.11852394   1       8  C
   -3.38802440    8.27430123    8.96006598   4       9  S
   -4.44572366    9.61404823    9.44932254   1      10  C
   -5.04967032   11.97392219    9.38731521   1      11  C
   -6.30349799   11.66271859    9.95411551   1      12  C
   -5.68124976    9.31708928   10.05592405   1      13  C
   -6.62281990   10.33740279   10.29624243   1      14  C
   -2.81529474   12.35213735    7.56192596   1      15  C
   -0.76181987    6.79310379    9.40011330   1      16  C
   -0.22902977    5.87141563    8.47078605   1      17  C
   -1.36567926    6.27608898   10.57516703   1      18  C
   -0.29430484    4.48118677    8.68923244   1      19  C
   -1.42172646    4.89706822   10.81143657   1      20  C
   -0.89546433    3.97677549    9.86578804   1      21  C
   -0.21201983   12.58043458    8.96381312   1      22  C
   -0.89594609   13.33416234    9.94807112   1      23  C
    0.72047981   13.26371093    8.14205458   1      24  C
   -0.66533089   14.71161411   10.11454606   1      25  C
    0.95387487   14.63886482    8.29205197   1      26  C
    0.26277579   15.38494149    9.28309586   1      27  C
    0.64216178   17.11566846    9.36640084   4      28  S
   -1.07130745    2.25892556   10.27487534   4      29  S
   -0.43284226   17.71743438   10.69846920   1      30  C
   -0.38137633    1.40538760    8.83076277   1      31  C
    1.73303007   10.73693756    8.95823146   2      32  H
    1.53016865    8.25038300    9.15202519   2      33  H
   -4.81185635   13.02162141    9.13799994   2      34  H
   -7.03397462   12.47236676   10.13126395   2      35  H
   -5.91526849    8.26612084   10.29983793   2      36  H
   -7.60139468   10.09107122   10.74353707   2      37  H
   -1.96096460   12.20790175    6.86689226   2      38  H
   -2.68810825   13.34975124    8.04560485   2      39  H
   -3.75746908   12.35816965    6.97012086   2      40  H
    0.23318844    6.24959316    7.53968771   2      41  H
   -1.79366069    6.97327387   11.31789680   2      42  H
    0.12527001    3.79921944    7.93033183   2      43  H
   -1.88082733    4.51814093   11.74412157   2      44  H
   -1.61455566   12.82210654   10.61504856   2      45  H
    1.26080002   12.70665252    7.35299105   2      46  H
   -1.21197170   15.25418416   10.90534025   2      47  H
    1.67521120   15.14742775    7.62589722   2      48  H
   -1.50956955   17.55978729   10.46904968   2      49  H
   -0.17908640   17.25785554   11.67850732   2      50  H
   -0.24123166   18.80949174   10.75925648   2      51  H
    0.70364725    1.61122226    8.70241222   2      52  H
   -0.93294751    1.65423674    7.89766858   2      53  H
   -0.51344006    0.32283681    9.04134916   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    81
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7       1:   10   30:   50    1:   37
           8     169:  180   30:   50   36:   44
           9     157:  168   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15     170:  180   31:   50    1:   35
          16     138:  158   37:   51   45:   51
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     152:  166   51:   68   37:   44
          25     171:  180   61:  180    1:   36
          26       1:    7   68:  180   36:   44
          27       1:    9    1:   34   38:   44
          28      11:  148   52:   91   55:  180
          29      11:  156   30:   50    1:   37
          30       1:   10   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:   19   35:   50   38:   44
          33       1:   11   69:  180    1:   35
          34     173:  180    1:   29   36:   44
          35       1:    6   71:  180   45:   54
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     174:  180   69:  180   37:   44
          43     159:  169   29:   51   45:   52
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      12:  151   69:  180    1:   35
          50      16:  151   51:   67   36:   44
          51     174:  180   70:  180   45:   51
          52       1:    8    1:   36   45:   51
          53     152:  170   61:  180    1:   36
          54     149:  173   70:  180   45:   51
          55     167:  180   51:   60    1:   36
          56     167:  180   51:   68   37:   44
          57     157:  172    1:   29   36:   44
          58     152:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55279

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1913    -5649.1878    -5649.1878  0.00088 -3.1428
   scf:    2    -5649.1914    -5649.1913    -5649.1913  0.00088 -3.1508
   scf:    3    -5649.1913    -5649.1900    -5649.1900  0.00044 -3.1470
   scf:    4    -5649.1913    -5649.1911    -5649.1911  0.00015 -3.1445
   scf:    5    -5649.1913    -5649.1913    -5649.1913  0.00005 -3.1452

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00004585
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1913

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.013655    0.000558   -0.001788
----------------------------------------
   Max    0.056651
   Res    0.017089    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.056651    constrained

Stress-tensor-Voigt (kbar):        0.01        0.01        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.4836
Target enthalpy (eV/cell)    -5649.1913
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.296   0.608   0.424   0.750   0.163   0.526   0.194   0.707
              0.042   0.032   0.004   0.014   0.038
   2  3.806   0.297   0.607   0.369   0.758   0.219   0.565   0.196   0.668
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.439   0.546   0.455   0.713   0.453   0.476   0.245   0.491
              0.049   0.030   0.007   0.034   0.047
   4  3.988   0.432   0.549   0.471   0.688   0.493   0.463   0.250   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.521   0.491   0.559   0.738   0.589   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.393   0.580   0.378   0.705   0.267   0.558   0.269   0.610
              0.050   0.036   0.007   0.041   0.049
   8  4.114   0.510   0.496   0.497   0.700   0.622   0.486   0.253   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.370   0.589   0.316   0.611   0.388   0.576   0.341   0.534
              0.048   0.040   0.024   0.026   0.042
  11  3.806   0.303   0.603   0.133   0.696   0.509   0.726   0.265   0.453
              0.031   0.016   0.013   0.022   0.036
  12  3.772   0.281   0.614   0.277   0.686   0.351   0.628   0.250   0.555
              0.047   0.023   0.016   0.016   0.027
  13  3.806   0.299   0.603   0.126   0.694   0.542   0.740   0.252   0.423
              0.028   0.014   0.015   0.025   0.044
  14  3.776   0.275   0.616   0.472   0.637   0.212   0.480   0.295   0.662
              0.034   0.031   0.007   0.013   0.041
  15  3.529  -0.075   0.822   0.378   0.278   0.095   0.509   0.577   0.789
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.408   0.562   0.454   0.480   0.606   0.479   0.455   0.321
              0.030   0.050   0.041   0.024   0.031
  17  3.800   0.302   0.608   0.444   0.249   0.629   0.512   0.629   0.297
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.298   0.612   0.329   0.344   0.605   0.594   0.561   0.311
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.289   0.606   0.363   0.374   0.658   0.570   0.538   0.294
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.601   0.469   0.263   0.636   0.492   0.619   0.304
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.373   0.590   0.271   0.427   0.592   0.608   0.506   0.334
              0.045   0.047   0.044   0.024   0.029
  22  3.938   0.407   0.569   0.454   0.501   0.557   0.478   0.420   0.372
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.408   0.413   0.432   0.532   0.487   0.463
              0.035   0.037   0.023   0.015   0.025
  24  3.799   0.310   0.603   0.389   0.381   0.532   0.547   0.513   0.394
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.296   0.603   0.430   0.409   0.558   0.518   0.500   0.382
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.304   0.600   0.437   0.466   0.466   0.513   0.454   0.446
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.279   0.497   0.520   0.599   0.437   0.409
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.156   0.882   0.107   0.212   0.171   0.743   0.636   0.681
              0.009   0.012   0.039   0.017   0.028
  31  3.380  -0.156   0.881   0.134   0.231   0.127   0.714   0.616   0.729
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.847   0.288   0.027   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.037   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.034
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.036
  40  1.177   0.750   0.340   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.025   0.041   0.036
  42  1.238   0.838   0.295   0.032   0.035   0.037
  43  1.245   0.847   0.287   0.036   0.037   0.038
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.296   0.029   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.177   0.732   0.347   0.032   0.032   0.036
  53  1.177   0.730   0.347   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.328   0.734   0.743   0.834   0.373   0.453   0.414   0.618
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.070   1.238   0.387   1.350   1.663   0.956   0.047   0.038   0.131
              0.086   0.033   0.029   0.050   0.062
  28  6.072   1.250   0.371   1.067   1.424   1.556   0.094   0.048   0.017
              0.051   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.978   1.366   1.706   0.116   0.039   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   33.  Mean atomic displacement =    0.0061

                     ====================================
                        Begin CG opt. move =     81
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.73155460   10.26741111    8.94098824   1       1  C
    0.62193469    8.87726315    9.06948156   1       2  C
   -0.41310302   11.10261948    8.87006932   1       3  C
   -0.65149726    8.26819058    9.17463330   1       4  C
   -1.70443459   10.48844859    8.80544828   1       5  C
   -1.80187760    9.08274558    9.01981121   1       6  C
   -2.86960927   11.23252683    8.49320919   3       7  N
   -4.10296733   10.95334154    9.11665960   1       8  C
   -3.38961498    8.27384117    8.95262639   4       9  S
   -4.44615131    9.61382952    9.44729009   1      10  C
   -5.04875716   11.97348419    9.38796258   1      11  C
   -6.30092836   11.66437071    9.95700269   1      12  C
   -5.68120945    9.31796334   10.05499973   1      13  C
   -6.62057206   10.33904160   10.29979237   1      14  C
   -2.81534877   12.35096100    7.55945301   1      15  C
   -0.76205721    6.79334809    9.39996053   1      16  C
   -0.22714671    5.87282767    8.47056228   1      17  C
   -1.36744656    6.27659818   10.57526306   1      18  C
   -0.29327557    4.48281715    8.68889485   1      19  C
   -1.42289613    4.89710896   10.81059492   1      20  C
   -0.89509661    3.97736274    9.86497086   1      21  C
   -0.21265867   12.57946267    8.96404681   1      22  C
   -0.89823891   13.33392858    9.94802659   1      23  C
    0.72095759   13.26267149    8.14223337   1      24  C
   -0.66678076   14.71142004   10.11388754   1      25  C
    0.95327650   14.63720307    8.29262037   1      26  C
    0.26263831   15.38378354    9.28308880   1      27  C
    0.64419748   17.11320000    9.36880951   4      28  S
   -1.06830157    2.25906480   10.27516335   4      29  S
   -0.43187124   17.71725113   10.69870069   1      30  C
   -0.37980795    1.40610515    8.83077940   1      31  C
    1.73014797   10.73990843    8.96454029   2      32  H
    1.52853877    8.25152690    9.15831260   2      33  H
   -4.80909619   13.02230826    9.13878853   2      34  H
   -7.03005044   12.47407922   10.13810846   2      35  H
   -5.91296245    8.26479874   10.29956407   2      36  H
   -7.59798251   10.09195754   10.74785988   2      37  H
   -1.96332558   12.20409477    6.86350396   2      38  H
   -2.68658700   13.34840076    8.04249574   2      39  H
   -3.75782510   12.35876393    6.96699668   2      40  H
    0.23364603    6.25115037    7.53940174   2      41  H
   -1.79486995    6.97380019   11.31729094   2      42  H
    0.12532098    3.79995998    7.92958137   2      43  H
   -1.88401811    4.51807592   11.74147882   2      44  H
   -1.61682939   12.82189283   10.61529302   2      45  H
    1.26040453   12.70608123    7.35291250   2      46  H
   -1.21315160   15.25437534   10.90494303   2      47  H
    1.67406111   15.14767904    7.62695698   2      48  H
   -1.50801000   17.56046455   10.46783860   2      49  H
   -0.17898474   17.25975561   11.67959480   2      50  H
   -0.24011372   18.80908251   10.75824862   2      51  H
    0.70488669    1.61048527    8.70197935   2      52  H
   -0.93176027    1.65477046    7.89855285   2      53  H
   -0.51295041    0.32427324    9.04181716   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    82
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      48:  158    1:   36   52:  180
           5       1:   47    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     169:  180   30:   50   36:   44
           9     157:  168   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     152:  166   51:   68   37:   44
          25     171:  180   61:  180    1:   36
          26       1:    7   68:  180   36:   44
          27       1:    9    1:   34   38:   44
          28      11:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   10   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:   19   35:   50   38:   44
          33       1:   11   69:  180    1:   35
          34     173:  180    1:   29   36:   44
          35       1:    6   71:  180   45:   54
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     174:  180   69:  180   37:   44
          43     159:  169   29:   51   45:   52
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      12:  151   69:  180    1:   35
          50      16:  151   51:   67   36:   44
          51     174:  180   70:  180   45:   51
          52       1:    8    1:   36   45:   51
          53     152:  170   61:  180    1:   36
          54     149:  173   70:  180   45:   51
          55     167:  180   51:   60    1:   36
          56     167:  180   51:   68   37:   44
          57     157:  172    1:   29   36:   44
          58     152:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55236

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1923    -5649.2034    -5649.2034  0.00284 -3.1489
   scf:    2    -5649.1929    -5649.1917    -5649.1917  0.00351 -3.1343
   scf:    3    -5649.1921    -5649.1971    -5649.1971  0.00171 -3.1420
   scf:    4    -5649.1921    -5649.1924    -5649.1924  0.00050 -3.1456
   scf:    5    -5649.1921    -5649.1921    -5649.1921  0.00018 -3.1434
   scf:    6    -5649.1921    -5649.1920    -5649.1920  0.00010 -3.1428

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009995
SCF cycle converged after    6 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1921

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.011247    0.003759   -0.002582
----------------------------------------
   Max    0.044058
   Res    0.012901    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.044058    constrained

Stress-tensor-Voigt (kbar):        0.01        0.00        0.01        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.4396
Target enthalpy (eV/cell)    -5649.1921
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.295   0.609   0.423   0.750   0.164   0.526   0.194   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.368   0.759   0.220   0.565   0.196   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.439   0.546   0.455   0.712   0.453   0.476   0.246   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.988   0.431   0.549   0.471   0.687   0.493   0.463   0.250   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.521   0.491   0.559   0.738   0.589   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.394   0.580   0.379   0.705   0.268   0.558   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.497   0.699   0.623   0.486   0.254   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.370   0.589   0.316   0.611   0.388   0.576   0.341   0.533
              0.048   0.040   0.024   0.026   0.042
  11  3.807   0.304   0.602   0.134   0.695   0.509   0.725   0.265   0.453
              0.031   0.016   0.013   0.022   0.036
  12  3.772   0.281   0.614   0.277   0.685   0.352   0.628   0.251   0.555
              0.047   0.023   0.017   0.016   0.027
  13  3.807   0.300   0.603   0.126   0.694   0.543   0.740   0.252   0.422
              0.028   0.014   0.015   0.025   0.044
  14  3.776   0.275   0.616   0.472   0.637   0.213   0.481   0.295   0.661
              0.034   0.031   0.007   0.013   0.041
  15  3.529  -0.076   0.822   0.377   0.277   0.096   0.509   0.577   0.789
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.409   0.562   0.454   0.479   0.606   0.479   0.455   0.321
              0.030   0.050   0.041   0.024   0.031
  17  3.800   0.302   0.608   0.444   0.249   0.629   0.512   0.630   0.297
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.298   0.612   0.329   0.344   0.606   0.594   0.561   0.311
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.362   0.374   0.658   0.570   0.538   0.294
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.601   0.469   0.264   0.635   0.492   0.618   0.305
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.373   0.590   0.272   0.427   0.592   0.608   0.506   0.334
              0.045   0.047   0.044   0.024   0.029
  22  3.938   0.407   0.568   0.454   0.502   0.557   0.478   0.419   0.372
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.408   0.413   0.432   0.532   0.487   0.463
              0.035   0.036   0.023   0.015   0.025
  24  3.799   0.310   0.603   0.389   0.381   0.532   0.547   0.513   0.393
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.296   0.603   0.430   0.409   0.558   0.518   0.500   0.382
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.436   0.466   0.466   0.514   0.454   0.446
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.373   0.590   0.279   0.496   0.519   0.599   0.437   0.409
              0.043   0.043   0.039   0.022   0.043
  30  3.379  -0.157   0.882   0.107   0.211   0.171   0.743   0.637   0.681
              0.009   0.012   0.039   0.017   0.028
  31  3.380  -0.157   0.882   0.134   0.231   0.126   0.714   0.617   0.730
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.847   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.034
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.036
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.238   0.838   0.295   0.032   0.035   0.037
  43  1.244   0.847   0.287   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.296   0.029   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.032
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.178   0.732   0.347   0.032   0.032   0.036
  53  1.177   0.730   0.347   0.032   0.035   0.032
  54  1.172   0.737   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.328   0.734   0.743   0.834   0.373   0.453   0.415   0.618
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.070   1.239   0.387   1.352   1.664   0.957   0.047   0.037   0.130
              0.086   0.033   0.029   0.050   0.062
  28  6.072   1.250   0.372   1.067   1.424   1.555   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.977   1.365   1.706   0.116   0.039   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     82
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.73039748   10.27074253    8.94596192   1       1  C
    0.62105353    8.88019622    9.07508346   1       2  C
   -0.41622690   11.10301075    8.86912907   1       3  C
   -0.65180008    8.26718241    9.17474108   1       4  C
   -1.70572381   10.48659073    8.80167159   1       5  C
   -1.80229833    9.08020050    9.01441336   1       6  C
   -2.87085915   11.23092709    8.48931995   3       7  N
   -4.10287140   10.95155369    9.11367665   1       8  C
   -3.39215991    8.27310508    8.94072305   4       9  S
   -4.44683556    9.61347959    9.44403817   1      10  C
   -5.04729611   11.97278340    9.38899839   1      11  C
   -6.29681696   11.66701411    9.96162218   1      12  C
   -5.68114495    9.31936182   10.05352080   1      13  C
   -6.61697550   10.34166371   10.30547229   1      14  C
   -2.81543522   12.34907883    7.55549630   1      15  C
   -0.76243696    6.79373895    9.39971611   1      16  C
   -0.22413383    5.87508694    8.47020426   1      17  C
   -1.37027423    6.27741290   10.57541671   1      18  C
   -0.29162874    4.48542576    8.68835471   1      19  C
   -1.42476760    4.89717414   10.80924829   1      20  C
   -0.89450825    3.97830234    9.86366337   1      21  C
   -0.21368082   12.57790761    8.96442073   1      22  C
   -0.90190741   13.33355456    9.94795535   1      23  C
    0.72172205   13.26100838    8.14251943   1      24  C
   -0.66910054   14.71110952   10.11283391   1      25  C
    0.95231910   14.63454427    8.29352981   1      26  C
    0.26241834   15.38193083    9.28307750   1      27  C
    0.64745461   17.10925045    9.37266338   4      28  S
   -1.06349217    2.25928757   10.27562417   4      29  S
   -0.43031760   17.71695792   10.69907107   1      30  C
   -0.37729854    1.40725322    8.83080601   1      31  C
    1.72553660   10.74466182    8.97463442   2      32  H
    1.52593096    8.25335714    9.16837247   2      33  H
   -4.80467995   13.02340722    9.14005028   2      34  H
   -7.02377176   12.47681915   10.14905967   2      35  H
   -5.90927279    8.26268338   10.29912590   2      36  H
   -7.59252304   10.09337566   10.75477638   2      37  H
   -1.96710315   12.19800360    6.85808267   2      38  H
   -2.68415302   13.34623999    8.03752116   2      39  H
   -3.75839473   12.35971479    6.96199800   2      40  H
    0.23437818    6.25364191    7.53894417   2      41  H
   -1.79680477    6.97464229   11.31632158   2      42  H
    0.12540254    3.80114485    7.92838063   2      43  H
   -1.88912337    4.51797190   11.73725041   2      44  H
   -1.62046736   12.82155090   10.61568415   2      45  H
    1.25977173   12.70516718    7.35278682   2      46  H
   -1.21503944   15.25468123   10.90430749   2      47  H
    1.67222096   15.14808110    7.62865260   2      48  H
   -1.50551472   17.56154816   10.46590087   2      49  H
   -0.17882207   17.26279574   11.68133476   2      50  H
   -0.23832501   18.80842773   10.75663604   2      51  H
    0.70686980    1.60930609    8.70128676   2      52  H
   -0.92986069    1.65562441    7.89996769   2      53  H
   -0.51216696    0.32657153    9.04256595   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    83
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      48:  158    1:   36   52:  180
           5       1:   47    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55203

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1911    -5649.2077    -5649.2077  0.00950 -3.1547
   scf:    2    -5649.1928    -5649.1897    -5649.1897  0.00550 -3.1158
   scf:    3    -5649.1912    -5649.1942    -5649.1942  0.00315 -3.1294
   scf:    4    -5649.1906    -5649.1904    -5649.1904  0.00091 -3.1463
   scf:    5    -5649.1906    -5649.1904    -5649.1904  0.00029 -3.1423
   scf:    6    -5649.1906    -5649.1903    -5649.1903  0.00016 -3.1410
   scf:    7    -5649.1906    -5649.1902    -5649.1902  0.00013 -3.1414
   scf:    8    -5649.1906    -5649.1902    -5649.1902  0.00011 -3.1419
   scf:    9    -5649.1906    -5649.1902    -5649.1902  0.00010 -3.1425

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009872
SCF cycle converged after    9 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1906

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.011164   -0.000626   -0.008403
----------------------------------------
   Max    0.150478
   Res    0.040559    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.150478    constrained

Stress-tensor-Voigt (kbar):        0.00        0.00        0.01       -0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3724
Target enthalpy (eV/cell)    -5649.1906
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.293   0.610   0.422   0.749   0.164   0.527   0.194   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.297   0.607   0.367   0.759   0.221   0.566   0.195   0.666
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.438   0.546   0.455   0.711   0.452   0.477   0.246   0.492
              0.050   0.030   0.007   0.034   0.047
   4  3.988   0.430   0.549   0.472   0.687   0.492   0.464   0.251   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.520   0.492   0.559   0.738   0.589   0.410   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.395   0.580   0.380   0.705   0.268   0.557   0.268   0.609
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.497   0.699   0.623   0.486   0.254   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.370   0.589   0.317   0.610   0.390   0.575   0.342   0.532
              0.048   0.040   0.024   0.026   0.042
  11  3.807   0.305   0.602   0.135   0.695   0.509   0.724   0.266   0.453
              0.031   0.016   0.013   0.022   0.036
  12  3.772   0.280   0.614   0.277   0.683   0.353   0.629   0.253   0.554
              0.047   0.023   0.017   0.016   0.027
  13  3.807   0.302   0.602   0.127   0.693   0.545   0.739   0.253   0.421
              0.027   0.014   0.016   0.025   0.044
  14  3.776   0.274   0.616   0.472   0.636   0.214   0.481   0.296   0.660
              0.034   0.031   0.008   0.013   0.041
  15  3.529  -0.076   0.822   0.377   0.276   0.098   0.510   0.578   0.787
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.409   0.562   0.454   0.479   0.606   0.479   0.455   0.321
              0.030   0.050   0.041   0.024   0.031
  17  3.800   0.301   0.608   0.443   0.248   0.630   0.512   0.630   0.297
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.298   0.612   0.328   0.344   0.606   0.595   0.560   0.310
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.362   0.374   0.658   0.570   0.537   0.293
              0.029   0.043   0.023   0.013   0.015
  20  3.810   0.301   0.601   0.469   0.266   0.632   0.492   0.617   0.307
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.374   0.590   0.272   0.428   0.592   0.607   0.505   0.334
              0.045   0.047   0.044   0.024   0.029
  22  3.938   0.408   0.568   0.454   0.503   0.557   0.478   0.419   0.372
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.305   0.614   0.408   0.414   0.433   0.532   0.486   0.463
              0.035   0.036   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.389   0.380   0.533   0.547   0.514   0.393
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.296   0.603   0.430   0.409   0.558   0.518   0.500   0.382
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.434   0.467   0.467   0.515   0.453   0.446
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.372   0.590   0.279   0.496   0.518   0.599   0.438   0.410
              0.043   0.043   0.039   0.022   0.043
  30  3.379  -0.158   0.882   0.108   0.210   0.171   0.743   0.639   0.681
              0.009   0.011   0.039   0.017   0.028
  31  3.379  -0.160   0.883   0.134   0.230   0.124   0.715   0.618   0.731
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.852   0.285   0.031   0.036   0.037
  34  1.237   0.844   0.288   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.034
  36  1.241   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.274   0.022   0.039   0.043
  38  1.178   0.738   0.351   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.037
  40  1.176   0.751   0.340   0.023   0.024   0.039
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.847   0.287   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.298   0.028   0.036   0.040
  46  1.232   0.833   0.296   0.029   0.037   0.035
  47  1.242   0.843   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.032
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.178   0.732   0.347   0.032   0.032   0.036
  53  1.177   0.730   0.348   0.032   0.035   0.032
  54  1.172   0.737   0.339   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.622   0.328   0.735   0.743   0.833   0.373   0.453   0.415   0.618
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.240   0.386   1.354   1.664   0.959   0.046   0.036   0.129
              0.086   0.033   0.029   0.049   0.061
  28  6.072   1.249   0.372   1.067   1.425   1.553   0.095   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.977   1.365   1.707   0.116   0.039   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     83
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.73149377   10.26758624    8.94124971   1       1  C
    0.62188836    8.87741734    9.06977605   1       2  C
   -0.41326724   11.10264005    8.87001989   1       3  C
   -0.65151318    8.26813758    9.17463897   1       4  C
   -1.70450236   10.48835092    8.80524974   1       5  C
   -1.80189971    9.08261178    9.01952745   1       6  C
   -2.86967497   11.23244273    8.49300474   3       7  N
   -4.10296229   10.95324756    9.11650278   1       8  C
   -3.38974877    8.27380248    8.95200064   4       9  S
   -4.44618728    9.61381113    9.44711914   1      10  C
   -5.04868036   11.97344735    9.38801703   1      11  C
   -6.30071222   11.66450968    9.95724554   1      12  C
   -5.68120606    9.31803685   10.05492198   1      13  C
   -6.62038299   10.33917945   10.30009097   1      14  C
   -2.81535332   12.35086205    7.55924501   1      15  C
   -0.76207717    6.79336863    9.39994768   1      16  C
   -0.22698833    5.87294644    8.47054346   1      17  C
   -1.36759521    6.27664101   10.57527114   1      18  C
   -0.29318900    4.48295429    8.68886646   1      19  C
   -1.42299451    4.89711239   10.81052413   1      20  C
   -0.89506568    3.97741213    9.86490212   1      21  C
   -0.21271241   12.57938092    8.96406647   1      22  C
   -0.89843176   13.33390892    9.94802285   1      23  C
    0.72099778   13.26258406    8.14224840   1      24  C
   -0.66690271   14.71140372   10.11383215   1      25  C
    0.95322617   14.63706330    8.29266818   1      26  C
    0.26262675   15.38368614    9.28308820   1      27  C
    0.64436871   17.11299237    9.36901211   4      28  S
   -1.06804874    2.25907651   10.27518758   4      29  S
   -0.43178956   17.71723572   10.69872016   1      30  C
   -0.37967603    1.40616550    8.83078080   1      31  C
    1.72990555   10.74015832    8.96507093   2      32  H
    1.52840168    8.25162311    9.15884145   2      33  H
   -4.80886403   13.02236603    9.13885486   2      34  H
   -7.02972038   12.47422325   10.13868416   2      35  H
   -5.91276848    8.26468754   10.29954104   2      36  H
   -7.59769551   10.09203209   10.74822348   2      37  H
   -1.96352416   12.20377456    6.86321896   2      38  H
   -2.68645905   13.34828717    8.04223423   2      39  H
   -3.75785505   12.35881392    6.96673390   2      40  H
    0.23368452    6.25128135    7.53937768   2      41  H
   -1.79497166    6.97384445   11.31723998   2      42  H
    0.12532527    3.80002227    7.92951825   2      43  H
   -1.88428650    4.51807045   11.74125653   2      44  H
   -1.61702064   12.82187486   10.61531358   2      45  H
    1.26037126   12.70603318    7.35290589   2      46  H
   -1.21325084   15.25439142   10.90490962   2      47  H
    1.67396437   15.14770018    7.62704612   2      48  H
   -1.50787882   17.56052151   10.46773673   2      49  H
   -0.17897619   17.25991543   11.67968627   2      50  H
   -0.24001969   18.80904809   10.75816385   2      51  H
    0.70499095    1.61042328    8.70194294   2      52  H
   -0.93166041    1.65481535    7.89862723   2      53  H
   -0.51290922    0.32439406    9.04185652   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    84
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  157   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     158:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2       1:   15   51:   67   36:   44
           3       9:  158    1:   36   45:   51
           4      48:  158    1:   36   52:  180
           5       1:   47    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8     169:  180   30:   50   36:   44
           9     157:  168   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     138:  158   37:   51   45:   51
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     152:  166   51:   68   37:   44
          25     171:  180   61:  180    1:   36
          26       1:    7   68:  180   36:   44
          27       1:    9    1:   34   38:   44
          28      11:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   10   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:   19   35:   50   38:   44
          33       1:   11   69:  180    1:   35
          34     173:  180    1:   29   36:   44
          35       1:    6   71:  180   45:   54
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     174:  180   69:  180   37:   44
          43     159:  169   29:   51   45:   52
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   36
          48     172:  180    1:   28   45:   52
          49      12:  151   69:  180    1:   35
          50      16:  151   51:   67   36:   44
          51     174:  180   70:  180   45:   51
          52       1:    8    1:   36   45:   51
          53     152:  170   61:  180    1:   36
          54     149:  173   70:  180   45:   51
          55     167:  180   51:   60    1:   36
          56     167:  180   51:   68   37:   44
          57     157:  172    1:   29   36:   44
          58     152:  173   69:  180   37:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55235

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1925    -5649.1743    -5649.1743  0.00430 -3.1366
   scf:    2    -5649.1942    -5649.1912    -5649.1912  0.00549 -3.1585
   scf:    3    -5649.1922    -5649.1836    -5649.1836  0.00257 -3.1466
   scf:    4    -5649.1921    -5649.1911    -5649.1911  0.00073 -3.1410
   scf:    5    -5649.1921    -5649.1917    -5649.1917  0.00041 -3.1442
   scf:    6    -5649.1921    -5649.1919    -5649.1919  0.00015 -3.1457
   scf:    7    -5649.1921    -5649.1918    -5649.1918  0.00013 -3.1453
   scf:    8    -5649.1921    -5649.1918    -5649.1918  0.00007 -3.1439

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00007481
SCF cycle converged after    8 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1921

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.011629    0.001019   -0.003812
----------------------------------------
   Max    0.049473
   Res    0.013940    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.049473    constrained

Stress-tensor-Voigt (kbar):        0.01        0.00        0.01        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.4229
Target enthalpy (eV/cell)    -5649.1921
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.295   0.609   0.423   0.749   0.164   0.527   0.194   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.297   0.607   0.368   0.758   0.220   0.565   0.196   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.439   0.546   0.455   0.712   0.453   0.476   0.246   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.988   0.431   0.549   0.471   0.687   0.493   0.463   0.250   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.521   0.491   0.559   0.738   0.589   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.394   0.580   0.379   0.705   0.268   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.497   0.699   0.623   0.486   0.254   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.370   0.589   0.316   0.611   0.389   0.576   0.341   0.533
              0.048   0.040   0.024   0.026   0.042
  11  3.806   0.304   0.602   0.134   0.695   0.509   0.725   0.265   0.453
              0.031   0.016   0.013   0.022   0.036
  12  3.772   0.281   0.614   0.277   0.685   0.352   0.629   0.251   0.554
              0.047   0.023   0.017   0.016   0.027
  13  3.807   0.300   0.603   0.126   0.694   0.543   0.740   0.252   0.422
              0.028   0.014   0.015   0.025   0.044
  14  3.776   0.275   0.616   0.472   0.637   0.213   0.481   0.295   0.661
              0.034   0.031   0.007   0.013   0.041
  15  3.529  -0.076   0.822   0.377   0.277   0.096   0.509   0.578   0.788
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.409   0.562   0.454   0.479   0.606   0.479   0.455   0.321
              0.030   0.050   0.041   0.024   0.031
  17  3.800   0.302   0.608   0.444   0.249   0.629   0.512   0.630   0.297
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.298   0.612   0.329   0.344   0.606   0.594   0.561   0.311
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.362   0.374   0.658   0.570   0.538   0.294
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.601   0.469   0.264   0.635   0.492   0.618   0.305
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.373   0.590   0.272   0.427   0.592   0.608   0.506   0.334
              0.045   0.047   0.044   0.024   0.029
  22  3.938   0.407   0.568   0.454   0.502   0.557   0.478   0.419   0.372
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.408   0.413   0.432   0.532   0.486   0.463
              0.035   0.036   0.023   0.015   0.025
  24  3.799   0.310   0.603   0.389   0.381   0.532   0.547   0.513   0.393
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.296   0.603   0.430   0.409   0.558   0.518   0.500   0.382
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.436   0.466   0.466   0.514   0.454   0.446
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.373   0.590   0.279   0.496   0.519   0.599   0.437   0.409
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.107   0.211   0.171   0.743   0.637   0.681
              0.009   0.012   0.039   0.017   0.028
  31  3.380  -0.158   0.882   0.134   0.231   0.126   0.715   0.617   0.730
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.847   0.289   0.027   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.034
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.036
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.238   0.838   0.295   0.032   0.035   0.037
  43  1.245   0.847   0.287   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.296   0.029   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.032
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.178   0.732   0.347   0.032   0.032   0.036
  53  1.177   0.730   0.347   0.032   0.035   0.032
  54  1.172   0.737   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.328   0.734   0.743   0.834   0.373   0.453   0.415   0.618
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.070   1.239   0.387   1.352   1.664   0.957   0.047   0.037   0.130
              0.086   0.033   0.029   0.050   0.062
  28  6.072   1.250   0.372   1.067   1.424   1.555   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.977   1.365   1.706   0.116   0.039   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   34.  Mean atomic displacement =    0.0066

                     ====================================
                        Begin CG opt. move =     84
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.73001951   10.26914555    8.94392269   1       1  C
    0.62198413    8.87944183    9.07350619   1       2  C
   -0.41450075   11.10122246    8.86966132   1       3  C
   -0.65079653    8.26907822    9.17378486   1       4  C
   -1.70493281   10.48699838    8.80257103   1       5  C
   -1.80273068    9.08174746    9.01582881   1       6  C
   -2.87011417   11.23153766    8.49147171   3       7  N
   -4.10330090   10.95278425    9.11484586   1       8  C
   -3.39195443    8.27308073    8.94399477   4       9  S
   -4.44654673    9.61348137    9.44459591   1      10  C
   -5.04693606   11.97401649    9.38793545   1      11  C
   -6.29773937   11.66635812    9.96024138   1      12  C
   -5.68080523    9.31657312   10.05440367   1      13  C
   -6.61696221   10.34092414   10.30285711   1      14  C
   -2.81646589   12.34913049    7.55689470   1      15  C
   -0.76189435    6.79234619    9.39988901   1      16  C
   -0.22565681    5.87416208    8.47071035   1      17  C
   -1.36860024    6.27650593   10.57320091   1      18  C
   -0.29218000    4.48365025    8.68931514   1      19  C
   -1.42468657    4.89739985   10.80950348   1      20  C
   -0.89545988    3.97820783    9.86391694   1      21  C
   -0.21473681   12.57913492    8.96410752   1      22  C
   -0.90012429   13.33338079    9.94698446   1      23  C
    0.72031577   13.25980133    8.14316717   1      24  C
   -0.66911988   14.71147203   10.11269730   1      25  C
    0.95203566   14.63511891    8.29301629   1      26  C
    0.26219058   15.38196190    9.28264439   1      27  C
    0.64681964   17.11202546    9.37148436   4      28  S
   -1.06483705    2.26004049   10.27581953   4      29  S
   -0.43043225   17.71672562   10.69856872   1      30  C
   -0.37823604    1.40697754    8.83157066   1      31  C
    1.72651720   10.74416177    8.97153421   2      32  H
    1.52594857    8.25326687    9.16563758   2      33  H
   -4.80537559   13.02205104    9.14051700   2      34  H
   -7.02503048   12.47652700   10.14560500   2      35  H
   -5.91086612    8.26413564   10.30014275   2      36  H
   -7.59521023   10.09328992   10.75352522   2      37  H
   -1.96457329   12.19963934    6.86006510   2      38  H
   -2.68485402   13.34742971    8.03909845   2      39  H
   -3.75830584   12.35964553    6.96348276   2      40  H
    0.23486667    6.25326241    7.53920440   2      41  H
   -1.79615521    6.97542982   11.31778424   2      42  H
    0.12542791    3.80089770    7.92911808   2      43  H
   -1.88839653    4.51758560   11.73821583   2      44  H
   -1.61937917   12.82175783   10.61557421   2      45  H
    1.25988732   12.70556809    7.35366543   2      46  H
   -1.21414717   15.25413203   10.90370095   2      47  H
    1.67291874   15.14793469    7.62873339   2      48  H
   -1.50607949   17.56091860   10.46633408   2      49  H
   -0.17908778   17.26147778   11.68085427   2      50  H
   -0.23877020   18.80922102   10.75757447   2      51  H
    0.70688479    1.61007616    8.70092008   2      52  H
   -0.93046705    1.65592649    7.89927561   2      53  H
   -0.51183458    0.32495640    9.04167253   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    85
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      48:  158    1:   36   52:  180
           5       1:   47    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      11:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   10   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55208

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1929    -5649.1938    -5649.1938  0.00947 -3.1343
   scf:    2    -5649.1952    -5649.1914    -5649.1914  0.00645 -3.1415
   scf:    3    -5649.1929    -5649.1926    -5649.1926  0.00324 -3.1381
   scf:    4    -5649.1925    -5649.1921    -5649.1921  0.00043 -3.1345
   scf:    5    -5649.1924    -5649.1921    -5649.1921  0.00020 -3.1347
   scf:    6    -5649.1924    -5649.1922    -5649.1922  0.00014 -3.1352
   scf:    7    -5649.1924    -5649.1922    -5649.1922  0.00011 -3.1352
   scf:    8    -5649.1924    -5649.1922    -5649.1922  0.00012 -3.1352
   scf:    9    -5649.1924    -5649.1923    -5649.1923  0.00012 -3.1352
   scf:   10    -5649.1924    -5649.1924    -5649.1924  0.00005 -3.1354

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00004628
SCF cycle converged after   10 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1924

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.010276    0.002726   -0.004288
----------------------------------------
   Max    0.092464
   Res    0.021966    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.092464    constrained

Stress-tensor-Voigt (kbar):        0.01        0.01        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3799
Target enthalpy (eV/cell)    -5649.1924
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.422   0.748   0.164   0.528   0.195   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.295   0.607   0.367   0.758   0.220   0.566   0.196   0.668
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.438   0.546   0.455   0.711   0.452   0.476   0.246   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.432   0.549   0.471   0.687   0.493   0.463   0.250   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.520   0.492   0.559   0.738   0.589   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.395   0.580   0.380   0.705   0.268   0.557   0.268   0.609
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.496   0.699   0.623   0.486   0.254   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.370   0.589   0.316   0.610   0.389   0.575   0.342   0.532
              0.048   0.040   0.024   0.026   0.042
  11  3.806   0.303   0.603   0.134   0.695   0.508   0.726   0.266   0.454
              0.031   0.016   0.013   0.022   0.036
  12  3.772   0.281   0.614   0.277   0.684   0.353   0.629   0.252   0.553
              0.047   0.023   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.126   0.693   0.544   0.740   0.253   0.421
              0.028   0.014   0.015   0.025   0.044
  14  3.777   0.277   0.616   0.471   0.636   0.215   0.481   0.296   0.659
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.074   0.821   0.377   0.277   0.097   0.509   0.577   0.788
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.408   0.562   0.454   0.480   0.605   0.479   0.455   0.322
              0.030   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.608   0.444   0.249   0.629   0.512   0.629   0.297
              0.036   0.036   0.025   0.011   0.022
  18  3.787   0.300   0.611   0.330   0.344   0.606   0.593   0.560   0.311
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.363   0.374   0.658   0.570   0.538   0.293
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.601   0.469   0.266   0.633   0.492   0.617   0.307
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.373   0.590   0.271   0.427   0.591   0.608   0.506   0.334
              0.045   0.047   0.044   0.024   0.029
  22  3.937   0.407   0.568   0.454   0.502   0.556   0.478   0.420   0.373
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.305   0.614   0.409   0.413   0.432   0.532   0.487   0.463
              0.035   0.036   0.023   0.015   0.025
  24  3.799   0.309   0.603   0.390   0.380   0.532   0.547   0.514   0.394
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.295   0.603   0.430   0.409   0.558   0.518   0.501   0.382
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.435   0.467   0.466   0.514   0.453   0.446
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.373   0.590   0.280   0.497   0.519   0.598   0.437   0.409
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.108   0.210   0.171   0.743   0.639   0.681
              0.009   0.012   0.039   0.017   0.028
  31  3.380  -0.157   0.882   0.134   0.231   0.126   0.715   0.617   0.730
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.847   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.034
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.239   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.036
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.237   0.838   0.294   0.032   0.035   0.037
  43  1.244   0.847   0.287   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.297   0.028   0.036   0.040
  46  1.232   0.833   0.297   0.029   0.037   0.035
  47  1.242   0.843   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.032
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.178   0.732   0.347   0.032   0.032   0.036
  53  1.177   0.730   0.347   0.032   0.035   0.032
  54  1.172   0.737   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.328   0.734   0.743   0.834   0.373   0.453   0.415   0.618
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.071   1.239   0.386   1.353   1.664   0.958   0.046   0.036   0.130
              0.086   0.033   0.029   0.049   0.062
  28  6.072   1.250   0.372   1.067   1.426   1.554   0.094   0.048   0.017
              0.051   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.977   1.365   1.707   0.116   0.039   0.003
              0.049   0.067   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     85
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.73051677   10.26861960    8.94302110   1       1  C
    0.62195183    8.87875898    9.07224802   1       2  C
   -0.41408469   11.10170061    8.86978226   1       3  C
   -0.65103825    8.26876094    9.17407295   1       4  C
   -1.70478762   10.48745459    8.80347455   1       5  C
   -1.80245040    9.08203899    9.01707635   1       6  C
   -2.86996603   11.23184294    8.49198879   3       7  N
   -4.10318669   10.95294052    9.11540473   1       8  C
   -3.39121046    8.27332418    8.94669513   4       9  S
   -4.44642549    9.61359260    9.44544699   1      10  C
   -5.04752441   11.97382452    9.38796297   1      11  C
   -6.29874211   11.66573464    9.95923089   1      12  C
   -5.68094043    9.31706683   10.05457849   1      13  C
   -6.61811603   10.34033566   10.30192409   1      14  C
   -2.81609062   12.34971454    7.55768746   1      15  C
   -0.76195602    6.79269106    9.39990880   1      16  C
   -0.22610593    5.87375205    8.47065406   1      17  C
   -1.36826124    6.27655149   10.57389919   1      18  C
   -0.29252034    4.48341550    8.68916380   1      19  C
   -1.42411584    4.89730289   10.80984774   1      20  C
   -0.89532692    3.97793944    9.86424924   1      21  C
   -0.21405398   12.57921790    8.96409368   1      22  C
   -0.89955340   13.33355893    9.94733471   1      23  C
    0.72054581   13.26073994    8.14285727   1      24  C
   -0.66837203   14.71144899   10.11308009   1      25  C
    0.95243722   14.63577475    8.29289887   1      26  C
    0.26233770   15.38254349    9.28279409   1      27  C
    0.64599295   17.11235160    9.37065047   4      28  S
   -1.06592035    2.25971534   10.27560638   4      29  S
   -0.43089007   17.71689767   10.69861980   1      30  C
   -0.37872175    1.40670364    8.83130424   1      31  C
    1.72766008   10.74281141    8.96935416   2      32  H
    1.52677600    8.25271244    9.16334526   2      33  H
   -4.80655223   13.02215728    9.13995636   2      34  H
   -7.02661237   12.47574995   10.14327062   2      35  H
   -5.91150778    8.26432179   10.29993979   2      36  H
   -7.59604851   10.09286566   10.75173695   2      37  H
   -1.96421942   12.20103414    6.86112889   2      38  H
   -2.68539539   13.34771893    8.04015614   2      39  H
   -3.75815379   12.35936503    6.96457936   2      40  H
    0.23446793    6.25259420    7.53926285   2      41  H
   -1.79575600    6.97489508   11.31760066   2      42  H
    0.12539329    3.80060242    7.92925306   2      43  H
   -1.88701022    4.51774914   11.73924145   2      44  H
   -1.61858365   12.82179730   10.61548630   2      45  H
    1.26005055   12.70572496    7.35340924   2      46  H
   -1.21384484   15.25421952   10.90410863   2      47  H
    1.67327143   15.14785559    7.62816427   2      48  H
   -1.50668640   17.56078466   10.46680719   2      49  H
   -0.17905014   17.26095080   11.68046031   2      50  H
   -0.23919165   18.80916269   10.75777326   2      51  H
    0.70624600    1.61019325    8.70126509   2      52  H
   -0.93086957    1.65555171    7.89905691   2      53  H
   -0.51219706    0.32476672    9.04173459   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    86
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      48:  158    1:   36   52:  180
           5       1:   47    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      11:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   10   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      12:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55221

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1926    -5649.1919    -5649.1919  0.00104 -3.1381
   scf:    2    -5649.1929    -5649.1924    -5649.1924  0.00237 -3.1378
   scf:    3    -5649.1926    -5649.1922    -5649.1922  0.00056 -3.1380
   scf:    4    -5649.1926    -5649.1925    -5649.1925  0.00013 -3.1381
   scf:    5    -5649.1926    -5649.1925    -5649.1925  0.00007 -3.1383

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00006505
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1926

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.012893    0.001989   -0.004813
----------------------------------------
   Max    0.051236
   Res    0.013666    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.051236    constrained

Stress-tensor-Voigt (kbar):        0.01        0.01        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3941
Target enthalpy (eV/cell)    -5649.1926
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.422   0.749   0.164   0.527   0.195   0.708
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.367   0.758   0.220   0.566   0.196   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.986   0.439   0.546   0.455   0.711   0.452   0.476   0.246   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.432   0.549   0.471   0.687   0.493   0.463   0.250   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.520   0.492   0.559   0.738   0.589   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.394   0.580   0.379   0.705   0.268   0.557   0.268   0.609
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.497   0.699   0.623   0.486   0.254   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.370   0.589   0.316   0.610   0.389   0.575   0.342   0.533
              0.048   0.040   0.024   0.026   0.042
  11  3.806   0.303   0.602   0.134   0.695   0.509   0.726   0.266   0.454
              0.031   0.016   0.013   0.022   0.036
  12  3.772   0.281   0.614   0.277   0.684   0.353   0.629   0.252   0.554
              0.047   0.023   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.126   0.693   0.544   0.740   0.253   0.421
              0.028   0.014   0.015   0.025   0.044
  14  3.776   0.276   0.616   0.472   0.636   0.214   0.481   0.296   0.660
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.075   0.822   0.377   0.277   0.096   0.509   0.577   0.788
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.408   0.562   0.454   0.480   0.605   0.479   0.455   0.322
              0.030   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.608   0.444   0.249   0.629   0.512   0.630   0.297
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.299   0.611   0.329   0.344   0.606   0.594   0.560   0.311
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.363   0.374   0.658   0.570   0.538   0.293
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.601   0.469   0.265   0.634   0.492   0.618   0.306
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.373   0.590   0.271   0.427   0.592   0.608   0.506   0.334
              0.045   0.047   0.044   0.024   0.029
  22  3.938   0.407   0.568   0.454   0.502   0.556   0.478   0.419   0.373
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.409   0.413   0.432   0.532   0.487   0.463
              0.035   0.036   0.023   0.015   0.025
  24  3.799   0.309   0.603   0.390   0.380   0.532   0.547   0.514   0.394
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.295   0.603   0.430   0.409   0.558   0.518   0.500   0.382
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.435   0.467   0.466   0.514   0.453   0.446
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.373   0.590   0.280   0.497   0.519   0.598   0.437   0.409
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.108   0.211   0.171   0.743   0.638   0.681
              0.009   0.012   0.039   0.017   0.028
  31  3.380  -0.157   0.882   0.134   0.231   0.126   0.715   0.617   0.730
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.847   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.034   0.035   0.034
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.036
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.237   0.838   0.295   0.032   0.035   0.037
  43  1.244   0.847   0.287   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.297   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.029   0.037   0.035
  47  1.242   0.843   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.032
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.178   0.732   0.347   0.032   0.032   0.036
  53  1.177   0.730   0.347   0.032   0.035   0.032
  54  1.172   0.737   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.328   0.734   0.743   0.834   0.373   0.453   0.415   0.618
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.071   1.239   0.386   1.352   1.664   0.958   0.046   0.037   0.130
              0.086   0.033   0.029   0.049   0.062
  28  6.072   1.250   0.372   1.067   1.425   1.554   0.094   0.048   0.017
              0.051   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.977   1.365   1.707   0.116   0.039   0.003
              0.049   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   35.  Mean atomic displacement =    0.0044

                     ====================================
                        Begin CG opt. move =     86
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72982638   10.26885906    8.94453619   1       1  C
    0.62149173    8.87980275    9.07452558   1       2  C
   -0.41504027   11.10135455    8.86978369   1       3  C
   -0.65114622    8.26934013    9.17332118   1       4  C
   -1.70544726   10.48658855    8.80164901   1       5  C
   -1.80308638    9.08133267    9.01459786   1       6  C
   -2.87011122   11.23151855    8.49132418   3       7  N
   -4.10332485   10.95300988    9.11449887   1       8  C
   -3.39234437    8.27325098    8.94157298   4       9  S
   -4.44697327    9.61255868    9.44362392   1      10  C
   -5.04610138   11.97450955    9.38775921   1      11  C
   -6.29652070   11.66667778    9.96116052   1      12  C
   -5.68001650    9.31649595   10.05436125   1      13  C
   -6.61653471   10.34018232   10.30363981   1      14  C
   -2.81651826   12.34874028    7.55603569   1      15  C
   -0.76108536    6.79362900    9.39916691   1      16  C
   -0.22547011    5.87333097    8.47043588   1      17  C
   -1.36954211    6.27703438   10.57372434   1      18  C
   -0.29173705    4.48367563    8.68920361   1      19  C
   -1.42540182    4.89748154   10.80854344   1      20  C
   -0.89608497    3.97839264    9.86406094   1      21  C
   -0.21606840   12.57808231    8.96362455   1      22  C
   -0.90115019   13.33365232    9.94717295   1      23  C
    0.71943127   13.25959656    8.14384635   1      24  C
   -0.66978064   14.71084862   10.11165983   1      25  C
    0.95173527   14.63417477    8.29264696   1      26  C
    0.26149622   15.38193909    9.28281534   1      27  C
    0.64794123   17.11208107    9.37177487   4      28  S
   -1.06398517    2.26079492   10.27639291   4      29  S
   -0.42981060   17.71700825   10.69860583   1      30  C
   -0.37765482    1.40715188    8.83178212   1      31  C
    1.72568045   10.74598094    8.97339887   2      32  H
    1.52575822    8.25361337    9.16792913   2      33  H
   -4.80384521   13.02187864    9.14138498   2      34  H
   -7.02334263   12.47760976   10.14754337   2      35  H
   -5.91091523    8.26401515   10.30096157   2      36  H
   -7.59400569   10.09429485   10.75517215   2      37  H
   -1.96437588   12.19846668    6.85964186   2      38  H
   -2.68441714   13.34713221    8.03803763   2      39  H
   -3.75861765   12.35985409    6.96261344   2      40  H
    0.23557929    6.25391849    7.53954159   2      41  H
   -1.79578511    6.97538466   11.31727896   2      42  H
    0.12554431    3.80124309    7.92935577   2      43  H
   -1.89017973    4.51718503   11.73737583   2      44  H
   -1.61963612   12.82203400   10.61513800   2      45  H
    1.25991239   12.70496202    7.35408777   2      46  H
   -1.21452021   15.25403702   10.90319665   2      47  H
    1.67267916   15.14762392    7.62956672   2      48  H
   -1.50554968   17.56075335   10.46579672   2      49  H
   -0.17930278   17.26158093   11.68124545   2      50  H
   -0.23837527   18.80926402   10.75762005   2      51  H
    0.70757779    1.61023580    8.70035418   2      52  H
   -0.93008141    1.65658295    7.89946276   2      53  H
   -0.51116920    0.32461493    9.04125302   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    87
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      48:  158    1:   36   52:  180
           5       1:   47    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55205

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1932    -5649.1927    -5649.1927  0.00175 -3.1295
   scf:    2    -5649.1939    -5649.1927    -5649.1927  0.00237 -3.1517
   scf:    3    -5649.1931    -5649.1928    -5649.1928  0.00095 -3.1386
   scf:    4    -5649.1930    -5649.1929    -5649.1929  0.00027 -3.1344
   scf:    5    -5649.1930    -5649.1930    -5649.1930  0.00012 -3.1357
   scf:    6    -5649.1930    -5649.1930    -5649.1930  0.00011 -3.1361
   scf:    7    -5649.1930    -5649.1930    -5649.1930  0.00009 -3.1360

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008681
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1930

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.017324    0.001333   -0.009212
----------------------------------------
   Max    0.040466
   Res    0.014203    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.040466    constrained

Stress-tensor-Voigt (kbar):        0.00        0.00        0.01        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3846
Target enthalpy (eV/cell)    -5649.1930
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.421   0.748   0.165   0.528   0.195   0.707
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.295   0.607   0.367   0.757   0.220   0.566   0.196   0.668
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.711   0.452   0.477   0.246   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.493   0.463   0.250   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.520   0.492   0.559   0.738   0.589   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.394   0.580   0.380   0.705   0.268   0.557   0.268   0.609
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.496   0.699   0.623   0.486   0.254   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.370   0.589   0.316   0.610   0.390   0.575   0.342   0.532
              0.048   0.040   0.024   0.026   0.042
  11  3.806   0.303   0.603   0.133   0.695   0.508   0.727   0.266   0.454
              0.031   0.016   0.013   0.022   0.036
  12  3.772   0.281   0.614   0.276   0.684   0.354   0.629   0.252   0.553
              0.046   0.023   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.126   0.693   0.544   0.740   0.253   0.421
              0.028   0.014   0.016   0.025   0.044
  14  3.776   0.276   0.616   0.472   0.636   0.215   0.480   0.296   0.659
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.074   0.821   0.377   0.278   0.097   0.509   0.577   0.788
              0.017   0.028   0.034   0.031   0.046
  16  3.941   0.409   0.562   0.454   0.480   0.606   0.479   0.455   0.321
              0.030   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.608   0.443   0.250   0.629   0.513   0.629   0.297
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.299   0.611   0.329   0.344   0.606   0.594   0.560   0.310
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.289   0.606   0.363   0.373   0.658   0.570   0.538   0.294
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.601   0.469   0.266   0.633   0.493   0.617   0.307
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.373   0.591   0.271   0.427   0.591   0.608   0.506   0.335
              0.045   0.047   0.044   0.024   0.029
  22  3.938   0.407   0.569   0.453   0.502   0.556   0.478   0.419   0.373
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.408   0.413   0.433   0.532   0.487   0.463
              0.035   0.036   0.023   0.015   0.025
  24  3.799   0.310   0.603   0.390   0.381   0.531   0.547   0.513   0.394
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.295   0.603   0.429   0.408   0.558   0.518   0.501   0.382
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.434   0.468   0.466   0.515   0.452   0.446
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.374   0.589   0.280   0.497   0.519   0.597   0.437   0.409
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.108   0.210   0.171   0.743   0.639   0.681
              0.009   0.012   0.039   0.017   0.028
  31  3.380  -0.156   0.881   0.134   0.231   0.126   0.714   0.616   0.729
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.847   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.035   0.034
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.036
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.237   0.838   0.295   0.032   0.035   0.037
  43  1.245   0.847   0.287   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.296   0.029   0.037   0.035
  47  1.242   0.843   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.032
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.178   0.732   0.346   0.032   0.032   0.036
  53  1.176   0.730   0.347   0.032   0.035   0.032
  54  1.172   0.737   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.328   0.734   0.743   0.833   0.373   0.453   0.415   0.618
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.071   1.239   0.386   1.353   1.663   0.958   0.046   0.036   0.130
              0.086   0.033   0.029   0.049   0.062
  28  6.072   1.250   0.371   1.067   1.426   1.554   0.094   0.048   0.017
              0.051   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.977   1.364   1.707   0.116   0.039   0.003
              0.049   0.067   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     87
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72984259   10.26885344    8.94450062   1       1  C
    0.62150253    8.87977824    9.07447211   1       2  C
   -0.41501783   11.10136268    8.86978366   1       3  C
   -0.65114369    8.26932654    9.17333883   1       4  C
   -1.70543177   10.48660889    8.80169187   1       5  C
   -1.80307145    9.08134925    9.01465605   1       6  C
   -2.87010781   11.23152617    8.49133978   3       7  N
   -4.10332161   10.95300826    9.11452014   1       8  C
   -3.39231775    8.27325270    8.94169324   4       9  S
   -4.44696040    9.61258295    9.44366672   1      10  C
   -5.04613479   11.97449347    9.38776400   1      11  C
   -6.29657286   11.66665564    9.96111522   1      12  C
   -5.68003819    9.31650935   10.05436635   1      13  C
   -6.61657184   10.34018592   10.30359953   1      14  C
   -2.81650822   12.34876316    7.55607447   1      15  C
   -0.76110580    6.79360697    9.39918432   1      16  C
   -0.22548504    5.87334086    8.47044101   1      17  C
   -1.36951203    6.27702304   10.57372844   1      18  C
   -0.29175545    4.48366952    8.68920268   1      19  C
   -1.42537163    4.89747734   10.80857406   1      20  C
   -0.89606717    3.97838200    9.86406536   1      21  C
   -0.21602111   12.57810898    8.96363557   1      22  C
   -0.90111270   13.33365012    9.94717675   1      23  C
    0.71945744   13.25962340    8.14382313   1      24  C
   -0.66974757   14.71086271   10.11169318   1      25  C
    0.95175175   14.63421233    8.29265288   1      26  C
    0.26151598   15.38195328    9.28281484   1      27  C
    0.64789549   17.11208742    9.37174847   4      28  S
   -1.06403061    2.26076957   10.27637444   4      29  S
   -0.42983595   17.71700566   10.69860616   1      30  C
   -0.37767987    1.40714135    8.83177090   1      31  C
    1.72572693   10.74590653    8.97330391   2      32  H
    1.52578212    8.25359222    9.16782150   2      33  H
   -4.80390876   13.02188519    9.14135144   2      34  H
   -7.02341940   12.47756610   10.14744305   2      35  H
   -5.91092915    8.26402235   10.30093758   2      36  H
   -7.59405365   10.09426129   10.75509149   2      37  H
   -1.96437220   12.19852696    6.85967677   2      38  H
   -2.68444011   13.34714599    8.03808737   2      39  H
   -3.75860676   12.35984261    6.96265960   2      40  H
    0.23555320    6.25388739    7.53953504   2      41  H
   -1.79578443    6.97537317   11.31728651   2      42  H
    0.12554077    3.80122805    7.92935336   2      43  H
   -1.89010531    4.51719827   11.73741963   2      44  H
   -1.61961141   12.82202844   10.61514618   2      45  H
    1.25991563   12.70497993    7.35407184   2      46  H
   -1.21450436   15.25404131   10.90321806   2      47  H
    1.67269307   15.14762936    7.62953379   2      48  H
   -1.50557637   17.56075408   10.46582044   2      49  H
   -0.17929685   17.26156614   11.68122701   2      50  H
   -0.23839443   18.80926164   10.75762365   2      51  H
    0.70754652    1.61023480    8.70037556   2      52  H
   -0.93009992    1.65655874    7.89945323   2      53  H
   -0.51119333    0.32461849    9.04126433   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    88
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      48:  158    1:   36   52:  180
           5       1:   47    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55205

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1930    -5649.1930    -5649.1930  0.00014 -3.1345
   scf:    2    -5649.1930    -5649.1930    -5649.1930  0.00048 -3.1395
   scf:    3    -5649.1930    -5649.1930    -5649.1930  0.00003 -3.1357

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00003184
SCF cycle converged after    3 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1930

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.017655    0.000671   -0.008385
----------------------------------------
   Max    0.039554
   Res    0.013792    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.039554    constrained

Stress-tensor-Voigt (kbar):        0.01        0.00        0.01        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3920
Target enthalpy (eV/cell)    -5649.1930
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.421   0.748   0.165   0.528   0.195   0.707
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.295   0.607   0.367   0.757   0.220   0.566   0.196   0.668
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.711   0.452   0.477   0.246   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.493   0.463   0.250   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.520   0.492   0.559   0.738   0.589   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.394   0.580   0.380   0.705   0.268   0.557   0.268   0.609
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.496   0.699   0.623   0.486   0.254   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.370   0.589   0.316   0.610   0.390   0.575   0.342   0.532
              0.048   0.040   0.024   0.026   0.042
  11  3.806   0.303   0.603   0.133   0.695   0.508   0.727   0.266   0.454
              0.031   0.016   0.013   0.022   0.036
  12  3.772   0.281   0.614   0.276   0.684   0.354   0.629   0.252   0.553
              0.046   0.023   0.017   0.016   0.027
  13  3.807   0.300   0.603   0.126   0.693   0.544   0.740   0.253   0.421
              0.028   0.014   0.016   0.025   0.044
  14  3.776   0.276   0.616   0.472   0.636   0.215   0.480   0.296   0.659
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.074   0.821   0.377   0.278   0.097   0.509   0.577   0.788
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.409   0.562   0.454   0.480   0.606   0.479   0.455   0.321
              0.030   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.608   0.443   0.250   0.629   0.513   0.629   0.297
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.299   0.611   0.329   0.344   0.606   0.594   0.560   0.310
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.289   0.606   0.363   0.373   0.658   0.570   0.538   0.294
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.601   0.469   0.266   0.633   0.493   0.617   0.307
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.373   0.591   0.271   0.427   0.591   0.608   0.506   0.335
              0.045   0.047   0.044   0.024   0.029
  22  3.937   0.407   0.569   0.454   0.502   0.556   0.478   0.419   0.373
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.408   0.413   0.433   0.532   0.487   0.463
              0.035   0.036   0.023   0.015   0.025
  24  3.799   0.310   0.603   0.390   0.381   0.531   0.547   0.513   0.394
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.295   0.603   0.429   0.408   0.558   0.518   0.501   0.382
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.434   0.468   0.466   0.515   0.452   0.446
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.374   0.589   0.280   0.497   0.519   0.598   0.437   0.409
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.108   0.210   0.171   0.743   0.639   0.681
              0.009   0.012   0.039   0.017   0.028
  31  3.380  -0.156   0.881   0.134   0.231   0.126   0.714   0.616   0.730
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.847   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.035   0.034
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.036
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.237   0.838   0.295   0.032   0.035   0.037
  43  1.245   0.847   0.287   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.296   0.029   0.037   0.035
  47  1.242   0.843   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.177   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.032
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.178   0.732   0.346   0.032   0.032   0.036
  53  1.176   0.730   0.347   0.032   0.035   0.032
  54  1.172   0.737   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.328   0.734   0.743   0.833   0.373   0.453   0.415   0.618
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.071   1.239   0.386   1.353   1.663   0.958   0.046   0.036   0.130
              0.086   0.033   0.029   0.049   0.062
  28  6.072   1.250   0.371   1.067   1.426   1.554   0.094   0.048   0.017
              0.051   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.977   1.364   1.707   0.116   0.039   0.003
              0.049   0.067   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   36.  Mean atomic displacement =    0.0043

                     ====================================
                        Begin CG opt. move =     88
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72956276   10.26962451    8.94586452   1       1  C
    0.62083246    8.87992032    9.07639167   1       2  C
   -0.41641065   11.10091976    8.86984869   1       3  C
   -0.65206356    8.26950551    9.17251245   1       4  C
   -1.70615816   10.48606875    8.80007364   1       5  C
   -1.80384179    9.08053844    9.01220255   1       6  C
   -2.87054991   11.23169406    8.49053570   3       7  N
   -4.10328154   10.95222967    9.11387039   1       8  C
   -3.39284803    8.27330984    8.93693376   4       9  S
   -4.44694144    9.61208799    9.44129718   1      10  C
   -5.04511689   11.97448065    9.38810207   1      11  C
   -6.29463991   11.66639025    9.96318715   1      12  C
   -5.67947243    9.31621667   10.05469648   1      13  C
   -6.61514469   10.34036667   10.30481741   1      14  C
   -2.81619630   12.34820428    7.55432876   1      15  C
   -0.76054409    6.79446280    9.39919820   1      16  C
   -0.22498957    5.87345980    8.46989342   1      17  C
   -1.37010133    6.27819374   10.57271878   1      18  C
   -0.29138727    4.48339259    8.68952365   1      19  C
   -1.42746237    4.89806098   10.80782413   1      20  C
   -0.89650004    3.97876033    9.86332764   1      21  C
   -0.21858875   12.57728221    8.96356260   1      22  C
   -0.90278307   13.33288448    9.94642126   1      23  C
    0.71831815   13.25857239    8.14397670   1      24  C
   -0.67132105   14.71070953   10.11065091   1      25  C
    0.95059424   14.63371110    8.29319699   1      26  C
    0.26105097   15.38186380    9.28211661   1      27  C
    0.64986615   17.11136804    9.37235241   4      28  S
   -1.06239520    2.26165544   10.27747934   4      29  S
   -0.42886567   17.71744038   10.69885934   1      30  C
   -0.37642920    1.40737735    8.83184566   1      31  C
    1.72401516   10.74912868    8.97698845   2      32  H
    1.52551909    8.25423966    9.17235240   2      33  H
   -4.80079017   13.02243944    9.14278965   2      34  H
   -7.01992824   12.47932295   10.15126630   2      35  H
   -5.91088406    8.26381814   10.30235644   2      36  H
   -7.59167759   10.09605198   10.75838845   2      37  H
   -1.96431581   12.19632213    6.85885639   2      38  H
   -2.68359913   13.34631347    8.03583342   2      39  H
   -3.75902734   12.36009418    6.96103840   2      40  H
    0.23682977    6.25480759    7.54033923   2      41  H
   -1.79545867    6.97560848   11.31668011   2      42  H
    0.12600551    3.80156180    7.92952959   2      43  H
   -1.89333686    4.51666457   11.73536777   2      44  H
   -1.62056006   12.82241136   10.61467495   2      45  H
    1.25967008   12.70388975    7.35523536   2      46  H
   -1.21523475   15.25375898   10.90213321   2      47  H
    1.67245254   15.14685489    7.63082398   2      48  H
   -1.50436159   17.56051126   10.46477498   2      49  H
   -0.17968423   17.26185736   11.68182752   2      50  H
   -0.23759300   18.80941483   10.75768207   2      51  H
    0.70865716    1.61050033    8.69939738   2      52  H
   -0.92924783    1.65777546    7.90012695   2      53  H
   -0.50992087    0.32441584    9.04053371   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    89
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      48:  158    1:   36   52:  180
           5       1:   47    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55205

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1936    -5649.1945    -5649.1945  0.00179 -3.1264
   scf:    2    -5649.1941    -5649.1933    -5649.1933  0.00176 -3.1565
   scf:    3    -5649.1935    -5649.1939    -5649.1939  0.00066 -3.1409
   scf:    4    -5649.1935    -5649.1935    -5649.1935  0.00030 -3.1328
   scf:    5    -5649.1935    -5649.1935    -5649.1935  0.00008 -3.1346

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008107
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1935

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.017470    0.000883   -0.011080
----------------------------------------
   Max    0.040680
   Res    0.012580    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.040680    constrained

Stress-tensor-Voigt (kbar):        0.00        0.01        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.4009
Target enthalpy (eV/cell)    -5649.1935
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.420   0.749   0.167   0.529   0.195   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.368   0.758   0.220   0.566   0.196   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.711   0.452   0.477   0.247   0.493
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.492   0.464   0.251   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.520   0.492   0.559   0.737   0.589   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.394   0.580   0.379   0.705   0.267   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.496   0.699   0.623   0.486   0.254   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.370   0.589   0.316   0.610   0.390   0.576   0.342   0.532
              0.048   0.040   0.024   0.026   0.042
  11  3.806   0.303   0.603   0.134   0.695   0.508   0.726   0.266   0.454
              0.031   0.016   0.013   0.022   0.036
  12  3.772   0.282   0.613   0.275   0.683   0.356   0.629   0.252   0.551
              0.046   0.023   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.127   0.692   0.545   0.740   0.253   0.421
              0.028   0.014   0.016   0.025   0.044
  14  3.776   0.276   0.616   0.472   0.635   0.215   0.480   0.297   0.659
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.074   0.822   0.377   0.278   0.096   0.510   0.576   0.788
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.409   0.562   0.454   0.480   0.605   0.479   0.454   0.321
              0.030   0.050   0.041   0.024   0.031
  17  3.800   0.302   0.608   0.443   0.251   0.629   0.513   0.628   0.297
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.299   0.611   0.329   0.343   0.606   0.594   0.561   0.310
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.289   0.606   0.363   0.373   0.658   0.570   0.538   0.294
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.601   0.468   0.268   0.632   0.493   0.616   0.307
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.372   0.591   0.271   0.427   0.591   0.608   0.506   0.335
              0.045   0.047   0.044   0.024   0.029
  22  3.937   0.407   0.569   0.454   0.501   0.555   0.478   0.420   0.373
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.303   0.614   0.408   0.412   0.433   0.532   0.487   0.463
              0.035   0.036   0.023   0.015   0.025
  24  3.799   0.310   0.603   0.390   0.382   0.531   0.546   0.512   0.395
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.295   0.603   0.429   0.408   0.559   0.518   0.501   0.382
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.434   0.468   0.465   0.515   0.452   0.447
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.374   0.589   0.280   0.497   0.518   0.597   0.437   0.410
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.108   0.210   0.172   0.743   0.639   0.680
              0.009   0.011   0.039   0.016   0.028
  31  3.380  -0.156   0.881   0.134   0.232   0.127   0.714   0.616   0.729
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.847   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.037
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.238   0.838   0.295   0.032   0.036   0.037
  43  1.245   0.847   0.287   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.231   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.029   0.037   0.035
  47  1.243   0.843   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.031
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.178   0.732   0.346   0.032   0.032   0.036
  53  1.176   0.730   0.347   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.328   0.734   0.743   0.833   0.374   0.453   0.415   0.618
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.071   1.239   0.386   1.354   1.663   0.959   0.046   0.036   0.129
              0.086   0.033   0.029   0.049   0.062
  28  6.072   1.250   0.371   1.067   1.426   1.554   0.094   0.048   0.017
              0.051   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.978   1.364   1.707   0.116   0.039   0.003
              0.049   0.067   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     89
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72911504   10.27085822    8.94804676   1       1  C
    0.61976035    8.88014765    9.07946297   1       2  C
   -0.41863916   11.10021109    8.86995275   1       3  C
   -0.65353534    8.26979186    9.17119025   1       4  C
   -1.70732038   10.48520453    8.79748447   1       5  C
   -1.80507433    9.07924113    9.00827696   1       6  C
   -2.87125727   11.23196269    8.48924917   3       7  N
   -4.10321744   10.95098394    9.11283079   1       8  C
   -3.39369648    8.27340128    8.92931861   4       9  S
   -4.44691109    9.61129604    9.43750591   1      10  C
   -5.04348825   11.97446014    9.38864299   1      11  C
   -6.29154720   11.66596563    9.96650225   1      12  C
   -5.67856721    9.31574838   10.05522468   1      13  C
   -6.61286123   10.34065588   10.30676601   1      14  C
   -2.81569723   12.34731007    7.55153561   1      15  C
   -0.75964536    6.79583212    9.39922039   1      16  C
   -0.22419683    5.87365010    8.46901729   1      17  C
   -1.37104419    6.28006687   10.57110332   1      18  C
   -0.29079819    4.48294949    8.69003721   1      19  C
   -1.43080755    4.89899480   10.80662424   1      20  C
   -0.89719263    3.97936566    9.86214729   1      21  C
   -0.22269697   12.57595939    8.96344585   1      22  C
   -0.90545567   13.33165946    9.94521247   1      23  C
    0.71649528   13.25689077    8.14422241   1      24  C
   -0.67383863   14.71046445   10.10898327   1      25  C
    0.94874221   14.63290911    8.29406757   1      26  C
    0.26030695   15.38172063    9.28099943   1      27  C
    0.65301920   17.11021702    9.37331870   4      28  S
   -1.05977855    2.26307283   10.27924719   4      29  S
   -0.42731323   17.71813594   10.69926442   1      30  C
   -0.37442813    1.40775495    8.83196529   1      31  C
    1.72127632   10.75428413    8.98288372   2      32  H
    1.52509825    8.25527556    9.17960183   2      33  H
   -4.79580043   13.02332626    9.14509079   2      34  H
   -7.01434239   12.48213392   10.15738350   2      35  H
   -5.91081193    8.26349141   10.30462660   2      36  H
   -7.58787589   10.09891708   10.76366358   2      37  H
   -1.96422558   12.19279440    6.85754378   2      38  H
   -2.68225358   13.34498145    8.03222709   2      39  H
   -3.75970028   12.36049668    6.95844448   2      40  H
    0.23887229    6.25627990    7.54162594   2      41  H
   -1.79493747    6.97598499   11.31570987   2      42  H
    0.12674911    3.80209580    7.92981155   2      43  H
   -1.89850734    4.51581064   11.73208478   2      44  H
   -1.62207791   12.82302404   10.61392099   2      45  H
    1.25927719   12.70214547    7.35709699   2      46  H
   -1.21640339   15.25330727   10.90039745   2      47  H
    1.67206769   15.14561572    7.63288828   2      48  H
   -1.50241795   17.56012275   10.46310223   2      49  H
   -0.18030403   17.26232332   11.68278832   2      50  H
   -0.23631071   18.80965995   10.75777553   2      51  H
    0.71043418    1.61092519    8.69783229   2      52  H
   -0.92788450    1.65972220    7.90120490   2      53  H
   -0.50788493    0.32409160    9.03936472   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    90
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      48:  158    1:   36   52:  180
           5       1:   47    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55143

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1927    -5649.1938    -5649.1938  0.00720 -3.1194
   scf:    2    -5649.1938    -5649.1919    -5649.1919  0.00270 -3.1691
   scf:    3    -5649.1928    -5649.1926    -5649.1926  0.00170 -3.1514
   scf:    4    -5649.1925    -5649.1922    -5649.1922  0.00056 -3.1302
   scf:    5    -5649.1925    -5649.1923    -5649.1923  0.00013 -3.1329
   scf:    6    -5649.1925    -5649.1923    -5649.1923  0.00012 -3.1329
   scf:    7    -5649.1925    -5649.1924    -5649.1924  0.00004 -3.1324

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00004404
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1925

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.009020    0.002718   -0.004527
----------------------------------------
   Max    0.116071
   Res    0.038441    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.116071    constrained

Stress-tensor-Voigt (kbar):        0.00        0.01        0.00        0.00       -0.00        0.01
(Free)E + p*V (eV/cell)    -5649.3915
Target enthalpy (eV/cell)    -5649.1925
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.419   0.749   0.168   0.530   0.194   0.705
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.369   0.758   0.220   0.565   0.196   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.710   0.452   0.477   0.247   0.493
              0.049   0.030   0.007   0.034   0.047
   4  3.988   0.430   0.549   0.471   0.686   0.492   0.464   0.251   0.467
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.520   0.492   0.559   0.737   0.590   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.394   0.580   0.379   0.704   0.267   0.558   0.269   0.611
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.496   0.698   0.623   0.487   0.254   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.370   0.589   0.316   0.609   0.390   0.576   0.343   0.531
              0.048   0.040   0.024   0.026   0.042
  11  3.806   0.304   0.602   0.134   0.695   0.508   0.725   0.266   0.454
              0.031   0.016   0.013   0.021   0.036
  12  3.772   0.282   0.613   0.274   0.683   0.359   0.631   0.253   0.549
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.301   0.603   0.127   0.692   0.545   0.739   0.254   0.420
              0.027   0.014   0.016   0.025   0.044
  14  3.777   0.275   0.616   0.473   0.633   0.216   0.480   0.299   0.658
              0.034   0.031   0.008   0.013   0.041
  15  3.529  -0.075   0.822   0.377   0.279   0.096   0.510   0.576   0.788
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.409   0.562   0.455   0.480   0.605   0.479   0.455   0.321
              0.030   0.050   0.041   0.024   0.031
  17  3.800   0.302   0.608   0.442   0.252   0.629   0.513   0.627   0.297
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.298   0.612   0.330   0.342   0.607   0.594   0.562   0.310
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.289   0.606   0.363   0.373   0.657   0.569   0.539   0.294
              0.029   0.043   0.024   0.013   0.015
  20  3.810   0.303   0.601   0.468   0.270   0.632   0.493   0.614   0.307
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.372   0.591   0.271   0.427   0.590   0.608   0.506   0.336
              0.045   0.047   0.044   0.024   0.029
  22  3.937   0.406   0.569   0.454   0.501   0.555   0.478   0.420   0.374
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.302   0.615   0.408   0.411   0.433   0.532   0.489   0.463
              0.035   0.036   0.023   0.015   0.025
  24  3.799   0.311   0.603   0.390   0.383   0.531   0.546   0.511   0.395
              0.036   0.036   0.020   0.012   0.027
  25  3.821   0.295   0.603   0.429   0.408   0.559   0.518   0.501   0.381
              0.034   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.434   0.469   0.464   0.515   0.452   0.448
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.373   0.590   0.280   0.497   0.518   0.597   0.437   0.410
              0.043   0.043   0.039   0.022   0.043
  30  3.379  -0.157   0.882   0.108   0.210   0.173   0.743   0.638   0.679
              0.009   0.011   0.039   0.016   0.028
  31  3.380  -0.155   0.881   0.134   0.233   0.127   0.714   0.614   0.729
              0.008   0.014   0.031   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.241   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.351   0.023   0.025   0.041
  39  1.183   0.729   0.358   0.029   0.030   0.037
  40  1.177   0.751   0.339   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.238   0.838   0.295   0.032   0.036   0.037
  43  1.245   0.847   0.288   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.231   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.029   0.037   0.035
  47  1.243   0.843   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.031
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.178   0.732   0.346   0.032   0.032   0.036
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.328   0.734   0.743   0.833   0.374   0.453   0.415   0.618
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.387   1.356   1.662   0.959   0.045   0.036   0.129
              0.085   0.033   0.029   0.050   0.062
  28  6.072   1.251   0.371   1.068   1.427   1.553   0.094   0.048   0.017
              0.051   0.054   0.045   0.035   0.060
  29  6.074   1.251   0.371   0.978   1.363   1.708   0.116   0.039   0.003
              0.049   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     90
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72954942   10.26966128    8.94592955   1       1  C
    0.62080051    8.87992710    9.07648320   1       2  C
   -0.41647707   11.10089864    8.86985179   1       3  C
   -0.65210742    8.26951404    9.17247305   1       4  C
   -1.70619280   10.48604299    8.79999648   1       5  C
   -1.80387852    9.08049978    9.01208556   1       6  C
   -2.87057099   11.23170207    8.49049736   3       7  N
   -4.10327963   10.95219255    9.11383941   1       8  C
   -3.39287332    8.27331257    8.93670681   4       9  S
   -4.44694053    9.61206438    9.44118419   1      10  C
   -5.04506835   11.97448004    9.38811819   1      11  C
   -6.29454774   11.66637759    9.96328595   1      12  C
   -5.67944545    9.31620271   10.05471222   1      13  C
   -6.61507663   10.34037529   10.30487548   1      14  C
   -2.81618142   12.34817763    7.55424552   1      15  C
   -0.76051731    6.79450361    9.39919886   1      16  C
   -0.22496595    5.87346547    8.46986731   1      17  C
   -1.37012943    6.27824957   10.57267063   1      18  C
   -0.29136971    4.48337938    8.68953896   1      19  C
   -1.42756206    4.89808881   10.80778837   1      20  C
   -0.89652068    3.97877837    9.86329246   1      21  C
   -0.21871118   12.57724279    8.96355912   1      22  C
   -0.90286272   13.33284797    9.94638523   1      23  C
    0.71826382   13.25852228    8.14398402   1      24  C
   -0.67139608   14.71070223   10.11060121   1      25  C
    0.95053904   14.63368719    8.29322293   1      26  C
    0.26102879   15.38185953    9.28208331   1      27  C
    0.64996011   17.11133373    9.37238120   4      28  S
   -1.06231722    2.26169768   10.27753203   4      29  S
   -0.42881941   17.71746111   10.69887141   1      30  C
   -0.37636956    1.40738860    8.83184923   1      31  C
    1.72393353   10.74928233    8.97716414   2      32  H
    1.52550655    8.25427053    9.17256845   2      33  H
   -4.80064147   13.02246587    9.14285823   2      34  H
   -7.01976177   12.47940673   10.15144861   2      35  H
   -5.91088191    8.26380840   10.30242409   2      36  H
   -7.59156429   10.09613737   10.75854566   2      37  H
   -1.96431312   12.19621700    6.85881727   2      38  H
   -2.68355903   13.34627377    8.03572594   2      39  H
   -3.75904740   12.36010617    6.96096110   2      40  H
    0.23689064    6.25485147    7.54037758   2      41  H
   -1.79544314    6.97561970   11.31665120   2      42  H
    0.12602767    3.80157772    7.92953799   2      43  H
   -1.89349095    4.51663912   11.73526993   2      44  H
   -1.62060530   12.82242962   10.61465248   2      45  H
    1.25965837   12.70383777    7.35529084   2      46  H
   -1.21526958   15.25374552   10.90208148   2      47  H
    1.67244107   15.14681796    7.63088550   2      48  H
   -1.50430367   17.56049968   10.46472512   2      49  H
   -0.17970270   17.26187125   11.68185615   2      50  H
   -0.23755478   18.80942214   10.75768485   2      51  H
    0.70871012    1.61051300    8.69935074   2      52  H
   -0.92920720    1.65783348    7.90015908   2      53  H
   -0.50986020    0.32440617    9.04049887   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    91
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      48:  158    1:   36   52:  180
           5       1:   47    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55204

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1937    -5649.1914    -5649.1914  0.00904 -3.1458
   scf:    2    -5649.1947    -5649.1930    -5649.1930  0.00254 -3.1019
   scf:    3    -5649.1938    -5649.1928    -5649.1928  0.00200 -3.1168
   scf:    4    -5649.1935    -5649.1932    -5649.1932  0.00052 -3.1364
   scf:    5    -5649.1935    -5649.1933    -5649.1933  0.00014 -3.1336
   scf:    6    -5649.1935    -5649.1933    -5649.1933  0.00012 -3.1335
   scf:    7    -5649.1935    -5649.1934    -5649.1934  0.00005 -3.1345

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005482
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1935

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.016231    0.000772   -0.011059
----------------------------------------
   Max    0.042918
   Res    0.013142    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.042918    constrained

Stress-tensor-Voigt (kbar):        0.00        0.01        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3897
Target enthalpy (eV/cell)    -5649.1935
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.420   0.749   0.167   0.529   0.195   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.368   0.758   0.220   0.566   0.196   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.711   0.452   0.477   0.247   0.493
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.492   0.464   0.251   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.520   0.492   0.559   0.737   0.589   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.394   0.580   0.379   0.705   0.267   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.496   0.699   0.623   0.486   0.254   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.370   0.589   0.316   0.610   0.390   0.576   0.342   0.532
              0.048   0.040   0.024   0.026   0.042
  11  3.806   0.303   0.603   0.134   0.695   0.508   0.726   0.266   0.454
              0.031   0.016   0.013   0.022   0.036
  12  3.772   0.282   0.613   0.275   0.683   0.356   0.630   0.252   0.551
              0.046   0.023   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.127   0.692   0.545   0.740   0.253   0.421
              0.028   0.014   0.016   0.025   0.044
  14  3.777   0.276   0.616   0.472   0.635   0.215   0.480   0.297   0.659
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.074   0.822   0.377   0.278   0.096   0.510   0.576   0.788
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.409   0.562   0.454   0.480   0.605   0.479   0.455   0.321
              0.030   0.050   0.041   0.024   0.031
  17  3.800   0.302   0.608   0.443   0.251   0.629   0.513   0.628   0.297
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.299   0.611   0.329   0.343   0.606   0.594   0.561   0.310
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.289   0.606   0.363   0.373   0.658   0.570   0.538   0.294
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.601   0.468   0.268   0.632   0.493   0.615   0.307
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.372   0.591   0.271   0.427   0.591   0.608   0.506   0.335
              0.045   0.047   0.044   0.024   0.029
  22  3.937   0.407   0.569   0.454   0.501   0.555   0.478   0.420   0.373
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.303   0.614   0.408   0.412   0.433   0.532   0.487   0.463
              0.035   0.036   0.023   0.015   0.025
  24  3.799   0.310   0.603   0.390   0.382   0.531   0.546   0.512   0.395
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.295   0.603   0.429   0.408   0.559   0.518   0.501   0.382
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.434   0.468   0.465   0.515   0.452   0.447
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.374   0.589   0.280   0.497   0.518   0.597   0.437   0.410
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.108   0.210   0.172   0.743   0.639   0.680
              0.009   0.011   0.039   0.016   0.028
  31  3.380  -0.156   0.881   0.134   0.232   0.127   0.714   0.616   0.729
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.847   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.037
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.238   0.838   0.295   0.032   0.036   0.037
  43  1.245   0.847   0.287   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.231   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.029   0.037   0.035
  47  1.243   0.843   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.031
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.178   0.732   0.346   0.032   0.032   0.036
  53  1.176   0.730   0.347   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.328   0.734   0.743   0.833   0.374   0.453   0.415   0.618
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.071   1.239   0.386   1.354   1.663   0.959   0.046   0.036   0.129
              0.086   0.033   0.029   0.049   0.062
  28  6.072   1.250   0.371   1.067   1.426   1.553   0.094   0.048   0.017
              0.051   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.978   1.364   1.707   0.116   0.039   0.003
              0.049   0.067   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   37.  Mean atomic displacement =    0.0045

                     ====================================
                        Begin CG opt. move =     91
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72865051   10.27018339    8.94748781   1       1  C
    0.62051305    8.88037144    9.07799172   1       2  C
   -0.41788554   11.10002179    8.86990342   1       3  C
   -0.65300058    8.26933256    9.17166844   1       4  C
   -1.70727597   10.48549673    8.79856626   1       5  C
   -1.80492818    9.08031883    9.00936657   1       6  C
   -2.87098868   11.23197883    8.48933197   3       7  N
   -4.10307165   10.95164380    9.11289360   1       8  C
   -3.39309086    8.27311684    8.93200794   4       9  S
   -4.44721626    9.61127968    9.43888100   1      10  C
   -5.04405165   11.97400685    9.38915431   1      11  C
   -6.29304446   11.66677159    9.96533220   1      12  C
   -5.67873330    9.31599701   10.05518990   1      13  C
   -6.61354023   10.34053305   10.30599275   1      14  C
   -2.81624525   12.34775502    7.55238014   1      15  C
   -0.76012720    6.79400628    9.39881588   1      16  C
   -0.22517577    5.87422914    8.47056272   1      17  C
   -1.37012295    6.27844159   10.57116950   1      18  C
   -0.29107975    4.48403756    8.68918065   1      19  C
   -1.42985834    4.89946648   10.80620693   1      20  C
   -0.89734044    3.97948092    9.86342690   1      21  C
   -0.22045505   12.57709079    8.96265075   1      22  C
   -0.90469831   13.33297497    9.94527093   1      23  C
    0.71631926   13.25814520    8.14413429   1      24  C
   -0.67259213   14.71047909   10.10917240   1      25  C
    0.94956580   14.63297875    8.29349438   1      26  C
    0.25971618   15.38218375    9.28195741   1      27  C
    0.65182836   17.11028776    9.37282032   4      28  S
   -1.06065252    2.26182340   10.27848393   4      29  S
   -0.42794964   17.71758803   10.69907812   1      30  C
   -0.37505564    1.40741943    8.83191732   1      31  C
    1.72265929   10.75253948    8.98073379   2      32  H
    1.52563292    8.25476391    9.17732887   2      33  H
   -4.79725053   13.02311403    9.14462314   2      34  H
   -7.01548238   12.48039001   10.15503551   2      35  H
   -5.91122849    8.26395180   10.30416953   2      36  H
   -7.58899473   10.09817952   10.76207723   2      37  H
   -1.96368084   12.19423282    6.85815146   2      38  H
   -2.68268985   13.34551329    8.03328449   2      39  H
   -3.75891304   12.36003454    6.95979273   2      40  H
    0.23862868    6.25542917    7.54120019   2      41  H
   -1.79513123    6.97622699   11.31604896   2      42  H
    0.12698492    3.80135641    7.92971268   2      43  H
   -1.89710842    4.51625607   11.73312144   2      44  H
   -1.62217007   12.82255297   10.61454859   2      45  H
    1.25936024   12.70221579    7.35681393   2      46  H
   -1.21643882   15.25357694   10.90114237   2      47  H
    1.67258538   15.14535680    7.63208258   2      48  H
   -1.50281994   17.56014121   10.46362033   2      49  H
   -0.18018694   17.26189268   11.68226392   2      50  H
   -0.23663626   18.80992346   10.75795524   2      51  H
    0.70968215    1.61105069    8.69835927   2      52  H
   -0.92831791    1.65929709    7.90107537   2      53  H
   -0.50825374    0.32448812    9.03949531   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    92
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      48:  158    1:   36   52:  180
           5       1:   47    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55162

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1940    -5649.2030    -5649.2030  0.00721 -3.1240
   scf:    2    -5649.1946    -5649.1935    -5649.1935  0.00244 -3.1527
   scf:    3    -5649.1941    -5649.1955    -5649.1955  0.00148 -3.1435
   scf:    4    -5649.1939    -5649.1938    -5649.1938  0.00021 -3.1295
   scf:    5    -5649.1938    -5649.1937    -5649.1937  0.00009 -3.1315

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008557
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1938

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.010375    0.007876   -0.007045
----------------------------------------
   Max    0.042811
   Res    0.012713    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.042811    constrained

Stress-tensor-Voigt (kbar):        0.00        0.01        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3369
Target enthalpy (eV/cell)    -5649.1938
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.419   0.749   0.168   0.529   0.195   0.705
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.368   0.758   0.221   0.565   0.196   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.452   0.477   0.247   0.493
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.492   0.463   0.250   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.520   0.492   0.559   0.737   0.589   0.409   0.244   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.394   0.580   0.379   0.704   0.267   0.558   0.269   0.610
              0.050   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.496   0.699   0.623   0.486   0.254   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.370   0.589   0.316   0.609   0.390   0.575   0.343   0.531
              0.048   0.040   0.024   0.026   0.042
  11  3.806   0.304   0.602   0.135   0.695   0.508   0.725   0.266   0.454
              0.031   0.016   0.013   0.022   0.036
  12  3.772   0.281   0.614   0.274   0.683   0.357   0.631   0.253   0.550
              0.046   0.024   0.017   0.016   0.027
  13  3.807   0.300   0.603   0.127   0.692   0.545   0.739   0.254   0.420
              0.028   0.014   0.016   0.025   0.044
  14  3.776   0.276   0.616   0.472   0.634   0.216   0.480   0.298   0.658
              0.034   0.031   0.008   0.013   0.041
  15  3.529  -0.075   0.822   0.377   0.279   0.095   0.510   0.576   0.789
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.408   0.562   0.454   0.480   0.604   0.479   0.455   0.322
              0.030   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.608   0.443   0.251   0.628   0.513   0.628   0.298
              0.036   0.037   0.025   0.011   0.022
  18  3.787   0.299   0.611   0.330   0.343   0.606   0.594   0.561   0.310
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.290   0.606   0.363   0.374   0.658   0.570   0.538   0.294
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.601   0.468   0.269   0.632   0.493   0.614   0.308
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.373   0.591   0.271   0.427   0.591   0.608   0.505   0.335
              0.045   0.047   0.044   0.024   0.029
  22  3.937   0.407   0.569   0.453   0.501   0.555   0.478   0.420   0.373
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.409   0.412   0.433   0.532   0.488   0.463
              0.035   0.036   0.023   0.015   0.025
  24  3.800   0.310   0.603   0.390   0.383   0.530   0.547   0.511   0.396
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.295   0.603   0.429   0.408   0.559   0.518   0.501   0.382
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.435   0.469   0.464   0.515   0.452   0.448
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.373   0.590   0.280   0.497   0.518   0.598   0.437   0.410
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.108   0.210   0.173   0.743   0.639   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.156   0.881   0.133   0.233   0.127   0.715   0.615   0.729
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.729   0.358   0.029   0.030   0.037
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.237   0.838   0.294   0.032   0.035   0.037
  43  1.245   0.847   0.287   0.036   0.037   0.037
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.296   0.029   0.037   0.035
  47  1.242   0.843   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.031
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.178   0.732   0.346   0.032   0.032   0.036
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.622   0.327   0.735   0.743   0.833   0.374   0.453   0.416   0.618
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.071   1.239   0.386   1.355   1.663   0.959   0.046   0.036   0.129
              0.085   0.033   0.029   0.050   0.062
  28  6.072   1.251   0.371   1.067   1.426   1.553   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.074   1.251   0.371   0.978   1.364   1.708   0.116   0.039   0.003
              0.049   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     92
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72879426   10.27009990    8.94723863   1       1  C
    0.62055902    8.88030038    9.07775049   1       2  C
   -0.41766031   11.10016201    8.86989517   1       3  C
   -0.65285776    8.26936158    9.17179711   1       4  C
   -1.70710276   10.48558408    8.79879496   1       5  C
   -1.80476032    9.08034776    9.00980137   1       6  C
   -2.87092189   11.23193458    8.48951833   3       7  N
   -4.10310491   10.95173155    9.11304485   1       8  C
   -3.39305607    8.27314814    8.93275934   4       9  S
   -4.44717217    9.61140516    9.43924930   1      10  C
   -5.04421423   11.97408252    9.38898862   1      11  C
   -6.29328485   11.66670859    9.96500498   1      12  C
   -5.67884718    9.31602990   10.05511351   1      13  C
   -6.61378592   10.34050782   10.30581408   1      14  C
   -2.81623504   12.34782260    7.55267843   1      15  C
   -0.76018958    6.79408580    9.39887712   1      16  C
   -0.22514222    5.87410702    8.47045151   1      17  C
   -1.37012398    6.27841088   10.57140955   1      18  C
   -0.29112612    4.48393231    8.68923795   1      19  C
   -1.42949115    4.89924618   10.80645982   1      20  C
   -0.89720935    3.97936858    9.86340540   1      21  C
   -0.22017619   12.57711510    8.96279601   1      22  C
   -0.90440478   13.33295466    9.94544912   1      23  C
    0.71663022   13.25820550    8.14411026   1      24  C
   -0.67240087   14.71051477   10.10940088   1      25  C
    0.94972143   14.63309204    8.29345098   1      26  C
    0.25992608   15.38213190    9.28197754   1      27  C
    0.65152960   17.11045502    9.37275010   4      28  S
   -1.06091873    2.26180330   10.27833171   4      29  S
   -0.42808873   17.71756774   10.69904506   1      30  C
   -0.37526575    1.40741450    8.83190643   1      31  C
    1.72286305   10.75201862    8.98016297   2      32  H
    1.52561271    8.25468501    9.17656763   2      33  H
   -4.79779278   13.02301038    9.14434092   2      34  H
   -7.01616670   12.48023277   10.15446193   2      35  H
   -5.91117307    8.26392887   10.30389042   2      36  H
   -7.58940563   10.09785296   10.76151250   2      37  H
   -1.96378195   12.19455011    6.85825793   2      38  H
   -2.68282884   13.34563490    8.03367490   2      39  H
   -3.75893452   12.36004600    6.95997957   2      40  H
    0.23835075    6.25533679    7.54106864   2      41  H
   -1.79518111    6.97612988   11.31614527   2      42  H
    0.12683184    3.80139180    7.92968475   2      43  H
   -1.89652995    4.51631732   11.73346501   2      44  H
   -1.62191984   12.82253325   10.61456520   2      45  H
    1.25940792   12.70247516    7.35657037   2      46  H
   -1.21625185   15.25360389   10.90129254   2      47  H
    1.67256230   15.14559046    7.63189116   2      48  H
   -1.50305720   17.56019853   10.46379700   2      49  H
   -0.18010951   17.26188926   11.68219872   2      50  H
   -0.23678314   18.80984329   10.75791200   2      51  H
    0.70952671    1.61096471    8.69851782   2      52  H
   -0.92846012    1.65906304    7.90092884   2      53  H
   -0.50851063    0.32447502    9.03965579   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    93
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      48:  158    1:   36   52:  180
           5       1:   47    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55169

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1939    -5649.1924    -5649.1924  0.00023 -3.1321
   scf:    2    -5649.1939    -5649.1938    -5649.1938  0.00053 -3.1313
   scf:    3    -5649.1939    -5649.1930    -5649.1930  0.00016 -3.1318
   scf:    4    -5649.1939    -5649.1938    -5649.1938  0.00004 -3.1316

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00004091
SCF cycle converged after    4 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1939

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.010717    0.005432   -0.007464
----------------------------------------
   Max    0.033440
   Res    0.010471    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.033440    constrained

Stress-tensor-Voigt (kbar):        0.00        0.01        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3504
Target enthalpy (eV/cell)    -5649.1939
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.419   0.749   0.168   0.529   0.195   0.705
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.368   0.758   0.221   0.565   0.196   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.452   0.477   0.247   0.493
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.492   0.463   0.251   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.520   0.492   0.559   0.737   0.589   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.394   0.580   0.379   0.704   0.267   0.558   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.496   0.699   0.623   0.486   0.254   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.370   0.589   0.316   0.609   0.390   0.575   0.343   0.531
              0.048   0.040   0.024   0.026   0.042
  11  3.806   0.304   0.602   0.134   0.695   0.508   0.725   0.266   0.454
              0.031   0.016   0.013   0.022   0.036
  12  3.772   0.281   0.614   0.274   0.683   0.357   0.631   0.253   0.550
              0.046   0.024   0.017   0.016   0.027
  13  3.807   0.300   0.603   0.127   0.692   0.545   0.739   0.254   0.421
              0.028   0.014   0.016   0.025   0.044
  14  3.776   0.276   0.616   0.472   0.634   0.216   0.480   0.298   0.658
              0.034   0.031   0.008   0.013   0.041
  15  3.529  -0.075   0.822   0.377   0.279   0.096   0.510   0.576   0.788
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.408   0.562   0.454   0.480   0.605   0.479   0.455   0.322
              0.030   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.608   0.443   0.251   0.628   0.513   0.628   0.298
              0.036   0.037   0.025   0.011   0.022
  18  3.787   0.299   0.611   0.329   0.343   0.606   0.594   0.561   0.310
              0.032   0.044   0.025   0.015   0.017
  19  3.815   0.290   0.606   0.363   0.374   0.658   0.570   0.538   0.294
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.302   0.601   0.468   0.269   0.632   0.493   0.615   0.308
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.373   0.591   0.271   0.427   0.591   0.608   0.505   0.335
              0.045   0.047   0.044   0.024   0.029
  22  3.937   0.407   0.569   0.453   0.501   0.555   0.478   0.420   0.373
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.408   0.412   0.433   0.532   0.488   0.463
              0.035   0.036   0.023   0.015   0.025
  24  3.800   0.310   0.603   0.390   0.383   0.530   0.547   0.512   0.395
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.295   0.603   0.429   0.408   0.559   0.518   0.501   0.382
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.435   0.469   0.464   0.515   0.452   0.447
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.373   0.590   0.280   0.497   0.518   0.598   0.437   0.410
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.108   0.210   0.173   0.743   0.639   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.156   0.881   0.133   0.232   0.127   0.715   0.615   0.729
              0.008   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.037
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.237   0.838   0.294   0.032   0.035   0.037
  43  1.245   0.847   0.287   0.036   0.037   0.037
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.231   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.296   0.029   0.037   0.035
  47  1.242   0.843   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.031
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.178   0.732   0.346   0.032   0.032   0.036
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.622   0.327   0.735   0.743   0.833   0.374   0.453   0.415   0.618
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.071   1.239   0.386   1.355   1.663   0.959   0.046   0.036   0.129
              0.085   0.033   0.029   0.050   0.062
  28  6.072   1.251   0.371   1.067   1.426   1.553   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.074   1.251   0.371   0.978   1.364   1.708   0.116   0.039   0.003
              0.049   0.067   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   38.  Mean atomic displacement =    0.0038

                     ====================================
                        Begin CG opt. move =     93
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72820622   10.27055109    8.94881450   1       1  C
    0.62063675    8.88038133    9.07863627   1       2  C
   -0.41858952   11.10018450    8.86974990   1       3  C
   -0.65265717    8.26933056    9.17116355   1       4  C
   -1.70824123   10.48566627    8.79774243   1       5  C
   -1.80531465    9.08012005    9.00761636   1       6  C
   -2.87119710   11.23186222    8.48821982   3       7  N
   -4.10314581   10.95156069    9.11188042   1       8  C
   -3.39354264    8.27258544    8.92927416   4       9  S
   -4.44783216    9.61055021    9.43787243   1      10  C
   -5.04271332   11.97477368    9.39022117   1      11  C
   -6.29156368   11.66707121    9.96618460   1      12  C
   -5.67803868    9.31571592   10.05534327   1      13  C
   -6.61246271   10.34112522   10.30687317   1      14  C
   -2.81626296   12.34726708    7.55142639   1      15  C
   -0.76069669    6.79429738    9.39835638   1      16  C
   -0.22464488    5.87413313    8.46998526   1      17  C
   -1.37062256    6.27880038   10.57148216   1      18  C
   -0.29147272    4.48459005    8.68919407   1      19  C
   -1.43163629    4.89899179   10.80518733   1      20  C
   -0.89768190    3.98027252    9.86311786   1      21  C
   -0.22140133   12.57704447    8.96190885   1      22  C
   -0.90627754   13.33355111    9.94432021   1      23  C
    0.71521871   13.25854377    8.14327676   1      24  C
   -0.67373764   14.71087954   10.10890939   1      25  C
    0.94886529   14.63276369    8.29368142   1      26  C
    0.25880182   15.38208676    9.28153593   1      27  C
    0.65245008   17.10969409    9.37344761   4      28  S
   -1.05950906    2.26114389   10.27866198   4      29  S
   -0.42708402   17.71756079   10.69879482   1      30  C
   -0.37427555    1.40781739    8.83211527   1      31  C
    1.72163571   10.75387770    8.98276911   2      32  H
    1.52569140    8.25521992    9.18041495   2      33  H
   -4.79531674   13.02217613    9.14652460   2      34  H
   -7.01283536   12.48074115   10.15723284   2      35  H
   -5.91176413    8.26463218   10.30552026   2      36  H
   -7.58747243   10.09943397   10.76467449   2      37  H
   -1.96272954   12.19337034    6.85772934   2      38  H
   -2.68210759   13.34552940    8.03167265   2      39  H
   -3.75847678   12.35955503    6.95923076   2      40  H
    0.23989408    6.25524188    7.54227524   2      41  H
   -1.79473731    6.97668050   11.31499366   2      42  H
    0.12807095    3.80099841    7.93013250   2      43  H
   -1.89957389    4.51684839   11.73115038   2      44  H
   -1.62363874   12.82256922   10.61457936   2      45  H
    1.25885613   12.70091057    7.35842913   2      46  H
   -1.21757692   15.25339543   10.90048731   2      47  H
    1.67327362   15.14364924    7.63258103   2      48  H
   -1.50177915   17.55981616   10.46279389   2      49  H
   -0.18050610   17.26152458   11.68236133   2      50  H
   -0.23598777   18.81025476   10.75834675   2      51  H
    0.71028370    1.61173702    8.69782542   2      52  H
   -0.92785967    1.66044454    7.90175610   2      53  H
   -0.50691532    0.32464083    9.03865209   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    94
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      48:  158    1:   36   52:  180
           5       1:   47    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55132

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1943    -5649.2061    -5649.2061  0.00101 -3.1380
   scf:    2    -5649.1946    -5649.1940    -5649.1940  0.00202 -3.1403
   scf:    3    -5649.1942    -5649.1997    -5649.1997  0.00104 -3.1393
   scf:    4    -5649.1942    -5649.1945    -5649.1945  0.00036 -3.1407
   scf:    5    -5649.1942    -5649.1942    -5649.1942  0.00008 -3.1393

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00007708
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1942

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.010624    0.010444   -0.006543
----------------------------------------
   Max    0.042001
   Res    0.011817    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.042001    constrained

Stress-tensor-Voigt (kbar):        0.00        0.01        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3034
Target enthalpy (eV/cell)    -5649.1942
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.419   0.749   0.168   0.529   0.195   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.369   0.757   0.221   0.565   0.196   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.452   0.477   0.247   0.493
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.492   0.464   0.250   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.520   0.492   0.559   0.737   0.590   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.394   0.580   0.379   0.705   0.267   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.496   0.699   0.623   0.486   0.254   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.371   0.589   0.316   0.609   0.391   0.575   0.343   0.531
              0.048   0.040   0.024   0.026   0.042
  11  3.806   0.303   0.603   0.134   0.695   0.507   0.726   0.266   0.454
              0.031   0.016   0.013   0.021   0.036
  12  3.772   0.281   0.614   0.273   0.682   0.357   0.631   0.253   0.550
              0.046   0.024   0.017   0.016   0.027
  13  3.807   0.300   0.603   0.128   0.691   0.545   0.739   0.254   0.421
              0.028   0.014   0.016   0.025   0.044
  14  3.776   0.276   0.616   0.472   0.633   0.217   0.480   0.298   0.658
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.075   0.822   0.377   0.280   0.095   0.510   0.575   0.789
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.409   0.562   0.454   0.479   0.605   0.479   0.455   0.322
              0.030   0.050   0.041   0.024   0.031
  17  3.800   0.301   0.608   0.443   0.251   0.627   0.513   0.627   0.299
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.298   0.612   0.329   0.343   0.607   0.594   0.561   0.310
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.290   0.606   0.363   0.375   0.657   0.570   0.537   0.294
              0.029   0.043   0.024   0.013   0.015
  20  3.810   0.302   0.601   0.468   0.269   0.630   0.493   0.615   0.309
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.373   0.590   0.272   0.428   0.591   0.607   0.505   0.335
              0.045   0.047   0.044   0.024   0.029
  22  3.937   0.407   0.569   0.453   0.502   0.555   0.478   0.419   0.373
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.408   0.412   0.434   0.532   0.487   0.462
              0.035   0.036   0.023   0.015   0.025
  24  3.799   0.310   0.603   0.388   0.384   0.529   0.548   0.511   0.396
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.295   0.603   0.429   0.408   0.558   0.518   0.501   0.382
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.435   0.469   0.463   0.514   0.451   0.448
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.373   0.590   0.280   0.497   0.518   0.598   0.437   0.410
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.156   0.882   0.108   0.210   0.173   0.743   0.639   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.156   0.881   0.133   0.233   0.127   0.715   0.615   0.729
              0.008   0.014   0.032   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.037
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.238   0.838   0.295   0.032   0.036   0.037
  43  1.244   0.847   0.287   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.297   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.030   0.037   0.035
  47  1.243   0.843   0.289   0.032   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.178   0.732   0.346   0.032   0.032   0.036
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.622   0.326   0.735   0.742   0.832   0.373   0.454   0.416   0.619
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.386   1.356   1.663   0.959   0.045   0.036   0.129
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.371   1.067   1.426   1.553   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.074   1.251   0.371   0.978   1.364   1.709   0.116   0.039   0.003
              0.048   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     94
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72825502   10.27051364    8.94868371   1       1  C
    0.62063029    8.88037461    9.07856275   1       2  C
   -0.41851240   11.10018263    8.86976196   1       3  C
   -0.65267382    8.26933314    9.17121613   1       4  C
   -1.70814674   10.48565945    8.79782979   1       5  C
   -1.80526865    9.08013895    9.00779771   1       6  C
   -2.87117426   11.23186822    8.48832759   3       7  N
   -4.10314241   10.95157487    9.11197707   1       8  C
   -3.39350226    8.27263215    8.92956342   4       9  S
   -4.44777738    9.61062117    9.43798671   1      10  C
   -5.04283790   11.97471631    9.39011887   1      11  C
   -6.29170654   11.66704112    9.96608669   1      12  C
   -5.67810578    9.31574198   10.05532420   1      13  C
   -6.61257254   10.34107398   10.30678527   1      14  C
   -2.81626064   12.34731319    7.55153031   1      15  C
   -0.76065460    6.79427982    9.39839960   1      16  C
   -0.22468616    5.87413096    8.47002396   1      17  C
   -1.37058118    6.27876805   10.57147613   1      18  C
   -0.29144396    4.48453546    8.68919772   1      19  C
   -1.43145825    4.89901290   10.80529294   1      20  C
   -0.89764268    3.98019750    9.86314172   1      21  C
   -0.22129965   12.57705033    8.96198248   1      22  C
   -0.90612210   13.33350160    9.94441391   1      23  C
    0.71533586   13.25851570    8.14334594   1      24  C
   -0.67362669   14.71084927   10.10895018   1      25  C
    0.94893635   14.63279094    8.29366230   1      26  C
    0.25889513   15.38209050    9.28157258   1      27  C
    0.65237368   17.10975725    9.37338972   4      28  S
   -1.05962606    2.26119862   10.27863457   4      29  S
   -0.42716741   17.71756137   10.69881559   1      30  C
   -0.37435773    1.40778395    8.83209793   1      31  C
    1.72173758   10.75372340    8.98255281   2      32  H
    1.52568487    8.25517552    9.18009563   2      33  H
   -4.79552225   13.02224537    9.14634336   2      34  H
   -7.01311185   12.48069895   10.15700286   2      35  H
   -5.91171508    8.26457381   10.30538499   2      36  H
   -7.58763289   10.09930275   10.76441205   2      37  H
   -1.96281689   12.19346825    6.85777321   2      38  H
   -2.68216745   13.34553816    8.03183883   2      39  H
   -3.75851477   12.35959578    6.95929291   2      40  H
    0.23976598    6.25524976    7.54217510   2      41  H
   -1.79477414    6.97663479   11.31508924   2      42  H
    0.12796811    3.80103106    7.93009534   2      43  H
   -1.89932124    4.51680431   11.73134249   2      44  H
   -1.62349607   12.82256623   10.61457819   2      45  H
    1.25890192   12.70104043    7.35827486   2      46  H
   -1.21746694   15.25341273   10.90055414   2      47  H
    1.67321458   15.14381036    7.63252377   2      48  H
   -1.50188523   17.55984790   10.46287715   2      49  H
   -0.18047318   17.26155485   11.68234784   2      50  H
   -0.23605378   18.81022061   10.75831066   2      51  H
    0.71022087    1.61167292    8.69788289   2      52  H
   -0.92790950    1.66032988    7.90168744   2      53  H
   -0.50704773    0.32462707    9.03873539   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    95
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      48:  158    1:   36   52:  180
           5       1:   47    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55129

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1942    -5649.1932    -5649.1932  0.00015 -3.1400
   scf:    2    -5649.1942    -5649.1942    -5649.1942  0.00045 -3.1360
   scf:    3    -5649.1942    -5649.1935    -5649.1935  0.00011 -3.1389
   scf:    4    -5649.1942    -5649.1941    -5649.1941  0.00003 -3.1389

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00002593
SCF cycle converged after    4 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1942

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.010676    0.010875   -0.006382
----------------------------------------
   Max    0.036662
   Res    0.010717    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.036662    constrained

Stress-tensor-Voigt (kbar):        0.00        0.01        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3066
Target enthalpy (eV/cell)    -5649.1942
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.419   0.749   0.168   0.529   0.195   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.369   0.757   0.221   0.565   0.196   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.452   0.477   0.247   0.493
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.492   0.464   0.250   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.149   0.520   0.492   0.559   0.737   0.590   0.409   0.244   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.394   0.580   0.379   0.705   0.267   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.496   0.699   0.623   0.486   0.254   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.371   0.589   0.316   0.609   0.391   0.575   0.343   0.531
              0.048   0.040   0.024   0.026   0.042
  11  3.806   0.303   0.603   0.134   0.695   0.507   0.726   0.266   0.454
              0.031   0.016   0.013   0.021   0.036
  12  3.772   0.281   0.614   0.273   0.683   0.357   0.631   0.253   0.550
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.127   0.691   0.545   0.739   0.254   0.421
              0.028   0.014   0.016   0.025   0.044
  14  3.776   0.276   0.616   0.472   0.633   0.217   0.480   0.298   0.658
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.075   0.822   0.377   0.280   0.095   0.510   0.575   0.789
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.408   0.562   0.454   0.479   0.605   0.479   0.455   0.322
              0.030   0.050   0.041   0.024   0.031
  17  3.800   0.301   0.608   0.443   0.251   0.627   0.513   0.628   0.299
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.298   0.611   0.329   0.343   0.607   0.594   0.561   0.310
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.290   0.606   0.363   0.375   0.657   0.570   0.537   0.294
              0.029   0.043   0.024   0.013   0.015
  20  3.810   0.302   0.601   0.468   0.269   0.631   0.493   0.615   0.309
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.373   0.590   0.272   0.428   0.591   0.607   0.505   0.335
              0.045   0.047   0.044   0.024   0.029
  22  3.937   0.407   0.569   0.453   0.502   0.555   0.478   0.419   0.373
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.408   0.412   0.434   0.532   0.487   0.462
              0.035   0.036   0.023   0.015   0.025
  24  3.799   0.310   0.603   0.388   0.384   0.530   0.548   0.511   0.396
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.295   0.603   0.429   0.408   0.558   0.518   0.501   0.382
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.435   0.469   0.463   0.514   0.451   0.448
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.373   0.590   0.280   0.497   0.518   0.598   0.437   0.410
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.156   0.882   0.108   0.210   0.173   0.743   0.639   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.156   0.881   0.133   0.233   0.127   0.715   0.615   0.729
              0.008   0.014   0.032   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.037
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.238   0.838   0.295   0.032   0.036   0.037
  43  1.244   0.847   0.287   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.297   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.030   0.037   0.035
  47  1.243   0.843   0.289   0.032   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.178   0.732   0.346   0.032   0.032   0.036
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.622   0.326   0.735   0.742   0.832   0.373   0.454   0.416   0.619
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.386   1.356   1.663   0.959   0.045   0.036   0.129
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.371   1.067   1.426   1.553   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.074   1.251   0.371   0.978   1.364   1.709   0.116   0.039   0.003
              0.049   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

cgvc: Finished line minimization   39.  Mean atomic displacement =    0.0034

                     ====================================
                        Begin CG opt. move =     95
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72771989   10.27090407    8.95017424   1       1  C
    0.62089981    8.88059681    9.07930952   1       2  C
   -0.41913513   11.10053749    8.86949061   1       3  C
   -0.65260359    8.26981262    9.17057339   1       4  C
   -1.70838994   10.48558624    8.79699213   1       5  C
   -1.80501896    9.07961807    9.00607025   1       6  C
   -2.87183729   11.23149359    8.48702411   3       7  N
   -4.10374101   10.95120710    9.11104143   1       8  C
   -3.39424883    8.27199021    8.92680160   4       9  S
   -4.44763602    9.61036936    9.43656502   1      10  C
   -5.04095513   11.97436587    9.39145404   1      11  C
   -6.28950962   11.66724202    9.96688854   1      12  C
   -5.67828378    9.31597913   10.05570156   1      13  C
   -6.61109552   10.34167103   10.30793490   1      14  C
   -2.81532650   12.34696559    7.55054511   1      15  C
   -0.76150219    6.79440066    9.39803411   1      16  C
   -0.22448115    5.87422821    8.47001480   1      17  C
   -1.37094112    6.27845676   10.57091891   1      18  C
   -0.29146330    4.48412331    8.68852245   1      19  C
   -1.43334174    4.89918387   10.80420867   1      20  C
   -0.89808557    3.97977836    9.86251773   1      21  C
   -0.22268109   12.57772502    8.96156248   1      22  C
   -0.90827550   13.33351607    9.94353304   1      23  C
    0.71386070   13.25854461    8.14264215   1      24  C
   -0.67509122   14.71123757   10.10859475   1      25  C
    0.94845834   14.63294475    8.29337911   1      26  C
    0.25795949   15.38193678    9.28111621   1      27  C
    0.65300585   17.10936858    9.37405362   4      28  S
   -1.05839501    2.26094201   10.27871218   4      29  S
   -0.42618542   17.71769360   10.69869085   1      30  C
   -0.37342548    1.40843689    8.83212328   1      31  C
    1.72046203   10.75463964    8.98468756   2      32  H
    1.52570277    8.25579176    9.18340001   2      33  H
   -4.79328753   13.02182705    9.14860545   2      34  H
   -7.01078986   12.48138848   10.15949152   2      35  H
   -5.91233930    8.26528991   10.30695388   2      36  H
   -7.58592649   10.10061274   10.76735971   2      37  H
   -1.96188433   12.19282843    6.85744263   2      38  H
   -2.68157177   13.34571436    8.03007835   2      39  H
   -3.75830320   12.35883354    6.95834494   2      40  H
    0.24158779    6.25503030    7.54281200   2      41  H
   -1.79473240    6.97772856   11.31428059   2      42  H
    0.12909348    3.80107350    7.93132253   2      43  H
   -1.90239248    4.51755370   11.72944686   2      44  H
   -1.62490903   12.82294731   10.61412632   2      45  H
    1.25847381   12.69948413    7.35985434   2      46  H
   -1.21915379   15.25350046   10.90016654   2      47  H
    1.67425239   15.14173291    7.63300012   2      48  H
   -1.50080669   17.55954685   10.46190849   2      49  H
   -0.18078959   17.26102482   11.68220510   2      50  H
   -0.23533897   18.81015722   10.75878015   2      51  H
    0.71093873    1.61263442    8.69741154   2      52  H
   -0.92752962    1.66166341    7.90237086   2      53  H
   -0.50543925    0.32481554    9.03773747   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    96
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      48:  158    1:   36   52:  180
           5       1:   47    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      12:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55107

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1946    -5649.1983    -5649.1983  0.00105 -3.1377
   scf:    2    -5649.1951    -5649.1942    -5649.1942  0.00267 -3.1293
   scf:    3    -5649.1945    -5649.1966    -5649.1966  0.00062 -3.1345
   scf:    4    -5649.1945    -5649.1946    -5649.1946  0.00020 -3.1356
   scf:    5    -5649.1945    -5649.1945    -5649.1945  0.00013 -3.1354
   scf:    6    -5649.1945    -5649.1945    -5649.1945  0.00008 -3.1352

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00007876
SCF cycle converged after    6 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1945

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.010323    0.007640   -0.005389
----------------------------------------
   Max    0.034370
   Res    0.010423    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.034370    constrained

Stress-tensor-Voigt (kbar):        0.00        0.01       -0.00        0.00       -0.00        0.01
(Free)E + p*V (eV/cell)    -5649.2713
Target enthalpy (eV/cell)    -5649.1945
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.419   0.749   0.168   0.530   0.195   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.369   0.757   0.221   0.565   0.196   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.452   0.477   0.247   0.493
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.492   0.464   0.251   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.520   0.492   0.559   0.737   0.590   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.395   0.580   0.379   0.705   0.267   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.496   0.698   0.623   0.487   0.254   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.371   0.588   0.316   0.609   0.391   0.575   0.343   0.530
              0.048   0.040   0.024   0.026   0.042
  11  3.806   0.302   0.603   0.133   0.694   0.507   0.727   0.266   0.455
              0.031   0.016   0.013   0.021   0.036
  12  3.772   0.281   0.614   0.274   0.682   0.358   0.631   0.254   0.550
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.128   0.691   0.545   0.739   0.254   0.420
              0.028   0.015   0.016   0.025   0.044
  14  3.776   0.276   0.616   0.472   0.632   0.217   0.480   0.299   0.657
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.075   0.822   0.377   0.280   0.095   0.511   0.575   0.789
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.409   0.562   0.454   0.480   0.605   0.479   0.455   0.322
              0.030   0.050   0.041   0.024   0.031
  17  3.800   0.302   0.608   0.443   0.252   0.627   0.513   0.627   0.299
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.299   0.611   0.328   0.344   0.607   0.595   0.561   0.310
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.289   0.606   0.362   0.375   0.656   0.570   0.537   0.295
              0.029   0.043   0.023   0.013   0.015
  20  3.811   0.301   0.601   0.468   0.269   0.630   0.493   0.614   0.309
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.374   0.590   0.272   0.428   0.591   0.607   0.505   0.335
              0.045   0.047   0.044   0.024   0.029
  22  3.937   0.407   0.569   0.453   0.501   0.555   0.478   0.419   0.374
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.409   0.411   0.434   0.532   0.488   0.462
              0.035   0.036   0.023   0.015   0.025
  24  3.799   0.309   0.603   0.388   0.385   0.529   0.548   0.510   0.397
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.295   0.603   0.429   0.408   0.558   0.518   0.501   0.382
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.436   0.469   0.462   0.513   0.451   0.450
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.373   0.590   0.280   0.497   0.518   0.598   0.437   0.410
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.107   0.210   0.173   0.743   0.639   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.156   0.881   0.132   0.233   0.126   0.716   0.615   0.730
              0.008   0.014   0.032   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.037
  40  1.177   0.751   0.339   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.238   0.838   0.294   0.032   0.035   0.037
  43  1.245   0.847   0.288   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.843   0.289   0.032   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.178   0.732   0.346   0.032   0.032   0.036
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.622   0.327   0.735   0.743   0.832   0.374   0.453   0.416   0.618
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.386   1.356   1.663   0.960   0.045   0.036   0.129
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.371   1.068   1.427   1.553   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.074   1.251   0.371   0.978   1.364   1.708   0.116   0.039   0.003
              0.048   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     96
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72774599   10.27088503    8.95010154   1       1  C
    0.62088666    8.88058598    9.07927310   1       2  C
   -0.41910476   11.10052018    8.86950384   1       3  C
   -0.65260702    8.26978923    9.17060473   1       4  C
   -1.70837808   10.48558981    8.79703298   1       5  C
   -1.80503114    9.07964347    9.00615450   1       6  C
   -2.87180496   11.23151186    8.48708768   3       7  N
   -4.10371181   10.95122504    9.11108706   1       8  C
   -3.39421242    8.27202151    8.92693630   4       9  S
   -4.44764291    9.61038164    9.43663435   1      10  C
   -5.04104695   11.97438296    9.39138892   1      11  C
   -6.28961677   11.66723222    9.96684943   1      12  C
   -5.67827509    9.31596756   10.05568316   1      13  C
   -6.61116756   10.34164191   10.30787883   1      14  C
   -2.81537206   12.34698254    7.55059316   1      15  C
   -0.76146085    6.79439476    9.39805194   1      16  C
   -0.22449114    5.87422347    8.47001525   1      17  C
   -1.37092356    6.27847195   10.57094609   1      18  C
   -0.29146236    4.48414342    8.68855538   1      19  C
   -1.43324988    4.89917553   10.80426156   1      20  C
   -0.89806397    3.97979881    9.86254817   1      21  C
   -0.22261372   12.57769211    8.96158296   1      22  C
   -0.90817048   13.33351536    9.94357600   1      23  C
    0.71393265   13.25854320    8.14267648   1      24  C
   -0.67501979   14.71121863   10.10861208   1      25  C
    0.94848165   14.63293725    8.29339292   1      26  C
    0.25800512   15.38194427    9.28113847   1      27  C
    0.65297502   17.10938753    9.37402124   4      28  S
   -1.05845505    2.26095453   10.27870840   4      29  S
   -0.42623331   17.71768715   10.69869694   1      30  C
   -0.37347094    1.40840505    8.83212204   1      31  C
    1.72052424   10.75459496    8.98458345   2      32  H
    1.52570190    8.25576171    9.18323885   2      33  H
   -4.79339652   13.02184745    9.14849512   2      34  H
   -7.01090310   12.48135485   10.15937015   2      35  H
   -5.91230886    8.26525498   10.30687737   2      36  H
   -7.58600971   10.10054885   10.76721595   2      37  H
   -1.96192981   12.19285963    6.85745875   2      38  H
   -2.68160083   13.34570576    8.03016421   2      39  H
   -3.75831352   12.35887071    6.95839117   2      40  H
    0.24149894    6.25504100    7.54278094   2      41  H
   -1.79473444    6.97767522   11.31432003   2      42  H
    0.12903859    3.80107143    7.93126267   2      43  H
   -1.90224269    4.51751715   11.72953932   2      44  H
   -1.62484012   12.82292872   10.61414836   2      45  H
    1.25849469   12.69956003    7.35977730   2      46  H
   -1.21907152   15.25349618   10.90018544   2      47  H
    1.67420177   15.14183423    7.63297688   2      48  H
   -1.50085929   17.55956153   10.46195574   2      49  H
   -0.18077416   17.26105067   11.68221206   2      50  H
   -0.23537384   18.81016031   10.75875725   2      51  H
    0.71090372    1.61258752    8.69743453   2      52  H
   -0.92754815    1.66159837    7.90233753   2      53  H
   -0.50551769    0.32480634    9.03778614   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    97
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      48:  158    1:   36   52:  180
           5       1:   47    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      12:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55107

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1945    -5649.1943    -5649.1943  0.00010 -3.1357
   scf:    2    -5649.1945    -5649.1945    -5649.1945  0.00026 -3.1351
   scf:    3    -5649.1945    -5649.1944    -5649.1944  0.00003 -3.1355

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00003483
SCF cycle converged after    3 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1945

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.009681    0.007765   -0.005336
----------------------------------------
   Max    0.032277
   Res    0.009909    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.032277    constrained

Stress-tensor-Voigt (kbar):        0.00        0.01       -0.00        0.00       -0.00        0.01
(Free)E + p*V (eV/cell)    -5649.2709
Target enthalpy (eV/cell)    -5649.1945
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.419   0.749   0.168   0.530   0.195   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.369   0.757   0.221   0.565   0.196   0.667
              0.047   0.026   0.005   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.452   0.477   0.247   0.493
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.492   0.464   0.251   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.520   0.492   0.559   0.737   0.590   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.394   0.580   0.379   0.705   0.267   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.496   0.698   0.623   0.487   0.254   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.371   0.588   0.316   0.609   0.391   0.575   0.343   0.530
              0.048   0.040   0.024   0.026   0.042
  11  3.806   0.302   0.603   0.133   0.694   0.507   0.727   0.266   0.455
              0.031   0.016   0.013   0.021   0.036
  12  3.772   0.281   0.614   0.274   0.682   0.358   0.631   0.254   0.550
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.128   0.691   0.545   0.739   0.254   0.420
              0.028   0.015   0.016   0.025   0.044
  14  3.776   0.276   0.616   0.472   0.632   0.217   0.480   0.299   0.657
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.075   0.822   0.377   0.280   0.095   0.511   0.575   0.789
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.409   0.562   0.454   0.480   0.605   0.479   0.455   0.322
              0.030   0.050   0.041   0.024   0.031
  17  3.800   0.302   0.608   0.443   0.252   0.627   0.513   0.627   0.299
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.299   0.611   0.328   0.344   0.607   0.595   0.561   0.310
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.289   0.606   0.362   0.375   0.656   0.570   0.537   0.295
              0.029   0.043   0.023   0.013   0.015
  20  3.811   0.301   0.601   0.468   0.269   0.630   0.493   0.614   0.309
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.374   0.590   0.272   0.428   0.591   0.607   0.505   0.335
              0.045   0.047   0.044   0.024   0.029
  22  3.937   0.407   0.569   0.453   0.501   0.555   0.478   0.419   0.374
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.409   0.411   0.434   0.532   0.488   0.462
              0.035   0.036   0.023   0.015   0.025
  24  3.799   0.309   0.603   0.388   0.385   0.529   0.548   0.510   0.397
              0.036   0.036   0.020   0.012   0.027
  25  3.822   0.295   0.603   0.429   0.408   0.558   0.518   0.501   0.382
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.436   0.469   0.462   0.514   0.451   0.450
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.373   0.590   0.280   0.497   0.518   0.598   0.437   0.410
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.107   0.210   0.173   0.743   0.639   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.156   0.881   0.132   0.233   0.126   0.716   0.615   0.730
              0.008   0.014   0.032   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.037
  40  1.177   0.751   0.339   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.238   0.838   0.294   0.032   0.035   0.037
  43  1.245   0.847   0.288   0.036   0.037   0.037
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.843   0.289   0.032   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.178   0.732   0.346   0.032   0.032   0.036
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.622   0.327   0.735   0.743   0.832   0.374   0.453   0.416   0.618
              0.027   0.016   0.022   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.386   1.356   1.663   0.960   0.045   0.036   0.129
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.371   1.068   1.427   1.553   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.074   1.251   0.371   0.978   1.364   1.709   0.116   0.039   0.003
              0.048   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

cgvc: Finished line minimization   40.  Mean atomic displacement =    0.0033

                     ====================================
                        Begin CG opt. move =     97
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72695584   10.27123200    8.95132537   1       1  C
    0.62098439    8.88134798    9.08014709   1       2  C
   -0.41947545   11.10098827    8.86928015   1       3  C
   -0.65257650    8.26964199    9.17014734   1       4  C
   -1.70825033   10.48517131    8.79626673   1       5  C
   -1.80492359    9.07946680    9.00472217   1       6  C
   -2.87197962   11.23062341    8.48589612   3       7  N
   -4.10313350   10.95000944    9.10995058   1       8  C
   -3.39470059    8.27172025    8.92483064   4       9  S
   -4.44800659    9.60989389    9.43567022   1      10  C
   -5.03952253   11.97408869    9.39264374   1      11  C
   -6.28812012   11.66797847    9.96805514   1      12  C
   -5.67775848    9.31637657   10.05561382   1      13  C
   -6.61046194   10.34239429   10.30949228   1      14  C
   -2.81487232   12.34692255    7.54970234   1      15  C
   -0.76182535    6.79439209    9.39719236   1      16  C
   -0.22467787    5.87400041    8.47042357   1      17  C
   -1.37177247    6.27880017   10.57014637   1      18  C
   -0.29167408    4.48394715    8.68869827   1      19  C
   -1.43441523    4.89880133   10.80274371   1      20  C
   -0.89874865    3.97881721    9.86172213   1      21  C
   -0.22429796   12.57833741    8.96141089   1      22  C
   -0.91014016   13.33424735    9.94306364   1      23  C
    0.71250978   13.25892099    8.14266598   1      24  C
   -0.67666731   14.71087721   10.10788737   1      25  C
    0.94790426   14.63241222    8.29272500   1      26  C
    0.25721050   15.38201494    9.28091346   1      27  C
    0.65367126   17.10921425    9.37434902   4      28  S
   -1.05750341    2.26114893   10.27885366   4      29  S
   -0.42578014   17.71760180   10.69884013   1      30  C
   -0.37253269    1.40893648    8.83183712   1      31  C
    1.71961256   10.75485451    8.98642902   2      32  H
    1.52582833    8.25636859    9.18606662   2      33  H
   -4.79118741   13.02198548    9.15084742   2      34  H
   -7.00895947   12.48184544   10.16153950   2      35  H
   -5.91299456    8.26586438   10.30843353   2      36  H
   -7.58413269   10.10178413   10.76985357   2      37  H
   -1.96084660   12.19259649    6.85701296   2      38  H
   -2.68110525   13.34600730    8.02862930   2      39  H
   -3.75773720   12.35798148    6.95737114   2      40  H
    0.24353988    6.25477338    7.54292124   2      41  H
   -1.79493162    6.97874400   11.31352755   2      42  H
    0.13056182    3.80082959    7.93230847   2      43  H
   -1.90554222    4.51826448   11.72829471   2      44  H
   -1.62634705   12.82338679   10.61338962   2      45  H
    1.25831095   12.69797267    7.36076846   2      46  H
   -1.22110830   15.25395103   10.90017375   2      47  H
    1.67579056   15.14009041    7.63308051   2      48  H
   -1.49982578   17.55948052   10.46104869   2      49  H
   -0.18095649   17.26038314   11.68185490   2      50  H
   -0.23464256   18.80984389   10.75925222   2      51  H
    0.71170352    1.61380402    8.69714782   2      52  H
   -0.92737916    1.66289111    7.90274203   2      53  H
   -0.50386574    0.32522931    9.03676359   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    98
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      48:  158    1:   36   52:  180
           5       1:   47    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      12:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55082

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1948    -5649.1951    -5649.1951  0.00101 -3.1303
   scf:    2    -5649.1953    -5649.1945    -5649.1945  0.00167 -3.1404
   scf:    3    -5649.1947    -5649.1949    -5649.1949  0.00063 -3.1342
   scf:    4    -5649.1947    -5649.1947    -5649.1947  0.00037 -3.1312
   scf:    5    -5649.1947    -5649.1947    -5649.1947  0.00009 -3.1325

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008678
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1947

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.008835    0.006917   -0.004403
----------------------------------------
   Max    0.054527
   Res    0.011502    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.054527    constrained

Stress-tensor-Voigt (kbar):        0.00        0.00        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2809
Target enthalpy (eV/cell)    -5649.1947
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.419   0.748   0.168   0.530   0.195   0.705
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.369   0.757   0.221   0.565   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.452   0.477   0.247   0.493
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.493   0.464   0.250   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.519   0.492   0.559   0.737   0.590   0.410   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.395   0.580   0.380   0.705   0.268   0.557   0.269   0.609
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.496   0.698   0.623   0.487   0.254   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.371   0.588   0.316   0.609   0.391   0.575   0.343   0.530
              0.048   0.040   0.024   0.026   0.042
  11  3.806   0.303   0.603   0.134   0.694   0.507   0.726   0.266   0.455
              0.031   0.016   0.013   0.021   0.036
  12  3.772   0.281   0.614   0.274   0.682   0.358   0.631   0.254   0.550
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.128   0.690   0.545   0.738   0.255   0.420
              0.028   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.473   0.632   0.217   0.480   0.299   0.657
              0.034   0.031   0.008   0.013   0.041
  15  3.529  -0.075   0.822   0.376   0.281   0.095   0.511   0.574   0.789
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.408   0.562   0.454   0.480   0.604   0.479   0.455   0.322
              0.030   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.607   0.443   0.253   0.626   0.513   0.626   0.300
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.299   0.611   0.328   0.344   0.607   0.595   0.560   0.310
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.289   0.606   0.362   0.376   0.655   0.570   0.536   0.295
              0.029   0.043   0.023   0.013   0.015
  20  3.811   0.302   0.601   0.469   0.270   0.629   0.492   0.613   0.310
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.373   0.590   0.271   0.428   0.590   0.608   0.505   0.335
              0.045   0.047   0.044   0.024   0.029
  22  3.937   0.407   0.569   0.453   0.501   0.555   0.478   0.419   0.374
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.408   0.411   0.433   0.532   0.488   0.462
              0.035   0.037   0.023   0.015   0.025
  24  3.799   0.310   0.603   0.387   0.386   0.528   0.549   0.509   0.397
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.430   0.409   0.558   0.518   0.500   0.382
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.437   0.470   0.461   0.513   0.451   0.450
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.280   0.498   0.518   0.597   0.436   0.410
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.107   0.209   0.174   0.743   0.639   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.157   0.881   0.132   0.233   0.126   0.716   0.615   0.730
              0.008   0.014   0.031   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.847   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.241   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.037
  40  1.177   0.751   0.339   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.238   0.838   0.294   0.032   0.035   0.037
  43  1.245   0.847   0.288   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.231   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.843   0.289   0.032   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.178   0.732   0.347   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.622   0.327   0.735   0.743   0.833   0.373   0.453   0.416   0.619
              0.027   0.016   0.022   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.240   0.386   1.356   1.663   0.960   0.045   0.036   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.068   1.427   1.552   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.978   1.364   1.708   0.116   0.039   0.003
              0.049   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =     98
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72707661   10.27117897    8.95113832   1       1  C
    0.62096945    8.88123151    9.08001351   1       2  C
   -0.41941880   11.10091673    8.86931434   1       3  C
   -0.65258116    8.26966450    9.17021725   1       4  C
   -1.70826986   10.48523527    8.79638385   1       5  C
   -1.80494002    9.07949380    9.00494108   1       6  C
   -2.87195292   11.23075920    8.48607824   3       7  N
   -4.10322189   10.95019523    9.11012428   1       8  C
   -3.39462597    8.27176630    8.92515247   4       9  S
   -4.44795100    9.60996844    9.43581758   1      10  C
   -5.03975552   11.97413367    9.39245195   1      11  C
   -6.28834887   11.66786442    9.96787086   1      12  C
   -5.67783744    9.31631406   10.05562441   1      13  C
   -6.61056979   10.34227930   10.30924568   1      14  C
   -2.81494870   12.34693172    7.54983849   1      15  C
   -0.76176964    6.79439250    9.39732373   1      16  C
   -0.22464933    5.87403451    8.47036116   1      17  C
   -1.37164272    6.27875001   10.57026860   1      18  C
   -0.29164172    4.48397715    8.68867643   1      19  C
   -1.43423712    4.89885853   10.80297570   1      20  C
   -0.89864400    3.97896724    9.86184838   1      21  C
   -0.22404054   12.57823878    8.96143719   1      22  C
   -0.90983911   13.33413548    9.94314195   1      23  C
    0.71272725   13.25886325    8.14266758   1      24  C
   -0.67641550   14.71092940   10.10799814   1      25  C
    0.94799251   14.63249247    8.29282709   1      26  C
    0.25733195   15.38200414    9.28094785   1      27  C
    0.65356484   17.10924074    9.37429892   4      28  S
   -1.05764886    2.26111922   10.27883146   4      29  S
   -0.42584940   17.71761484   10.69881825   1      30  C
   -0.37267610    1.40885525    8.83188067   1      31  C
    1.71975191   10.75481484    8.98614694   2      32  H
    1.52580900    8.25627584    9.18563443   2      33  H
   -4.79152505   13.02196438    9.15048789   2      34  H
   -7.00925653   12.48177046   10.16120793   2      35  H
   -5.91288976    8.26577124   10.30819569   2      36  H
   -7.58441958   10.10159533   10.76945043   2      37  H
   -1.96101216   12.19263671    6.85708110   2      38  H
   -2.68118099   13.34596122    8.02886389   2      39  H
   -3.75782528   12.35811739    6.95752704   2      40  H
    0.24322794    6.25481429    7.54289980   2      41  H
   -1.79490148    6.97858065   11.31364867   2      42  H
    0.13032901    3.80086655    7.93214863   2      43  H
   -1.90503792    4.51815026   11.72848494   2      44  H
   -1.62611673   12.82331678   10.61350558   2      45  H
    1.25833903   12.69821528    7.36061697   2      46  H
   -1.22079700   15.25388151   10.90017554   2      47  H
    1.67554773   15.14035694    7.63306467   2      48  H
   -1.49998374   17.55949290   10.46118732   2      49  H
   -0.18092862   17.26048517   11.68190948   2      50  H
   -0.23475432   18.80989225   10.75917657   2      51  H
    0.71158128    1.61361809    8.69719164   2      52  H
   -0.92740498    1.66269353    7.90268020   2      53  H
   -0.50411822    0.32516466    9.03691988   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:    99
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  150   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     151:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      48:  158    1:   36   52:  180
           5       1:   47    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      12:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55082

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1947    -5649.1946    -5649.1946  0.00015 -3.1326
   scf:    2    -5649.1947    -5649.1947    -5649.1947  0.00039 -3.1334
   scf:    3    -5649.1947    -5649.1947    -5649.1947  0.00009 -3.1329

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009357
SCF cycle converged after    3 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1947

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.008364    0.009940   -0.002726
----------------------------------------
   Max    0.042315
   Res    0.009511    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.042315    constrained

Stress-tensor-Voigt (kbar):        0.00        0.00        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2803
Target enthalpy (eV/cell)    -5649.1947
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.419   0.748   0.168   0.530   0.195   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.369   0.757   0.221   0.565   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.452   0.477   0.247   0.493
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.493   0.464   0.250   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.519   0.492   0.559   0.737   0.590   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.395   0.580   0.380   0.705   0.267   0.557   0.269   0.609
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.496   0.698   0.623   0.487   0.254   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.371   0.588   0.316   0.609   0.391   0.575   0.343   0.530
              0.048   0.040   0.024   0.026   0.042
  11  3.806   0.303   0.603   0.134   0.694   0.507   0.726   0.266   0.455
              0.031   0.016   0.013   0.021   0.036
  12  3.772   0.281   0.614   0.274   0.682   0.358   0.631   0.254   0.550
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.128   0.690   0.545   0.738   0.255   0.420
              0.028   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.473   0.632   0.217   0.480   0.299   0.657
              0.034   0.031   0.008   0.013   0.041
  15  3.529  -0.075   0.822   0.376   0.281   0.095   0.511   0.574   0.789
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.408   0.562   0.454   0.480   0.604   0.479   0.455   0.322
              0.030   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.608   0.443   0.253   0.626   0.513   0.626   0.300
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.299   0.611   0.328   0.344   0.607   0.595   0.560   0.310
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.289   0.606   0.362   0.376   0.656   0.570   0.536   0.295
              0.029   0.043   0.023   0.013   0.015
  20  3.811   0.302   0.601   0.469   0.270   0.629   0.492   0.613   0.310
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.373   0.590   0.271   0.428   0.590   0.608   0.505   0.335
              0.045   0.047   0.044   0.024   0.029
  22  3.937   0.407   0.569   0.453   0.501   0.555   0.478   0.419   0.374
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.408   0.411   0.433   0.532   0.488   0.462
              0.035   0.037   0.023   0.015   0.025
  24  3.799   0.310   0.603   0.387   0.386   0.528   0.549   0.509   0.397
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.430   0.409   0.558   0.518   0.500   0.382
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.437   0.470   0.461   0.513   0.451   0.450
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.280   0.498   0.518   0.597   0.436   0.410
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.107   0.209   0.174   0.743   0.639   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.157   0.881   0.132   0.233   0.126   0.716   0.615   0.730
              0.008   0.014   0.031   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.847   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.241   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.037
  40  1.177   0.751   0.339   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.238   0.838   0.294   0.032   0.035   0.037
  43  1.245   0.847   0.288   0.036   0.037   0.038
  44  1.242   0.856   0.282   0.025   0.042   0.037
  45  1.231   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.843   0.289   0.032   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.178   0.732   0.347   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.622   0.327   0.735   0.743   0.832   0.373   0.453   0.416   0.618
              0.027   0.016   0.022   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.240   0.386   1.356   1.663   0.960   0.045   0.036   0.129
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.068   1.427   1.552   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.978   1.364   1.708   0.116   0.039   0.003
              0.049   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

cgvc: Finished line minimization   41.  Mean atomic displacement =    0.0028

                     ====================================
                        Begin CG opt. move =     99
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72660209   10.27193355    8.95190636   1       1  C
    0.62062100    8.88145113    9.08106746   1       2  C
   -0.41992306   11.10132364    8.86928573   1       3  C
   -0.65240153    8.26939574    9.16983221   1       4  C
   -1.70798112   10.48499249    8.79563099   1       5  C
   -1.80511546    9.07918041    9.00401589   1       6  C
   -2.87113507   11.22986144    8.48486356   3       7  N
   -4.10258858   10.94943034    9.10934837   1       8  C
   -3.39466981    8.27176131    8.92376796   4       9  S
   -4.44814899    9.60915652    9.43503889   1      10  C
   -5.03835555   11.97401778    9.39315621   1      11  C
   -6.28764377   11.66835558    9.96950783   1      12  C
   -5.67790409    9.31657195   10.05585754   1      13  C
   -6.60945031   10.34318044   10.31046546   1      14  C
   -2.81488478   12.34676622    7.54908296   1      15  C
   -0.76188450    6.79448354    9.39677674   1      16  C
   -0.22438411    5.87364095    8.46970005   1      17  C
   -1.37273520    6.27895450   10.56926673   1      18  C
   -0.29172023    4.48376381    8.68914038   1      19  C
   -1.43520550    4.89863452   10.80198071   1      20  C
   -0.89956341    3.97840576    9.86128813   1      21  C
   -0.22561027   12.57860348    8.96139645   1      22  C
   -0.91139368   13.33430564    9.94263761   1      23  C
    0.71183085   13.25812284    8.14262348   1      24  C
   -0.67806243   14.71190701   10.10768061   1      25  C
    0.94746179   14.63267045    8.29240708   1      26  C
    0.25684893   15.38178606    9.28059262   1      27  C
    0.65420198   17.10912277    9.37434428   4      28  S
   -1.05705276    2.26109059   10.27902763   4      29  S
   -0.42568325   17.71736490   10.69891268   1      30  C
   -0.37187977    1.40935687    8.83146084   1      31  C
    1.71931019   10.75460682    8.98759447   2      32  H
    1.52586734    8.25705959    9.18769768   2      33  H
   -4.78957756   13.02224004    9.15264615   2      34  H
   -7.00790547   12.48233866   10.16291482   2      35  H
   -5.91331184    8.26651993   10.30937017   2      36  H
   -7.58313155   10.10250449   10.77176750   2      37  H
   -1.96010694   12.19268825    6.85666925   2      38  H
   -2.68087055   13.34621000    8.02777638   2      39  H
   -3.75700158   12.35733109    6.95652227   2      40  H
    0.24475373    6.25421288    7.54341621   2      41  H
   -1.79526855    6.97932049   11.31285298   2      42  H
    0.13194352    3.80055383    7.93292308   2      43  H
   -1.90779904    4.51884946   11.72738068   2      44  H
   -1.62772082   12.82372536   10.61275592   2      45  H
    1.25796838   12.69721467    7.36152496   2      46  H
   -1.22242917   15.25413039   10.89980349   2      47  H
    1.67707384   15.13905346    7.63308884   2      48  H
   -1.49935674   17.55960451   10.46041469   2      49  H
   -0.18093891   17.25968503   11.68167610   2      50  H
   -0.23408496   18.80953436   10.75965679   2      51  H
    0.71233196    1.61489969    8.69704443   2      52  H
   -0.92735485    1.66377369    7.90279988   2      53  H
   -0.50266012    0.32565557    9.03603121   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   100
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55072

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1950    -5649.1902    -5649.1902  0.01945 -3.1298
   scf:    2    -5649.1952    -5649.1948    -5649.1948  0.00097 -3.1403
   scf:    3    -5649.1950    -5649.1943    -5649.1943  0.00216 -3.1377
   scf:    4    -5649.1949    -5649.1948    -5649.1948  0.00019 -3.1318
   scf:    5    -5649.1949    -5649.1949    -5649.1949  0.00006 -3.1331

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005679
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1949

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.005695    0.009288   -0.005725
----------------------------------------
   Max    0.031851
   Res    0.009848    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.031851    constrained

Stress-tensor-Voigt (kbar):        0.00        0.01        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3186
Target enthalpy (eV/cell)    -5649.1949
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.419   0.748   0.168   0.529   0.195   0.705
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.369   0.757   0.221   0.565   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.452   0.477   0.247   0.493
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.686   0.492   0.464   0.251   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.519   0.492   0.559   0.737   0.590   0.410   0.244   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.395   0.580   0.380   0.705   0.267   0.557   0.268   0.609
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.496   0.698   0.623   0.487   0.254   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.371   0.588   0.316   0.608   0.391   0.575   0.344   0.530
              0.048   0.040   0.024   0.026   0.042
  11  3.806   0.303   0.603   0.133   0.695   0.507   0.726   0.265   0.454
              0.031   0.016   0.013   0.021   0.036
  12  3.772   0.280   0.614   0.273   0.682   0.358   0.632   0.254   0.550
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.129   0.690   0.545   0.738   0.255   0.420
              0.028   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.631   0.218   0.480   0.300   0.657
              0.034   0.031   0.008   0.013   0.041
  15  3.529  -0.075   0.822   0.376   0.281   0.095   0.511   0.574   0.789
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.408   0.562   0.454   0.480   0.604   0.479   0.455   0.322
              0.030   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.608   0.443   0.254   0.626   0.513   0.626   0.300
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.299   0.611   0.328   0.344   0.608   0.595   0.560   0.309
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.290   0.606   0.362   0.377   0.655   0.570   0.536   0.296
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.303   0.601   0.469   0.271   0.629   0.492   0.613   0.310
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.372   0.591   0.271   0.428   0.590   0.608   0.505   0.336
              0.045   0.047   0.044   0.024   0.029
  22  3.937   0.406   0.569   0.453   0.501   0.555   0.478   0.420   0.374
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.408   0.411   0.433   0.532   0.488   0.462
              0.035   0.036   0.023   0.015   0.025
  24  3.799   0.310   0.603   0.387   0.387   0.528   0.549   0.508   0.397
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.430   0.408   0.558   0.518   0.500   0.382
              0.034   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.438   0.471   0.460   0.512   0.450   0.451
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.281   0.498   0.518   0.597   0.436   0.410
              0.043   0.043   0.039   0.022   0.043
  30  3.379  -0.157   0.882   0.107   0.209   0.174   0.743   0.639   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.157   0.881   0.132   0.234   0.126   0.716   0.614   0.730
              0.007   0.014   0.031   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.037
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.237   0.838   0.294   0.032   0.035   0.037
  43  1.244   0.847   0.287   0.036   0.037   0.037
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.231   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.843   0.289   0.032   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.178   0.732   0.347   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.622   0.327   0.735   0.742   0.833   0.373   0.453   0.416   0.619
              0.027   0.016   0.022   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.386   1.356   1.663   0.960   0.045   0.036   0.129
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.371   1.068   1.427   1.553   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.979   1.363   1.708   0.116   0.039   0.003
              0.049   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    100
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72663077   10.27188794    8.95185994   1       1  C
    0.62064206    8.88143785    9.08100376   1       2  C
   -0.41989258   11.10129905    8.86928746   1       3  C
   -0.65241238    8.26941198    9.16985548   1       4  C
   -1.70799857   10.48500717    8.79567650   1       5  C
   -1.80510485    9.07919935    9.00407181   1       6  C
   -2.87118450   11.22991570    8.48493698   3       7  N
   -4.10262686   10.94947657    9.10939526   1       8  C
   -3.39466716    8.27176161    8.92385164   4       9  S
   -4.44813703    9.60920559    9.43508596   1      10  C
   -5.03844017   11.97402478    9.39311364   1      11  C
   -6.28768639   11.66832589    9.96940889   1      12  C
   -5.67790006    9.31655636   10.05584345   1      13  C
   -6.60951798   10.34312598   10.31039174   1      14  C
   -2.81488865   12.34677623    7.54912863   1      15  C
   -0.76187755    6.79447803    9.39680980   1      16  C
   -0.22440014    5.87366474    8.46974000   1      17  C
   -1.37266917    6.27894214   10.56932728   1      18  C
   -0.29171548    4.48377670    8.68911234   1      19  C
   -1.43514697    4.89864806   10.80204084   1      20  C
   -0.89950784    3.97843969    9.86132200   1      21  C
   -0.22551540   12.57858143    8.96139891   1      22  C
   -0.91129972   13.33429536    9.94266809   1      23  C
    0.71188503   13.25816759    8.14262614   1      24  C
   -0.67796289   14.71184793   10.10769980   1      25  C
    0.94749387   14.63265969    8.29243247   1      26  C
    0.25687812   15.38179924    9.28061409   1      27  C
    0.65416347   17.10912990    9.37434153   4      28  S
   -1.05708879    2.26109232   10.27901577   4      29  S
   -0.42569330   17.71738000   10.69890697   1      30  C
   -0.37192790    1.40932655    8.83148621   1      31  C
    1.71933689   10.75461939    8.98750698   2      32  H
    1.52586381    8.25701222    9.18757298   2      33  H
   -4.78969527   13.02222338    9.15251571   2      34  H
   -7.00798713   12.48230432   10.16281166   2      35  H
   -5.91328633    8.26647468   10.30929918   2      36  H
   -7.58320940   10.10244954   10.77162746   2      37  H
   -1.96016165   12.19268513    6.85669414   2      38  H
   -2.68088931   13.34619496    8.02784211   2      39  H
   -3.75705137   12.35737861    6.95658300   2      40  H
    0.24466151    6.25424923    7.54338500   2      41  H
   -1.79524636    6.97927577   11.31290108   2      42  H
    0.13184594    3.80057273    7.93287627   2      43  H
   -1.90763216    4.51880720   11.72744742   2      44  H
   -1.62762387   12.82370067   10.61280123   2      45  H
    1.25799078   12.69727515    7.36147008   2      46  H
   -1.22233053   15.25411534   10.89982598   2      47  H
    1.67698161   15.13913224    7.63308738   2      48  H
   -1.49939464   17.55959777   10.46046139   2      49  H
   -0.18093829   17.25973339   11.68169021   2      50  H
   -0.23412542   18.80955600   10.75962776   2      51  H
    0.71228658    1.61482223    8.69705333   2      52  H
   -0.92735788    1.66370840    7.90279264   2      53  H
   -0.50274825    0.32562590    9.03608492   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   101
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55072

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1949    -5649.1952    -5649.1952  0.00013 -3.1316
   scf:    2    -5649.1949    -5649.1949    -5649.1949  0.00035 -3.1364
   scf:    3    -5649.1949    -5649.1951    -5649.1951  0.00005 -3.1328

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00004605
SCF cycle converged after    3 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1949

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.006154    0.009220   -0.005378
----------------------------------------
   Max    0.029955
   Res    0.009238    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.029955    constrained

Stress-tensor-Voigt (kbar):        0.00        0.01        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3167
Target enthalpy (eV/cell)    -5649.1949
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.419   0.748   0.168   0.529   0.195   0.705
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.369   0.757   0.221   0.565   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.452   0.477   0.247   0.493
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.686   0.492   0.464   0.251   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.519   0.492   0.559   0.737   0.590   0.410   0.244   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.395   0.580   0.380   0.705   0.267   0.557   0.268   0.609
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.496   0.698   0.623   0.487   0.254   0.308
              0.066   0.041   0.032   0.046   0.057
  10  3.905   0.371   0.588   0.316   0.608   0.391   0.575   0.343   0.530
              0.048   0.040   0.024   0.026   0.042
  11  3.806   0.303   0.603   0.133   0.695   0.507   0.726   0.265   0.454
              0.031   0.016   0.013   0.021   0.036
  12  3.772   0.280   0.614   0.273   0.682   0.358   0.632   0.254   0.550
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.129   0.690   0.545   0.738   0.255   0.420
              0.028   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.631   0.218   0.480   0.300   0.657
              0.034   0.031   0.008   0.013   0.041
  15  3.529  -0.075   0.822   0.376   0.281   0.095   0.511   0.574   0.789
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.408   0.562   0.454   0.480   0.604   0.479   0.455   0.322
              0.030   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.608   0.443   0.254   0.626   0.513   0.626   0.300
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.299   0.611   0.328   0.344   0.608   0.595   0.560   0.309
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.290   0.606   0.362   0.377   0.655   0.570   0.536   0.296
              0.029   0.043   0.024   0.013   0.015
  20  3.811   0.303   0.601   0.469   0.271   0.629   0.492   0.613   0.310
              0.033   0.037   0.024   0.010   0.019
  21  3.891   0.373   0.591   0.271   0.428   0.590   0.608   0.505   0.336
              0.045   0.047   0.044   0.024   0.029
  22  3.937   0.406   0.569   0.453   0.501   0.555   0.478   0.420   0.374
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.408   0.411   0.433   0.532   0.488   0.462
              0.035   0.036   0.023   0.015   0.025
  24  3.799   0.310   0.603   0.387   0.387   0.528   0.549   0.508   0.397
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.430   0.408   0.558   0.518   0.500   0.382
              0.034   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.438   0.471   0.460   0.512   0.450   0.451
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.281   0.498   0.518   0.597   0.436   0.410
              0.043   0.043   0.039   0.022   0.043
  30  3.379  -0.157   0.882   0.107   0.209   0.174   0.743   0.639   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.157   0.881   0.132   0.234   0.126   0.716   0.614   0.730
              0.007   0.014   0.031   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.037
  40  1.177   0.751   0.340   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.237   0.838   0.294   0.032   0.035   0.037
  43  1.245   0.847   0.287   0.036   0.037   0.037
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.231   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.843   0.289   0.032   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.178   0.732   0.347   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.622   0.327   0.735   0.742   0.833   0.373   0.453   0.416   0.619
              0.027   0.016   0.022   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.386   1.356   1.663   0.960   0.045   0.036   0.129
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.371   1.068   1.427   1.553   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.979   1.363   1.708   0.116   0.039   0.003
              0.049   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

cgvc: Finished line minimization   42.  Mean atomic displacement =    0.0026

                     ====================================
                        Begin CG opt. move =    101
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72622546   10.27217708    8.95244204   1       1  C
    0.62031974    8.88182696    9.08213344   1       2  C
   -0.42028638   11.10148474    8.86948448   1       3  C
   -0.65269420    8.26930627    9.16953059   1       4  C
   -1.70769630   10.48441857    8.79493464   1       5  C
   -1.80507869    9.07875716    9.00349715   1       6  C
   -2.87055695   11.22942784    8.48363670   3       7  N
   -4.10215625   10.94927175    9.10899997   1       8  C
   -3.39444150    8.27169011    8.92283979   4       9  S
   -4.44823222    9.60856871    9.43437125   1      10  C
   -5.03753454   11.97388474    9.39370637   1      11  C
   -6.28621744   11.66898910    9.97085938   1      12  C
   -5.67799569    9.31666977   10.05622713   1      13  C
   -6.60868021   10.34374785   10.31172277   1      14  C
   -2.81429567   12.34642031    7.54842844   1      15  C
   -0.76167760    6.79406776    9.39615018   1      16  C
   -0.22418267    5.87332170    8.46927714   1      17  C
   -1.37385618    6.27873743   10.56812268   1      18  C
   -0.29122447    4.48334954    8.68890087   1      19  C
   -1.43648561    4.89901522   10.80168028   1      20  C
   -0.90069799    3.97850459    9.86132863   1      21  C
   -0.22670073   12.57854218    8.96111055   1      22  C
   -0.91269929   13.33523743    9.94241879   1      23  C
    0.71138561   13.25792825    8.14283940   1      24  C
   -0.67936392   14.71268829   10.10699422   1      25  C
    0.94711452   14.63213927    8.29193560   1      26  C
    0.25641775   15.38184311    9.28031199   1      27  C
    0.65465838   17.10888895    9.37428459   4      28  S
   -1.05671660    2.26056425   10.27917582   4      29  S
   -0.42535714   17.71704698   10.69879753   1      30  C
   -0.37121302    1.41003983    8.83102820   1      31  C
    1.71948640   10.75429341    8.98879014   2      32  H
    1.52579084    8.25802094    9.18919328   2      33  H
   -4.78778866   13.02244420    9.15465012   2      34  H
   -7.00713794   12.48319807   10.16440319   2      35  H
   -5.91356531    8.26724027   10.31026127   2      36  H
   -7.58205940   10.10323920   10.77377262   2      37  H
   -1.95960839   12.19304112    6.85638807   2      38  H
   -2.68082093   13.34618367    8.02703624   2      39  H
   -3.75634132   12.35662798    6.95534328   2      40  H
    0.24607550    6.25345526    7.54381530   2      41  H
   -1.79576824    6.97964514   11.31187949   2      42  H
    0.13346067    3.80038869    7.93378348   2      43  H
   -1.90997792    4.51952563   11.72608473   2      44  H
   -1.62958840   12.82399364   10.61213783   2      45  H
    1.25751713   12.69649465    7.36222578   2      46  H
   -1.22387551   15.25449994   10.89931490   2      47  H
    1.67822070   15.13803172    7.63332824   2      48  H
   -1.49928137   17.55983934   10.45973283   2      49  H
   -0.18083985   17.25874767   11.68158428   2      50  H
   -0.23347345   18.80913929   10.76015558   2      51  H
    0.71297489    1.61624505    8.69695327   2      52  H
   -0.92730131    1.66466441    7.90271358   2      53  H
   -0.50135356    0.32608704    9.03524934   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   102
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55068

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1952    -5649.1881    -5649.1881  0.00899 -3.1269
   scf:    2    -5649.1954    -5649.1951    -5649.1951  0.00127 -3.1322
   scf:    3    -5649.1953    -5649.1945    -5649.1945  0.00094 -3.1312
   scf:    4    -5649.1952    -5649.1951    -5649.1951  0.00015 -3.1288
   scf:    5    -5649.1952    -5649.1951    -5649.1951  0.00004 -3.1288

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00004032
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1952

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.006575    0.008231   -0.004081
----------------------------------------
   Max    0.025963
   Res    0.007571    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.025963    constrained

Stress-tensor-Voigt (kbar):        0.00        0.01        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3463
Target enthalpy (eV/cell)    -5649.1952
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.419   0.748   0.168   0.529   0.195   0.705
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.369   0.757   0.221   0.564   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.547   0.454   0.710   0.452   0.477   0.247   0.493
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.686   0.493   0.464   0.251   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.519   0.492   0.559   0.736   0.590   0.410   0.244   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.394   0.580   0.379   0.705   0.267   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.496   0.698   0.623   0.487   0.254   0.307
              0.066   0.041   0.032   0.045   0.057
  10  3.905   0.371   0.588   0.316   0.608   0.392   0.575   0.343   0.530
              0.048   0.040   0.025   0.026   0.042
  11  3.806   0.303   0.602   0.133   0.695   0.507   0.726   0.265   0.454
              0.031   0.016   0.013   0.021   0.036
  12  3.772   0.281   0.614   0.274   0.682   0.358   0.631   0.254   0.550
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.129   0.690   0.545   0.739   0.255   0.420
              0.028   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.631   0.218   0.480   0.300   0.656
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.075   0.822   0.376   0.281   0.095   0.511   0.574   0.789
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.408   0.562   0.454   0.480   0.604   0.479   0.454   0.322
              0.030   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.608   0.443   0.254   0.625   0.513   0.625   0.301
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.299   0.611   0.327   0.344   0.608   0.595   0.560   0.309
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.290   0.606   0.362   0.377   0.654   0.570   0.535   0.296
              0.029   0.043   0.023   0.013   0.015
  20  3.811   0.302   0.601   0.469   0.271   0.628   0.492   0.613   0.311
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.373   0.590   0.271   0.428   0.590   0.608   0.504   0.336
              0.045   0.047   0.044   0.024   0.029
  22  3.937   0.406   0.569   0.453   0.501   0.555   0.478   0.419   0.374
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.408   0.412   0.434   0.532   0.487   0.462
              0.035   0.036   0.023   0.015   0.025
  24  3.799   0.309   0.603   0.387   0.387   0.528   0.549   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.430   0.408   0.558   0.517   0.501   0.382
              0.034   0.036   0.018   0.012   0.026
  26  3.810   0.304   0.600   0.438   0.471   0.459   0.512   0.449   0.451
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.281   0.498   0.518   0.597   0.436   0.410
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.107   0.210   0.174   0.743   0.639   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.156   0.881   0.131   0.234   0.126   0.716   0.614   0.730
              0.007   0.014   0.031   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.351   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.037
  40  1.177   0.751   0.339   0.023   0.024   0.040
  41  1.238   0.848   0.287   0.026   0.041   0.036
  42  1.237   0.838   0.294   0.032   0.035   0.037
  43  1.245   0.847   0.288   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.032   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.177   0.732   0.347   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.622   0.327   0.735   0.742   0.833   0.374   0.453   0.416   0.618
              0.027   0.016   0.022   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.386   1.357   1.662   0.960   0.045   0.036   0.129
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.371   1.068   1.427   1.552   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.979   1.363   1.709   0.116   0.039   0.003
              0.048   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    102
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72557697   10.27263971    8.95337340   1       1  C
    0.61980403    8.88244953    9.08394093   1       2  C
   -0.42091645   11.10178186    8.86979972   1       3  C
   -0.65314510    8.26913714    9.16901076   1       4  C
   -1.70721266   10.48347681    8.79374767   1       5  C
   -1.80503684    9.07804965    9.00257770   1       6  C
   -2.86955288   11.22864726    8.48155626   3       7  N
   -4.10140327   10.94894402    9.10836749   1       8  C
   -3.39408044    8.27157572    8.92122083   4       9  S
   -4.44838452    9.60754969    9.43322772   1      10  C
   -5.03608553   11.97366067    9.39465474   1      11  C
   -6.28386711   11.67005024    9.97318016   1      12  C
   -5.67814870    9.31685122   10.05684103   1      13  C
   -6.60733979   10.34474284   10.31385243   1      14  C
   -2.81334691   12.34585084    7.54730813   1      15  C
   -0.76135767    6.79341131    9.39509478   1      16  C
   -0.22383471    5.87277284    8.46853656   1      17  C
   -1.37575539    6.27840989   10.56619532   1      18  C
   -0.29043886    4.48266608    8.68856251   1      19  C
   -1.43862744    4.89960268   10.80110337   1      20  C
   -0.90260222    3.97860843    9.86133924   1      21  C
   -0.22859727   12.57847937    8.96064918   1      22  C
   -0.91493860   13.33674475    9.94201992   1      23  C
    0.71058653   13.25754530    8.14318060   1      24  C
   -0.68160557   14.71403288   10.10586530   1      25  C
    0.94650757   14.63130659    8.29114062   1      26  C
    0.25568115   15.38191329    9.27982862   1      27  C
    0.65545025   17.10850343    9.37419347   4      28  S
   -1.05612111    2.25971933   10.27943191   4      29  S
   -0.42481930   17.71651414   10.69862243   1      30  C
   -0.37006921    1.41118106    8.83029539   1      31  C
    1.71972561   10.75377185    8.99084319   2      32  H
    1.52567408    8.25963488    9.19178577   2      33  H
   -4.78473808   13.02279751    9.15806519   2      34  H
   -7.00577922   12.48462807   10.16694964   2      35  H
   -5.91401167    8.26846522   10.31180061   2      36  H
   -7.58021939   10.10450264   10.77720487   2      37  H
   -1.95872317   12.19361071    6.85589836   2      38  H
   -2.68071151   13.34616561    8.02574686   2      39  H
   -3.75520525   12.35542697    6.95335972   2      40  H
    0.24833787    6.25218491    7.54450379   2      41  H
   -1.79660325    6.98023614   11.31024497   2      42  H
    0.13604424    3.80009424    7.93523501   2      43  H
   -1.91373113    4.52067513   11.72390442   2      44  H
   -1.63273165   12.82446239   10.61107640   2      45  H
    1.25675930   12.69524586    7.36343490   2      46  H
   -1.22634748   15.25511529   10.89849717   2      47  H
    1.68020325   15.13627089    7.63371363   2      48  H
   -1.49910014   17.56022584   10.45856715   2      49  H
   -0.18068235   17.25717051   11.68141479   2      50  H
   -0.23243030   18.80847256   10.76100008   2      51  H
    0.71407617    1.61852157    8.69679317   2      52  H
   -0.92721078    1.66619401    7.90258708   2      53  H
   -0.49912205    0.32682486    9.03391242   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   103
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55048

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1950    -5649.1835    -5649.1835  0.00116 -3.1202
   scf:    2    -5649.1955    -5649.1947    -5649.1947  0.00223 -3.1258
   scf:    3    -5649.1949    -5649.1891    -5649.1891  0.00068 -3.1227
   scf:    4    -5649.1949    -5649.1945    -5649.1945  0.00024 -3.1233
   scf:    5    -5649.1949    -5649.1948    -5649.1948  0.00008 -3.1227

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00007982
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1949

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.002268    0.008568   -0.002381
----------------------------------------
   Max    0.074460
   Res    0.021098    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.074460    constrained

Stress-tensor-Voigt (kbar):        0.00        0.01        0.01        0.00       -0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.4038
Target enthalpy (eV/cell)    -5649.1949
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.420   0.748   0.168   0.529   0.195   0.705
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.370   0.757   0.220   0.564   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.710   0.453   0.477   0.247   0.493
              0.050   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.686   0.493   0.464   0.251   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.519   0.492   0.559   0.736   0.590   0.410   0.244   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.394   0.580   0.379   0.704   0.267   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.113   0.510   0.496   0.495   0.699   0.623   0.487   0.254   0.307
              0.066   0.041   0.032   0.045   0.057
  10  3.905   0.372   0.588   0.317   0.609   0.392   0.575   0.343   0.530
              0.048   0.040   0.025   0.026   0.042
  11  3.806   0.303   0.602   0.133   0.695   0.507   0.727   0.266   0.455
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.613   0.274   0.682   0.358   0.630   0.254   0.550
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.299   0.603   0.129   0.689   0.545   0.739   0.256   0.420
              0.027   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.630   0.219   0.480   0.301   0.656
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.075   0.822   0.376   0.281   0.095   0.511   0.575   0.789
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.408   0.562   0.454   0.480   0.604   0.479   0.454   0.322
              0.030   0.050   0.041   0.024   0.031
  17  3.801   0.301   0.608   0.444   0.254   0.624   0.512   0.625   0.302
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.299   0.611   0.327   0.344   0.608   0.596   0.560   0.309
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.289   0.606   0.362   0.379   0.653   0.570   0.534   0.297
              0.029   0.043   0.023   0.013   0.015
  20  3.811   0.301   0.601   0.469   0.272   0.627   0.492   0.613   0.312
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.374   0.590   0.272   0.429   0.591   0.608   0.503   0.335
              0.045   0.047   0.044   0.024   0.029
  22  3.937   0.407   0.569   0.453   0.501   0.555   0.478   0.419   0.374
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.305   0.614   0.408   0.413   0.434   0.532   0.486   0.462
              0.035   0.037   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.386   0.388   0.527   0.550   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.430   0.408   0.558   0.517   0.501   0.383
              0.034   0.036   0.018   0.012   0.026
  26  3.810   0.304   0.600   0.439   0.473   0.458   0.512   0.448   0.452
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.375   0.589   0.281   0.499   0.518   0.597   0.435   0.410
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.107   0.210   0.174   0.743   0.639   0.678
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.156   0.881   0.131   0.234   0.126   0.717   0.614   0.730
              0.007   0.014   0.031   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.351   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.037
  40  1.177   0.752   0.339   0.023   0.024   0.040
  41  1.238   0.849   0.287   0.026   0.041   0.037
  42  1.237   0.838   0.294   0.033   0.035   0.037
  43  1.245   0.846   0.288   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.032   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.177   0.732   0.347   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.327   0.735   0.742   0.833   0.375   0.453   0.416   0.618
              0.027   0.016   0.022   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.386   1.357   1.662   0.960   0.045   0.036   0.129
              0.085   0.033   0.029   0.050   0.061
  28  6.072   1.250   0.371   1.068   1.427   1.552   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.074   1.251   0.371   0.980   1.363   1.709   0.115   0.038   0.003
              0.048   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    103
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72611092   10.27225879    8.95260654   1       1  C
    0.62022865    8.88193692    9.08245269   1       2  C
   -0.42039767   11.10153722    8.86954016   1       3  C
   -0.65277384    8.26927640    9.16943877   1       4  C
   -1.70761088   10.48425223    8.79472499   1       5  C
   -1.80507130    9.07863220    9.00333475   1       6  C
   -2.87037961   11.22928997    8.48326925   3       7  N
   -4.10202326   10.94921386    9.10888826   1       8  C
   -3.39437773    8.27166991    8.92255384   4       9  S
   -4.44825912    9.60838872    9.43416928   1      10  C
   -5.03727861   11.97384516    9.39387388   1      11  C
   -6.28580231   11.66917652    9.97126928   1      12  C
   -5.67802271    9.31670182   10.05633556   1      13  C
   -6.60844346   10.34392359   10.31209892   1      14  C
   -2.81412810   12.34631973    7.54823056   1      15  C
   -0.76162109    6.79395181    9.39596377   1      16  C
   -0.22412121    5.87322476    8.46914634   1      17  C
   -1.37419163    6.27867958   10.56778226   1      18  C
   -0.29108571    4.48322883    8.68884110   1      19  C
   -1.43686391    4.89911898   10.80157838   1      20  C
   -0.90103432    3.97852293    9.86133050   1      21  C
   -0.22703571   12.57853108    8.96102906   1      22  C
   -0.91309481   13.33550366    9.94234834   1      23  C
    0.71124447   13.25786061    8.14289966   1      24  C
   -0.67975985   14.71292578   10.10679483   1      25  C
    0.94700732   14.63199220    8.29179519   1      26  C
    0.25628765   15.38185550    9.28022661   1      27  C
    0.65479825   17.10882086    9.37426849   4      28  S
   -1.05661143    2.26041501   10.27922106   4      29  S
   -0.42526215   17.71695286   10.69876661   1      30  C
   -0.37101100    1.41024140    8.83089877   1      31  C
    1.71952865   10.75420129    8.98915275   2      32  H
    1.52577022    8.25830600    9.18965118   2      33  H
   -4.78724985   13.02250660    9.15525331   2      34  H
   -7.00689795   12.48345065   10.16485295   2      35  H
   -5.91364415    8.26745663   10.31053316   2      36  H
   -7.58173441   10.10346235   10.77437884   2      37  H
   -1.95945204   12.19314173    6.85630158   2      38  H
   -2.68080160   13.34618048    8.02680851   2      39  H
   -3.75614066   12.35641585    6.95499293   2      40  H
    0.24647509    6.25323089    7.54393691   2      41  H
   -1.79591573    6.97974953   11.31159080   2      42  H
    0.13391699    3.80033669    7.93403985   2      43  H
   -1.91064083    4.51972866   11.72569963   2      44  H
   -1.63014357   12.82407643   10.61195036   2      45  H
    1.25738328   12.69627408    7.36243934   2      46  H
   -1.22431212   15.25460863   10.89917047   2      47  H
    1.67857087   15.13772071    7.63339631   2      48  H
   -1.49924936   17.55990760   10.45952694   2      49  H
   -0.18081203   17.25846910   11.68155434   2      50  H
   -0.23328920   18.80902153   10.76030474   2      51  H
    0.71316940    1.61664714    8.69692499   2      52  H
   -0.92728532    1.66493457    7.90269124   2      53  H
   -0.50095942    0.32621736    9.03501321   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   104
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55065

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1953    -5649.2043    -5649.2043  0.00093 -3.1291
   scf:    2    -5649.1957    -5649.1950    -5649.1950  0.00191 -3.1253
   scf:    3    -5649.1952    -5649.2002    -5649.2002  0.00059 -3.1275
   scf:    4    -5649.1952    -5649.1953    -5649.1953  0.00019 -3.1272
   scf:    5    -5649.1952    -5649.1952    -5649.1952  0.00006 -3.1274

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00006012
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1952

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.006073    0.010509   -0.005022
----------------------------------------
   Max    0.031967
   Res    0.009202    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.031967    constrained

Stress-tensor-Voigt (kbar):        0.00        0.01        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3615
Target enthalpy (eV/cell)    -5649.1952
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.419   0.748   0.168   0.529   0.195   0.705
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.369   0.757   0.221   0.564   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.547   0.454   0.710   0.452   0.477   0.247   0.493
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.686   0.493   0.464   0.251   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.519   0.492   0.559   0.736   0.590   0.410   0.244   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.394   0.580   0.379   0.705   0.267   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.496   0.699   0.623   0.487   0.254   0.307
              0.066   0.041   0.032   0.045   0.057
  10  3.905   0.371   0.588   0.317   0.608   0.392   0.575   0.343   0.530
              0.048   0.040   0.025   0.026   0.042
  11  3.806   0.303   0.602   0.133   0.695   0.507   0.726   0.265   0.454
              0.031   0.016   0.013   0.021   0.036
  12  3.772   0.281   0.614   0.274   0.682   0.358   0.631   0.254   0.550
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.129   0.690   0.545   0.739   0.255   0.420
              0.028   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.631   0.219   0.480   0.300   0.656
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.075   0.822   0.376   0.281   0.095   0.511   0.574   0.789
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.408   0.562   0.454   0.480   0.604   0.479   0.454   0.322
              0.030   0.050   0.041   0.024   0.031
  17  3.801   0.301   0.608   0.443   0.254   0.625   0.512   0.625   0.301
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.299   0.611   0.327   0.344   0.608   0.595   0.560   0.309
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.290   0.606   0.362   0.378   0.654   0.570   0.535   0.296
              0.029   0.043   0.023   0.013   0.015
  20  3.811   0.302   0.601   0.469   0.271   0.628   0.492   0.613   0.311
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.373   0.590   0.271   0.428   0.590   0.608   0.504   0.336
              0.045   0.047   0.044   0.024   0.029
  22  3.937   0.406   0.569   0.453   0.501   0.555   0.478   0.419   0.374
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.408   0.412   0.434   0.532   0.487   0.462
              0.035   0.036   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.387   0.387   0.528   0.549   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.430   0.408   0.558   0.517   0.501   0.383
              0.034   0.036   0.018   0.012   0.026
  26  3.810   0.304   0.600   0.438   0.472   0.459   0.512   0.449   0.452
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.375   0.589   0.281   0.498   0.518   0.597   0.436   0.410
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.107   0.210   0.174   0.743   0.639   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.156   0.881   0.131   0.234   0.126   0.716   0.614   0.730
              0.007   0.014   0.031   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.351   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.037
  40  1.177   0.751   0.339   0.023   0.024   0.040
  41  1.238   0.849   0.287   0.026   0.041   0.036
  42  1.237   0.838   0.294   0.032   0.035   0.037
  43  1.245   0.847   0.288   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.032   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.177   0.732   0.347   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.622   0.327   0.735   0.742   0.833   0.374   0.453   0.416   0.618
              0.027   0.016   0.022   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.386   1.357   1.662   0.960   0.045   0.036   0.129
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.371   1.068   1.427   1.552   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.074   1.251   0.371   0.979   1.363   1.709   0.116   0.039   0.003
              0.048   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

cgvc: Finished line minimization   43.  Mean atomic displacement =    0.0033

                     ====================================
                        Begin CG opt. move =    104
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72623560   10.27219304    8.95344456   1       1  C
    0.61965598    8.88265905    9.08379197   1       2  C
   -0.42062370   11.10110169    8.86994205   1       3  C
   -0.65285133    8.26874749    9.16928773   1       4  C
   -1.70755143   10.48356564    8.79380723   1       5  C
   -1.80507721    9.07828270    9.00281124   1       6  C
   -2.87075314   11.22871387    8.48212270   3       7  N
   -4.10139766   10.94883097    9.10861411   1       8  C
   -3.39417527    8.27108312    8.92151465   4       9  S
   -4.44833653    9.60874674    9.43334325   1      10  C
   -5.03586679   11.97440257    9.39440809   1      11  C
   -6.28427139   11.67033277    9.97333061   1      12  C
   -5.67735905    9.31723518   10.05664153   1      13  C
   -6.60760781   10.34462618   10.31394897   1      14  C
   -2.81336791   12.34605138    7.54733669   1      15  C
   -0.76153542    6.79322980    9.39515670   1      16  C
   -0.22373866    5.87217705    8.46915790   1      17  C
   -1.37566269    6.27906143   10.56623768   1      18  C
   -0.29082750    4.48287903    8.68947424   1      19  C
   -1.43897638    4.89951419   10.80086833   1      20  C
   -0.90203024    3.97915373    9.86095641   1      21  C
   -0.22830463   12.57924266    8.96123533   1      22  C
   -0.91484665   13.33616007    9.94162194   1      23  C
    0.71069888   13.25747876    8.14337179   1      24  C
   -0.68121947   14.71375148   10.10547356   1      25  C
    0.94684277   14.63159512    8.29164774   1      26  C
    0.25597684   15.38203478    9.27926918   1      27  C
    0.65526051   17.10834424    9.37411104   4      28  S
   -1.05642368    2.25968129   10.27931644   4      29  S
   -0.42483867   17.71633070   10.69854081   1      30  C
   -0.37018281    1.41129049    8.83034989   1      31  C
    1.71997054   10.75360603    8.99068751   2      32  H
    1.52558208    8.25978641    9.19137539   2      33  H
   -4.78482670   13.02241160    9.15803118   2      34  H
   -7.00556858   12.48446852   10.16678664   2      35  H
   -5.91400839    8.26785548   10.31169296   2      36  H
   -7.58033122   10.10448024   10.77706180   2      37  H
   -1.95866889   12.19384043    6.85568755   2      38  H
   -2.68103585   13.34561194    8.02602284   2      39  H
   -3.75512549   12.35548277    6.95321356   2      40  H
    0.24845022    6.25219057    7.54391702   2      41  H
   -1.79676921    6.97965060   11.30964195   2      42  H
    0.13627996    3.79976166    7.93497880   2      43  H
   -1.91359946    4.52047542   11.72423853   2      44  H
   -1.63283779   12.82479036   10.61089415   2      45  H
    1.25676640   12.69542210    7.36315717   2      46  H
   -1.22623247   15.25546678   10.89823316   2      47  H
    1.67945424   15.13630167    7.63426808   2      48  H
   -1.49928176   17.56039258   10.45872044   2      49  H
   -0.18069559   17.25704722   11.68126481   2      50  H
   -0.23240403   18.80839050   10.76106342   2      51  H
    0.71389460    1.61871644    8.69675508   2      52  H
   -0.92704293    1.66606428    7.90241616   2      53  H
   -0.49912892    0.32692462    9.03388254   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   105
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55056

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1955    -5649.1886    -5649.1886  0.00100 -3.1234
   scf:    2    -5649.1958    -5649.1952    -5649.1952  0.00248 -3.1309
   scf:    3    -5649.1954    -5649.1917    -5649.1917  0.00071 -3.1265
   scf:    4    -5649.1954    -5649.1951    -5649.1951  0.00024 -3.1251
   scf:    5    -5649.1954    -5649.1953    -5649.1953  0.00006 -3.1250

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005507
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1954

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.003156    0.011265   -0.003880
----------------------------------------
   Max    0.031024
   Res    0.010533    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.031024    constrained

Stress-tensor-Voigt (kbar):        0.00        0.01        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3762
Target enthalpy (eV/cell)    -5649.1954
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.420   0.748   0.168   0.529   0.195   0.705
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.370   0.757   0.220   0.564   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.453   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.493   0.464   0.250   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.519   0.492   0.559   0.736   0.590   0.410   0.244   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.394   0.580   0.379   0.704   0.267   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.495   0.698   0.624   0.487   0.254   0.307
              0.066   0.041   0.033   0.045   0.057
  10  3.905   0.371   0.588   0.317   0.608   0.392   0.575   0.344   0.530
              0.048   0.040   0.025   0.026   0.042
  11  3.806   0.303   0.603   0.133   0.695   0.507   0.727   0.265   0.455
              0.031   0.016   0.013   0.021   0.036
  12  3.772   0.281   0.614   0.274   0.682   0.358   0.631   0.254   0.550
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.129   0.689   0.545   0.738   0.256   0.420
              0.028   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.631   0.219   0.480   0.300   0.656
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.075   0.822   0.376   0.280   0.095   0.511   0.575   0.789
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.408   0.562   0.454   0.480   0.604   0.479   0.454   0.323
              0.030   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.608   0.444   0.255   0.624   0.512   0.625   0.301
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.299   0.611   0.327   0.344   0.607   0.596   0.561   0.310
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.290   0.606   0.362   0.378   0.653   0.570   0.534   0.297
              0.029   0.043   0.023   0.013   0.015
  20  3.810   0.301   0.601   0.470   0.271   0.627   0.492   0.613   0.311
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.374   0.590   0.272   0.429   0.591   0.607   0.504   0.336
              0.045   0.047   0.044   0.024   0.029
  22  3.937   0.406   0.569   0.453   0.501   0.555   0.478   0.419   0.374
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.408   0.412   0.433   0.532   0.487   0.463
              0.035   0.036   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.386   0.387   0.528   0.549   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.430   0.409   0.558   0.517   0.500   0.383
              0.034   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.439   0.472   0.458   0.512   0.449   0.453
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.281   0.498   0.517   0.597   0.436   0.411
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.107   0.210   0.174   0.743   0.639   0.678
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.156   0.881   0.131   0.234   0.126   0.717   0.614   0.730
              0.007   0.014   0.031   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.847   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.241   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.351   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.037
  40  1.177   0.752   0.339   0.023   0.024   0.040
  41  1.238   0.849   0.287   0.026   0.041   0.036
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.846   0.288   0.036   0.037   0.037
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.032   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.177   0.732   0.347   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.327   0.735   0.742   0.833   0.374   0.453   0.416   0.618
              0.027   0.016   0.022   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.386   1.357   1.663   0.960   0.045   0.036   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.068   1.427   1.552   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.075   1.251   0.371   0.979   1.363   1.709   0.115   0.038   0.003
              0.048   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    105
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72622648   10.27219785    8.95338330   1       1  C
    0.61969784    8.88260626    9.08369406   1       2  C
   -0.42060717   11.10113353    8.86991267   1       3  C
   -0.65284566    8.26878616    9.16929878   1       4  C
   -1.70755577   10.48361584    8.79387433   1       5  C
   -1.80507678    9.07830825    9.00284952   1       6  C
   -2.87072583   11.22875599    8.48220653   3       7  N
   -4.10144340   10.94885896    9.10863415   1       8  C
   -3.39419008    8.27112602    8.92159063   4       9  S
   -4.44833087    9.60872056    9.43340364   1      10  C
   -5.03597001   11.97436182    9.39436903   1      11  C
   -6.28438332   11.67024823    9.97317991   1      12  C
   -5.67740757    9.31719619   10.05661916   1      13  C
   -6.60766890   10.34457482   10.31381371   1      14  C
   -2.81342349   12.34607100    7.54740204   1      15  C
   -0.76154168    6.79328259    9.39521570   1      16  C
   -0.22376663    5.87225365    8.46915706   1      17  C
   -1.37555514    6.27903351   10.56635061   1      18  C
   -0.29084637    4.48290460    8.68942795   1      19  C
   -1.43882193    4.89948530   10.80092024   1      20  C
   -0.90195742    3.97910761    9.86098376   1      21  C
   -0.22821186   12.57919064    8.96122025   1      22  C
   -0.91471857   13.33611208    9.94167504   1      23  C
    0.71073877   13.25750668    8.14333727   1      24  C
   -0.68111276   14.71369111   10.10557015   1      25  C
    0.94685480   14.63162415    8.29165852   1      26  C
    0.25599956   15.38202167    9.27933918   1      27  C
    0.65522671   17.10837908    9.37412255   4      28  S
   -1.05643741    2.25973494   10.27930947   4      29  S
   -0.42486963   17.71637619   10.69855731   1      30  C
   -0.37024336    1.41121379    8.83039002   1      31  C
    1.71993823   10.75364955    8.99057530   2      32  H
    1.52559583    8.25967817    9.19124933   2      33  H
   -4.78500386   13.02241855    9.15782809   2      34  H
   -7.00566577   12.48439410   10.16664527   2      35  H
   -5.91398176    8.26782632   10.31160817   2      36  H
   -7.58043381   10.10440582   10.77686565   2      37  H
   -1.95872615   12.19378935    6.85573244   2      38  H
   -2.68101872   13.34565351    8.02608028   2      39  H
   -3.75519971   12.35555099    6.95334365   2      40  H
    0.24830582    6.25226663    7.54391847   2      41  H
   -1.79670681    6.97965783   11.30978443   2      42  H
    0.13610720    3.79980370    7.93491015   2      43  H
   -1.91338316    4.52042082   11.72434535   2      44  H
   -1.63264081   12.82473816   10.61097137   2      45  H
    1.25681150   12.69548439    7.36310469   2      46  H
   -1.22609208   15.25540404   10.89830169   2      47  H
    1.67938965   15.13640542    7.63420434   2      48  H
   -1.49927939   17.56035712   10.45877941   2      49  H
   -0.18070410   17.25715117   11.68128598   2      50  H
   -0.23246875   18.80843663   10.76100795   2      51  H
    0.71384158    1.61856515    8.69676750   2      52  H
   -0.92706065    1.66598169    7.90243627   2      53  H
   -0.49926274    0.32687291    9.03396520   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   106
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55056

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1954    -5649.1959    -5649.1959  0.00012 -3.1266
   scf:    2    -5649.1954    -5649.1954    -5649.1954  0.00036 -3.1226
   scf:    3    -5649.1954    -5649.1957    -5649.1957  0.00008 -3.1255

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00007817
SCF cycle converged after    3 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1954

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.004672    0.008752   -0.004723
----------------------------------------
   Max    0.028581
   Res    0.009670    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.028581    constrained

Stress-tensor-Voigt (kbar):        0.00        0.01        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3707
Target enthalpy (eV/cell)    -5649.1954
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.420   0.748   0.168   0.529   0.195   0.705
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.370   0.757   0.220   0.564   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.453   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.493   0.464   0.250   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.519   0.492   0.559   0.736   0.590   0.410   0.244   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.394   0.580   0.379   0.704   0.267   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.495   0.698   0.624   0.487   0.254   0.307
              0.066   0.041   0.033   0.045   0.057
  10  3.905   0.371   0.588   0.317   0.608   0.392   0.575   0.344   0.530
              0.048   0.040   0.025   0.026   0.042
  11  3.806   0.303   0.603   0.133   0.695   0.507   0.727   0.265   0.455
              0.031   0.016   0.013   0.021   0.036
  12  3.772   0.281   0.614   0.274   0.682   0.358   0.631   0.254   0.550
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.129   0.689   0.545   0.738   0.256   0.420
              0.028   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.631   0.219   0.480   0.300   0.656
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.075   0.822   0.376   0.280   0.095   0.511   0.575   0.789
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.408   0.562   0.454   0.480   0.604   0.479   0.454   0.323
              0.030   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.608   0.444   0.255   0.624   0.512   0.625   0.301
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.299   0.611   0.327   0.344   0.607   0.596   0.561   0.310
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.290   0.606   0.362   0.378   0.653   0.570   0.534   0.297
              0.029   0.043   0.023   0.013   0.015
  20  3.811   0.302   0.601   0.470   0.271   0.627   0.492   0.613   0.311
              0.033   0.037   0.024   0.011   0.019
  21  3.891   0.374   0.590   0.272   0.429   0.590   0.607   0.504   0.336
              0.045   0.047   0.044   0.024   0.029
  22  3.937   0.406   0.569   0.453   0.501   0.555   0.478   0.419   0.374
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.408   0.412   0.433   0.532   0.487   0.463
              0.035   0.036   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.386   0.387   0.528   0.549   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.430   0.409   0.558   0.517   0.500   0.383
              0.034   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.439   0.472   0.458   0.512   0.449   0.453
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.281   0.498   0.517   0.597   0.436   0.411
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.107   0.210   0.174   0.743   0.639   0.678
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.156   0.881   0.131   0.234   0.126   0.717   0.614   0.730
              0.007   0.014   0.031   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.241   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.351   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.037
  40  1.177   0.752   0.339   0.023   0.024   0.040
  41  1.238   0.849   0.287   0.026   0.041   0.036
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.846   0.288   0.036   0.037   0.037
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.032   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.177   0.732   0.347   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.327   0.735   0.742   0.833   0.374   0.453   0.416   0.618
              0.027   0.016   0.022   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.386   1.357   1.663   0.960   0.045   0.036   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.068   1.427   1.552   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.075   1.251   0.371   0.979   1.363   1.709   0.115   0.038   0.003
              0.048   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

cgvc: Finished line minimization   44.  Mean atomic displacement =    0.0031

                     ====================================
                        Begin CG opt. move =    106
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72657929   10.27260822    8.95431391   1       1  C
    0.61928759    8.88248947    9.08478637   1       2  C
   -0.42057470   11.10110952    8.87033584   1       3  C
   -0.65270797    8.26821804    9.16930011   1       4  C
   -1.70795828   10.48341586    8.79315413   1       5  C
   -1.80511781    9.07768187    9.00244797   1       6  C
   -2.87087242   11.22811281    8.48141632   3       7  N
   -4.10132581   10.94931038    9.10843002   1       8  C
   -3.39440357    8.27057271    8.92089745   4       9  S
   -4.44806363    9.60896321    9.43274788   1      10  C
   -5.03497127   11.97442858    9.39528949   1      11  C
   -6.28309731   11.67103218    9.97505098   1      12  C
   -5.67687222    9.31776431   10.05712768   1      13  C
   -6.60638246   10.34560647   10.31528782   1      14  C
   -2.81345753   12.34570973    7.54651358   1      15  C
   -0.76170628    6.79301768    9.39450321   1      16  C
   -0.22286669    5.87169831    8.46890481   1      17  C
   -1.37667142    6.27904762   10.56490956   1      18  C
   -0.29039057    4.48204014    8.68980314   1      19  C
   -1.44086664    4.89999727   10.79948297   1      20  C
   -0.90279553    3.97903039    9.86120624   1      21  C
   -0.22900500   12.57922008    8.96155567   1      22  C
   -0.91660997   13.33646792    9.94103205   1      23  C
    0.71034299   13.25726813    8.14379871   1      24  C
   -0.68237117   14.71428887   10.10431357   1      25  C
    0.94691247   14.63124031    8.29197942   1      26  C
    0.25556770   15.38207261    9.27838491   1      27  C
    0.65558461   17.10808015    9.37387511   4      28  S
   -1.05647436    2.25974530   10.27915358   4      29  S
   -0.42473591   17.71572006   10.69838588   1      30  C
   -0.36957229    1.41211392    8.82994437   1      31  C
    1.72041998   10.75301585    8.99191250   2      32  H
    1.52538076    8.26102233    9.19260172   2      33  H
   -4.78261701   13.02273944    9.16014815   2      34  H
   -7.00415307   12.48529264   10.16842433   2      35  H
   -5.91408747    8.26814802   10.31243795   2      36  H
   -7.57933613   10.10530595   10.77936778   2      37  H
   -1.95771357   12.19446993    6.85494683   2      38  H
   -2.68145319   13.34492966    8.02566413   2      39  H
   -3.75404053   12.35480033    6.95166040   2      40  H
    0.24999262    6.25107960    7.54396881   2      41  H
   -1.79794810    6.97967413   11.30784404   2      42  H
    0.13820283    3.79932019    7.93608583   2      43  H
   -1.91622518    4.52085514   11.72348308   2      44  H
   -1.63505705   12.82582444   10.60962730   2      45  H
    1.25621132   12.69477991    7.36367070   2      46  H
   -1.22758318   15.25634626   10.89683567   2      47  H
    1.67984829   15.13526000    7.63522371   2      48  H
   -1.49910519   17.56093809   10.45823243   2      49  H
   -0.18069996   17.25577568   11.68075557   2      50  H
   -0.23158660   18.80766836   10.76174232   2      51  H
    0.71434743    1.62065318    8.69653160   2      52  H
   -0.92662792    1.66693430    7.90208171   2      53  H
   -0.49751208    0.32769842    9.03282864   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   107
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55048

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1957    -5649.1978    -5649.1978  0.00076 -3.1322
   scf:    2    -5649.1959    -5649.1956    -5649.1956  0.00107 -3.1270
   scf:    3    -5649.1957    -5649.1966    -5649.1966  0.00039 -3.1300
   scf:    4    -5649.1957    -5649.1957    -5649.1957  0.00011 -3.1317
   scf:    5    -5649.1957    -5649.1956    -5649.1956  0.00006 -3.1303

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005729
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1957

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.002251    0.010947   -0.002018
----------------------------------------
   Max    0.027009
   Res    0.009032    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.027009    constrained

Stress-tensor-Voigt (kbar):        0.00        0.01        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3682
Target enthalpy (eV/cell)    -5649.1957
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.420   0.748   0.167   0.529   0.195   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.370   0.757   0.219   0.564   0.197   0.668
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.453   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.686   0.493   0.464   0.251   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.519   0.492   0.559   0.737   0.590   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.379   0.705   0.267   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.510   0.496   0.495   0.698   0.624   0.487   0.255   0.307
              0.066   0.042   0.033   0.045   0.057
  10  3.906   0.372   0.588   0.317   0.609   0.392   0.575   0.343   0.529
              0.048   0.040   0.025   0.026   0.042
  11  3.806   0.303   0.603   0.133   0.695   0.507   0.727   0.265   0.455
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.274   0.682   0.358   0.631   0.254   0.549
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.129   0.689   0.545   0.738   0.256   0.420
              0.028   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.630   0.220   0.480   0.301   0.655
              0.034   0.031   0.008   0.013   0.041
  15  3.529  -0.075   0.822   0.376   0.280   0.095   0.510   0.575   0.789
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.408   0.562   0.454   0.480   0.604   0.479   0.454   0.323
              0.031   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.608   0.444   0.255   0.624   0.512   0.624   0.302
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.298   0.612   0.327   0.344   0.607   0.596   0.560   0.310
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.290   0.606   0.363   0.379   0.652   0.570   0.534   0.298
              0.029   0.043   0.023   0.013   0.015
  20  3.811   0.302   0.601   0.470   0.272   0.627   0.492   0.612   0.312
              0.033   0.037   0.023   0.010   0.019
  21  3.891   0.374   0.590   0.272   0.429   0.590   0.608   0.503   0.336
              0.045   0.047   0.044   0.024   0.030
  22  3.937   0.406   0.569   0.453   0.502   0.555   0.478   0.419   0.374
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.408   0.413   0.432   0.532   0.486   0.463
              0.035   0.036   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.386   0.387   0.528   0.549   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.430   0.409   0.558   0.517   0.500   0.383
              0.034   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.439   0.472   0.457   0.512   0.449   0.453
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.281   0.498   0.517   0.597   0.435   0.411
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.107   0.210   0.174   0.743   0.639   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.156   0.882   0.131   0.234   0.126   0.717   0.614   0.729
              0.007   0.014   0.031   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.034   0.033
  36  1.241   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.351   0.023   0.025   0.041
  39  1.183   0.730   0.358   0.029   0.030   0.037
  40  1.177   0.751   0.339   0.023   0.024   0.040
  41  1.238   0.849   0.287   0.026   0.041   0.036
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.846   0.288   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.032   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.177   0.732   0.347   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.622   0.327   0.735   0.743   0.832   0.374   0.453   0.416   0.618
              0.027   0.016   0.023   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.240   0.386   1.356   1.663   0.960   0.045   0.036   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.069   1.427   1.552   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.075   1.251   0.371   0.980   1.363   1.709   0.115   0.038   0.003
              0.048   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    107
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72714377   10.27326483    8.95580289   1       1  C
    0.61863118    8.88230260    9.08653407   1       2  C
   -0.42052274   11.10107111    8.87101290   1       3  C
   -0.65248766    8.26730905    9.16930225   1       4  C
   -1.70860230   10.48309590    8.79200180   1       5  C
   -1.80518346    9.07667966    9.00180550   1       6  C
   -2.87110696   11.22708373    8.48015198   3       7  N
   -4.10113768   10.95003265    9.10810340   1       8  C
   -3.39474516    8.26968741    8.91978837   4       9  S
   -4.44763604    9.60935144    9.43169865   1      10  C
   -5.03337330   11.97453539    9.39676223   1      11  C
   -6.28103971   11.67228648    9.97804469   1      12  C
   -5.67601566    9.31867330   10.05794130   1      13  C
   -6.60432416   10.34725711   10.31764641   1      14  C
   -2.81351199   12.34513170    7.54509203   1      15  C
   -0.76196964    6.79259382    9.39336323   1      16  C
   -0.22142680    5.87080977    8.46850122   1      17  C
   -1.37845749    6.27907019   10.56260389   1      18  C
   -0.28966128    4.48065699    8.69040345   1      19  C
   -1.44413816    4.90081642   10.79718332   1      20  C
   -0.90413650    3.97890684    9.86156221   1      21  C
   -0.23027404   12.57926719    8.96209235   1      22  C
   -0.91963620   13.33703727    9.94000326   1      23  C
    0.70970974   13.25688645    8.14453701   1      24  C
   -0.68438464   14.71524529   10.10230303   1      25  C
    0.94700474   14.63062615    8.29249285   1      26  C
    0.25487673   15.38215410    9.27685809   1      27  C
    0.65615726   17.10760186    9.37347922   4      28  S
   -1.05653349    2.25976188   10.27890415   4      29  S
   -0.42452195   17.71467025   10.69811159   1      30  C
   -0.36849858    1.41355413    8.82923135   1      31  C
    1.72119078   10.75200194    8.99405203   2      32  H
    1.52503664    8.26317298    9.19476555   2      33  H
   -4.77879805   13.02325287    9.16386024   2      34  H
   -7.00173275   12.48673030   10.17127083   2      35  H
   -5.91425660    8.26866274   10.31376561   2      36  H
   -7.57757984   10.10674617   10.78337119   2      37  H
   -1.95609345   12.19555885    6.85368986   2      38  H
   -2.68214835   13.34377152    8.02499829   2      39  H
   -3.75218585   12.35359928    6.94896720   2      40  H
    0.25269150    6.24918036    7.54404935   2      41  H
   -1.79993416    6.97970022   11.30473941   2      42  H
    0.14155584    3.79854657    7.93796690   2      43  H
   -1.92077242    4.52155006   11.72210345   2      44  H
   -1.63892302   12.82756247   10.60747677   2      45  H
    1.25525102   12.69365274    7.36457633   2      46  H
   -1.22996894   15.25785380   10.89449003   2      47  H
    1.68058212   15.13342734    7.63685471   2      48  H
   -1.49882648   17.56186764   10.45735726   2      49  H
   -0.18069334   17.25357489   11.67990691   2      50  H
   -0.23017515   18.80643913   10.76291731   2      51  H
    0.71515677    1.62399403    8.69615417   2      52  H
   -0.92593556    1.66845848    7.90151441   2      53  H
   -0.49471100    0.32901923    9.03101014   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   108
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55010

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1955    -5649.1986    -5649.1986  0.00294 -3.1425
   scf:    2    -5649.1960    -5649.1951    -5649.1951  0.00178 -3.1306
   scf:    3    -5649.1954    -5649.1968    -5649.1968  0.00135 -3.1371
   scf:    4    -5649.1954    -5649.1954    -5649.1954  0.00019 -3.1408
   scf:    5    -5649.1953    -5649.1953    -5649.1953  0.00010 -3.1387
   scf:    6    -5649.1953    -5649.1953    -5649.1953  0.00008 -3.1385

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008463
SCF cycle converged after    6 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1953

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.001320    0.005467   -0.001467
----------------------------------------
   Max    0.073920
   Res    0.024782    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.073920    constrained

Stress-tensor-Voigt (kbar):        0.00        0.01        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3571
Target enthalpy (eV/cell)    -5649.1953
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.420   0.749   0.166   0.528   0.195   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.371   0.757   0.218   0.563   0.197   0.669
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.439   0.546   0.454   0.710   0.453   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.430   0.549   0.471   0.686   0.493   0.464   0.251   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.149   0.520   0.492   0.559   0.737   0.590   0.409   0.243   0.357
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.379   0.705   0.267   0.557   0.268   0.609
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.509   0.496   0.495   0.697   0.624   0.488   0.255   0.307
              0.066   0.042   0.033   0.045   0.057
  10  3.906   0.372   0.588   0.317   0.609   0.393   0.575   0.343   0.529
              0.048   0.040   0.025   0.026   0.042
  11  3.806   0.303   0.602   0.133   0.695   0.506   0.727   0.265   0.455
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.274   0.682   0.358   0.631   0.254   0.549
              0.046   0.024   0.017   0.016   0.027
  13  3.807   0.301   0.602   0.130   0.689   0.546   0.737   0.256   0.419
              0.028   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.629   0.221   0.480   0.301   0.654
              0.034   0.031   0.008   0.013   0.041
  15  3.529  -0.075   0.822   0.377   0.279   0.095   0.510   0.576   0.789
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.408   0.562   0.454   0.481   0.604   0.479   0.454   0.323
              0.031   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.608   0.444   0.255   0.624   0.512   0.624   0.302
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.298   0.612   0.326   0.344   0.606   0.597   0.560   0.311
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.290   0.606   0.363   0.380   0.651   0.570   0.533   0.299
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.302   0.600   0.470   0.273   0.626   0.492   0.611   0.312
              0.033   0.037   0.023   0.010   0.020
  21  3.891   0.373   0.590   0.271   0.429   0.589   0.608   0.503   0.337
              0.045   0.047   0.044   0.024   0.030
  22  3.937   0.407   0.569   0.453   0.502   0.555   0.478   0.419   0.374
              0.035   0.047   0.036   0.024   0.040
  23  3.787   0.304   0.614   0.409   0.413   0.431   0.532   0.486   0.464
              0.035   0.036   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.386   0.388   0.528   0.550   0.507   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.297   0.603   0.430   0.410   0.558   0.517   0.499   0.383
              0.034   0.036   0.018   0.012   0.026
  26  3.810   0.302   0.600   0.439   0.473   0.456   0.512   0.449   0.455
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.281   0.499   0.516   0.597   0.435   0.412
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.107   0.210   0.173   0.743   0.639   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.156   0.882   0.130   0.235   0.127   0.718   0.613   0.729
              0.007   0.014   0.031   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.852   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.034   0.033
  36  1.241   0.858   0.279   0.046   0.034   0.024
  37  1.239   0.863   0.273   0.022   0.039   0.043
  38  1.177   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.729   0.358   0.029   0.030   0.037
  40  1.178   0.751   0.340   0.023   0.024   0.040
  41  1.238   0.849   0.287   0.026   0.041   0.036
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.846   0.288   0.036   0.037   0.038
  44  1.241   0.857   0.281   0.025   0.042   0.037
  45  1.230   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.731   0.347   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.622   0.326   0.735   0.743   0.832   0.374   0.453   0.416   0.619
              0.027   0.016   0.023   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.240   0.386   1.356   1.663   0.961   0.045   0.036   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.069   1.427   1.552   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.075   1.251   0.371   0.980   1.363   1.709   0.115   0.038   0.003
              0.048   0.066   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    108
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72666254   10.27270507    8.95453352   1       1  C
    0.61919078    8.88246190    9.08504414   1       2  C
   -0.42056703   11.10110386    8.87043570   1       3  C
   -0.65267548    8.26808397    9.16930043   1       4  C
   -1.70805327   10.48336867    8.79298417   1       5  C
   -1.80512750    9.07753405    9.00235321   1       6  C
   -2.87090701   11.22796103    8.48122984   3       7  N
   -4.10129806   10.94941691    9.10838184   1       8  C
   -3.39445395    8.27044214    8.92073387   4       9  S
   -4.44800056    9.60902047    9.43259312   1      10  C
   -5.03473559   11.97444433    9.39550671   1      11  C
   -6.28279383   11.67121718    9.97549252   1      12  C
   -5.67674589    9.31789838   10.05724768   1      13  C
   -6.60607888   10.34584992   10.31563569   1      14  C
   -2.81346556   12.34562447    7.54630391   1      15  C
   -0.76174513    6.79295516    9.39433508   1      16  C
   -0.22265432    5.87156726    8.46884528   1      17  C
   -1.37693485    6.27905094   10.56456950   1      18  C
   -0.29028301    4.48183614    8.68989168   1      19  C
   -1.44134916    4.90011808   10.79914379   1      20  C
   -0.90299331    3.97901217    9.86125874   1      21  C
   -0.22919217   12.57922703    8.96163483   1      22  C
   -0.91705631   13.33655190    9.94088031   1      23  C
    0.71024959   13.25721184    8.14390760   1      24  C
   -0.68266814   14.71442994   10.10401703   1      25  C
    0.94692608   14.63114972    8.29205515   1      26  C
    0.25546579   15.38208462    9.27815972   1      27  C
    0.65566907   17.10800961    9.37381672   4      28  S
   -1.05648308    2.25974775   10.27911679   4      29  S
   -0.42470435   17.71556522   10.69834543   1      30  C
   -0.36941393    1.41232634    8.82983921   1      31  C
    1.72053367   10.75286631    8.99222806   2      32  H
    1.52533000    8.26133953    9.19292087   2      33  H
   -4.78205375   13.02281517    9.16069565   2      34  H
   -7.00379609   12.48550468   10.16884416   2      35  H
   -5.91411241    8.26822394   10.31263377   2      36  H
   -7.57907709   10.10551837   10.77995825   2      37  H
   -1.95747462   12.19463053    6.85476144   2      38  H
   -2.68155572   13.34475885    8.02556593   2      39  H
   -3.75376698   12.35462319    6.95126318   2      40  H
    0.25039068    6.25079948    7.54398069   2      41  H
   -1.79824103    6.97967798   11.30738613   2      42  H
    0.13869737    3.79920609    7.93636327   2      43  H
   -1.91689586    4.52095764   11.72327960   2      44  H
   -1.63562724   12.82608078   10.60931011   2      45  H
    1.25606968   12.69461366    7.36380427   2      46  H
   -1.22793506   15.25656861   10.89648971   2      47  H
    1.67995652   15.13498970    7.63546427   2      48  H
   -1.49906408   17.56107519   10.45810335   2      49  H
   -0.18069898   17.25545108   11.68063040   2      50  H
   -0.23137842   18.80748706   10.76191562   2      51  H
    0.71446680    1.62114593    8.69647593   2      52  H
   -0.92652581    1.66715910    7.90199804   2      53  H
   -0.49709894    0.32789323    9.03256043   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   109
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55040

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1958    -5649.1926    -5649.1926  0.00102 -3.1324
   scf:    2    -5649.1962    -5649.1954    -5649.1954  0.00169 -3.1298
   scf:    3    -5649.1957    -5649.1941    -5649.1941  0.00054 -3.1312
   scf:    4    -5649.1957    -5649.1956    -5649.1956  0.00016 -3.1317
   scf:    5    -5649.1957    -5649.1956    -5649.1956  0.00007 -3.1324

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00006915
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1957

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.001162    0.009350   -0.000780
----------------------------------------
   Max    0.031136
   Res    0.010818    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.031136    constrained

Stress-tensor-Voigt (kbar):        0.00        0.01        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3577
Target enthalpy (eV/cell)    -5649.1957
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.420   0.748   0.167   0.529   0.195   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.370   0.757   0.219   0.564   0.197   0.668
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.453   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.686   0.493   0.464   0.251   0.466
              0.054   0.028   0.009   0.038   0.048
   5  4.148   0.520   0.492   0.559   0.737   0.590   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.379   0.705   0.267   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.509   0.496   0.495   0.698   0.624   0.487   0.255   0.307
              0.066   0.042   0.033   0.045   0.057
  10  3.905   0.372   0.588   0.317   0.609   0.392   0.575   0.343   0.529
              0.048   0.040   0.025   0.026   0.042
  11  3.806   0.303   0.603   0.133   0.695   0.507   0.727   0.265   0.455
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.274   0.682   0.358   0.631   0.254   0.549
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.129   0.689   0.545   0.738   0.256   0.420
              0.028   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.630   0.220   0.480   0.301   0.655
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.075   0.822   0.377   0.280   0.095   0.510   0.575   0.789
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.408   0.562   0.454   0.480   0.604   0.479   0.454   0.323
              0.031   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.608   0.444   0.255   0.624   0.512   0.624   0.302
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.298   0.612   0.327   0.344   0.607   0.596   0.560   0.310
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.290   0.606   0.363   0.379   0.652   0.570   0.534   0.298
              0.029   0.043   0.023   0.013   0.015
  20  3.811   0.302   0.601   0.470   0.272   0.627   0.492   0.612   0.312
              0.033   0.037   0.023   0.010   0.019
  21  3.891   0.374   0.590   0.272   0.429   0.590   0.608   0.503   0.336
              0.045   0.047   0.044   0.024   0.030
  22  3.937   0.407   0.569   0.453   0.502   0.555   0.478   0.419   0.374
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.408   0.413   0.432   0.532   0.486   0.464
              0.035   0.036   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.386   0.387   0.528   0.549   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.430   0.409   0.558   0.517   0.500   0.383
              0.034   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.439   0.472   0.457   0.512   0.449   0.454
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.281   0.498   0.517   0.597   0.435   0.411
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.107   0.210   0.174   0.743   0.639   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.156   0.882   0.131   0.234   0.126   0.717   0.613   0.729
              0.007   0.014   0.031   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.241   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.351   0.023   0.025   0.041
  39  1.183   0.729   0.358   0.029   0.030   0.037
  40  1.177   0.751   0.339   0.023   0.024   0.040
  41  1.238   0.849   0.287   0.026   0.041   0.036
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.846   0.288   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.032   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.177   0.732   0.347   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.327   0.735   0.743   0.832   0.374   0.453   0.416   0.618
              0.027   0.016   0.023   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.240   0.386   1.356   1.663   0.960   0.045   0.036   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.069   1.427   1.552   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.075   1.251   0.371   0.980   1.363   1.709   0.115   0.038   0.003
              0.048   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

cgvc: Finished line minimization   45.  Mean atomic displacement =    0.0038

                     ====================================
                        Begin CG opt. move =    109
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72639286   10.27259160    8.95591414   1       1  C
    0.61906515    8.88289529    9.08600014   1       2  C
   -0.42074558   11.10134934    8.87090731   1       3  C
   -0.65275752    8.26775677    9.16931925   1       4  C
   -1.70800908   10.48271041    8.79267649   1       5  C
   -1.80523045    9.07700764    9.00175469   1       6  C
   -2.87085258   11.22780498    8.47998095   3       7  N
   -4.10121114   10.94961535    9.10815311   1       8  C
   -3.39513803    8.27008848    8.92013945   4       9  S
   -4.44779412    9.60888586    9.43217822   1      10  C
   -5.03393166   11.97518392    9.39712514   1      11  C
   -6.28125632   11.67210831    9.97755480   1      12  C
   -5.67599174    9.31830187   10.05805233   1      13  C
   -6.60485738   10.34686960   10.31767183   1      14  C
   -2.81313161   12.34481657    7.54509575   1      15  C
   -0.76176803    6.79257774    9.39301770   1      16  C
   -0.22137262    5.87082319    8.46882167   1      17  C
   -1.37820603    6.27900176   10.56281283   1      18  C
   -0.28951464    4.48120887    8.69028515   1      19  C
   -1.44438362    4.89986439   10.79791871   1      20  C
   -0.90364680    3.97823033    9.86129246   1      21  C
   -0.22978387   12.57870536    8.96205430   1      22  C
   -0.91904553   13.33738134    9.93976810   1      23  C
    0.70982271   13.25681159    8.14453709   1      24  C
   -0.68431458   14.71474235   10.10250816   1      25  C
    0.94705832   14.63029774    8.29273918   1      26  C
    0.25447735   15.38207644    9.27755034   1      27  C
    0.65597741   17.10789007    9.37343342   4      28  S
   -1.05681227    2.26021415   10.27881605   4      29  S
   -0.42453473   17.71492257   10.69813728   1      30  C
   -0.36865883    1.41365863    8.82931948   1      31  C
    1.72142440   10.75227864    8.99383451   2      32  H
    1.52552560    8.26236512    9.19444784   2      33  H
   -4.77914993   13.02337312    9.16329670   2      34  H
   -7.00167535   12.48664402   10.17113154   2      35  H
   -5.91387692    8.26906367   10.31329464   2      36  H
   -7.57729839   10.10676481   10.78274821   2      37  H
   -1.95644813   12.19545385    6.85405474   2      38  H
   -2.68235360   13.34385159    8.02535297   2      39  H
   -3.75274126   12.35381569    6.94892573   2      40  H
    0.25240377    6.24923242    7.54403990   2      41  H
   -1.80031983    6.98003391   11.30507213   2      42  H
    0.14116261    3.79847643    7.93807922   2      43  H
   -1.92014910    4.52163101   11.72188640   2      44  H
   -1.63881077   12.82761528   10.60761005   2      45  H
    1.25531742   12.69385913    7.36451542   2      46  H
   -1.22943230   15.25783785   10.89395138   2      47  H
    1.68055713   15.13400662    7.63656695   2      48  H
   -1.49877437   17.56183120   10.45760468   2      49  H
   -0.18084936   17.25365223   11.67972689   2      50  H
   -0.23022768   18.80630117   10.76283777   2      51  H
    0.71487952    1.62384967    8.69609974   2      52  H
   -0.92574764    1.66822802    7.90151652   2      53  H
   -0.49492447    0.32890011    9.03115634   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   110
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55018

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1961    -5649.2012    -5649.2012  0.00094 -3.1356
   scf:    2    -5649.1963    -5649.1959    -5649.1959  0.00195 -3.1106
   scf:    3    -5649.1960    -5649.1984    -5649.1984  0.00094 -3.1239
   scf:    4    -5649.1960    -5649.1961    -5649.1961  0.00035 -3.1292
   scf:    5    -5649.1960    -5649.1960    -5649.1960  0.00007 -3.1283

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00006534
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1960

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.002187    0.007552   -0.003263
----------------------------------------
   Max    0.025085
   Res    0.008885    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.025085    constrained

Stress-tensor-Voigt (kbar):        0.00        0.00        0.00        0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3399
Target enthalpy (eV/cell)    -5649.1960
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.420   0.748   0.167   0.529   0.195   0.705
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.370   0.757   0.219   0.564   0.197   0.669
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.453   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.686   0.493   0.464   0.251   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.519   0.492   0.559   0.737   0.590   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.380   0.705   0.267   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.113   0.510   0.496   0.495   0.698   0.624   0.487   0.255   0.307
              0.066   0.042   0.033   0.045   0.057
  10  3.906   0.372   0.588   0.317   0.608   0.393   0.575   0.344   0.529
              0.048   0.040   0.025   0.026   0.042
  11  3.806   0.303   0.603   0.133   0.695   0.506   0.727   0.265   0.455
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.274   0.682   0.358   0.631   0.254   0.549
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.129   0.689   0.545   0.738   0.256   0.419
              0.028   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.630   0.220   0.480   0.301   0.655
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.075   0.822   0.377   0.279   0.095   0.510   0.576   0.789
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.408   0.562   0.454   0.481   0.604   0.479   0.454   0.323
              0.031   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.608   0.444   0.255   0.623   0.512   0.624   0.302
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.298   0.612   0.326   0.344   0.606   0.596   0.560   0.311
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.290   0.606   0.362   0.380   0.651   0.570   0.533   0.299
              0.029   0.043   0.023   0.013   0.015
  20  3.811   0.302   0.601   0.470   0.272   0.627   0.492   0.612   0.312
              0.033   0.037   0.023   0.010   0.020
  21  3.891   0.373   0.590   0.271   0.429   0.589   0.608   0.503   0.337
              0.045   0.047   0.044   0.024   0.030
  22  3.937   0.406   0.569   0.453   0.502   0.555   0.479   0.419   0.374
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.409   0.414   0.431   0.532   0.486   0.464
              0.035   0.036   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.386   0.387   0.528   0.550   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.430   0.410   0.558   0.518   0.499   0.383
              0.034   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.439   0.473   0.456   0.512   0.448   0.454
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.281   0.499   0.516   0.597   0.435   0.412
              0.043   0.043   0.039   0.022   0.043
  30  3.379  -0.157   0.882   0.107   0.210   0.173   0.744   0.639   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.156   0.882   0.130   0.234   0.127   0.718   0.613   0.729
              0.007   0.014   0.031   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.034   0.033
  36  1.241   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.351   0.023   0.025   0.041
  39  1.183   0.729   0.358   0.029   0.030   0.037
  40  1.177   0.752   0.339   0.023   0.024   0.040
  41  1.238   0.849   0.287   0.025   0.041   0.036
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.846   0.288   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.730   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.177   0.731   0.347   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.327   0.735   0.743   0.832   0.375   0.453   0.416   0.618
              0.027   0.016   0.023   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.240   0.386   1.356   1.663   0.960   0.045   0.036   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.069   1.427   1.552   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.980   1.363   1.708   0.115   0.038   0.003
              0.048   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    110
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72596138   10.27241006    8.95812314   1       1  C
    0.61886414    8.88358872    9.08752975   1       2  C
   -0.42103124   11.10174210    8.87166189   1       3  C
   -0.65288879    8.26723325    9.16934937   1       4  C
   -1.70793837   10.48165719    8.79218420   1       5  C
   -1.80539517    9.07616537    9.00079705   1       6  C
   -2.87076549   11.22755531    8.47798274   3       7  N
   -4.10107207   10.94993285    9.10778712   1       8  C
   -3.39623256    8.26952264    8.91918838   4       9  S
   -4.44746382    9.60867048    9.43151438   1      10  C
   -5.03264537   11.97636727    9.39971464   1      11  C
   -6.27879630   11.67353412    9.98085443   1      12  C
   -5.67478511    9.31894746   10.05933978   1      13  C
   -6.60290297   10.34850109   10.32092965   1      14  C
   -2.81259730   12.34352393    7.54316269   1      15  C
   -0.76180469    6.79197385    9.39090989   1      16  C
   -0.21932189    5.86963267    8.46878388   1      17  C
   -1.38023991    6.27892306   10.56000215   1      18  C
   -0.28828525    4.48020523    8.69091471   1      19  C
   -1.44923875    4.89945847   10.79595857   1      20  C
   -0.90469238    3.97697940    9.86134642   1      21  C
   -0.23073060   12.57787069    8.96272545   1      22  C
   -0.92222828   13.33870844    9.93798857   1      23  C
    0.70913971   13.25617120    8.14554426   1      24  C
   -0.68694887   14.71524221   10.10009397   1      25  C
    0.94726990   14.62893457    8.29383364   1      26  C
    0.25289585   15.38206335    9.27657533   1      27  C
    0.65647074   17.10769882    9.37282014   4      28  S
   -1.05733897    2.26096041   10.27833487   4      29  S
   -0.42426332   17.71389433   10.69780425   1      30  C
   -0.36745066    1.41579029    8.82848793   1      31  C
    1.72284957   10.75133838    8.99640483   2      32  H
    1.52583856    8.26400607    9.19689101   2      33  H
   -4.77450384   13.02426585    9.16745839   2      34  H
   -6.99828215   12.48846697   10.17479134   2      35  H
   -5.91350012    8.27040723   10.31435203   2      36  H
   -7.57445247   10.10875911   10.78721216   2      37  H
   -1.95480576   12.19677117    6.85292401   2      38  H
   -2.68363021   13.34239997    8.02501224   2      39  H
   -3.75110011   12.35252368    6.94518581   2      40  H
    0.25562472    6.24672513    7.54413465   2      41  H
   -1.80364592    6.98060340   11.30136974   2      42  H
    0.14510699    3.79730897    7.94082474   2      43  H
   -1.92535429    4.52270840   11.71965728   2      44  H
   -1.64390441   12.83007049   10.60488996   2      45  H
    1.25411380   12.69265188    7.36565325   2      46  H
   -1.23182789   15.25986864   10.88989006   2      47  H
    1.68151811   15.13243370    7.63833125   2      48  H
   -1.49831082   17.56304082   10.45680681   2      49  H
   -0.18108998   17.25077408   11.67828128   2      50  H
   -0.22838648   18.80440373   10.76431321   2      51  H
    0.71553988    1.62817565    8.69549783   2      52  H
   -0.92450257    1.66993828    7.90074608   2      53  H
   -0.49144532    0.33051114    9.02890978   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   111
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54983

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1960    -5649.2039    -5649.2039  0.00436 -3.1356
   scf:    2    -5649.1965    -5649.1956    -5649.1956  0.00301 -3.0905
   scf:    3    -5649.1959    -5649.1993    -5649.1993  0.00190 -3.1137
   scf:    4    -5649.1958    -5649.1960    -5649.1960  0.00062 -3.1242
   scf:    5    -5649.1958    -5649.1958    -5649.1958  0.00012 -3.1227
   scf:    6    -5649.1958    -5649.1958    -5649.1958  0.00010 -3.1224

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009615
SCF cycle converged after    6 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1958

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.001710    0.002730   -0.004797
----------------------------------------
   Max    0.078702
   Res    0.023031    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.078702    constrained

Stress-tensor-Voigt (kbar):        0.01       -0.00        0.00        0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3156
Target enthalpy (eV/cell)    -5649.1958
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.421   0.748   0.167   0.528   0.196   0.705
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.371   0.756   0.218   0.564   0.197   0.669
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.453   0.477   0.247   0.492
              0.050   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.493   0.464   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.519   0.492   0.559   0.737   0.589   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.380   0.705   0.267   0.557   0.269   0.609
              0.049   0.036   0.007   0.040   0.049
   8  4.113   0.510   0.496   0.495   0.698   0.624   0.487   0.254   0.307
              0.065   0.042   0.033   0.045   0.057
  10  3.906   0.372   0.588   0.316   0.608   0.393   0.575   0.344   0.529
              0.048   0.040   0.025   0.026   0.042
  11  3.806   0.303   0.603   0.134   0.696   0.505   0.727   0.265   0.456
              0.032   0.016   0.014   0.021   0.036
  12  3.772   0.280   0.614   0.273   0.681   0.359   0.632   0.254   0.549
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.129   0.689   0.545   0.738   0.256   0.419
              0.028   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.629   0.221   0.480   0.302   0.654
              0.034   0.031   0.008   0.013   0.041
  15  3.531  -0.074   0.821   0.378   0.279   0.095   0.509   0.576   0.789
              0.018   0.028   0.034   0.031   0.046
  16  3.942   0.408   0.562   0.454   0.482   0.604   0.479   0.453   0.323
              0.031   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.608   0.445   0.255   0.623   0.512   0.624   0.303
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.299   0.612   0.326   0.345   0.606   0.596   0.559   0.311
              0.032   0.044   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.362   0.382   0.650   0.570   0.531   0.299
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.470   0.273   0.627   0.491   0.611   0.312
              0.033   0.037   0.023   0.010   0.020
  21  3.891   0.373   0.591   0.270   0.429   0.588   0.609   0.503   0.338
              0.045   0.047   0.044   0.024   0.030
  22  3.937   0.406   0.569   0.453   0.502   0.555   0.479   0.418   0.374
              0.035   0.047   0.035   0.024   0.040
  23  3.787   0.304   0.614   0.409   0.415   0.430   0.531   0.485   0.466
              0.035   0.036   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.386   0.387   0.528   0.550   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.428   0.410   0.557   0.519   0.499   0.384
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.439   0.474   0.455   0.512   0.448   0.455
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.281   0.500   0.516   0.597   0.434   0.412
              0.043   0.043   0.039   0.022   0.043
  30  3.379  -0.158   0.882   0.106   0.210   0.173   0.744   0.639   0.680
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.157   0.882   0.129   0.235   0.127   0.719   0.613   0.729
              0.007   0.014   0.031   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.034   0.041
  33  1.241   0.852   0.285   0.031   0.036   0.037
  34  1.238   0.845   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.351   0.023   0.025   0.041
  39  1.183   0.729   0.358   0.029   0.030   0.037
  40  1.178   0.752   0.339   0.023   0.024   0.040
  41  1.238   0.849   0.286   0.025   0.041   0.036
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.245   0.846   0.288   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.828   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.177   0.731   0.347   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.328   0.734   0.744   0.831   0.376   0.453   0.416   0.617
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.240   0.386   1.356   1.663   0.961   0.045   0.036   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.069   1.427   1.552   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.981   1.363   1.707   0.115   0.039   0.003
              0.048   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    111
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72626775   10.27253896    8.95655468   1       1  C
    0.61900686    8.88309636    9.08644368   1       2  C
   -0.42082841   11.10146323    8.87112611   1       3  C
   -0.65279559    8.26760497    9.16932798   1       4  C
   -1.70798857   10.48240501    8.79253374   1       5  C
   -1.80527821    9.07676341    9.00147700   1       6  C
   -2.87082733   11.22773259    8.47940153   3       7  N
   -4.10117082   10.94970741    9.10804698   1       8  C
   -3.39545541    8.26992441    8.91986367   4       9  S
   -4.44769835    9.60882341    9.43198573   1      10  C
   -5.03355867   11.97552705    9.39787602   1      11  C
   -6.28054300   11.67252175    9.97851158   1      12  C
   -5.67564185    9.31848907   10.05842565   1      13  C
   -6.60429066   10.34734268   10.31861650   1      14  C
   -2.81297668   12.34444175    7.54453522   1      15  C
   -0.76177866    6.79240263    9.39240650   1      16  C
   -0.22077797    5.87047798    8.46881071   1      17  C
   -1.37879579    6.27897894   10.56199782   1      18  C
   -0.28915815    4.48091785    8.69046770   1      19  C
   -1.44579145    4.89974668   10.79735033   1      20  C
   -0.90394999    3.97786760    9.86130811   1      21  C
   -0.23005839   12.57846333    8.96224891   1      22  C
   -0.91996842   13.33776615    9.93925209   1      23  C
    0.70962466   13.25662590    8.14482914   1      24  C
   -0.68507844   14.71488729   10.10180813   1      25  C
    0.94711967   14.62990247    8.29305654   1      26  C
    0.25401877   15.38207265    9.27726762   1      27  C
    0.65612046   17.10783461    9.37325559   4      28  S
   -1.05696499    2.26043054   10.27867652   4      29  S
   -0.42445603   17.71462441   10.69804072   1      30  C
   -0.36830850    1.41427674    8.82907836   1      31  C
    1.72183765   10.75200600    8.99457982   2      32  H
    1.52561635    8.26284094    9.19515628   2      33  H
   -4.77780272   13.02363199    9.16450346   2      34  H
   -7.00069143   12.48717262   10.17219276   2      35  H
   -5.91376766    8.26945326   10.31360125   2      36  H
   -7.57647317   10.10734309   10.78404261   2      37  H
   -1.95597190   12.19583583    6.85372687   2      38  H
   -2.68272378   13.34343066    8.02525417   2      39  H
   -3.75226538   12.35344105    6.94784127   2      40  H
    0.25333775    6.24850539    7.54406737   2      41  H
   -1.80128429    6.98019904   11.30399856   2      42  H
    0.14230636    3.79813790    7.93887533   2      43  H
   -1.92165844    4.52194341   11.72124002   2      44  H
   -1.64028776   12.82832722   10.60682131   2      45  H
    1.25496841   12.69350907    7.36484535   2      46  H
   -1.23012694   15.25842671   10.89277373   2      47  H
    1.68083579   15.13355053    7.63707854   2      48  H
   -1.49863995   17.56218195   10.45737333   2      49  H
   -0.18091913   17.25281766   11.67930771   2      50  H
   -0.22969379   18.80575097   10.76326560   2      51  H
    0.71507100    1.62510406    8.69592521   2      52  H
   -0.92538661    1.66872394    7.90129311   2      53  H
   -0.49391563    0.32936726    9.03050491   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   112
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                55000

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1961    -5649.1900    -5649.1900  0.00887 -3.1178
   scf:    2    -5649.1965    -5649.1959    -5649.1959  0.00249 -3.1484
   scf:    3    -5649.1962    -5649.1951    -5649.1951  0.00180 -3.1403
   scf:    4    -5649.1961    -5649.1959    -5649.1959  0.00038 -3.1257
   scf:    5    -5649.1960    -5649.1960    -5649.1960  0.00007 -3.1270

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00006650
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1960

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.000823    0.003952   -0.002507
----------------------------------------
   Max    0.040758
   Res    0.011923    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.040758    constrained

Stress-tensor-Voigt (kbar):        0.00        0.00        0.00        0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3248
Target enthalpy (eV/cell)    -5649.1960
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.295   0.609   0.420   0.748   0.167   0.529   0.195   0.705
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.371   0.757   0.219   0.564   0.197   0.669
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.453   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.686   0.493   0.464   0.251   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.519   0.492   0.559   0.737   0.590   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.395   0.580   0.380   0.705   0.267   0.557   0.269   0.609
              0.049   0.036   0.007   0.040   0.049
   8  4.113   0.510   0.496   0.495   0.698   0.624   0.487   0.255   0.307
              0.066   0.042   0.033   0.045   0.057
  10  3.906   0.372   0.588   0.317   0.608   0.393   0.575   0.344   0.529
              0.048   0.040   0.025   0.026   0.042
  11  3.806   0.303   0.603   0.133   0.695   0.506   0.727   0.265   0.455
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.273   0.682   0.358   0.632   0.254   0.549
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.129   0.689   0.545   0.738   0.256   0.419
              0.028   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.630   0.220   0.480   0.301   0.655
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.075   0.822   0.378   0.279   0.095   0.510   0.576   0.789
              0.018   0.028   0.034   0.031   0.046
  16  3.941   0.408   0.562   0.454   0.481   0.604   0.479   0.454   0.323
              0.031   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.608   0.444   0.255   0.623   0.512   0.624   0.302
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.298   0.612   0.326   0.345   0.606   0.596   0.560   0.311
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.290   0.606   0.362   0.381   0.651   0.570   0.532   0.299
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.470   0.272   0.627   0.491   0.611   0.312
              0.033   0.037   0.023   0.010   0.020
  21  3.891   0.373   0.590   0.271   0.429   0.589   0.609   0.503   0.337
              0.045   0.047   0.044   0.024   0.030
  22  3.937   0.406   0.569   0.453   0.502   0.555   0.479   0.419   0.374
              0.035   0.047   0.036   0.024   0.039
  23  3.787   0.304   0.614   0.409   0.414   0.431   0.532   0.485   0.465
              0.035   0.036   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.386   0.387   0.528   0.550   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.429   0.410   0.558   0.518   0.499   0.383
              0.034   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.439   0.473   0.456   0.512   0.448   0.454
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.281   0.499   0.516   0.597   0.435   0.412
              0.043   0.043   0.039   0.022   0.043
  30  3.379  -0.157   0.882   0.107   0.210   0.173   0.744   0.639   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.156   0.882   0.130   0.234   0.127   0.718   0.613   0.729
              0.007   0.014   0.031   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.241   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.351   0.023   0.025   0.041
  39  1.183   0.729   0.358   0.029   0.030   0.037
  40  1.177   0.752   0.339   0.023   0.024   0.040
  41  1.238   0.849   0.287   0.025   0.041   0.036
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.846   0.288   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.829   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.177   0.731   0.347   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.327   0.735   0.743   0.832   0.375   0.453   0.416   0.617
              0.027   0.016   0.023   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.240   0.386   1.356   1.663   0.960   0.045   0.036   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.069   1.427   1.552   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.980   1.363   1.708   0.115   0.039   0.003
              0.048   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

cgvc: Finished line minimization   46.  Mean atomic displacement =    0.0056

                     ====================================
                        Begin CG opt. move =    112
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72628347   10.27340674    8.95863872   1       1  C
    0.61886372    8.88313019    9.08756122   1       2  C
   -0.42156660   11.10050652    8.87185821   1       3  C
   -0.65280539    8.26778259    9.16894437   1       4  C
   -1.70757029   10.48219050    8.79243948   1       5  C
   -1.80572073    9.07598244    9.00057808   1       6  C
   -2.87055320   11.22697820    8.47801455   3       7  N
   -4.10087118   10.94956632    9.10766799   1       8  C
   -3.39644872    8.26980033    8.91909088   4       9  S
   -4.44767364    9.60889686    9.43184162   1      10  C
   -5.03122593   11.97699970    9.40006255   1      11  C
   -6.27899830   11.67379827    9.98156596   1      12  C
   -5.67497853    9.31969651   10.05986566   1      13  C
   -6.60217377   10.34796480   10.32149693   1      14  C
   -2.81212276   12.34371284    7.54272789   1      15  C
   -0.76170007    6.79169500    9.39077441   1      16  C
   -0.21884063    5.86923328    8.46888504   1      17  C
   -1.38102142    6.27818570   10.55974363   1      18  C
   -0.28796148    4.48046079    8.69172388   1      19  C
   -1.44964788    4.89906623   10.79510126   1      20  C
   -0.90471210    3.97778092    9.86074153   1      21  C
   -0.23081073   12.57867959    8.96299026   1      22  C
   -0.92244526   13.33788454    9.93712017   1      23  C
    0.70915787   13.25512084    8.14581734   1      24  C
   -0.68750130   14.71569877   10.09963088   1      25  C
    0.94721464   14.62915889    8.29432059   1      26  C
    0.25293597   15.38194866    9.27659326   1      27  C
    0.65613303   17.10757424    9.37266246   4      28  S
   -1.05777581    2.26026644   10.27819061   4      29  S
   -0.42384043   17.71378580   10.69752303   1      30  C
   -0.36734696    1.41630021    8.82852547   1      31  C
    1.72218623   10.75098296    8.99688419   2      32  H
    1.52640369    8.26355003    9.19722447   2      33  H
   -4.77396543   13.02454533    9.16801906   2      34  H
   -6.99752538   12.48901817   10.17582732   2      35  H
   -5.91308079    8.27066487   10.31431286   2      36  H
   -7.57372173   10.10925203   10.78790319   2      37  H
   -1.95470014   12.19682771    6.85311347   2      38  H
   -2.68420273   13.34201857    8.02495891   2      39  H
   -3.75127457   12.35233199    6.94421364   2      40  H
    0.25630502    6.24617317    7.54412208   2      41  H
   -1.80480481    6.98097040   11.30040287   2      42  H
    0.14581981    3.79678376    7.94146235   2      43  H
   -1.92645637    4.52286510   11.71917411   2      44  H
   -1.64505696   12.83080951   10.60425813   2      45  H
    1.25402204   12.69256381    7.36590602   2      46  H
   -1.23241494   15.26047585   10.88869696   2      47  H
    1.68177292   15.13252665    7.63849135   2      48  H
   -1.49848034   17.56322181   10.45674222   2      49  H
   -0.18130958   17.24996125   11.67800810   2      50  H
   -0.22788001   18.80422318   10.76469224   2      51  H
    0.71558784    1.62921985    8.69531149   2      52  H
   -0.92409819    1.67024751    7.90044547   2      53  H
   -0.49075242    0.33084291    9.02855867   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   113
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54983

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1964    -5649.2013    -5649.2013  0.00153 -3.1284
   scf:    2    -5649.1972    -5649.1960    -5649.1960  0.00183 -3.1026
   scf:    3    -5649.1964    -5649.1988    -5649.1988  0.00074 -3.1171
   scf:    4    -5649.1963    -5649.1963    -5649.1963  0.00019 -3.1197
   scf:    5    -5649.1963    -5649.1963    -5649.1963  0.00009 -3.1208

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008795
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1963

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.001998    0.002831   -0.002913
----------------------------------------
   Max    0.042996
   Res    0.014381    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.042996    constrained

Stress-tensor-Voigt (kbar):        0.00        0.00        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2849
Target enthalpy (eV/cell)    -5649.1963
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.295   0.609   0.421   0.748   0.166   0.528   0.195   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.371   0.757   0.218   0.563   0.197   0.669
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.453   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.493   0.464   0.251   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.519   0.492   0.559   0.737   0.590   0.410   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.380   0.705   0.267   0.557   0.269   0.609
              0.049   0.036   0.007   0.040   0.049
   8  4.113   0.510   0.496   0.495   0.698   0.624   0.487   0.255   0.307
              0.066   0.042   0.033   0.045   0.057
  10  3.905   0.371   0.588   0.316   0.608   0.393   0.575   0.344   0.529
              0.048   0.041   0.025   0.026   0.042
  11  3.806   0.303   0.603   0.133   0.696   0.506   0.727   0.265   0.455
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.273   0.682   0.359   0.632   0.254   0.548
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.129   0.689   0.545   0.738   0.256   0.419
              0.028   0.015   0.016   0.024   0.044
  14  3.776   0.275   0.616   0.472   0.629   0.220   0.480   0.302   0.655
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.075   0.822   0.378   0.279   0.095   0.509   0.576   0.789
              0.017   0.028   0.034   0.031   0.046
  16  3.941   0.408   0.562   0.454   0.482   0.604   0.479   0.453   0.323
              0.031   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.607   0.445   0.255   0.622   0.512   0.624   0.303
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.299   0.612   0.326   0.346   0.606   0.596   0.558   0.311
              0.032   0.044   0.025   0.014   0.018
  19  3.815   0.290   0.605   0.362   0.382   0.649   0.570   0.531   0.300
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.471   0.273   0.626   0.491   0.611   0.313
              0.033   0.037   0.023   0.010   0.020
  21  3.891   0.373   0.591   0.271   0.429   0.588   0.609   0.503   0.338
              0.045   0.047   0.044   0.024   0.030
  22  3.937   0.406   0.569   0.453   0.502   0.554   0.479   0.418   0.375
              0.035   0.047   0.036   0.024   0.040
  23  3.787   0.304   0.614   0.410   0.414   0.429   0.531   0.485   0.466
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.386   0.387   0.528   0.550   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.428   0.411   0.557   0.519   0.499   0.384
              0.034   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.439   0.474   0.455   0.511   0.448   0.455
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.281   0.499   0.515   0.597   0.435   0.413
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.158   0.882   0.106   0.210   0.173   0.744   0.639   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.157   0.882   0.129   0.234   0.127   0.719   0.613   0.729
              0.007   0.014   0.032   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.852   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.351   0.023   0.025   0.041
  39  1.183   0.729   0.358   0.029   0.030   0.037
  40  1.177   0.752   0.339   0.023   0.024   0.040
  41  1.238   0.849   0.286   0.025   0.041   0.036
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.846   0.288   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.828   0.298   0.028   0.036   0.040
  46  1.232   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.177   0.731   0.347   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.624   0.328   0.734   0.745   0.832   0.375   0.452   0.416   0.617
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.386   1.356   1.662   0.961   0.045   0.036   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.073   1.250   0.372   1.069   1.427   1.552   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.981   1.363   1.708   0.115   0.038   0.003
              0.048   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    113
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72627972   10.27319971    8.95814150   1       1  C
    0.61889787    8.88312212    9.08729459   1       2  C
   -0.42139048   11.10073478    8.87168354   1       3  C
   -0.65280305    8.26774021    9.16903589   1       4  C
   -1.70767008   10.48224168    8.79246197   1       5  C
   -1.80561515    9.07616876    9.00079255   1       6  C
   -2.87061860   11.22715819    8.47834546   3       7  N
   -4.10094267   10.94959998    9.10775841   1       8  C
   -3.39621173    8.26982993    8.91927525   4       9  S
   -4.44767954    9.60887933    9.43187601   1      10  C
   -5.03178248   11.97664835    9.39954088   1      11  C
   -6.27936684   11.67349371    9.98083723   1      12  C
   -5.67513679    9.31940844   10.05952210   1      13  C
   -6.60267882   10.34781637   10.32080971   1      14  C
   -2.81232649   12.34388674    7.54315909   1      15  C
   -0.76171882    6.79186383    9.39116380   1      16  C
   -0.21930285    5.86953024    8.46886731   1      17  C
   -1.38049042    6.27837496   10.56028144   1      18  C
   -0.28824698    4.48056984    8.69142418   1      19  C
   -1.44872780    4.89922857   10.79563785   1      20  C
   -0.90453027    3.97780160    9.86087671   1      21  C
   -0.23063124   12.57862800    8.96281338   1      22  C
   -0.92185433   13.33785630    9.93762882   1      23  C
    0.70926924   13.25547992    8.14558157   1      24  C
   -0.68692325   14.71550517   10.10015034   1      25  C
    0.94719198   14.62933630    8.29401901   1      26  C
    0.25319431   15.38197824    9.27675415   1      27  C
    0.65613003   17.10763636    9.37280397   4      28  S
   -1.05758236    2.26030559   10.27830654   4      29  S
   -0.42398730   17.71398588   10.69764654   1      30  C
   -0.36757637    1.41581745    8.82865738   1      31  C
    1.72210307   10.75122704    8.99633441   2      32  H
    1.52621584    8.26338086    9.19673103   2      33  H
   -4.77488094   13.02432742    9.16718030   2      34  H
   -6.99828075   12.48857786   10.17496018   2      35  H
   -5.91324466    8.27037580   10.31414308   2      36  H
   -7.57437818   10.10879659   10.78698212   2      37  H
   -1.95500356   12.19659106    6.85325981   2      38  H
   -2.68384987   13.34235547    8.02502935   2      39  H
   -3.75151096   12.35259660    6.94507913   2      40  H
    0.25559707    6.24672960    7.54410903   2      41  H
   -1.80396487    6.98078637   11.30126074   2      42  H
    0.14498156    3.79710683    7.94084513   2      43  H
   -1.92531166    4.52264520   11.71966700   2      44  H
   -1.64391911   12.83021727   10.60486966   2      45  H
    1.25424783   12.69278934    7.36565296   2      46  H
   -1.23186906   15.25998696   10.88966961   2      47  H
    1.68154933   15.13277093    7.63815428   2      48  H
   -1.49851842   17.56297372   10.45689279   2      49  H
   -0.18121642   17.25064274   11.67831816   2      50  H
   -0.22831275   18.80458769   10.76435187   2      51  H
    0.71546453    1.62823789    8.69545791   2      52  H
   -0.92440559    1.66988401    7.90064771   2      53  H
   -0.49150711    0.33049084    9.02902301   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   114
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54982

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1963    -5649.1951    -5649.1951  0.00039 -3.1201
   scf:    2    -5649.1964    -5649.1963    -5649.1963  0.00065 -3.1283
   scf:    3    -5649.1963    -5649.1956    -5649.1956  0.00019 -3.1232
   scf:    4    -5649.1963    -5649.1963    -5649.1963  0.00004 -3.1222

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00003513
SCF cycle converged after    4 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1963

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.002558    0.003214   -0.004002
----------------------------------------
   Max    0.027146
   Res    0.010495    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.027146    constrained

Stress-tensor-Voigt (kbar):        0.00        0.00        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.3072
Target enthalpy (eV/cell)    -5649.1963
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.421   0.748   0.166   0.528   0.195   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.371   0.757   0.218   0.563   0.197   0.669
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.453   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.686   0.493   0.464   0.250   0.466
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.519   0.492   0.559   0.737   0.590   0.410   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.380   0.705   0.267   0.557   0.269   0.609
              0.049   0.036   0.007   0.040   0.049
   8  4.113   0.510   0.496   0.495   0.698   0.624   0.487   0.255   0.307
              0.066   0.042   0.033   0.045   0.057
  10  3.905   0.371   0.588   0.316   0.608   0.393   0.575   0.344   0.529
              0.048   0.040   0.025   0.026   0.042
  11  3.806   0.303   0.603   0.133   0.696   0.506   0.727   0.265   0.455
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.273   0.682   0.359   0.632   0.254   0.549
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.129   0.689   0.545   0.738   0.256   0.419
              0.028   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.629   0.220   0.480   0.302   0.655
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.075   0.822   0.378   0.279   0.095   0.509   0.576   0.789
              0.017   0.028   0.034   0.031   0.046
  16  3.941   0.408   0.562   0.454   0.482   0.604   0.479   0.453   0.323
              0.031   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.608   0.445   0.255   0.623   0.512   0.624   0.303
              0.036   0.037   0.025   0.011   0.022
  18  3.786   0.299   0.612   0.326   0.346   0.606   0.596   0.558   0.311
              0.032   0.044   0.025   0.014   0.017
  19  3.815   0.290   0.606   0.362   0.382   0.650   0.570   0.532   0.300
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.471   0.272   0.626   0.491   0.611   0.313
              0.033   0.037   0.023   0.010   0.020
  21  3.891   0.373   0.591   0.271   0.429   0.588   0.609   0.503   0.338
              0.045   0.047   0.044   0.024   0.030
  22  3.937   0.406   0.569   0.453   0.502   0.554   0.479   0.418   0.375
              0.035   0.047   0.036   0.024   0.040
  23  3.787   0.304   0.614   0.410   0.414   0.429   0.531   0.485   0.466
              0.035   0.036   0.022   0.015   0.025
  24  3.799   0.309   0.603   0.386   0.387   0.528   0.550   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.429   0.411   0.557   0.518   0.499   0.384
              0.034   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.439   0.474   0.456   0.512   0.448   0.454
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.281   0.499   0.516   0.597   0.435   0.412
              0.043   0.043   0.039   0.022   0.043
  30  3.379  -0.158   0.882   0.106   0.210   0.173   0.744   0.639   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.157   0.882   0.129   0.234   0.127   0.719   0.613   0.729
              0.007   0.014   0.032   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.241   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.351   0.023   0.025   0.041
  39  1.183   0.729   0.358   0.029   0.030   0.037
  40  1.177   0.752   0.339   0.023   0.024   0.040
  41  1.238   0.849   0.286   0.025   0.041   0.036
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.846   0.288   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.828   0.298   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.177   0.731   0.347   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.172   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.624   0.328   0.734   0.744   0.832   0.375   0.452   0.416   0.617
              0.027   0.016   0.023   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.240   0.386   1.356   1.663   0.961   0.045   0.036   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.069   1.427   1.552   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.981   1.363   1.708   0.115   0.038   0.003
              0.048   0.067   0.050   0.028   0.051

mulliken: Qtot =      154.000

cgvc: Finished line minimization   47.  Mean atomic displacement =    0.0043

                     ====================================
                        Begin CG opt. move =    114
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72635626   10.27327385    8.95974555   1       1  C
    0.61937423    8.88326819    9.08790584   1       2  C
   -0.42149569   11.10043403    8.87244071   1       3  C
   -0.65294982    8.26755381    9.16832910   1       4  C
   -1.70819405   10.48179018    8.79257054   1       5  C
   -1.80606874    9.07605432    9.00011533   1       6  C
   -2.87020843   11.22610408    8.47761409   3       7  N
   -4.10035314   10.94956278    9.10749471   1       8  C
   -3.39667926    8.27012180    8.91873657   4       9  S
   -4.44786330    9.60946773    9.43210880   1      10  C
   -5.02985953   11.97700888    9.40138833   1      11  C
   -6.27740287   11.67422120    9.98274749   1      12  C
   -5.67446123    9.32011464   10.06065841   1      13  C
   -6.60122877   10.34888351   10.32282678   1      14  C
   -2.81240778   12.34365541    7.54194636   1      15  C
   -0.76170754    6.79135134    9.39067662   1      16  C
   -0.21782069    5.86907137    8.46885041   1      17  C
   -1.38260278    6.27778029   10.55866159   1      18  C
   -0.28672009    4.47998820    8.69215321   1      19  C
   -1.45095884    4.89892329   10.79378124   1      20  C
   -0.90533040    3.97824364    9.86040115   1      21  C
   -0.23139160   12.57803695    8.96298474   1      22  C
   -0.92381998   13.33833656    9.93668380   1      23  C
    0.70942264   13.25508914    8.14652165   1      24  C
   -0.68867544   14.71558173   10.09813114   1      25  C
    0.94736828   14.62845308    8.29453130   1      26  C
    0.25287184   15.38195402    9.27651204   1      27  C
    0.65579882   17.10726868    9.37217488   4      28  S
   -1.05846136    2.25942147   10.27781456   4      29  S
   -0.42349886   17.71329035   10.69714294   1      30  C
   -0.36692367    1.41717982    8.82829777   1      31  C
    1.72170595   10.75072267    8.99809240   2      32  H
    1.52690769    8.26326236    9.19809583   2      33  H
   -4.77234870   13.02543871    9.16947573   2      34  H
   -6.99617674   12.49034027   10.17815741   2      35  H
   -5.91246807    8.27116952   10.31454816   2      36  H
   -7.57243565   10.11013556   10.78983187   2      37  H
   -1.95385931   12.19700607    6.85299897   2      38  H
   -2.68519227   13.34139042    8.02472156   2      39  H
   -3.75074503   12.35175516    6.94254575   2      40  H
    0.25786866    6.24498759    7.54427178   2      41  H
   -1.80696816    6.98127452   11.29803132   2      42  H
    0.14736564    3.79610757    7.94314956   2      43  H
   -1.92904717    4.52315238   11.71798452   2      44  H
   -1.64749355   12.83216261   10.60266307   2      45  H
    1.25393151   12.69190387    7.36625880   2      46  H
   -1.23412153   15.26183414   10.88667150   2      47  H
    1.68219274   15.13224859    7.63916490   2      48  H
   -1.49846700   17.56370607   10.45648632   2      49  H
   -0.18164624   17.24826899   11.67740570   2      50  H
   -0.22675549   18.80388713   10.76553065   2      51  H
    0.71583789    1.63149405    8.69500336   2      52  H
   -0.92337726    1.67102590    7.89987703   2      53  H
   -0.48912219    0.33164553    9.02768160   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   115
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54948

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1967    -5649.2024    -5649.2024  0.00574 -3.1228
   scf:    2    -5649.1970    -5649.1965    -5649.1965  0.00187 -3.1310
   scf:    3    -5649.1967    -5649.1988    -5649.1988  0.00217 -3.1271
   scf:    4    -5649.1966    -5649.1967    -5649.1967  0.00041 -3.1242
   scf:    5    -5649.1966    -5649.1966    -5649.1966  0.00005 -3.1255

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005203
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1966

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.007023    0.009435   -0.002448
----------------------------------------
   Max    0.037223
   Res    0.009968    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.037223    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.00        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2552
Target enthalpy (eV/cell)    -5649.1966
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.421   0.748   0.166   0.528   0.196   0.707
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.371   0.757   0.219   0.563   0.197   0.668
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.453   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.493   0.464   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.519   0.492   0.559   0.737   0.590   0.410   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.380   0.705   0.267   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.113   0.510   0.496   0.495   0.698   0.624   0.487   0.255   0.307
              0.066   0.042   0.033   0.045   0.057
  10  3.905   0.371   0.588   0.316   0.607   0.393   0.575   0.344   0.529
              0.048   0.041   0.025   0.025   0.042
  11  3.806   0.303   0.602   0.133   0.696   0.506   0.727   0.265   0.455
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.273   0.682   0.360   0.632   0.254   0.548
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.129   0.689   0.546   0.739   0.256   0.419
              0.028   0.015   0.016   0.024   0.044
  14  3.776   0.275   0.616   0.472   0.628   0.221   0.480   0.302   0.654
              0.034   0.031   0.008   0.013   0.041
  15  3.529  -0.075   0.822   0.378   0.278   0.095   0.509   0.577   0.789
              0.017   0.028   0.034   0.031   0.046
  16  3.941   0.409   0.562   0.454   0.482   0.604   0.479   0.452   0.323
              0.031   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.608   0.445   0.255   0.622   0.511   0.624   0.303
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.299   0.612   0.325   0.347   0.605   0.597   0.557   0.312
              0.032   0.044   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.361   0.383   0.649   0.571   0.531   0.301
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.471   0.273   0.625   0.491   0.611   0.313
              0.033   0.037   0.023   0.010   0.020
  21  3.891   0.373   0.590   0.271   0.430   0.588   0.608   0.502   0.338
              0.045   0.047   0.044   0.024   0.030
  22  3.937   0.406   0.569   0.453   0.503   0.554   0.479   0.418   0.375
              0.035   0.047   0.035   0.024   0.040
  23  3.787   0.304   0.614   0.410   0.415   0.428   0.531   0.484   0.467
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.386   0.387   0.528   0.550   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.428   0.412   0.557   0.519   0.498   0.384
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.439   0.474   0.455   0.512   0.447   0.455
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.374   0.589   0.281   0.500   0.515   0.597   0.434   0.413
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.106   0.210   0.173   0.744   0.639   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.157   0.882   0.129   0.234   0.128   0.719   0.614   0.728
              0.007   0.014   0.032   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.852   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.023   0.025   0.041
  39  1.183   0.729   0.359   0.029   0.030   0.037
  40  1.177   0.752   0.339   0.023   0.024   0.040
  41  1.238   0.849   0.287   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.245   0.846   0.288   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.828   0.298   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.177   0.731   0.347   0.032   0.032   0.036
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.624   0.328   0.734   0.745   0.831   0.375   0.452   0.416   0.617
              0.027   0.016   0.023   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.386   1.356   1.662   0.961   0.045   0.036   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.069   1.426   1.552   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.075   1.250   0.371   0.981   1.364   1.708   0.115   0.038   0.003
              0.048   0.066   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    115
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72647872   10.27339248    8.96231203   1       1  C
    0.62013641    8.88350191    9.08888384   1       2  C
   -0.42166403   11.09995284    8.87365219   1       3  C
   -0.65318466    8.26725558    9.16719823   1       4  C
   -1.70903241   10.48106777    8.79274425   1       5  C
   -1.80679449    9.07587120    8.99903179   1       6  C
   -2.86955216   11.22441752    8.47644388   3       7  N
   -4.09940990   10.94950327    9.10707278   1       8  C
   -3.39742730    8.27058879    8.91787467   4       9  S
   -4.44815732    9.61040917    9.43248128   1      10  C
   -5.02678280   11.97758574    9.40434426   1      11  C
   -6.27426053   11.67538518    9.98580390   1      12  C
   -5.67338034    9.32124457   10.06247651   1      13  C
   -6.59890869   10.35059093   10.32605410   1      14  C
   -2.81253784   12.34328528    7.54000598   1      15  C
   -0.76168950    6.79053136    9.38989714   1      16  C
   -0.21544925    5.86833718    8.46882337   1      17  C
   -1.38598254    6.27682882   10.55606983   1      18  C
   -0.28427706    4.47905758    8.69331965   1      19  C
   -1.45452849    4.89843484   10.79081065   1      20  C
   -0.90661062    3.97895091    9.85964025   1      21  C
   -0.23260818   12.57709127    8.96325890   1      22  C
   -0.92696503   13.33910498    9.93517178   1      23  C
    0.70966809   13.25446388    8.14802577   1      24  C
   -0.69147895   14.71570423   10.09490042   1      25  C
    0.94765036   14.62703992    8.29535095   1      26  C
    0.25235591   15.38191526    9.27612465   1      27  C
    0.65526889   17.10668040    9.37116834   4      28  S
   -1.05986775    2.25800686   10.27702739   4      29  S
   -0.42271734   17.71217751   10.69633718   1      30  C
   -0.36587936    1.41935961    8.82772238   1      31  C
    1.72107057   10.74991568    9.00090519   2      32  H
    1.52801465    8.26307275    9.20027951   2      33  H
   -4.76829712   13.02721678    9.17314842   2      34  H
   -6.99281033   12.49316013   10.18327299   2      35  H
   -5.91122552    8.27243947   10.31519628   2      36  H
   -7.56932759   10.11227792   10.79439146   2      37  H
   -1.95202852   12.19767009    6.85258162   2      38  H
   -2.68734011   13.33984633    8.02422909   2      39  H
   -3.74951953   12.35040886    6.93849233   2      40  H
    0.26150320    6.24220036    7.54453219   2      41  H
   -1.81177343    6.98205556   11.29286425   2      42  H
    0.15118018    3.79450874    7.94683666   2      43  H
   -1.93502399    4.52396387   11.71529256   2      44  H
   -1.65321266   12.83527516   10.59913252   2      45  H
    1.25342541   12.69048713    7.36722814   2      46  H
   -1.23772549   15.26478961   10.88187453   2      47  H
    1.68322219   15.13141284    7.64078190   2      48  H
   -1.49838473   17.56487782   10.45583596   2      49  H
   -0.18233395   17.24447098   11.67594576   2      50  H
   -0.22426388   18.80276623   10.76741670   2      51  H
    0.71643526    1.63670389    8.69427608   2      52  H
   -0.92173194    1.67285292    7.89864394   2      53  H
   -0.48530632    0.33349304    9.02553535   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   116
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      12:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54941

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1963    -5649.2050    -5649.2050  0.01234 -3.1242
   scf:    2    -5649.1971    -5649.1957    -5649.1957  0.00278 -3.1453
   scf:    3    -5649.1963    -5649.1985    -5649.1985  0.00350 -3.1368
   scf:    4    -5649.1961    -5649.1961    -5649.1961  0.00067 -3.1277
   scf:    5    -5649.1961    -5649.1960    -5649.1960  0.00010 -3.1304

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009657
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1961

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.006724    0.006913   -0.002807
----------------------------------------
   Max    0.120553
   Res    0.029367    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.120553    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.00        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2040
Target enthalpy (eV/cell)    -5649.1961
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.421   0.747   0.165   0.528   0.196   0.707
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.606   0.371   0.757   0.219   0.563   0.197   0.668
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.453   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.432   0.549   0.471   0.688   0.493   0.464   0.249   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.149   0.519   0.492   0.560   0.737   0.590   0.409   0.244   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.380   0.705   0.267   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.113   0.509   0.496   0.495   0.697   0.624   0.488   0.255   0.307
              0.066   0.042   0.033   0.045   0.057
  10  3.905   0.371   0.588   0.316   0.607   0.393   0.575   0.345   0.529
              0.048   0.041   0.025   0.025   0.042
  11  3.806   0.304   0.602   0.134   0.696   0.506   0.726   0.264   0.455
              0.031   0.016   0.014   0.021   0.036
  12  3.773   0.282   0.613   0.273   0.681   0.361   0.632   0.254   0.547
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.299   0.603   0.128   0.688   0.546   0.739   0.257   0.419
              0.027   0.015   0.016   0.024   0.044
  14  3.776   0.275   0.616   0.472   0.627   0.221   0.480   0.303   0.654
              0.034   0.031   0.008   0.013   0.041
  15  3.528  -0.075   0.822   0.378   0.277   0.095   0.508   0.577   0.788
              0.017   0.028   0.034   0.031   0.046
  16  3.941   0.409   0.562   0.454   0.483   0.604   0.479   0.452   0.323
              0.031   0.050   0.041   0.024   0.031
  17  3.800   0.302   0.608   0.446   0.255   0.621   0.511   0.624   0.304
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.298   0.612   0.324   0.349   0.604   0.598   0.556   0.313
              0.032   0.044   0.025   0.014   0.018
  19  3.814   0.289   0.606   0.360   0.384   0.647   0.572   0.530   0.302
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.302   0.600   0.472   0.273   0.623   0.491   0.610   0.315
              0.033   0.037   0.023   0.010   0.020
  21  3.891   0.373   0.590   0.272   0.431   0.587   0.607   0.502   0.339
              0.045   0.047   0.044   0.024   0.030
  22  3.937   0.406   0.569   0.452   0.503   0.554   0.479   0.417   0.375
              0.035   0.047   0.035   0.024   0.040
  23  3.787   0.303   0.614   0.411   0.416   0.426   0.530   0.483   0.469
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.385   0.387   0.528   0.550   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.427   0.414   0.556   0.520   0.496   0.385
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.439   0.475   0.455   0.512   0.447   0.455
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.373   0.590   0.280   0.500   0.514   0.598   0.434   0.414
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.106   0.210   0.173   0.744   0.639   0.680
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.157   0.882   0.127   0.233   0.128   0.720   0.614   0.728
              0.007   0.014   0.032   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.852   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.177   0.737   0.351   0.023   0.025   0.041
  39  1.183   0.728   0.359   0.029   0.030   0.037
  40  1.177   0.752   0.339   0.023   0.024   0.039
  41  1.238   0.849   0.287   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.245   0.845   0.288   0.037   0.037   0.038
  44  1.241   0.857   0.281   0.025   0.042   0.037
  45  1.230   0.828   0.298   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.731   0.347   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.624   0.327   0.735   0.746   0.831   0.375   0.452   0.416   0.618
              0.027   0.016   0.023   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.386   1.356   1.662   0.961   0.045   0.036   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.249   0.372   1.069   1.425   1.552   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.075   1.251   0.371   0.982   1.364   1.709   0.114   0.038   0.002
              0.048   0.066   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    116
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72636523   10.27328254    8.95993348   1       1  C
    0.61943004    8.88328531    9.08797746   1       2  C
   -0.42150802   11.10039880    8.87252943   1       3  C
   -0.65296702    8.26753198    9.16824629   1       4  C
   -1.70825544   10.48173728    8.79258326   1       5  C
   -1.80612188    9.07604091    9.00003599   1       6  C
   -2.87016037   11.22598058    8.47752840   3       7  N
   -4.10028407   10.94955843    9.10746381   1       8  C
   -3.39673403    8.27015600    8.91867345   4       9  S
   -4.44788483    9.60953667    9.43213608   1      10  C
   -5.02963423   11.97705112    9.40160478   1      11  C
   -6.27717277   11.67430643    9.98297130   1      12  C
   -5.67438208    9.32019738   10.06079154   1      13  C
   -6.60105888   10.34900854   10.32306311   1      14  C
   -2.81241731   12.34362831    7.54180427   1      15  C
   -0.76170622    6.79129130    9.39061955   1      16  C
   -0.21764704    5.86901761    8.46884843   1      17  C
   -1.38285026    6.27771062   10.55847181   1      18  C
   -0.28654120    4.47992005    8.69223862   1      19  C
   -1.45122023    4.89888753   10.79356371   1      20  C
   -0.90542415    3.97829544    9.86034543   1      21  C
   -0.23148068   12.57796770    8.96300481   1      22  C
   -0.92405028   13.33839283    9.93657308   1      23  C
    0.70944062   13.25504335    8.14663179   1      24  C
   -0.68888073   14.71559070   10.09789457   1      25  C
    0.94738894   14.62834960    8.29459132   1      26  C
    0.25283406   15.38195118    9.27648367   1      27  C
    0.65576002   17.10722560    9.37210118   4      28  S
   -1.05856434    2.25931788   10.27775692   4      29  S
   -0.42344163   17.71320886   10.69708394   1      30  C
   -0.36684720    1.41733944    8.82825563   1      31  C
    1.72165943   10.75066358    8.99829837   2      32  H
    1.52698875    8.26324847    9.19825573   2      33  H
   -4.77205202   13.02556891    9.16974467   2      34  H
   -6.99593023   12.49054675   10.17853201   2      35  H
   -5.91237708    8.27126251   10.31459562   2      36  H
   -7.57220806   10.11029244   10.79016575   2      37  H
   -1.95372525   12.19705470    6.85296841   2      38  H
   -2.68534955   13.34127735    8.02468550   2      39  H
   -3.75065529   12.35165657    6.94224893   2      40  H
    0.25813480    6.24478349    7.54429085   2      41  H
   -1.80732003    6.98133171   11.29765296   2      42  H
    0.14764497    3.79599049    7.94341956   2      43  H
   -1.92948483    4.52321180   11.71778740   2      44  H
   -1.64791234   12.83239053   10.60240454   2      45  H
    1.25389445   12.69180013    7.36632978   2      46  H
   -1.23438544   15.26205055   10.88632024   2      47  H
    1.68226812   15.13218739    7.63928331   2      48  H
   -1.49846098   17.56379187   10.45643869   2      49  H
   -0.18169660   17.24799088   11.67729880   2      50  H
   -0.22657304   18.80380505   10.76566876   2      51  H
    0.71588163    1.63187554    8.69495011   2      52  H
   -0.92325678    1.67115968    7.89978673   2      53  H
   -0.48884277    0.33178082    9.02752444   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   117
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      49:  158    1:   36   52:  180
           5       1:   48    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54948

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1968    -5649.1877    -5649.1877  0.00138 -3.1267
   scf:    2    -5649.1975    -5649.1963    -5649.1963  0.00194 -3.1224
   scf:    3    -5649.1967    -5649.1925    -5649.1925  0.00096 -3.1248
   scf:    4    -5649.1967    -5649.1963    -5649.1963  0.00056 -3.1262
   scf:    5    -5649.1966    -5649.1966    -5649.1966  0.00012 -3.1249
   scf:    6    -5649.1966    -5649.1966    -5649.1966  0.00007 -3.1248

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00006562
SCF cycle converged after    6 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1966

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.006797    0.010183   -0.002686
----------------------------------------
   Max    0.043230
   Res    0.010945    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.043230    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.00        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2668
Target enthalpy (eV/cell)    -5649.1966
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.421   0.748   0.166   0.528   0.196   0.707
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.371   0.757   0.219   0.563   0.197   0.668
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.453   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.493   0.464   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.519   0.492   0.559   0.737   0.590   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.380   0.705   0.267   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.113   0.510   0.496   0.495   0.698   0.624   0.487   0.255   0.307
              0.066   0.042   0.033   0.045   0.057
  10  3.905   0.371   0.588   0.316   0.607   0.393   0.575   0.344   0.529
              0.048   0.041   0.025   0.025   0.042
  11  3.806   0.303   0.602   0.133   0.696   0.506   0.727   0.265   0.455
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.273   0.682   0.360   0.632   0.254   0.548
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.129   0.689   0.546   0.739   0.256   0.419
              0.028   0.015   0.016   0.024   0.044
  14  3.776   0.275   0.616   0.472   0.628   0.221   0.480   0.302   0.654
              0.034   0.031   0.008   0.013   0.041
  15  3.529  -0.075   0.822   0.378   0.278   0.095   0.509   0.577   0.788
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.409   0.562   0.454   0.482   0.604   0.479   0.452   0.323
              0.031   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.608   0.445   0.255   0.622   0.511   0.624   0.303
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.298   0.612   0.325   0.347   0.605   0.597   0.557   0.312
              0.032   0.044   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.361   0.383   0.649   0.571   0.531   0.301
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.471   0.273   0.625   0.491   0.611   0.313
              0.033   0.037   0.023   0.010   0.020
  21  3.891   0.373   0.590   0.271   0.430   0.588   0.608   0.502   0.338
              0.045   0.047   0.044   0.024   0.030
  22  3.937   0.406   0.569   0.453   0.503   0.554   0.479   0.418   0.375
              0.035   0.047   0.035   0.024   0.040
  23  3.787   0.304   0.614   0.410   0.415   0.428   0.531   0.484   0.467
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.386   0.387   0.528   0.550   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.428   0.412   0.557   0.519   0.498   0.384
              0.034   0.037   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.439   0.474   0.455   0.512   0.447   0.455
              0.034   0.036   0.021   0.012   0.022
  27  3.893   0.374   0.589   0.281   0.500   0.515   0.597   0.434   0.413
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.106   0.210   0.173   0.744   0.639   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.157   0.882   0.128   0.234   0.128   0.719   0.614   0.728
              0.007   0.014   0.032   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.852   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.738   0.351   0.023   0.025   0.041
  39  1.183   0.729   0.359   0.029   0.030   0.037
  40  1.177   0.752   0.339   0.023   0.024   0.040
  41  1.238   0.849   0.287   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.846   0.288   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.828   0.298   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.177   0.731   0.347   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.738   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.328   0.734   0.745   0.831   0.375   0.452   0.416   0.617
              0.027   0.016   0.023   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.386   1.356   1.662   0.961   0.045   0.036   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.069   1.426   1.552   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.075   1.250   0.371   0.981   1.364   1.708   0.115   0.038   0.003
              0.048   0.066   0.050   0.028   0.051

mulliken: Qtot =      154.000

cgvc: Finished line minimization   48.  Mean atomic displacement =    0.0048

                     ====================================
                        Begin CG opt. move =    117
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72591357   10.27260641    8.96151168   1       1  C
    0.61988768    8.88270048    9.08856864   1       2  C
   -0.42168094   11.10013113    8.87355969   1       3  C
   -0.65277095    8.26713248    9.16723956   1       4  C
   -1.70826007   10.48129727    8.79272485   1       5  C
   -1.80628051    9.07571482    8.99951346   1       6  C
   -2.87043124   11.22558360    8.47625301   3       7  N
   -4.09931954   10.94979881    9.10747648   1       8  C
   -3.39718859    8.27074582    8.91806017   4       9  S
   -4.44763583    9.61028290    9.43241655   1      10  C
   -5.02725208   11.97772424    9.40337216   1      11  C
   -6.27488806   11.67594063    9.98508214   1      12  C
   -5.67363348    9.32088883   10.06208780   1      13  C
   -6.59969204   10.35061652   10.32516198   1      14  C
   -2.81276308   12.34271156    7.54080320   1      15  C
   -0.76165476    6.79099273    9.39024820   1      16  C
   -0.21615242    5.86852557    8.46924021   1      17  C
   -1.38535853    6.27779066   10.55645516   1      18  C
   -0.28446287    4.47986099    8.69286267   1      19  C
   -1.45375685    4.89892534   10.79271495   1      20  C
   -0.90637190    3.97745193    9.85986254   1      21  C
   -0.23248087   12.57740440    8.96313262   1      22  C
   -0.92597467   13.33863399    9.93541281   1      23  C
    0.70987013   13.25424312    8.14757398   1      24  C
   -0.69093804   14.71631634   10.09607222   1      25  C
    0.94794072   14.62811118    8.29481582   1      26  C
    0.25305442   15.38144280    9.27600617   1      27  C
    0.65526490   17.10674587    9.37107849   4      28  S
   -1.05982059    2.25867016   10.27704265   4      29  S
   -0.42323863   17.71267228   10.69681621   1      30  C
   -0.36598152    1.41867929    8.82748543   1      31  C
    1.72119745   10.75079680    9.00034553   2      32  H
    1.52746882    8.26275789    9.19950813   2      33  H
   -4.76981567   13.02634527    9.17211744   2      34  H
   -6.99319812   12.49209299   10.18232818   2      35  H
   -5.91139559    8.27173637   10.31508517   2      36  H
   -7.57039422   10.11167994   10.79331009   2      37  H
   -1.95251234   12.19726077    6.85309046   2      38  H
   -2.68702775   13.34066074    8.02428649   2      39  H
   -3.74981048   12.35062211    6.93977471   2      40  H
    0.26082716    6.24317669    7.54443758   2      41  H
   -1.81107720    6.98168109   11.29371542   2      42  H
    0.15024694    3.79463610    7.94593035   2      43  H
   -1.93349842    4.52363512   11.71523523   2      44  H
   -1.65204772   12.83437211   10.59998749   2      45  H
    1.25390177   12.69084299    7.36707861   2      46  H
   -1.23732466   15.26398266   10.88280556   2      47  H
    1.68282488   15.13163119    7.64040814   2      48  H
   -1.49828062   17.56463214   10.45605049   2      49  H
   -0.18228696   17.24523645   11.67626004   2      50  H
   -0.22470191   18.80315495   10.76704034   2      51  H
    0.71622667    1.63555288    8.69457200   2      52  H
   -0.92211644    1.67239449    7.89891116   2      53  H
   -0.48619894    0.33290699    9.02617371   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   118
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      12:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54954

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1971    -5649.2022    -5649.2022  0.00693 -3.1245
   scf:    2    -5649.1973    -5649.1969    -5649.1969  0.00138 -3.1364
   scf:    3    -5649.1971    -5649.1981    -5649.1981  0.00156 -3.1322
   scf:    4    -5649.1970    -5649.1970    -5649.1970  0.00016 -3.1266
   scf:    5    -5649.1970    -5649.1970    -5649.1970  0.00006 -3.1275

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00006145
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1970

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.008757    0.009113   -0.001019
----------------------------------------
   Max    0.028358
   Res    0.009774    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.028358    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.00        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2637
Target enthalpy (eV/cell)    -5649.1970
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.421   0.747   0.166   0.528   0.196   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.371   0.757   0.219   0.563   0.197   0.668
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.453   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.493   0.464   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.519   0.492   0.559   0.737   0.590   0.410   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.395   0.580   0.380   0.705   0.267   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.113   0.509   0.496   0.495   0.697   0.624   0.488   0.255   0.307
              0.066   0.042   0.033   0.045   0.057
  10  3.905   0.371   0.588   0.316   0.607   0.393   0.575   0.345   0.529
              0.048   0.041   0.025   0.025   0.042
  11  3.806   0.303   0.602   0.133   0.696   0.506   0.727   0.265   0.455
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.273   0.681   0.360   0.632   0.254   0.548
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.128   0.689   0.546   0.739   0.256   0.419
              0.027   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.628   0.221   0.480   0.303   0.654
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.075   0.822   0.379   0.278   0.095   0.509   0.577   0.788
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.409   0.562   0.454   0.483   0.604   0.479   0.452   0.323
              0.031   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.607   0.446   0.256   0.621   0.511   0.623   0.304
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.298   0.612   0.324   0.348   0.604   0.598   0.556   0.313
              0.032   0.044   0.025   0.014   0.018
  19  3.815   0.289   0.606   0.360   0.384   0.648   0.572   0.530   0.301
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.471   0.274   0.624   0.491   0.610   0.314
              0.033   0.037   0.023   0.010   0.020
  21  3.891   0.374   0.590   0.271   0.431   0.588   0.608   0.502   0.338
              0.045   0.047   0.044   0.024   0.030
  22  3.937   0.406   0.569   0.453   0.503   0.554   0.479   0.418   0.375
              0.035   0.047   0.035   0.024   0.040
  23  3.787   0.304   0.614   0.411   0.416   0.426   0.530   0.483   0.469
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.386   0.387   0.528   0.550   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.427   0.414   0.556   0.520   0.496   0.385
              0.034   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.439   0.474   0.455   0.512   0.447   0.455
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.373   0.590   0.281   0.500   0.514   0.597   0.434   0.414
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.106   0.211   0.173   0.744   0.638   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.157   0.882   0.128   0.234   0.128   0.720   0.614   0.728
              0.007   0.014   0.032   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.177   0.738   0.351   0.023   0.025   0.041
  39  1.183   0.729   0.359   0.029   0.030   0.037
  40  1.177   0.752   0.339   0.023   0.024   0.040
  41  1.238   0.849   0.286   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.245   0.846   0.288   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.828   0.298   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.171   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.731   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.327   0.734   0.745   0.830   0.375   0.452   0.416   0.617
              0.027   0.016   0.023   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.386   1.356   1.662   0.961   0.045   0.036   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.249   0.372   1.069   1.426   1.553   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.075   1.250   0.371   0.982   1.364   1.707   0.115   0.038   0.003
              0.048   0.066   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    118
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72519093   10.27152460    8.96403680   1       1  C
    0.62061990    8.88176476    9.08951452   1       2  C
   -0.42195760   11.09970286    8.87520811   1       3  C
   -0.65245724    8.26649329    9.16562879   1       4  C
   -1.70826746   10.48059326    8.79295140   1       5  C
   -1.80653432    9.07519309    8.99867741   1       6  C
   -2.87086461   11.22494843    8.47421239   3       7  N
   -4.09777630   10.95018343    9.10749674   1       8  C
   -3.39791587    8.27168954    8.91707892   4       9  S
   -4.44723744    9.61147687    9.43286531   1      10  C
   -5.02344064   11.97880122    9.40619997   1      11  C
   -6.27123253   11.67855535    9.98845949   1      12  C
   -5.67243572    9.32199515   10.06416181   1      13  C
   -6.59750510   10.35318930   10.32852019   1      14  C
   -2.81331631   12.34124477    7.53920148   1      15  C
   -0.76157242    6.79051503    9.38965405   1      16  C
   -0.21376103    5.86773830    8.46986707   1      17  C
   -1.38937175    6.27791874   10.55322851   1      18  C
   -0.28113754    4.47976649    8.69386116   1      19  C
   -1.45781545    4.89898584   10.79135694   1      20  C
   -0.90788830    3.97610233    9.85908991   1      21  C
   -0.23408118   12.57650311    8.96333712   1      22  C
   -0.92905370   13.33901985    9.93355638   1      23  C
    0.71055735   13.25296274    8.14908148   1      24  C
   -0.69422974   14.71747736   10.09315646   1      25  C
    0.94882358   14.62772973    8.29517501   1      26  C
    0.25340699   15.38062939    9.27524216   1      27  C
    0.65447271   17.10597830    9.36944218   4      28  S
   -1.06183060    2.25763381   10.27589983   4      29  S
   -0.42291384   17.71181376   10.69638784   1      30  C
   -0.36459644    1.42082306    8.82625312   1      31  C
    1.72045828   10.75100994    9.00362097   2      32  H
    1.52823692    8.26197297    9.20151197   2      33  H
   -4.76623750   13.02758744    9.17591388   2      34  H
   -6.98882673   12.49456696   10.18840207   2      35  H
   -5.90982520    8.27249454   10.31586844   2      36  H
   -7.56749209   10.11389994   10.79834104   2      37  H
   -1.95057169   12.19759049    6.85328573   2      38  H
   -2.68971286   13.33967416    8.02364808   2      39  H
   -3.74845878   12.34896698    6.93581595   2      40  H
    0.26513492    6.24060582    7.54467234   2      41  H
   -1.81708866    6.98224010   11.28741537   2      42  H
    0.15441009    3.79246909    7.94994762   2      43  H
   -1.93992015    4.52431241   11.71115176   2      44  H
   -1.65866431   12.83754262   10.59612020   2      45  H
    1.25391347   12.68931155    7.36827673   2      46  H
   -1.24202741   15.26707402   10.87718207   2      47  H
    1.68371570   15.13074126    7.64220787   2      48  H
   -1.49799204   17.56597657   10.45542935   2      49  H
   -0.18323155   17.24082937   11.67459804   2      50  H
   -0.22170812   18.80211480   10.76923487   2      51  H
    0.71677872    1.64143662    8.69396703   2      52  H
   -0.92029190    1.67437020    7.89751023   2      53  H
   -0.48196882    0.33470888    9.02401255   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   119
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      12:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54939

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1968    -5649.2043    -5649.2043  0.01227 -3.1228
   scf:    2    -5649.1974    -5649.1964    -5649.1964  0.00201 -3.1561
   scf:    3    -5649.1968    -5649.1984    -5649.1984  0.00305 -3.1438
   scf:    4    -5649.1967    -5649.1966    -5649.1966  0.00026 -3.1291
   scf:    5    -5649.1966    -5649.1966    -5649.1966  0.00010 -3.1311

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009693
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1966

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.009303    0.010045   -0.000968
----------------------------------------
   Max    0.113308
   Res    0.026968    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.113308    constrained

Stress-tensor-Voigt (kbar):        0.00        0.00        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2632
Target enthalpy (eV/cell)    -5649.1966
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.295   0.609   0.420   0.747   0.167   0.529   0.196   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.371   0.757   0.219   0.563   0.197   0.668
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.710   0.453   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.432   0.549   0.471   0.688   0.493   0.464   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.519   0.492   0.559   0.737   0.589   0.410   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.943   0.395   0.580   0.380   0.705   0.267   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.509   0.496   0.494   0.697   0.625   0.488   0.255   0.307
              0.066   0.042   0.033   0.045   0.057
  10  3.905   0.371   0.588   0.316   0.606   0.393   0.575   0.345   0.529
              0.048   0.041   0.025   0.025   0.042
  11  3.806   0.303   0.602   0.133   0.696   0.506   0.727   0.265   0.455
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.273   0.681   0.360   0.631   0.255   0.547
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.128   0.689   0.546   0.739   0.256   0.418
              0.027   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.627   0.223   0.480   0.303   0.653
              0.034   0.031   0.008   0.013   0.041
  15  3.531  -0.074   0.821   0.379   0.278   0.095   0.508   0.577   0.788
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.408   0.562   0.454   0.483   0.604   0.479   0.451   0.324
              0.031   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.607   0.447   0.256   0.620   0.511   0.623   0.305
              0.036   0.036   0.025   0.011   0.022
  18  3.785   0.297   0.612   0.323   0.350   0.602   0.599   0.555   0.314
              0.032   0.043   0.025   0.014   0.018
  19  3.815   0.289   0.606   0.359   0.387   0.647   0.573   0.528   0.302
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.301   0.601   0.471   0.275   0.623   0.490   0.609   0.315
              0.033   0.037   0.023   0.010   0.020
  21  3.891   0.375   0.590   0.271   0.432   0.587   0.608   0.500   0.338
              0.045   0.047   0.044   0.024   0.030
  22  3.938   0.406   0.569   0.453   0.503   0.554   0.479   0.417   0.375
              0.035   0.047   0.035   0.024   0.040
  23  3.787   0.304   0.614   0.412   0.418   0.424   0.529   0.482   0.471
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.310   0.603   0.385   0.388   0.528   0.549   0.507   0.397
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.426   0.416   0.555   0.520   0.494   0.386
              0.034   0.036   0.018   0.012   0.026
  26  3.810   0.302   0.601   0.438   0.475   0.454   0.512   0.447   0.456
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.373   0.590   0.281   0.500   0.513   0.597   0.434   0.415
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.106   0.211   0.173   0.744   0.638   0.680
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.157   0.882   0.127   0.234   0.129   0.721   0.614   0.727
              0.007   0.014   0.032   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.847   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.177   0.738   0.350   0.023   0.025   0.041
  39  1.183   0.729   0.359   0.029   0.030   0.036
  40  1.178   0.752   0.339   0.023   0.024   0.039
  41  1.238   0.849   0.286   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.245   0.845   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.828   0.298   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.242   0.856   0.282   0.028   0.036   0.040
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.730   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.327   0.735   0.746   0.829   0.376   0.452   0.417   0.617
              0.027   0.016   0.023   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.387   1.357   1.661   0.961   0.045   0.037   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.249   0.372   1.069   1.425   1.553   0.094   0.048   0.017
              0.051   0.054   0.045   0.035   0.060
  29  6.074   1.250   0.371   0.982   1.364   1.706   0.114   0.038   0.003
              0.048   0.066   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    119
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72577655   10.27240128    8.96199049   1       1  C
    0.62002653    8.88252305    9.08874800   1       2  C
   -0.42173340   11.10004992    8.87387226   1       3  C
   -0.65271146    8.26701128    9.16693412   1       4  C
   -1.70826147   10.48116378    8.79276781   1       5  C
   -1.80632864    9.07561589    8.99935492   1       6  C
   -2.87051341   11.22546316    8.47586607   3       7  N
   -4.09902691   10.94987174    9.10748032   1       8  C
   -3.39732649    8.27092477    8.91787410   4       9  S
   -4.44756029    9.61050930    9.43250164   1      10  C
   -5.02652935   11.97792845    9.40390838   1      11  C
   -6.27419490   11.67643644    9.98572256   1      12  C
   -5.67340636    9.32109861   10.06248107   1      13  C
   -6.59927735   10.35110437   10.32579877   1      14  C
   -2.81286798   12.34243343    7.54049948   1      15  C
   -0.76163914    6.79090215    9.39013554   1      16  C
   -0.21569897    5.86837628    8.46935908   1      17  C
   -1.38611952    6.27781495   10.55584332   1      18  C
   -0.28383232    4.47984307    8.69305201   1      19  C
   -1.45452645    4.89893681   10.79245744   1      20  C
   -0.90665944    3.97719602    9.85971603   1      21  C
   -0.23278433   12.57723350    8.96317140   1      22  C
   -0.92655852   13.33870716    9.93506079   1      23  C
    0.71000044   13.25400033    8.14785983   1      24  C
   -0.69156222   14.71653649   10.09551933   1      25  C
    0.94810813   14.62803885    8.29488393   1      26  C
    0.25312127   15.38128856    9.27586130   1      27  C
    0.65511468   17.10660032    9.37076821   4      28  S
   -1.06020173    2.25847365   10.27682595   4      29  S
   -0.42317704   17.71250949   10.69673498   1      30  C
   -0.36571888    1.41908579    8.82725176   1      31  C
    1.72105728   10.75083721    9.00096662   2      32  H
    1.52761446    8.26260906    9.19988810   2      33  H
   -4.76913717   13.02658081    9.17283732   2      34  H
   -6.99236921   12.49256210   10.18347992   2      35  H
   -5.91109781    8.27188014   10.31523369   2      36  H
   -7.56984392   10.11210090   10.79426406   2      37  H
   -1.95214435   12.19732329    6.85312748   2      38  H
   -2.68753690   13.34047366    8.02416544   2      39  H
   -3.74955417   12.35030827    6.93902404   2      40  H
    0.26164400    6.24268920    7.54448209   2      41  H
   -1.81221709    6.98178709   11.29252081   2      42  H
    0.15103636    3.79422519    7.94669211   2      43  H
   -1.93471611    4.52376355   11.71446092   2      44  H
   -1.65330236   12.83497330   10.59925417   2      45  H
    1.25390399   12.69055259    7.36730580   2      46  H
   -1.23821640   15.26456884   10.88173923   2      47  H
    1.68299380   15.13146244    7.64074940   2      48  H
   -1.49822590   17.56488707   10.45593271   2      49  H
   -0.18246608   17.24440078   11.67594489   2      50  H
   -0.22413423   18.80295772   10.76745647   2      51  H
    0.71633135    1.63666856    8.69445729   2      52  H
   -0.92177047    1.67276913    7.89864551   2      53  H
   -0.48539683    0.33324867    9.02576391   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   120
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      20:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:   19   35:   50   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     170:  180   29:   51   45:   52
          49      12:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52     172:  180    1:   28   45:   52
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54948

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1971    -5649.1902    -5649.1902  0.00133 -3.1322
   scf:    2    -5649.1975    -5649.1968    -5649.1968  0.00178 -3.1138
   scf:    3    -5649.1971    -5649.1946    -5649.1946  0.00100 -3.1222
   scf:    4    -5649.1970    -5649.1969    -5649.1969  0.00019 -3.1295
   scf:    5    -5649.1970    -5649.1970    -5649.1970  0.00007 -3.1277

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00006801
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1970

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.009400    0.007108   -0.003915
----------------------------------------
   Max    0.037690
   Res    0.012372    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.037690    constrained

Stress-tensor-Voigt (kbar):        0.00        0.00        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2729
Target enthalpy (eV/cell)    -5649.1970
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.421   0.747   0.166   0.528   0.196   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.371   0.757   0.219   0.563   0.197   0.668
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.453   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.432   0.549   0.471   0.687   0.493   0.464   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.519   0.492   0.559   0.737   0.589   0.410   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.380   0.705   0.267   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.114   0.509   0.496   0.495   0.697   0.624   0.488   0.255   0.307
              0.066   0.042   0.033   0.045   0.057
  10  3.905   0.371   0.588   0.316   0.607   0.393   0.575   0.345   0.529
              0.048   0.041   0.025   0.025   0.042
  11  3.806   0.303   0.602   0.133   0.696   0.506   0.727   0.265   0.455
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.273   0.681   0.360   0.632   0.254   0.548
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.128   0.689   0.546   0.739   0.256   0.419
              0.027   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.628   0.222   0.480   0.303   0.653
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.074   0.822   0.379   0.278   0.095   0.508   0.577   0.788
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.408   0.562   0.454   0.483   0.604   0.479   0.452   0.323
              0.031   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.607   0.446   0.256   0.621   0.511   0.623   0.304
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.298   0.612   0.324   0.349   0.604   0.598   0.556   0.313
              0.032   0.044   0.025   0.014   0.018
  19  3.815   0.289   0.606   0.360   0.385   0.648   0.572   0.529   0.301
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.471   0.274   0.624   0.491   0.610   0.314
              0.033   0.037   0.023   0.010   0.020
  21  3.891   0.374   0.590   0.271   0.431   0.588   0.608   0.501   0.338
              0.045   0.047   0.044   0.024   0.030
  22  3.938   0.406   0.569   0.453   0.503   0.554   0.479   0.418   0.375
              0.035   0.047   0.035   0.024   0.040
  23  3.787   0.304   0.614   0.411   0.416   0.426   0.530   0.483   0.469
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.310   0.603   0.386   0.387   0.528   0.550   0.508   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.427   0.414   0.556   0.520   0.496   0.385
              0.034   0.036   0.018   0.012   0.026
  26  3.810   0.302   0.600   0.439   0.475   0.455   0.512   0.447   0.456
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.373   0.590   0.281   0.500   0.514   0.597   0.434   0.414
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.106   0.211   0.173   0.744   0.638   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.157   0.882   0.128   0.234   0.128   0.720   0.614   0.728
              0.007   0.014   0.032   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.177   0.738   0.351   0.023   0.025   0.041
  39  1.183   0.729   0.359   0.029   0.030   0.036
  40  1.178   0.752   0.339   0.023   0.024   0.039
  41  1.238   0.849   0.286   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.245   0.845   0.288   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.828   0.298   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.731   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.033   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.327   0.735   0.745   0.830   0.375   0.452   0.416   0.617
              0.027   0.016   0.023   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.386   1.356   1.662   0.961   0.045   0.036   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.249   0.372   1.069   1.426   1.553   0.094   0.048   0.017
              0.052   0.054   0.045   0.035   0.060
  29  6.075   1.250   0.371   0.982   1.364   1.707   0.115   0.038   0.003
              0.048   0.066   0.050   0.028   0.051

mulliken: Qtot =      154.000

cgvc: Finished line minimization   49.  Mean atomic displacement =    0.0062

                     ====================================
                        Begin CG opt. move =    120
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72557346   10.27178499    8.96373825   1       1  C
    0.61995521    8.88079924    9.08940369   1       2  C
   -0.42239762   11.09904162    8.87523952   1       3  C
   -0.65246971    8.26616473    9.16581049   1       4  C
   -1.70802314   10.48116826    8.79255231   1       5  C
   -1.80573342    9.07473261    8.99893515   1       6  C
   -2.87037953   11.22488290    8.47399432   3       7  N
   -4.09810799   10.95059376    9.10814324   1       8  C
   -3.39778442    8.27175543    8.91700034   4       9  S
   -4.44680437    9.61099543    9.43296715   1      10  C
   -5.02393250   11.97948627    9.40593980   1      11  C
   -6.27137754   11.67859804    9.98888742   1      12  C
   -5.67264924    9.32270006   10.06406133   1      13  C
   -6.59727183   10.35310896   10.32828084   1      14  C
   -2.81273310   12.34141461    7.53935195   1      15  C
   -0.76139516    6.79078030    9.38884755   1      16  C
   -0.21350706    5.86818609    8.46990668   1      17  C
   -1.38919317    6.27767269   10.55310562   1      18  C
   -0.28183524    4.47915165    8.69499995   1      19  C
   -1.45693671    4.89901769   10.79021489   1      20  C
   -0.90790318    3.97669144    9.85967365   1      21  C
   -0.23343447   12.57736022    8.96323481   1      22  C
   -0.92897665   13.33965638    9.93348403   1      23  C
    0.71049427   13.25312186    8.14900954   1      24  C
   -0.69385736   14.71731422   10.09315419   1      25  C
    0.94872967   14.62671403    8.29511933   1      26  C
    0.25314285   15.38058719    9.27549139   1      27  C
    0.65448219   17.10619353    9.36918531   4      28  S
   -1.06201906    2.25809310   10.27555434   4      29  S
   -0.42297255   17.71220423   10.69677577   1      30  C
   -0.36450424    1.42062253    8.82594201   1      31  C
    1.72009635   10.75146077    9.00374835   2      32  H
    1.52788406    8.26167815    9.20121271   2      33  H
   -4.76662899   13.02719464    9.17564169   2      34  H
   -6.98834861   12.49433314   10.18854226   2      35  H
   -5.90980883    8.27217186   10.31600642   2      36  H
   -7.56776521   10.11401269   10.79820193   2      37  H
   -1.95101157   12.19737713    6.85394518   2      38  H
   -2.68994133   13.33982356    8.02333957   2      39  H
   -3.74871157   12.34874839    6.93602416   2      40  H
    0.26511889    6.24105047    7.54516520   2      41  H
   -1.81786100    6.98254367   11.28763227   2      42  H
    0.15461084    3.79234907    7.94945889   2      43  H
   -1.94031514    4.52384640   11.71149111   2      44  H
   -1.65878830   12.83714265   10.59627729   2      45  H
    1.25437143   12.68929583    7.36842849   2      46  H
   -1.24262254   15.26693761   10.87717476   2      47  H
    1.68418918   15.13107369    7.64163782   2      48  H
   -1.49805799   17.56608617   10.45542134   2      49  H
   -0.18330536   17.24084663   11.67452592   2      50  H
   -0.22167132   18.80184485   10.76928052   2      51  H
    0.71686143    1.64142362    8.69416960   2      52  H
   -0.92041511    1.67428875    7.89743487   2      53  H
   -0.48193663    0.33443724    9.02407919   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   121
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      12:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54936

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1975    -5649.2024    -5649.2024  0.01231 -3.1252
   scf:    2    -5649.1978    -5649.1972    -5649.1972  0.00163 -3.1297
   scf:    3    -5649.1976    -5649.1977    -5649.1977  0.00118 -3.1291
   scf:    4    -5649.1974    -5649.1973    -5649.1973  0.00031 -3.1284
   scf:    5    -5649.1974    -5649.1974    -5649.1974  0.00009 -3.1272

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009292
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1974

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.011856    0.008872    0.001402
----------------------------------------
   Max    0.040227
   Res    0.011925    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.040227    constrained

Stress-tensor-Voigt (kbar):        0.00        0.00        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2595
Target enthalpy (eV/cell)    -5649.1974
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.295   0.609   0.420   0.748   0.167   0.529   0.195   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.372   0.757   0.218   0.563   0.197   0.669
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.453   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.493   0.464   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.518   0.492   0.559   0.737   0.590   0.410   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.380   0.705   0.267   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.113   0.509   0.496   0.494   0.697   0.624   0.488   0.255   0.307
              0.066   0.042   0.033   0.045   0.057
  10  3.905   0.371   0.588   0.316   0.606   0.393   0.575   0.345   0.529
              0.048   0.041   0.025   0.025   0.042
  11  3.806   0.303   0.603   0.132   0.696   0.506   0.728   0.265   0.455
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.273   0.681   0.360   0.632   0.255   0.547
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.128   0.689   0.546   0.739   0.256   0.419
              0.027   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.627   0.222   0.480   0.303   0.653
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.074   0.822   0.379   0.278   0.095   0.508   0.577   0.788
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.408   0.562   0.454   0.483   0.603   0.479   0.452   0.324
              0.031   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.607   0.446   0.256   0.621   0.510   0.623   0.305
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.298   0.612   0.324   0.351   0.602   0.598   0.554   0.314
              0.032   0.043   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.360   0.387   0.647   0.572   0.528   0.302
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.472   0.276   0.623   0.490   0.609   0.316
              0.033   0.037   0.023   0.010   0.020
  21  3.890   0.373   0.590   0.271   0.431   0.587   0.608   0.501   0.339
              0.045   0.047   0.044   0.024   0.030
  22  3.937   0.406   0.569   0.453   0.504   0.554   0.479   0.417   0.375
              0.035   0.046   0.035   0.024   0.040
  23  3.787   0.304   0.614   0.412   0.418   0.424   0.529   0.482   0.470
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.386   0.387   0.528   0.550   0.507   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.426   0.416   0.554   0.520   0.494   0.386
              0.034   0.036   0.018   0.012   0.026
  26  3.810   0.302   0.600   0.438   0.475   0.454   0.512   0.446   0.456
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.373   0.590   0.281   0.501   0.513   0.597   0.434   0.414
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.105   0.211   0.173   0.745   0.637   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.157   0.882   0.127   0.234   0.129   0.721   0.614   0.728
              0.007   0.014   0.032   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.241   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.023   0.025   0.041
  39  1.183   0.729   0.359   0.029   0.030   0.036
  40  1.177   0.752   0.339   0.023   0.024   0.039
  41  1.238   0.849   0.286   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.845   0.288   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.828   0.298   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.730   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.327   0.735   0.746   0.829   0.376   0.452   0.417   0.617
              0.027   0.016   0.023   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.387   1.357   1.661   0.961   0.045   0.037   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.069   1.425   1.553   0.094   0.048   0.016
              0.051   0.054   0.045   0.035   0.060
  29  6.075   1.250   0.371   0.982   1.365   1.706   0.114   0.038   0.003
              0.048   0.066   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    121
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72557630   10.27179361    8.96371381   1       1  C
    0.61995620    8.88082334    9.08939452   1       2  C
   -0.42238833   11.09905572    8.87522040   1       3  C
   -0.65247309    8.26617657    9.16582620   1       4  C
   -1.70802647   10.48116819    8.79255533   1       5  C
   -1.80574175    9.07474496    8.99894102   1       6  C
   -2.87038140   11.22489101    8.47402049   3       7  N
   -4.09812084   10.95058367    9.10813397   1       8  C
   -3.39777801    8.27174381    8.91701256   4       9  S
   -4.44681494    9.61098863    9.43296064   1      10  C
   -5.02396882   11.97946448    9.40591139   1      11  C
   -6.27141693   11.67856781    9.98884316   1      12  C
   -5.67265983    9.32267767   10.06403924   1      13  C
   -6.59729987   10.35308093   10.32824613   1      14  C
   -2.81273499   12.34142886    7.53936799   1      15  C
   -0.76139857    6.79078201    9.38886556   1      16  C
   -0.21353771    5.86818875    8.46989902   1      17  C
   -1.38915019    6.27767468   10.55314390   1      18  C
   -0.28186316    4.47916132    8.69497271   1      19  C
   -1.45690301    4.89901655   10.79024625   1      20  C
   -0.90788578    3.97669850    9.85967425   1      21  C
   -0.23342538   12.57735845    8.96323393   1      22  C
   -0.92894284   13.33964311    9.93350608   1      23  C
    0.71048737   13.25313415    8.14899346   1      24  C
   -0.69382526   14.71730334   10.09318726   1      25  C
    0.94872098   14.62673255    8.29511604   1      26  C
    0.25314255   15.38059700    9.27549657   1      27  C
    0.65449104   17.10619922    9.36920744   4      28  S
   -1.06199365    2.25809842   10.27557213   4      29  S
   -0.42297541   17.71220850   10.69677520   1      30  C
   -0.36452122    1.42060104    8.82596033   1      31  C
    1.72010979   10.75145205    9.00370946   2      32  H
    1.52788029    8.26169117    9.20119418   2      33  H
   -4.76666406   13.02718605    9.17560247   2      34  H
   -6.98840483   12.49430837   10.18847147   2      35  H
   -5.90982686    8.27216778   10.31599562   2      36  H
   -7.56779427   10.11398596   10.79814687   2      37  H
   -1.95102741   12.19737638    6.85393374   2      38  H
   -2.68990771   13.33983265    8.02335112   2      39  H
   -3.74872336   12.34877020    6.93606611   2      40  H
    0.26507030    6.24107338    7.54515564   2      41  H
   -1.81778208    6.98253309   11.28770063   2      42  H
    0.15456086    3.79237531    7.94942020   2      43  H
   -1.94023685    4.52384525   11.71153263   2      44  H
   -1.65871159   12.83711231   10.59631892   2      45  H
    1.25436490   12.68931340    7.36841279   2      46  H
   -1.24256093   15.26690448   10.87723859   2      47  H
    1.68417246   15.13107912    7.64162539   2      48  H
   -1.49806033   17.56606940   10.45542849   2      49  H
   -0.18329362   17.24089633   11.67454577   2      50  H
   -0.22170576   18.80186041   10.76925501   2      51  H
    0.71685402    1.64135713    8.69417363   2      52  H
   -0.92043406    1.67426750    7.89745180   2      53  H
   -0.48198501    0.33442062    9.02410275   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   122
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      12:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54939

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1974    -5649.1973    -5649.1973  0.00014 -3.1283
   scf:    2    -5649.1975    -5649.1974    -5649.1974  0.00041 -3.1238
   scf:    3    -5649.1974    -5649.1974    -5649.1974  0.00003 -3.1272

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00002835
SCF cycle converged after    3 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1974

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.012066    0.008593    0.001109
----------------------------------------
   Max    0.039345
   Res    0.011745    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.039345    constrained

Stress-tensor-Voigt (kbar):        0.00        0.00        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2590
Target enthalpy (eV/cell)    -5649.1974
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.295   0.609   0.420   0.748   0.167   0.529   0.195   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.372   0.757   0.218   0.563   0.197   0.669
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.453   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.493   0.464   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.518   0.492   0.559   0.737   0.590   0.410   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.380   0.705   0.267   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.113   0.509   0.496   0.494   0.697   0.624   0.488   0.255   0.307
              0.066   0.042   0.033   0.045   0.057
  10  3.905   0.371   0.588   0.316   0.606   0.393   0.575   0.345   0.529
              0.048   0.041   0.025   0.025   0.042
  11  3.806   0.303   0.603   0.132   0.696   0.506   0.728   0.265   0.455
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.273   0.681   0.360   0.632   0.255   0.547
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.128   0.689   0.546   0.739   0.256   0.419
              0.027   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.627   0.222   0.480   0.303   0.653
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.074   0.822   0.379   0.278   0.095   0.508   0.577   0.788
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.408   0.562   0.454   0.483   0.603   0.479   0.452   0.324
              0.031   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.607   0.446   0.256   0.621   0.510   0.623   0.305
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.298   0.612   0.324   0.351   0.602   0.598   0.555   0.314
              0.032   0.043   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.360   0.387   0.647   0.572   0.528   0.302
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.472   0.276   0.623   0.490   0.609   0.316
              0.033   0.037   0.023   0.010   0.020
  21  3.891   0.373   0.590   0.271   0.431   0.587   0.609   0.501   0.339
              0.045   0.047   0.044   0.024   0.030
  22  3.937   0.406   0.569   0.453   0.504   0.554   0.479   0.417   0.375
              0.035   0.046   0.035   0.024   0.040
  23  3.787   0.304   0.614   0.412   0.418   0.424   0.529   0.482   0.470
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.386   0.387   0.528   0.550   0.507   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.426   0.416   0.554   0.520   0.494   0.386
              0.034   0.036   0.018   0.012   0.026
  26  3.810   0.302   0.600   0.438   0.475   0.454   0.512   0.446   0.456
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.373   0.590   0.281   0.500   0.513   0.597   0.434   0.414
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.105   0.211   0.173   0.745   0.637   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.157   0.882   0.127   0.234   0.129   0.721   0.614   0.728
              0.007   0.014   0.032   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.241   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.023   0.025   0.041
  39  1.183   0.729   0.359   0.029   0.030   0.036
  40  1.177   0.752   0.339   0.023   0.024   0.039
  41  1.238   0.849   0.286   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.845   0.288   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.828   0.298   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.730   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.327   0.735   0.746   0.829   0.376   0.452   0.417   0.617
              0.027   0.016   0.023   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.387   1.357   1.661   0.961   0.045   0.037   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.069   1.425   1.553   0.094   0.048   0.016
              0.051   0.054   0.045   0.035   0.060
  29  6.075   1.250   0.371   0.982   1.365   1.706   0.114   0.038   0.003
              0.048   0.066   0.050   0.028   0.051

mulliken: Qtot =      154.000

cgvc: Finished line minimization   50.  Mean atomic displacement =    0.0061

                     ====================================
                        Begin CG opt. move =    122
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72534654   10.27035810    8.96526164   1       1  C
    0.62017990    8.88049478    9.08966926   1       2  C
   -0.42215448   11.09891931    8.87639732   1       3  C
   -0.65271654    8.26474934    9.16517543   1       4  C
   -1.70843222   10.48022664    8.79195489   1       5  C
   -1.80503769    9.07478491    8.99845587   1       6  C
   -2.86975318   11.22360377    8.47270673   3       7  N
   -4.09731045   10.95137751    9.10922751   1       8  C
   -3.39783788    8.27219424    8.91592450   4       9  S
   -4.44605967    9.61182285    9.43374091   1      10  C
   -5.02274911   11.98061516    9.40808080   1      11  C
   -6.26831904   11.67992742    9.99237419   1      12  C
   -5.67149956    9.32354392   10.06529661   1      13  C
   -6.59584704   10.35509675   10.33087321   1      14  C
   -2.81267472   12.34128931    7.53826995   1      15  C
   -0.76149891    6.79030997    9.38719644   1      16  C
   -0.21095178    5.86708038    8.47047902   1      17  C
   -1.39169866    6.27776106   10.55010878   1      18  C
   -0.28023612    4.47810082    8.69678804   1      19  C
   -1.45953361    4.89909750   10.78833499   1      20  C
   -0.90856350    3.97679816    9.85981220   1      21  C
   -0.23385952   12.57730205    8.96381400   1      22  C
   -0.93167000   13.34058097    9.93200060   1      23  C
    0.71116433   13.25192490    8.14930727   1      24  C
   -0.69585799   14.71820539   10.09131931   1      25  C
    0.94951411   14.62556600    8.29556815   1      26  C
    0.25296691   15.38015674    9.27485465   1      27  C
    0.65375872   17.10612610    9.36771465   4      28  S
   -1.06395435    2.25789022   10.27397346   4      29  S
   -0.42265232   17.71174385   10.69669823   1      30  C
   -0.36342323    1.42194179    8.82469829   1      31  C
    1.71893063   10.75237954    9.00659870   2      32  H
    1.52776369    8.26030626    9.20215142   2      33  H
   -4.76427803   13.02846926    9.17774696   2      34  H
   -6.98443795   12.49644043   10.19366418   2      35  H
   -5.90855584    8.27316194   10.31679500   2      36  H
   -7.56555944   10.11622791   10.80154503   2      37  H
   -1.94993171   12.19725380    6.85502992   2      38  H
   -2.69241963   13.33924813    8.02209602   2      39  H
   -3.74787398   12.34690449    6.93358566   2      40  H
    0.26853871    6.24006640    7.54639725   2      41  H
   -1.82402620    6.98333746   11.28323764   2      42  H
    0.15797713    3.79111123    7.95210561   2      43  H
   -1.94577783    4.52376254   11.70835187   2      44  H
   -1.66366977   12.83897471   10.59317043   2      45  H
    1.25524161   12.68806077    7.36994271   2      46  H
   -1.24736804   15.26884275   10.87258498   2      47  H
    1.68559185   15.13064760    7.64209043   2      48  H
   -1.49803166   17.56750227   10.45490745   2      49  H
   -0.18409649   17.23749379   11.67325547   2      50  H
   -0.21927101   18.80070817   10.77116313   2      51  H
    0.71763748    1.64591383    8.69413019   2      52  H
   -0.91933290    1.67559150    7.89605374   2      53  H
   -0.47852960    0.33536290    9.02244635   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   123
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   37
          16     167:  180   51:   68   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   30    1:   35
          24     157:  168   30:   50   36:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48       1:   18   35:   50   38:   44
          49      12:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52       1:    8    1:   36   45:   51
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     172:  180    1:   28   45:   52
          57     157:  172    1:   29   36:   44
          58     165:  180   52:   69   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54915

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1978    -5649.1970    -5649.1970  0.00133 -3.1273
   scf:    2    -5649.1981    -5649.1976    -5649.1976  0.00162 -3.1193
   scf:    3    -5649.1978    -5649.1974    -5649.1974  0.00085 -3.1231
   scf:    4    -5649.1977    -5649.1977    -5649.1977  0.00021 -3.1285
   scf:    5    -5649.1977    -5649.1977    -5649.1977  0.00012 -3.1261
   scf:    6    -5649.1977    -5649.1977    -5649.1977  0.00010 -3.1260
   scf:    7    -5649.1977    -5649.1977    -5649.1977  0.00004 -3.1264

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00003882
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1977

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.007785    0.005667    0.005007
----------------------------------------
   Max    0.060881
   Res    0.014888    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.060881    constrained

Stress-tensor-Voigt (kbar):        0.00        0.00        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2518
Target enthalpy (eV/cell)    -5649.1977
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.295   0.609   0.419   0.747   0.168   0.530   0.196   0.705
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.371   0.757   0.219   0.563   0.197   0.668
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.454   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.493   0.464   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.519   0.492   0.559   0.736   0.590   0.410   0.244   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.380   0.705   0.266   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.113   0.509   0.496   0.494   0.697   0.624   0.488   0.255   0.307
              0.065   0.042   0.033   0.045   0.057
  10  3.905   0.371   0.588   0.316   0.606   0.394   0.575   0.345   0.529
              0.048   0.041   0.025   0.025   0.042
  11  3.806   0.303   0.603   0.133   0.696   0.506   0.727   0.265   0.455
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.272   0.680   0.361   0.632   0.256   0.547
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.128   0.689   0.547   0.739   0.256   0.418
              0.027   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.627   0.223   0.480   0.303   0.652
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.075   0.822   0.378   0.278   0.095   0.509   0.577   0.789
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.408   0.562   0.454   0.484   0.603   0.479   0.451   0.324
              0.031   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.607   0.446   0.257   0.620   0.511   0.622   0.305
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.299   0.612   0.324   0.352   0.601   0.598   0.553   0.316
              0.032   0.043   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.360   0.388   0.646   0.572   0.527   0.303
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.472   0.277   0.621   0.490   0.608   0.317
              0.033   0.037   0.023   0.010   0.020
  21  3.891   0.373   0.591   0.271   0.432   0.585   0.609   0.501   0.340
              0.045   0.047   0.044   0.024   0.030
  22  3.938   0.407   0.569   0.453   0.504   0.554   0.479   0.417   0.375
              0.035   0.046   0.035   0.024   0.040
  23  3.787   0.304   0.614   0.412   0.419   0.423   0.529   0.480   0.472
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.385   0.388   0.527   0.550   0.507   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.426   0.418   0.552   0.521   0.493   0.388
              0.034   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.438   0.476   0.454   0.512   0.446   0.456
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.373   0.590   0.281   0.501   0.513   0.597   0.433   0.415
              0.043   0.043   0.039   0.022   0.043
  30  3.379  -0.157   0.882   0.105   0.212   0.173   0.745   0.637   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.157   0.882   0.126   0.235   0.129   0.721   0.613   0.727
              0.007   0.014   0.032   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.847   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.035   0.033
  36  1.241   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.023   0.025   0.041
  39  1.183   0.728   0.359   0.029   0.030   0.036
  40  1.177   0.752   0.339   0.023   0.024   0.039
  41  1.238   0.849   0.286   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.845   0.288   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.828   0.298   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.730   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.624   0.328   0.734   0.746   0.829   0.377   0.452   0.417   0.617
              0.027   0.016   0.023   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.386   1.357   1.661   0.961   0.045   0.037   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.069   1.424   1.554   0.094   0.048   0.016
              0.051   0.054   0.045   0.035   0.060
  29  6.075   1.250   0.371   0.983   1.365   1.706   0.114   0.038   0.003
              0.048   0.066   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    123
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72537939   10.27056335    8.96504033   1       1  C
    0.62014792    8.88054176    9.08962998   1       2  C
   -0.42218791   11.09893882    8.87622905   1       3  C
   -0.65268173    8.26495340    9.16526847   1       4  C
   -1.70837420   10.48036126    8.79204074   1       5  C
   -1.80513836    9.07477919    8.99852524   1       6  C
   -2.86984300   11.22378782    8.47289457   3       7  N
   -4.09742632   10.95126401    9.10907116   1       8  C
   -3.39782932    8.27212984    8.91608007   4       9  S
   -4.44616766    9.61170358    9.43362935   1      10  C
   -5.02292350   11.98045063    9.40777062   1      11  C
   -6.26876197   11.67973302    9.99186933   1      12  C
   -5.67166546    9.32342006   10.06511684   1      13  C
   -6.59605476   10.35480853   10.33049759   1      14  C
   -2.81268333   12.34130926    7.53842694   1      15  C
   -0.76148456    6.79037746    9.38743509   1      16  C
   -0.21132151    5.86723885    8.47039609   1      17  C
   -1.39133428    6.27774871   10.55054274   1      18  C
   -0.28046876    4.47825245    8.69652848   1      19  C
   -1.45915748    4.89908592   10.78860826   1      20  C
   -0.90846660    3.97678391    9.85979248   1      21  C
   -0.23379745   12.57731011    8.96373106   1      22  C
   -0.93128007   13.34044687    9.93221585   1      23  C
    0.71106754   13.25209779    8.14926240   1      24  C
   -0.69556735   14.71807642   10.09158639   1      25  C
    0.94940071   14.62573279    8.29550351   1      26  C
    0.25299202   15.38021969    9.27494643   1      27  C
    0.65386342   17.10613656    9.36792809   4      28  S
   -1.06367401    2.25791999   10.27420203   4      29  S
   -0.42269852   17.71181028   10.69670924   1      30  C
   -0.36358022    1.42175009    8.82487874   1      31  C
    1.71909923   10.75224693    9.00618560   2      32  H
    1.52778036    8.26050427    9.20201456   2      33  H
   -4.76461918   13.02828579    9.17744034   2      34  H
   -6.98500513   12.49613559   10.19292173   2      35  H
   -5.90873757    8.27301979   10.31668070   2      36  H
   -7.56587898   10.11590736   10.80105916   2      37  H
   -1.95008838   12.19727133    6.85487319   2      38  H
   -2.69206048   13.33933170    8.02227548   2      39  H
   -3.74799543   12.34717124    6.93394032   2      40  H
    0.26804280    6.24021038    7.54621973   2      41  H
   -1.82313342    6.98322245   11.28387575   2      42  H
    0.15748867    3.79129197    7.95172165   2      43  H
   -1.94498559    4.52377437   11.70880666   2      44  H
   -1.66296086   12.83870843   10.59362060   2      45  H
    1.25511626   12.68823987    7.36972397   2      46  H
   -1.24668072   15.26856562   10.87325035   2      47  H
    1.68538891   15.13070930    7.64202394   2      48  H
   -1.49803576   17.56729740   10.45498195   2      49  H
   -0.18398170   17.23798028   11.67343996   2      50  H
   -0.21961913   18.80087292   10.77089031   2      51  H
    0.71752546    1.64526231    8.69413640   2      52  H
   -0.91949034    1.67540219    7.89625364   2      53  H
   -0.47902365    0.33522818    9.02268318   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   124
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  156    1:   29    1:   37
          14     159:  170   26:   51   53:  180
          15       1:    9   30:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  148   71:  180   45:   54
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23       1:    6    1:   29    1:   37
          24     167:  180   51:   68   36:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   30:   50    1:   37
          30       1:   11   52:   91   55:  180
          31     175:  180    1:   30    1:   35
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      12:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     149:  164   52:   69   45:   51
          57     157:  172    1:   29   36:   44
          58       1:    8    1:   36   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     165:  180   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54919

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1977    -5649.1978    -5649.1978  0.00019 -3.1266
   scf:    2    -5649.1977    -5649.1977    -5649.1977  0.00016 -3.1271
   scf:    3    -5649.1977    -5649.1978    -5649.1978  0.00010 -3.1269
   scf:    4    -5649.1977    -5649.1977    -5649.1977  0.00003 -3.1262

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00003079
SCF cycle converged after    4 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1977

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.007462    0.006439    0.004540
----------------------------------------
   Max    0.049083
   Res    0.012591    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.049083    constrained

Stress-tensor-Voigt (kbar):        0.00        0.00        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2566
Target enthalpy (eV/cell)    -5649.1977
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.295   0.609   0.419   0.747   0.168   0.530   0.196   0.705
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.371   0.757   0.219   0.563   0.197   0.668
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.454   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.493   0.464   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.519   0.492   0.559   0.736   0.590   0.410   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.380   0.705   0.267   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.113   0.509   0.496   0.494   0.697   0.624   0.488   0.255   0.307
              0.065   0.042   0.033   0.045   0.057
  10  3.905   0.371   0.588   0.316   0.606   0.393   0.575   0.345   0.529
              0.048   0.041   0.025   0.025   0.042
  11  3.806   0.303   0.603   0.133   0.696   0.506   0.728   0.265   0.455
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.272   0.680   0.361   0.632   0.255   0.547
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.128   0.689   0.547   0.739   0.256   0.418
              0.027   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.627   0.223   0.480   0.303   0.652
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.075   0.822   0.378   0.278   0.095   0.509   0.577   0.789
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.408   0.562   0.454   0.484   0.603   0.479   0.451   0.324
              0.031   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.607   0.446   0.257   0.620   0.511   0.622   0.305
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.298   0.612   0.324   0.352   0.601   0.598   0.553   0.315
              0.032   0.043   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.360   0.387   0.646   0.572   0.527   0.302
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.472   0.277   0.621   0.490   0.608   0.317
              0.033   0.037   0.023   0.010   0.020
  21  3.891   0.373   0.591   0.271   0.432   0.586   0.609   0.501   0.340
              0.045   0.047   0.044   0.024   0.030
  22  3.938   0.407   0.569   0.453   0.504   0.554   0.479   0.417   0.375
              0.035   0.046   0.035   0.024   0.040
  23  3.787   0.304   0.614   0.412   0.419   0.423   0.529   0.480   0.472
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.385   0.388   0.527   0.550   0.507   0.398
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.426   0.418   0.553   0.521   0.493   0.387
              0.034   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.438   0.476   0.454   0.512   0.446   0.456
              0.034   0.036   0.021   0.012   0.022
  27  3.892   0.373   0.590   0.281   0.501   0.513   0.597   0.433   0.415
              0.043   0.043   0.039   0.022   0.043
  30  3.379  -0.157   0.882   0.105   0.212   0.173   0.745   0.637   0.679
              0.009   0.012   0.039   0.016   0.028
  31  3.380  -0.157   0.882   0.126   0.234   0.129   0.721   0.613   0.727
              0.007   0.014   0.032   0.026   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.847   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.241   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.023   0.025   0.041
  39  1.183   0.728   0.359   0.029   0.030   0.036
  40  1.177   0.752   0.339   0.023   0.024   0.039
  41  1.238   0.849   0.286   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.845   0.288   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.828   0.298   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.730   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.624   0.328   0.734   0.746   0.829   0.377   0.452   0.417   0.617
              0.027   0.016   0.023   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.386   1.357   1.661   0.961   0.045   0.037   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.069   1.425   1.554   0.094   0.048   0.016
              0.051   0.054   0.045   0.035   0.060
  29  6.075   1.250   0.371   0.983   1.365   1.706   0.114   0.038   0.003
              0.048   0.066   0.050   0.028   0.051

mulliken: Qtot =      154.000

cgvc: Finished line minimization   51.  Mean atomic displacement =    0.0053

                     ====================================
                        Begin CG opt. move =    124
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72524377   10.27057352    8.96614279   1       1  C
    0.62016382    8.87959022    9.08980424   1       2  C
   -0.42204256   11.09870198    8.87701137   1       3  C
   -0.65257188    8.26453915    9.16477943   1       4  C
   -1.70771740   10.47987836    8.79136978   1       5  C
   -1.80496070    9.07435737    8.99809697   1       6  C
   -2.87003759   11.22288036    8.47219654   3       7  N
   -4.09658323   10.95191039    9.11003899   1       8  C
   -3.39759963    8.27246347    8.91502145   4       9  S
   -4.44548123    9.61249572    9.43449262   1      10  C
   -5.02144532   11.98141823    9.40923970   1      11  C
   -6.26703267   11.68086028    9.99552401   1      12  C
   -5.67086029    9.32433953   10.06612026   1      13  C
   -6.59434503   10.35558270   10.33276407   1      14  C
   -2.81291043   12.34091704    7.53767937   1      15  C
   -0.76183294    6.78928205    9.38590360   1      16  C
   -0.20896564    5.86558322    8.47102808   1      17  C
   -1.39362900    6.27805860   10.54843186   1      18  C
   -0.27884314    4.47752543    8.69717873   1      19  C
   -1.46191946    4.89948686   10.78757195   1      20  C
   -0.90870764    3.97670615    9.86009120   1      21  C
   -0.23392720   12.57703078    8.96446586   1      22  C
   -0.93364577   13.34116934    9.93085064   1      23  C
    0.71136819   13.25124607    8.14969827   1      24  C
   -0.69726411   14.71879283   10.09018649   1      25  C
    0.95047985   14.62515774    8.29575792   1      26  C
    0.25271029   15.38010663    9.27412127   1      27  C
    0.65316278   17.10625925    9.36676744   4      28  S
   -1.06546424    2.25776130   10.27266978   4      29  S
   -0.42241001   17.71108956   10.69638268   1      30  C
   -0.36267005    1.42291056    8.82385216   1      31  C
    1.71794199   10.75296261    9.00875933   2      32  H
    1.52726368    8.25922840    9.20252692   2      33  H
   -4.76279200   13.02961872    9.17890668   2      34  H
   -6.98150309   12.49808542   10.19747628   2      35  H
   -5.90774600    8.27422229   10.31744266   2      36  H
   -7.56409198   10.11808175   10.80372928   2      37  H
   -1.94891631   12.19715042    6.85573094   2      38  H
   -2.69419069   13.33924601    8.02112170   2      39  H
   -3.74720750   12.34532565    6.93217752   2      40  H
    0.27116726    6.23968860    7.54759298   2      41  H
   -1.82861342    6.98351169   11.27991099   2      42  H
    0.16024756    3.79070685    7.95413359   2      43  H
   -1.94964623    4.52371723   11.70576402   2      44  H
   -1.66681298   12.84011218   10.59075468   2      45  H
    1.25639315   12.68687171    7.37101563   2      46  H
   -1.25107891   15.26998549   10.86921016   2      47  H
    1.68646801   15.13002459    7.64242950   2      48  H
   -1.49803069   17.56876840   10.45454155   2      49  H
   -0.18459413   17.23517052   11.67244761   2      50  H
   -0.21753934   18.79994321   10.77263430   2      51  H
    0.71824587    1.64896803    8.69427763   2      52  H
   -0.91864854    1.67631978    7.89496424   2      53  H
   -0.47603131    0.33594095    9.02123585   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   125
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   37
          16     167:  180   51:   68   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   30    1:   35
          24     157:  168   30:   50   36:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48       1:   18   35:   50   38:   44
          49      12:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52       1:    8    1:   36   45:   51
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     172:  180    1:   28   45:   52
          57     157:  172    1:   29   36:   44
          58     165:  180   52:   69   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54895

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1982    -5649.1949    -5649.1949  0.00400 -3.1314
   scf:    2    -5649.1984    -5649.1980    -5649.1980  0.00102 -3.1141
   scf:    3    -5649.1982    -5649.1972    -5649.1972  0.00110 -3.1208
   scf:    4    -5649.1981    -5649.1980    -5649.1980  0.00017 -3.1289
   scf:    5    -5649.1981    -5649.1981    -5649.1981  0.00008 -3.1271

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008406
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1981

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.004241    0.004815    0.009306
----------------------------------------
   Max    0.028174
   Res    0.008085    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.028174    constrained

Stress-tensor-Voigt (kbar):        0.00        0.00        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2620
Target enthalpy (eV/cell)    -5649.1981
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.419   0.748   0.168   0.530   0.196   0.705
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.371   0.757   0.219   0.563   0.197   0.668
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.454   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.493   0.464   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.518   0.492   0.559   0.736   0.590   0.410   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.380   0.704   0.266   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.113   0.509   0.496   0.494   0.697   0.624   0.488   0.255   0.307
              0.065   0.042   0.033   0.045   0.057
  10  3.905   0.371   0.588   0.316   0.606   0.394   0.575   0.345   0.528
              0.048   0.040   0.025   0.025   0.042
  11  3.806   0.303   0.602   0.133   0.696   0.506   0.727   0.265   0.455
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.271   0.680   0.362   0.633   0.255   0.546
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.128   0.689   0.547   0.739   0.256   0.418
              0.027   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.627   0.223   0.480   0.304   0.653
              0.034   0.031   0.008   0.013   0.041
  15  3.529  -0.076   0.822   0.378   0.278   0.095   0.509   0.577   0.789
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.408   0.562   0.453   0.484   0.603   0.479   0.451   0.325
              0.031   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.607   0.446   0.258   0.619   0.511   0.621   0.306
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.298   0.612   0.324   0.353   0.600   0.598   0.552   0.317
              0.032   0.043   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.360   0.388   0.645   0.572   0.527   0.303
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.472   0.278   0.620   0.490   0.607   0.318
              0.033   0.037   0.023   0.010   0.020
  21  3.890   0.373   0.590   0.270   0.432   0.585   0.609   0.500   0.341
              0.045   0.047   0.044   0.024   0.030
  22  3.938   0.407   0.569   0.453   0.504   0.554   0.479   0.416   0.375
              0.035   0.046   0.035   0.024   0.040
  23  3.787   0.304   0.614   0.412   0.420   0.422   0.529   0.479   0.473
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.385   0.388   0.527   0.550   0.507   0.399
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.426   0.420   0.551   0.521   0.491   0.389
              0.035   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.438   0.476   0.454   0.512   0.445   0.456
              0.034   0.036   0.020   0.012   0.022
  27  3.892   0.373   0.590   0.281   0.502   0.513   0.597   0.432   0.415
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.105   0.212   0.173   0.745   0.637   0.679
              0.009   0.012   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.126   0.235   0.129   0.722   0.613   0.727
              0.007   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.847   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.023   0.025   0.041
  39  1.183   0.728   0.359   0.029   0.030   0.036
  40  1.178   0.752   0.339   0.023   0.024   0.039
  41  1.238   0.849   0.286   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.245   0.845   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.828   0.299   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.730   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.624   0.328   0.734   0.747   0.829   0.377   0.451   0.417   0.616
              0.027   0.016   0.023   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.387   1.357   1.660   0.962   0.045   0.037   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.069   1.424   1.555   0.094   0.048   0.016
              0.051   0.054   0.045   0.035   0.060
  29  6.075   1.250   0.371   0.983   1.366   1.705   0.114   0.038   0.003
              0.048   0.066   0.050   0.028   0.051

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    125
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72502676   10.27058980    8.96790673   1       1  C
    0.62018927    8.87806777    9.09008306   1       2  C
   -0.42181000   11.09832305    8.87826309   1       3  C
   -0.65239612    8.26387634    9.16399695   1       4  C
   -1.70666651   10.47910573    8.79029625   1       5  C
   -1.80467644    9.07368246    8.99741174   1       6  C
   -2.87034893   11.22142842    8.47107969   3       7  N
   -4.09523430   10.95294460    9.11158753   1       8  C
   -3.39723212    8.27299728    8.91332766   4       9  S
   -4.44438294    9.61376316    9.43587387   1      10  C
   -5.01908023   11.98296639    9.41159023   1      11  C
   -6.26426577   11.68266389   10.00137151   1      12  C
   -5.66957201    9.32581068   10.06772575   1      13  C
   -6.59160944   10.35682136   10.33639044   1      14  C
   -2.81327378   12.34028950    7.53648325   1      15  C
   -0.76239036    6.78752940    9.38345321   1      16  C
   -0.20519624    5.86293421    8.47203926   1      17  C
   -1.39730054    6.27855442   10.54505445   1      18  C
   -0.27624216    4.47636220    8.69821912   1      19  C
   -1.46633862    4.90012835   10.78591384   1      20  C
   -0.90909330    3.97658175    9.86056915   1      21  C
   -0.23413481   12.57658384    8.96564153   1      22  C
   -0.93743087   13.34232529    9.92866631   1      23  C
    0.71184922   13.24988331    8.15039565   1      24  C
   -0.69997891   14.71993909   10.08794664   1      25  C
    0.95220646   14.62423766    8.29616499   1      26  C
    0.25225953   15.37992574    9.27280102   1      27  C
    0.65204174   17.10645555    9.36491041   4      28  S
   -1.06832859    2.25750740   10.27021818   4      29  S
   -0.42194840   17.70993640   10.69586018   1      30  C
   -0.36121378    1.42476732    8.82220964   1      31  C
    1.71609040   10.75410771    9.01287731   2      32  H
    1.52643700    8.25718701    9.20334670   2      33  H
   -4.75986852   13.03175142    9.18125283   2      34  H
   -6.97589984   12.50120516   10.20476356   2      35  H
   -5.90615948    8.27614629   10.31866179   2      36  H
   -7.56123277   10.12156078   10.80800147   2      37  H
   -1.94704100   12.19695696    6.85710334   2      38  H
   -2.69759904   13.33910891    8.01927565   2      39  H
   -3.74594681   12.34237271    6.92935704   2      40  H
    0.27616640    6.23885374    7.54979019   2      41  H
   -1.83738140    6.98397447   11.27356737   2      42  H
    0.16466179    3.78977066    7.95799269   2      43  H
   -1.95710326    4.52362581   11.70089580   2      44  H
   -1.67297638   12.84235819   10.58616922   2      45  H
    1.25843616   12.68468264    7.37308229   2      46  H
   -1.25811600   15.27225727   10.86274586   2      47  H
    1.68819457   15.12892905    7.64307840   2      48  H
   -1.49802257   17.57112199   10.45383690   2      49  H
   -0.18557401   17.23067490   11.67085985   2      50  H
   -0.21421169   18.79845568   10.77542469   2      51  H
    0.71939853    1.65489716    8.69450360   2      52  H
   -0.91730165    1.67778793    7.89290120   2      53  H
   -0.47124357    0.33708138    9.01892013   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   126
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      51:  158    1:   36   52:  180
           5       1:   50    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   37
          16     167:  180   51:   68   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   30    1:   35
          24     157:  168   30:   50   36:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48       1:   18   35:   50   38:   44
          49      12:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52       1:    8    1:   36   45:   51
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     172:  180    1:   28   45:   52
          57     157:  172    1:   29   36:   44
          58     165:  180   52:   69   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54847

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1980    -5649.1917    -5649.1917  0.01034 -3.1344
   scf:    2    -5649.1983    -5649.1976    -5649.1976  0.00137 -3.1103
   scf:    3    -5649.1980    -5649.1966    -5649.1966  0.00189 -3.1179
   scf:    4    -5649.1978    -5649.1976    -5649.1976  0.00029 -3.1315
   scf:    5    -5649.1978    -5649.1977    -5649.1977  0.00013 -3.1286
   scf:    6    -5649.1978    -5649.1977    -5649.1977  0.00012 -3.1285
   scf:    7    -5649.1978    -5649.1978    -5649.1978  0.00006 -3.1288

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005768
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1978

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.006325    0.014005    0.014619
----------------------------------------
   Max    0.093943
   Res    0.023162    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.093943    constrained

Stress-tensor-Voigt (kbar):       -0.00        0.00        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2624
Target enthalpy (eV/cell)    -5649.1978
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.418   0.748   0.169   0.530   0.195   0.705
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.371   0.757   0.220   0.563   0.197   0.668
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.709   0.454   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.493   0.464   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.518   0.493   0.559   0.736   0.590   0.410   0.243   0.358
              0.064   0.037   0.016   0.056   0.068
   6  3.942   0.395   0.580   0.379   0.704   0.266   0.558   0.269   0.610
              0.050   0.036   0.007   0.040   0.049
   8  4.113   0.509   0.496   0.494   0.696   0.624   0.488   0.255   0.307
              0.065   0.042   0.033   0.045   0.057
  10  3.905   0.372   0.588   0.317   0.606   0.394   0.575   0.345   0.528
              0.048   0.040   0.025   0.025   0.042
  11  3.806   0.304   0.602   0.133   0.696   0.506   0.727   0.265   0.454
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.270   0.680   0.364   0.635   0.256   0.544
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.299   0.603   0.127   0.689   0.547   0.740   0.256   0.418
              0.027   0.015   0.017   0.024   0.044
  14  3.776   0.275   0.616   0.472   0.626   0.222   0.480   0.304   0.653
              0.034   0.031   0.008   0.013   0.041
  15  3.529  -0.076   0.823   0.377   0.279   0.095   0.509   0.576   0.789
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.408   0.562   0.453   0.486   0.603   0.479   0.449   0.325
              0.031   0.050   0.041   0.024   0.032
  17  3.801   0.302   0.607   0.444   0.259   0.618   0.512   0.620   0.308
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.298   0.612   0.324   0.356   0.597   0.597   0.550   0.319
              0.032   0.043   0.025   0.014   0.018
  19  3.815   0.288   0.606   0.359   0.389   0.644   0.573   0.526   0.305
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.301   0.601   0.471   0.280   0.618   0.490   0.605   0.319
              0.033   0.037   0.023   0.010   0.020
  21  3.890   0.373   0.590   0.270   0.433   0.585   0.609   0.499   0.341
              0.045   0.047   0.044   0.024   0.030
  22  3.938   0.407   0.569   0.453   0.505   0.554   0.479   0.415   0.375
              0.035   0.046   0.035   0.024   0.040
  23  3.787   0.304   0.614   0.412   0.422   0.420   0.529   0.478   0.475
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.310   0.603   0.385   0.390   0.526   0.550   0.505   0.399
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.425   0.424   0.548   0.521   0.488   0.391
              0.035   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.438   0.477   0.454   0.512   0.445   0.456
              0.034   0.036   0.020   0.012   0.022
  27  3.892   0.374   0.589   0.281   0.502   0.512   0.597   0.432   0.416
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.105   0.212   0.173   0.745   0.637   0.680
              0.009   0.012   0.038   0.016   0.028
  31  3.380  -0.156   0.882   0.125   0.235   0.130   0.722   0.613   0.726
              0.007   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.023   0.025   0.041
  39  1.183   0.728   0.359   0.029   0.030   0.036
  40  1.178   0.753   0.339   0.023   0.024   0.039
  41  1.238   0.849   0.286   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.348   0.032   0.031   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.625   0.329   0.734   0.748   0.828   0.378   0.450   0.417   0.616
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.387   1.357   1.660   0.962   0.046   0.037   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.069   1.423   1.555   0.094   0.048   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.984   1.367   1.703   0.114   0.038   0.003
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    126
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72519981   10.27057682    8.96650011   1       1  C
    0.62016898    8.87928182    9.08986072   1       2  C
   -0.42199545   11.09862522    8.87726493   1       3  C
   -0.65253628    8.26440489    9.16462092   1       4  C
   -1.70750452   10.47972185    8.79115232   1       5  C
   -1.80490311    9.07422066    8.99795816   1       6  C
   -2.87010066   11.22258624    8.47197030   3       7  N
   -4.09630998   10.95211989    9.11035268   1       8  C
   -3.39752518    8.27257160    8.91467834   4       9  S
   -4.44525874    9.61275247    9.43477242   1      10  C
   -5.02096622   11.98173184    9.40971585   1      11  C
   -6.26647218   11.68122564    9.99670854   1      12  C
   -5.67059932    9.32463754   10.06644549   1      13  C
   -6.59379088   10.35583361   10.33349867   1      14  C
   -2.81298403   12.34078992    7.53743707   1      15  C
   -0.76194586    6.78892701    9.38540722   1      16  C
   -0.20820207    5.86504661    8.47123291   1      17  C
   -1.39437274    6.27815904   10.54774770   1      18  C
   -0.27831626    4.47728979    8.69738948   1      19  C
   -1.46281465    4.89961680   10.78723606   1      20  C
   -0.90878576    3.97668095    9.86018802   1      21  C
   -0.23396926   12.57694024    8.96470402   1      22  C
   -0.93441252   13.34140350    9.93040816   1      23  C
    0.71146563   13.25097001    8.14983953   1      24  C
   -0.69781405   14.71902503   10.08973276   1      25  C
    0.95082961   14.62497136    8.29584038   1      26  C
    0.25261898   15.38006999    9.27385383   1      27  C
    0.65293569   17.10629901    9.36639126   4      28  S
   -1.06604447    2.25770987   10.27217316   4      29  S
   -0.42231650   17.71085596   10.69627683   1      30  C
   -0.36237505    1.42328669    8.82351944   1      31  C
    1.71756691   10.75319458    9.00959351   2      32  H
    1.52709622    8.25881488    9.20269298   2      33  H
   -4.76219979   13.03005075    9.17938194   2      34  H
   -6.98036804   12.49871739   10.19895247   2      35  H
   -5.90742462    8.27461204   10.31768962   2      36  H
   -7.56351279   10.11878650   10.80459470   2      37  H
   -1.94853643   12.19711123    6.85600894   2      38  H
   -2.69488113   13.33921824    8.02074774   2      39  H
   -3.74695212   12.34472748    6.93160617   2      40  H
    0.27217994    6.23951948    7.54803807   2      41  H
   -1.83038955    6.98360543   11.27862596   2      42  H
    0.16114175    3.79051720    7.95491533   2      43  H
   -1.95115680    4.52369871   11.70477786   2      44  H
   -1.66806150   12.84056716   10.58982580   2      45  H
    1.25680700   12.68642827    7.37143427   2      46  H
   -1.25250441   15.27044568   10.86790069   2      47  H
    1.68681776   15.12980266    7.64256095   2      48  H
   -1.49802904   17.56924517   10.45439880   2      49  H
   -0.18479262   17.23425984   11.67212598   2      50  H
   -0.21686526   18.79964188   10.77319955   2      51  H
    0.71847937    1.65016909    8.69432340   2      52  H
   -0.91837570    1.67661719    7.89454633   2      53  H
   -0.47506146    0.33617196    9.02076676   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   127
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      50:  158    1:   36   52:  180
           5       1:   49    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   37
          16     167:  180   51:   68   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   30    1:   35
          24     157:  168   30:   50   36:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48       1:   18   35:   50   38:   44
          49      12:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52       1:    8    1:   36   45:   51
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     172:  180    1:   28   45:   52
          57     157:  172    1:   29   36:   44
          58     165:  180   52:   69   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54873

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1983    -5649.2022    -5649.2022  0.00163 -3.1240
   scf:    2    -5649.1985    -5649.1980    -5649.1980  0.00121 -3.1393
   scf:    3    -5649.1982    -5649.1991    -5649.1991  0.00074 -3.1336
   scf:    4    -5649.1982    -5649.1982    -5649.1982  0.00020 -3.1257
   scf:    5    -5649.1982    -5649.1981    -5649.1981  0.00010 -3.1281

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009663
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1982

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.005813    0.005081    0.010181
----------------------------------------
   Max    0.034441
   Res    0.009928    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.034441    constrained

Stress-tensor-Voigt (kbar):       -0.00        0.00        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2557
Target enthalpy (eV/cell)    -5649.1982
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.419   0.748   0.168   0.530   0.196   0.705
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.371   0.757   0.220   0.563   0.197   0.668
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.547   0.454   0.710   0.454   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.493   0.464   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.518   0.492   0.559   0.736   0.590   0.410   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.380   0.704   0.266   0.557   0.269   0.610
              0.049   0.036   0.007   0.040   0.049
   8  4.113   0.509   0.496   0.494   0.697   0.624   0.488   0.255   0.307
              0.065   0.042   0.033   0.045   0.057
  10  3.905   0.371   0.588   0.317   0.606   0.394   0.575   0.345   0.528
              0.048   0.040   0.025   0.025   0.042
  11  3.806   0.303   0.602   0.133   0.696   0.506   0.727   0.265   0.455
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.271   0.680   0.363   0.633   0.255   0.546
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.128   0.689   0.547   0.739   0.256   0.418
              0.027   0.015   0.016   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.627   0.223   0.480   0.304   0.653
              0.034   0.031   0.008   0.013   0.041
  15  3.529  -0.076   0.822   0.378   0.279   0.095   0.509   0.577   0.789
              0.017   0.028   0.034   0.031   0.046
  16  3.942   0.408   0.562   0.453   0.485   0.603   0.479   0.450   0.325
              0.031   0.050   0.041   0.024   0.031
  17  3.801   0.302   0.607   0.445   0.258   0.619   0.511   0.621   0.307
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.298   0.612   0.324   0.354   0.599   0.598   0.552   0.317
              0.032   0.043   0.025   0.014   0.018
  19  3.815   0.289   0.606   0.359   0.388   0.645   0.573   0.527   0.304
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.472   0.279   0.620   0.490   0.606   0.318
              0.033   0.037   0.023   0.010   0.020
  21  3.890   0.373   0.590   0.270   0.432   0.585   0.609   0.500   0.341
              0.045   0.047   0.044   0.024   0.030
  22  3.938   0.407   0.569   0.453   0.504   0.554   0.479   0.416   0.375
              0.035   0.046   0.035   0.024   0.040
  23  3.787   0.304   0.614   0.412   0.420   0.421   0.529   0.479   0.473
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.385   0.389   0.527   0.550   0.506   0.399
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.425   0.421   0.550   0.521   0.491   0.389
              0.035   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.438   0.476   0.454   0.512   0.445   0.456
              0.034   0.036   0.020   0.012   0.022
  27  3.892   0.373   0.590   0.281   0.502   0.512   0.597   0.432   0.415
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.105   0.212   0.173   0.745   0.637   0.680
              0.009   0.012   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.125   0.235   0.130   0.722   0.613   0.726
              0.007   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.847   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.023   0.025   0.041
  39  1.183   0.728   0.359   0.029   0.030   0.036
  40  1.178   0.752   0.339   0.023   0.024   0.039
  41  1.238   0.849   0.286   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.245   0.845   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.828   0.299   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.177   0.730   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.624   0.328   0.734   0.747   0.829   0.377   0.451   0.417   0.616
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.387   1.357   1.660   0.962   0.045   0.037   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.069   1.424   1.555   0.094   0.048   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.983   1.366   1.705   0.114   0.038   0.003
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   52.  Mean atomic displacement =    0.0070

                     ====================================
                        Begin CG opt. move =    127
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72481610   10.27010129    8.96783174   1       1  C
    0.61997147    8.87959378    9.08981242   1       2  C
   -0.42210369   11.09837796    8.87768360   1       3  C
   -0.65200077    8.26357241    9.16373187   1       4  C
   -1.70663951   10.47948498    8.79038600   1       5  C
   -1.80517681    9.07328025    8.99708580   1       6  C
   -2.86991750   11.22296235    8.47116895   3       7  N
   -4.09543268   10.95254518    9.11160183   1       8  C
   -3.39762854    8.27341801    8.91324551   4       9  S
   -4.44422701    9.61301241    9.43612545   1      10  C
   -5.01933164   11.98349010    9.41188668   1      11  C
   -6.26338385   11.68258575   10.00121372   1      12  C
   -5.66891078    9.32582875   10.06747299   1      13  C
   -6.59152452   10.35680041   10.33694604   1      14  C
   -2.81313783   12.33867889    7.53724036   1      15  C
   -0.76267334    6.78765833    9.38418251   1      16  C
   -0.20511433    5.86463370    8.47150998   1      17  C
   -1.39820188    6.27806833   10.54609686   1      18  C
   -0.27644475    4.47582849    8.69871380   1      19  C
   -1.46608038    4.90022740   10.78471684   1      20  C
   -0.90892165    3.97704898    9.86063198   1      21  C
   -0.23381819   12.57684932    8.96550731   1      22  C
   -0.93643772   13.34237333    9.92811172   1      23  C
    0.71186092   13.25106296    8.15133668   1      24  C
   -0.69990189   14.71945803   10.08709150   1      25  C
    0.95182093   14.62412402    8.29633662   1      26  C
    0.25203191   15.38026823    9.27237293   1      27  C
    0.65203189   17.10650671    9.36494095   4      28  S
   -1.06862591    2.25723995   10.27026337   4      29  S
   -0.42194559   17.70989142   10.69576591   1      30  C
   -0.36114017    1.42494659    8.82210750   1      31  C
    1.71703578   10.75417610    9.01320126   2      32  H
    1.52600743    8.25692482    9.20273874   2      33  H
   -4.76049013   13.03136311    9.18077447   2      34  H
   -6.97632395   12.50177319   10.20547006   2      35  H
   -5.90658895    8.27613796   10.31897262   2      36  H
   -7.56167820   10.12161037   10.80789468   2      37  H
   -1.94670739   12.19712322    6.85694999   2      38  H
   -2.69746912   13.34005217    8.01942474   2      39  H
   -3.74631656   12.34183094    6.92953801   2      40  H
    0.27676293    6.23901618    7.55054140   2      41  H
   -1.83757241    6.98339044   11.27303208   2      42  H
    0.16511857    3.78954627    7.95713505   2      43  H
   -1.95781270    4.52351368   11.70147196   2      44  H
   -1.67272718   12.84179505   10.58605762   2      45  H
    1.25927652   12.68411023    7.37336416   2      46  H
   -1.25878248   15.27210080   10.86276713   2      47  H
    1.68820389   15.12830431    7.64302912   2      48  H
   -1.49806715   17.57169794   10.45381318   2      49  H
   -0.18543971   17.23081837   11.67085746   2      50  H
   -0.21427209   18.79801620   10.77567479   2      51  H
    0.71908494    1.65449193    8.69483283   2      52  H
   -0.91711024    1.67715930    7.89295322   2      53  H
   -0.47105752    0.33729260    9.01873890   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   128
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      51:  158    1:   36   52:  180
           5       1:   50    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   37
          16     167:  180   51:   68   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   30    1:   35
          24     157:  168   30:   50   36:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48       1:   18   35:   50   38:   44
          49      12:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52       1:    8    1:   36   45:   51
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     172:  180    1:   28   45:   52
          57     157:  172    1:   29   36:   44
          58     165:  180   52:   69   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54844

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1984    -5649.2054    -5649.2054  0.01034 -3.1306
   scf:    2    -5649.1987    -5649.1980    -5649.1980  0.00191 -3.1394
   scf:    3    -5649.1984    -5649.1996    -5649.1996  0.00211 -3.1367
   scf:    4    -5649.1983    -5649.1982    -5649.1982  0.00024 -3.1329
   scf:    5    -5649.1982    -5649.1982    -5649.1982  0.00012 -3.1337
   scf:    6    -5649.1982    -5649.1982    -5649.1982  0.00010 -3.1336
   scf:    7    -5649.1982    -5649.1983    -5649.1983  0.00008 -3.1327

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008475
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1982

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.008656    0.016994    0.013382
----------------------------------------
   Max    0.062226
   Res    0.019894    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.062226    constrained

Stress-tensor-Voigt (kbar):       -0.00        0.00        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2695
Target enthalpy (eV/cell)    -5649.1982
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.418   0.747   0.169   0.530   0.196   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.370   0.757   0.221   0.564   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.709   0.454   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.493   0.464   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.518   0.493   0.558   0.737   0.589   0.410   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.380   0.704   0.266   0.557   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.113   0.510   0.496   0.494   0.697   0.624   0.488   0.255   0.307
              0.065   0.042   0.033   0.045   0.057
  10  3.905   0.371   0.588   0.316   0.606   0.394   0.575   0.346   0.528
              0.048   0.040   0.025   0.025   0.042
  11  3.806   0.303   0.602   0.133   0.695   0.506   0.727   0.265   0.455
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.270   0.679   0.364   0.634   0.256   0.544
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.299   0.603   0.128   0.688   0.547   0.739   0.257   0.418
              0.027   0.015   0.017   0.024   0.044
  14  3.776   0.276   0.616   0.473   0.627   0.222   0.480   0.304   0.653
              0.034   0.031   0.008   0.013   0.041
  15  3.531  -0.073   0.821   0.378   0.280   0.095   0.509   0.576   0.789
              0.017   0.028   0.034   0.032   0.046
  16  3.942   0.409   0.562   0.453   0.485   0.603   0.479   0.450   0.325
              0.031   0.050   0.041   0.024   0.032
  17  3.800   0.301   0.608   0.445   0.259   0.618   0.511   0.620   0.308
              0.036   0.036   0.025   0.011   0.023
  18  3.786   0.297   0.612   0.323   0.356   0.597   0.599   0.550   0.319
              0.032   0.043   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.360   0.389   0.644   0.572   0.526   0.305
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.472   0.281   0.618   0.491   0.605   0.319
              0.033   0.037   0.023   0.010   0.020
  21  3.890   0.373   0.591   0.270   0.433   0.584   0.609   0.499   0.342
              0.045   0.047   0.044   0.024   0.030
  22  3.938   0.407   0.569   0.453   0.505   0.554   0.479   0.416   0.376
              0.035   0.046   0.035   0.024   0.040
  23  3.787   0.304   0.614   0.412   0.422   0.420   0.529   0.478   0.475
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.310   0.603   0.385   0.390   0.526   0.550   0.505   0.399
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.425   0.424   0.548   0.521   0.488   0.391
              0.035   0.036   0.018   0.012   0.026
  26  3.810   0.302   0.600   0.439   0.476   0.453   0.512   0.445   0.457
              0.034   0.036   0.020   0.012   0.022
  27  3.892   0.374   0.590   0.281   0.503   0.512   0.597   0.432   0.416
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.105   0.212   0.172   0.745   0.637   0.680
              0.009   0.012   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.125   0.235   0.130   0.722   0.613   0.726
              0.007   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.023   0.025   0.041
  39  1.182   0.729   0.358   0.029   0.030   0.036
  40  1.178   0.753   0.338   0.023   0.024   0.039
  41  1.238   0.849   0.287   0.025   0.041   0.037
  42  1.238   0.838   0.296   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.281   0.025   0.042   0.037
  45  1.230   0.827   0.298   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.624   0.328   0.734   0.747   0.827   0.378   0.452   0.418   0.616
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.387   1.357   1.659   0.962   0.046   0.037   0.128
              0.085   0.033   0.029   0.050   0.061
  28  6.072   1.250   0.372   1.069   1.423   1.555   0.094   0.048   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.984   1.367   1.704   0.114   0.038   0.003
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    128
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72498617   10.27031206    8.96724151   1       1  C
    0.62005901    8.87945551    9.08983383   1       2  C
   -0.42205572   11.09848756    8.87749803   1       3  C
   -0.65223813    8.26394139    9.16412593   1       4  C
   -1.70702292   10.47958997    8.79072566   1       5  C
   -1.80505550    9.07369707    8.99747246   1       6  C
   -2.86999868   11.22279564    8.47152414   3       7  N
   -4.09582153   10.95235667    9.11104816   1       8  C
   -3.39758273    8.27304285    8.91388060   4       9  S
   -4.44468432    9.61289719    9.43552574   1      10  C
   -5.02005615   11.98271077    9.41092449   1      11  C
   -6.26475271   11.68198290    9.99921685   1      12  C
   -5.66965921    9.32530076   10.06701756   1      13  C
   -6.59252906   10.35637189   10.33541803   1      14  C
   -2.81306966   12.33961458    7.53732755   1      15  C
   -0.76235089    6.78822066    9.38472535   1      16  C
   -0.20648294    5.86481672    8.47138717   1      17  C
   -1.39650466    6.27810853   10.54682857   1      18  C
   -0.27727427    4.47647620    8.69812681   1      19  C
   -1.46463289    4.89995676   10.78583345   1      20  C
   -0.90886142    3.97688586    9.86043520   1      21  C
   -0.23388515   12.57688962    8.96515126   1      22  C
   -0.93554007   13.34194346    9.92912959   1      23  C
    0.71168571   13.25102176    8.15067309   1      24  C
   -0.69897648   14.71926611   10.08826221   1      25  C
    0.95138154   14.62449959    8.29611667   1      26  C
    0.25229212   15.38018037    9.27302932   1      27  C
    0.65243249   17.10641465    9.36558379   4      28  S
   -1.06748172    2.25744824   10.27110986   4      29  S
   -0.42210999   17.71031894   10.69599237   1      30  C
   -0.36168752    1.42421086    8.82273333   1      31  C
    1.71727120   10.75374105    9.01160217   2      32  H
    1.52649002    8.25776256    9.20271846   2      33  H
   -4.76124792   13.03078142    9.18015725   2      34  H
   -6.97811645   12.50041874   10.20258122   2      35  H
   -5.90695935    8.27546161   10.31840394   2      36  H
   -7.56249136   10.12035872   10.80643200   2      37  H
   -1.94751809   12.19711791    6.85653289   2      38  H
   -2.69632202   13.33968254    8.02001114   2      39  H
   -3.74659826   12.34311479    6.93045470   2      40  H
    0.27473157    6.23923926    7.54943183   2      41  H
   -1.83438869    6.98348573   11.27551150   2      42  H
    0.16335589    3.78997662    7.95615118   2      43  H
   -1.95486256    4.52359570   11.70293726   2      44  H
   -1.67065917   12.84125080   10.58772782   2      45  H
    1.25818193   12.68513767    7.37250876   2      46  H
   -1.25599980   15.27136719   10.86504252   2      47  H
    1.68758951   15.12896844    7.64282161   2      48  H
   -1.49805026   17.57061078   10.45407275   2      49  H
   -0.18515289   17.23234376   11.67141971   2      50  H
   -0.21542148   18.79873676   10.77457767   2      51  H
    0.71881653    1.65257588    8.69460703   2      52  H
   -0.91767114    1.67691902    7.89365934   2      53  H
   -0.47283222    0.33679589    9.01963772   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   129
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      51:  158    1:   36   52:  180
           5       1:   50    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   37
          16     167:  180   51:   68   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   30    1:   35
          24     157:  168   30:   50   36:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48       1:   18   35:   50   38:   44
          49      12:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52       1:    8    1:   36   45:   51
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     172:  180    1:   28   45:   52
          57     157:  172    1:   29   36:   44
          58     165:  180   52:   69   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54868

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1984    -5649.1950    -5649.1950  0.00704 -3.1319
   scf:    2    -5649.1985    -5649.1983    -5649.1983  0.00091 -3.1281
   scf:    3    -5649.1984    -5649.1978    -5649.1978  0.00112 -3.1290
   scf:    4    -5649.1984    -5649.1983    -5649.1983  0.00012 -3.1306
   scf:    5    -5649.1984    -5649.1984    -5649.1984  0.00005 -3.1305

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00004955
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1984

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.009356    0.015201    0.010211
----------------------------------------
   Max    0.028936
   Res    0.010101    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.028936    constrained

Stress-tensor-Voigt (kbar):       -0.00        0.00        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2644
Target enthalpy (eV/cell)    -5649.1984
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.419   0.747   0.169   0.530   0.196   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.370   0.757   0.220   0.564   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.547   0.454   0.709   0.454   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.493   0.464   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.518   0.493   0.559   0.736   0.590   0.410   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.380   0.704   0.266   0.557   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.113   0.510   0.496   0.494   0.697   0.624   0.488   0.255   0.307
              0.065   0.042   0.033   0.045   0.057
  10  3.905   0.371   0.588   0.316   0.606   0.394   0.575   0.345   0.528
              0.048   0.040   0.025   0.025   0.042
  11  3.806   0.303   0.602   0.133   0.696   0.506   0.727   0.265   0.455
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.271   0.680   0.363   0.634   0.256   0.545
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.128   0.689   0.547   0.739   0.256   0.418
              0.027   0.015   0.017   0.024   0.044
  14  3.776   0.276   0.616   0.473   0.627   0.222   0.480   0.304   0.653
              0.034   0.031   0.008   0.013   0.041
  15  3.530  -0.074   0.822   0.378   0.279   0.095   0.509   0.576   0.789
              0.017   0.028   0.034   0.032   0.046
  16  3.942   0.408   0.562   0.453   0.485   0.603   0.479   0.450   0.325
              0.031   0.050   0.041   0.024   0.032
  17  3.801   0.302   0.607   0.445   0.258   0.618   0.511   0.621   0.307
              0.036   0.036   0.025   0.011   0.022
  18  3.786   0.298   0.612   0.324   0.355   0.598   0.598   0.551   0.318
              0.032   0.043   0.025   0.014   0.018
  19  3.815   0.289   0.606   0.360   0.389   0.644   0.572   0.526   0.304
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.472   0.280   0.619   0.491   0.605   0.319
              0.033   0.037   0.023   0.010   0.020
  21  3.890   0.373   0.591   0.270   0.432   0.585   0.609   0.500   0.341
              0.045   0.047   0.044   0.024   0.030
  22  3.938   0.407   0.569   0.453   0.505   0.554   0.479   0.416   0.375
              0.035   0.046   0.035   0.024   0.040
  23  3.787   0.304   0.614   0.412   0.421   0.420   0.529   0.478   0.474
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.310   0.603   0.385   0.390   0.526   0.550   0.505   0.399
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.425   0.423   0.549   0.521   0.489   0.390
              0.035   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.439   0.476   0.454   0.512   0.445   0.456
              0.034   0.036   0.020   0.012   0.022
  27  3.892   0.374   0.590   0.281   0.502   0.512   0.597   0.432   0.416
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.105   0.212   0.173   0.745   0.637   0.680
              0.009   0.012   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.125   0.235   0.130   0.722   0.613   0.726
              0.007   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.847   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.023   0.025   0.041
  39  1.183   0.729   0.359   0.029   0.030   0.036
  40  1.178   0.753   0.339   0.023   0.024   0.039
  41  1.238   0.849   0.287   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.828   0.299   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.033   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.348   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.624   0.328   0.734   0.747   0.828   0.378   0.451   0.417   0.616
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.387   1.357   1.659   0.962   0.045   0.037   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.069   1.423   1.555   0.094   0.048   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.984   1.367   1.704   0.114   0.038   0.003
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   53.  Mean atomic displacement =    0.0039

                     ====================================
                        Begin CG opt. move =    129
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72507174   10.27052211    8.96789465   1       1  C
    0.62009659    8.87954115    9.08977662   1       2  C
   -0.42209666   11.09854651    8.87747585   1       3  C
   -0.65253680    8.26340873    9.16347617   1       4  C
   -1.70725618   10.47938069    8.79037628   1       5  C
   -1.80492940    9.07346998    8.99677812   1       6  C
   -2.86948593   11.22287125    8.47179450   3       7  N
   -4.09542957   10.95274258    9.11160286   1       8  C
   -3.39795102    8.27356566    8.91306255   4       9  S
   -4.44370051    9.61312224    9.43608345   1      10  C
   -5.01895924   11.98331730    9.41222808   1      11  C
   -6.26306661   11.68303641   10.00164707   1      12  C
   -5.66891379    9.32566318   10.06782652   1      13  C
   -6.59116915   10.35732889   10.33745105   1      14  C
   -2.81293562   12.33899344    7.53718575   1      15  C
   -0.76266972    6.78802095    9.38455097   1      16  C
   -0.20528064    5.86459530    8.47210178   1      17  C
   -1.39861121    6.27779526   10.54545836   1      18  C
   -0.27611306    4.47634480    8.69880099   1      19  C
   -1.46671903    4.89981826   10.78481608   1      20  C
   -0.90886800    3.97689745    9.86034063   1      21  C
   -0.23372525   12.57684168    8.96531673   1      22  C
   -0.93652384   13.34203002    9.92801385   1      23  C
    0.71248122   13.25051864    8.15121179   1      24  C
   -0.70029437   14.71988225   10.08662485   1      25  C
    0.95174389   14.62450737    8.29645904   1      26  C
    0.25176582   15.38042389    9.27220330   1      27  C
    0.65198563   17.10651215    9.36475340   4      28  S
   -1.06900006    2.25714234   10.27018428   4      29  S
   -0.42195177   17.70984236   10.69585373   1      30  C
   -0.36111847    1.42508234    8.82205817   1      31  C
    1.71728358   10.75410822    9.01367086   2      32  H
    1.52564008    8.25686964    9.20241210   2      33  H
   -4.76061282   13.03138312    9.18065630   2      34  H
   -6.97593813   12.50196843   10.20639398   2      35  H
   -5.90671303    8.27621864   10.31921855   2      36  H
   -7.56170292   10.12176376   10.80821048   2      37  H
   -1.94661323   12.19719957    6.85709712   2      38  H
   -2.69770375   13.33992298    8.01910505   2      39  H
   -3.74633107   12.34124153    6.92948741   2      40  H
    0.27776468    6.23920012    7.55069537   2      41  H
   -1.83855460    6.98342925   11.27268139   2      42  H
    0.16570490    3.78926341    7.95695334   2      43  H
   -1.95860158    4.52362537   11.70106289   2      44  H
   -1.67279559   12.84180048   10.58543654   2      45  H
    1.25951322   12.68408750    7.37429346   2      46  H
   -1.25942001   15.27196597   10.86197627   2      47  H
    1.68837696   15.12785843    7.64305983   2      48  H
   -1.49812331   17.57221473   10.45375448   2      49  H
   -0.18545760   17.23058100   11.67066834   2      50  H
   -0.21404471   18.79764767   10.77601363   2      51  H
    0.71910542    1.65473420    8.69499249   2      52  H
   -0.91686666    1.67693004    7.89277727   2      53  H
   -0.47059651    0.33756590    9.01846378   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   130
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      51:  158    1:   36   52:  180
           5       1:   50    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   37
          16     167:  180   51:   68   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   30    1:   35
          24     157:  168   30:   50   36:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48       1:   18   35:   50   38:   44
          49      12:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52       1:    8    1:   36   45:   51
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     172:  180    1:   28   45:   52
          57     157:  172    1:   29   36:   44
          58     165:  180   52:   69   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54839

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1987    -5649.2035    -5649.2035  0.01036 -3.1312
   scf:    2    -5649.1988    -5649.1986    -5649.1986  0.00089 -3.1476
   scf:    3    -5649.1988    -5649.1992    -5649.1992  0.00119 -3.1433
   scf:    4    -5649.1987    -5649.1987    -5649.1987  0.00021 -3.1341
   scf:    5    -5649.1987    -5649.1987    -5649.1987  0.00005 -3.1353

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00004775
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1987

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.008798    0.018246    0.010892
----------------------------------------
   Max    0.034361
   Res    0.008723    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.034361    constrained

Stress-tensor-Voigt (kbar):       -0.00        0.00        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2675
Target enthalpy (eV/cell)    -5649.1987
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.295   0.609   0.418   0.747   0.169   0.530   0.196   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.370   0.757   0.221   0.564   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.547   0.454   0.709   0.454   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.493   0.464   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.518   0.492   0.559   0.737   0.590   0.410   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.380   0.704   0.266   0.557   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.113   0.510   0.496   0.494   0.697   0.624   0.488   0.255   0.307
              0.065   0.042   0.033   0.045   0.057
  10  3.905   0.371   0.589   0.316   0.605   0.394   0.575   0.346   0.528
              0.048   0.041   0.025   0.025   0.042
  11  3.806   0.303   0.602   0.133   0.695   0.506   0.727   0.266   0.455
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.270   0.679   0.364   0.634   0.256   0.544
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.128   0.689   0.547   0.739   0.256   0.418
              0.027   0.015   0.017   0.024   0.044
  14  3.776   0.276   0.616   0.473   0.627   0.222   0.480   0.303   0.653
              0.034   0.031   0.008   0.013   0.041
  15  3.531  -0.074   0.821   0.378   0.280   0.095   0.509   0.576   0.789
              0.017   0.028   0.034   0.032   0.046
  16  3.942   0.408   0.562   0.453   0.485   0.603   0.479   0.450   0.325
              0.031   0.050   0.041   0.024   0.032
  17  3.801   0.302   0.607   0.445   0.260   0.617   0.511   0.620   0.308
              0.036   0.036   0.025   0.011   0.023
  18  3.786   0.298   0.612   0.323   0.356   0.597   0.598   0.550   0.319
              0.032   0.043   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.360   0.390   0.644   0.572   0.525   0.305
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.472   0.281   0.618   0.490   0.605   0.320
              0.033   0.037   0.023   0.010   0.020
  21  3.890   0.373   0.590   0.270   0.433   0.584   0.609   0.499   0.342
              0.045   0.047   0.044   0.024   0.030
  22  3.938   0.407   0.569   0.453   0.505   0.554   0.479   0.416   0.376
              0.035   0.046   0.035   0.024   0.040
  23  3.787   0.304   0.614   0.412   0.422   0.420   0.529   0.478   0.475
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.310   0.603   0.385   0.390   0.526   0.550   0.505   0.399
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.425   0.424   0.548   0.521   0.488   0.391
              0.035   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.439   0.476   0.453   0.512   0.445   0.457
              0.034   0.036   0.020   0.012   0.022
  27  3.892   0.373   0.590   0.281   0.502   0.512   0.597   0.432   0.416
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.105   0.212   0.172   0.745   0.637   0.680
              0.009   0.012   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.125   0.235   0.130   0.723   0.613   0.726
              0.007   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.023   0.025   0.041
  39  1.182   0.729   0.358   0.029   0.030   0.036
  40  1.178   0.753   0.338   0.023   0.024   0.039
  41  1.238   0.849   0.287   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.349   0.033   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.624   0.328   0.734   0.747   0.827   0.378   0.452   0.418   0.616
              0.027   0.016   0.023   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.387   1.357   1.659   0.962   0.045   0.037   0.128
              0.085   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.069   1.423   1.555   0.094   0.048   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.984   1.367   1.704   0.114   0.038   0.003
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    130
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72520864   10.27085819    8.96893967   1       1  C
    0.62015672    8.87967818    9.08968509   1       2  C
   -0.42216217   11.09864083    8.87744037   1       3  C
   -0.65301468    8.26255647    9.16243655   1       4  C
   -1.70762940   10.47904583    8.78981725   1       5  C
   -1.80472764    9.07310663    8.99566718   1       6  C
   -2.86866552   11.22299223    8.47222707   3       7  N
   -4.09480244   10.95336002    9.11249037   1       8  C
   -3.39854030    8.27440215    8.91175367   4       9  S
   -4.44212642    9.61348231    9.43697580   1      10  C
   -5.01720418   11.98428774    9.41431383   1      11  C
   -6.26036885   11.68472203   10.00553541   1      12  C
   -5.66772114    9.32624306   10.06912085   1      13  C
   -6.58899330   10.35886009   10.34070387   1      14  C
   -2.81272115   12.33799963    7.53695886   1      15  C
   -0.76317984    6.78770140    9.38427196   1      16  C
   -0.20335698    5.86424104    8.47324515   1      17  C
   -1.40198168    6.27729401   10.54326603   1      18  C
   -0.27425513    4.47613456    8.69987967   1      19  C
   -1.47005686    4.89959665   10.78318827   1      20  C
   -0.90887853    3.97691601    9.86018933   1      21  C
   -0.23346942   12.57676497    8.96558150   1      22  C
   -0.93809786   13.34216851    9.92622866   1      23  C
    0.71375402   13.24971364    8.15207373   1      24  C
   -0.70240300   14.72086807   10.08400507   1      25  C
    0.95232365   14.62451980    8.29700682   1      26  C
    0.25092374   15.38081353    9.27088167   1      27  C
    0.65127067   17.10666816    9.36342477   4      28  S
   -1.07142942    2.25665289   10.26870336   4      29  S
   -0.42169862   17.70907983   10.69563191   1      30  C
   -0.36020799    1.42647672    8.82097792   1      31  C
    1.71730339   10.75469570    9.01698077   2      32  H
    1.52428017    8.25544096    9.20192193   2      33  H
   -4.75959667   13.03234583    9.18145477   2      34  H
   -6.97245282   12.50444793   10.21249440   2      35  H
   -5.90631892    8.27742988   10.32052193   2      36  H
   -7.56044141   10.12401182   10.81105605   2      37  H
   -1.94516544   12.19733023    6.85799990   2      38  H
   -2.69991451   13.34030768    8.01765530   2      39  H
   -3.74590355   12.33824431    6.92793977   2      40  H
    0.28261765    6.23913749    7.55271704   2      41  H
   -1.84522006    6.98333887   11.26815322   2      42  H
    0.16946330    3.78812227    7.95823678   2      43  H
   -1.96458401    4.52367284   11.69806390   2      44  H
   -1.67621386   12.84267996   10.58177049   2      45  H
    1.26164327   12.68240724    7.37714898   2      46  H
   -1.26489234   15.27292403   10.85707027   2      47  H
    1.68963688   15.12608242    7.64344098   2      48  H
   -1.49824020   17.57478105   10.45324525   2      49  H
   -0.18594513   17.22776059   11.66946613   2      50  H
   -0.21184187   18.79590512   10.77831116   2      51  H
    0.71956765    1.65818751    8.69560921   2      52  H
   -0.91557949    1.67694767    7.89136594   2      53  H
   -0.46701938    0.33879792    9.01658546   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   131
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      51:  158    1:   36   52:  180
           5       1:   50    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   30    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      12:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   30    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54800

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1988    -5649.2059    -5649.2059  0.00153 -3.1339
   scf:    2    -5649.1993    -5649.1986    -5649.1986  0.00169 -3.1695
   scf:    3    -5649.1988    -5649.2017    -5649.2017  0.00075 -3.1512
   scf:    4    -5649.1988    -5649.1989    -5649.1989  0.00034 -3.1411
   scf:    5    -5649.1988    -5649.1988    -5649.1988  0.00011 -3.1426
   scf:    6    -5649.1988    -5649.1987    -5649.1987  0.00006 -3.1424

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005918
SCF cycle converged after    6 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1988

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.011221    0.019848    0.013716
----------------------------------------
   Max    0.058219
   Res    0.018381    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.058219    constrained

Stress-tensor-Voigt (kbar):       -0.00        0.00        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2724
Target enthalpy (eV/cell)    -5649.1988
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.418   0.747   0.169   0.530   0.196   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.368   0.757   0.222   0.565   0.196   0.666
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.454   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.493   0.464   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.519   0.492   0.559   0.736   0.590   0.410   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.380   0.704   0.266   0.557   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.510   0.496   0.494   0.696   0.624   0.488   0.255   0.307
              0.065   0.042   0.033   0.045   0.057
  10  3.905   0.371   0.589   0.316   0.605   0.394   0.576   0.346   0.528
              0.048   0.041   0.025   0.025   0.042
  11  3.806   0.303   0.602   0.133   0.694   0.507   0.727   0.266   0.454
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.282   0.614   0.270   0.679   0.365   0.634   0.256   0.543
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.128   0.689   0.547   0.739   0.256   0.418
              0.027   0.015   0.017   0.024   0.044
  14  3.776   0.277   0.616   0.473   0.628   0.222   0.480   0.303   0.653
              0.034   0.031   0.008   0.013   0.041
  15  3.531  -0.073   0.821   0.377   0.280   0.095   0.510   0.575   0.788
              0.017   0.028   0.034   0.032   0.046
  16  3.942   0.408   0.562   0.453   0.486   0.602   0.479   0.449   0.325
              0.031   0.050   0.041   0.024   0.032
  17  3.801   0.302   0.607   0.445   0.261   0.616   0.511   0.618   0.309
              0.036   0.036   0.025   0.011   0.023
  18  3.786   0.298   0.612   0.323   0.358   0.595   0.599   0.548   0.321
              0.032   0.043   0.025   0.014   0.018
  19  3.816   0.291   0.605   0.360   0.391   0.643   0.572   0.524   0.305
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.472   0.282   0.616   0.490   0.604   0.321
              0.033   0.037   0.023   0.010   0.020
  21  3.891   0.373   0.590   0.270   0.434   0.584   0.608   0.499   0.342
              0.045   0.047   0.044   0.024   0.030
  22  3.938   0.406   0.569   0.453   0.505   0.553   0.479   0.415   0.376
              0.035   0.046   0.035   0.024   0.040
  23  3.787   0.304   0.614   0.413   0.423   0.418   0.529   0.476   0.476
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.310   0.603   0.384   0.392   0.525   0.551   0.504   0.400
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.296   0.603   0.425   0.426   0.546   0.521   0.486   0.392
              0.035   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.477   0.452   0.511   0.445   0.457
              0.034   0.036   0.020   0.012   0.022
  27  3.892   0.373   0.590   0.281   0.503   0.511   0.597   0.431   0.417
              0.044   0.043   0.039   0.022   0.043
  30  3.380  -0.158   0.882   0.105   0.212   0.172   0.746   0.637   0.680
              0.009   0.012   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.124   0.235   0.130   0.723   0.613   0.726
              0.007   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.239   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.023   0.025   0.041
  39  1.182   0.729   0.358   0.029   0.030   0.036
  40  1.178   0.753   0.338   0.023   0.024   0.039
  41  1.238   0.849   0.287   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.349   0.033   0.034   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.327   0.735   0.746   0.826   0.378   0.452   0.418   0.616
              0.027   0.016   0.023   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.387   1.358   1.658   0.962   0.046   0.037   0.128
              0.084   0.033   0.029   0.050   0.062
  28  6.072   1.250   0.372   1.070   1.423   1.556   0.094   0.048   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.985   1.368   1.703   0.113   0.038   0.003
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    131
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72515446   10.27072519    8.96852612   1       1  C
    0.62013293    8.87962395    9.08972131   1       2  C
   -0.42213625   11.09860351    8.87745441   1       3  C
   -0.65282557    8.26289374    9.16284796   1       4  C
   -1.70748171   10.47917834    8.79003848   1       5  C
   -1.80480748    9.07325042    8.99610681   1       6  C
   -2.86899018   11.22294435    8.47205589   3       7  N
   -4.09505062   10.95311568    9.11213916   1       8  C
   -3.39830710    8.27407113    8.91227164   4       9  S
   -4.44274934    9.61333982    9.43662267   1      10  C
   -5.01789872   11.98390370    9.41348843   1      11  C
   -6.26143644   11.68405498   10.00399667   1      12  C
   -5.66819311    9.32601359   10.06860864   1      13  C
   -6.58985436   10.35825414   10.33941662   1      14  C
   -2.81280602   12.33839291    7.53704864   1      15  C
   -0.76297797    6.78782786    9.38438237   1      16  C
   -0.20411823    5.86438124    8.47279268   1      17  C
   -1.40064788    6.27749237   10.54413361   1      18  C
   -0.27499037    4.47621776    8.69945280   1      19  C
   -1.46873597    4.89968435   10.78383245   1      20  C
   -0.90887436    3.97690867    9.86024921   1      21  C
   -0.23357066   12.57679532    8.96547672   1      22  C
   -0.93747497   13.34211370    9.92693512   1      23  C
    0.71325033   13.25003220    8.15173263   1      24  C
   -0.70156855   14.72047795   10.08504180   1      25  C
    0.95209422   14.62451488    8.29679005   1      26  C
    0.25125698   15.38065933    9.27140468   1      27  C
    0.65155360   17.10660642    9.36395055   4      28  S
   -1.07046804    2.25684658   10.26928941   4      29  S
   -0.42179880   17.70938159   10.69571969   1      30  C
   -0.36056830    1.42592492    8.82140541   1      31  C
    1.71729555   10.75446321    9.01567093   2      32  H
    1.52481833    8.25600634    9.20211591   2      33  H
   -4.75999879   13.03196486    9.18113879   2      34  H
   -6.97383207   12.50346671   10.21008026   2      35  H
   -5.90647488    8.27695056   10.32000614   2      36  H
   -7.56094063   10.12312219   10.80992997   2      37  H
   -1.94573838   12.19727852    6.85764264   2      38  H
   -2.69903964   13.34015544    8.01822901   2      39  H
   -3.74607274   12.33943040    6.92855222   2      40  H
    0.28069717    6.23916227    7.55191700   2      41  H
   -1.84258233    6.98337464   11.26994516   2      42  H
    0.16797598    3.78857385    7.95772888   2      43  H
   -1.96221657    4.52365405   11.69925070   2      44  H
   -1.67486114   12.84233192   10.58322127   2      45  H
    1.26080034   12.68307217    7.37601896   2      46  H
   -1.26272677   15.27254490   10.85901173   2      47  H
    1.68913829   15.12678525    7.64329015   2      48  H
   -1.49819394   17.57376548   10.45344677   2      49  H
   -0.18575220   17.22887672   11.66994188   2      50  H
   -0.21271360   18.79659471   10.77740196   2      51  H
    0.71938473    1.65682092    8.69536515   2      52  H
   -0.91608886    1.67694069    7.89192445   2      53  H
   -0.46843497    0.33831037    9.01732877   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   132
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      51:  158    1:   36   52:  180
           5       1:   50    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   37
          16     167:  180   51:   68   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   30    1:   35
          24     157:  168   30:   50   36:   44
          25       1:   11   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48       1:   18   35:   50   38:   44
          49      12:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     174:  180   70:  180   45:   51
          52       1:    8    1:   36   45:   51
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     172:  180    1:   28   45:   52
          57     157:  172    1:   29   36:   44
          58     165:  180   52:   69   45:   51
          59     149:  173   70:  180   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     157:  174    1:   30    1:   35
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   69   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54822

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1988    -5649.1959    -5649.1959  0.00059 -3.1413
   scf:    2    -5649.1989    -5649.1988    -5649.1988  0.00067 -3.1331
   scf:    3    -5649.1988    -5649.1976    -5649.1976  0.00031 -3.1373
   scf:    4    -5649.1988    -5649.1987    -5649.1987  0.00011 -3.1398
   scf:    5    -5649.1988    -5649.1988    -5649.1988  0.00003 -3.1393

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00003227
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1988

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.009509    0.018344    0.010744
----------------------------------------
   Max    0.046372
   Res    0.013818    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.046372    constrained

Stress-tensor-Voigt (kbar):       -0.00        0.00        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2760
Target enthalpy (eV/cell)    -5649.1988
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.418   0.747   0.169   0.530   0.196   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.369   0.757   0.221   0.565   0.197   0.666
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.710   0.454   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.431   0.549   0.471   0.687   0.493   0.464   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.519   0.492   0.559   0.736   0.590   0.410   0.243   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.380   0.704   0.266   0.557   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.510   0.496   0.494   0.696   0.624   0.488   0.255   0.307
              0.065   0.042   0.033   0.045   0.057
  10  3.905   0.371   0.589   0.316   0.605   0.394   0.576   0.346   0.528
              0.048   0.041   0.025   0.025   0.042
  11  3.806   0.303   0.602   0.133   0.695   0.507   0.727   0.266   0.454
              0.031   0.016   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.270   0.679   0.365   0.634   0.256   0.544
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.128   0.689   0.547   0.739   0.256   0.418
              0.027   0.015   0.017   0.024   0.044
  14  3.776   0.276   0.616   0.473   0.627   0.222   0.480   0.303   0.653
              0.034   0.031   0.008   0.013   0.041
  15  3.531  -0.073   0.821   0.378   0.280   0.095   0.510   0.575   0.788
              0.017   0.028   0.034   0.032   0.046
  16  3.942   0.408   0.562   0.453   0.485   0.602   0.479   0.449   0.325
              0.031   0.050   0.041   0.024   0.032
  17  3.801   0.302   0.607   0.445   0.261   0.616   0.511   0.619   0.309
              0.036   0.036   0.025   0.011   0.023
  18  3.786   0.298   0.612   0.323   0.357   0.596   0.599   0.549   0.320
              0.032   0.043   0.025   0.014   0.018
  19  3.816   0.290   0.605   0.360   0.390   0.644   0.572   0.525   0.305
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.472   0.281   0.617   0.490   0.604   0.320
              0.033   0.037   0.023   0.010   0.020
  21  3.890   0.373   0.590   0.270   0.433   0.584   0.609   0.499   0.342
              0.045   0.047   0.044   0.024   0.030
  22  3.938   0.407   0.569   0.453   0.505   0.554   0.479   0.415   0.376
              0.035   0.046   0.035   0.024   0.040
  23  3.787   0.304   0.614   0.413   0.423   0.419   0.529   0.477   0.475
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.310   0.603   0.384   0.391   0.526   0.551   0.504   0.400
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.425   0.425   0.547   0.521   0.487   0.392
              0.035   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.439   0.477   0.453   0.511   0.445   0.457
              0.034   0.036   0.020   0.012   0.022
  27  3.892   0.373   0.590   0.281   0.503   0.511   0.597   0.431   0.417
              0.043   0.043   0.039   0.022   0.043
  30  3.380  -0.157   0.882   0.105   0.212   0.172   0.745   0.637   0.680
              0.009   0.012   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.125   0.235   0.130   0.723   0.613   0.726
              0.007   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.280   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.023   0.025   0.041
  39  1.182   0.729   0.358   0.029   0.030   0.036
  40  1.178   0.753   0.338   0.023   0.024   0.039
  41  1.238   0.849   0.287   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.039
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.349   0.033   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.624   0.327   0.735   0.746   0.827   0.378   0.452   0.418   0.616
              0.027   0.016   0.023   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.387   1.358   1.658   0.962   0.046   0.037   0.128
              0.084   0.033   0.029   0.049   0.062
  28  6.072   1.250   0.372   1.069   1.423   1.556   0.094   0.048   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.984   1.368   1.703   0.114   0.038   0.003
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   54.  Mean atomic displacement =    0.0076

                     ====================================
                        Begin CG opt. move =    132
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72551005   10.27127999    8.96967341   1       1  C
    0.61915415    8.87914780    9.08959388   1       2  C
   -0.42232776   11.09843075    8.87734357   1       3  C
   -0.65295582    8.26291964    9.16147793   1       4  C
   -1.70701461   10.47878343    8.78964944   1       5  C
   -1.80478136    9.07306904    8.99453504   1       6  C
   -2.86867915   11.22316373    8.47331487   3       7  N
   -4.09370741   10.95374387    9.11300905   1       8  C
   -3.39898832    8.27471693    8.91048163   4       9  S
   -4.44172778    9.61429518    9.43788047   1      10  C
   -5.01551413   11.98506809    9.41603888   1      11  C
   -6.25877574   11.68647739   10.00896023   1      12  C
   -5.66680228    9.32749595   10.07045593   1      13  C
   -6.58722942   10.36027021   10.34347837   1      14  C
   -2.81261689   12.33845263    7.53620732   1      15  C
   -0.76329210    6.78761385    9.38403154   1      16  C
   -0.20180401    5.86437464    8.47417859   1      17  C
   -1.40499003    6.27699181   10.54127682   1      18  C
   -0.27190631    4.47582774    8.69973850   1      19  C
   -1.47289701    4.89868677   10.78194999   1      20  C
   -0.90945228    3.97635869    9.86014057   1      21  C
   -0.23319467   12.57642643    8.96515945   1      22  C
   -0.93913350   13.34313568    9.92498564   1      23  C
    0.71509290   13.24966092    8.15326898   1      24  C
   -0.70486013   14.72098499   10.08177597   1      25  C
    0.95267408   14.62345485    8.29696998   1      26  C
    0.24996492   15.38146473    9.26998905   1      27  C
    0.65070330   17.10694331    9.36233185   4      28  S
   -1.07330969    2.25646978   10.26738175   4      29  S
   -0.42165952   17.70841170   10.69551841   1      30  C
   -0.35964170    1.42750042    8.82050048   1      31  C
    1.71754815   10.75491616    9.01969310   2      32  H
    1.52337608    8.25451062    9.20127743   2      33  H
   -4.75896404   13.03289078    9.18191376   2      34  H
   -6.96930633   12.50592338   10.21759002   2      35  H
   -5.90627720    8.27787768   10.32174324   2      36  H
   -7.55908657   10.12571098   10.81326157   2      37  H
   -1.94420731   12.19750507    6.85887768   2      38  H
   -2.70171406   13.33994132    8.01617064   2      39  H
   -3.74517088   12.33549742    6.92707549   2      40  H
    0.28677498    6.23908468    7.55482413   2      41  H
   -1.85089717    6.98324411   11.26473355   2      42  H
    0.17219353    3.78790340    7.95977277   2      43  H
   -1.96960196    4.52378136   11.69555661   2      44  H
   -1.67865821   12.84321856   10.57875033   2      45  H
    1.26368686   12.68112186    7.37980759   2      46  H
   -1.26915506   15.27344586   10.85271236   2      47  H
    1.69089133   15.12466176    7.64370853   2      48  H
   -1.49838355   17.57705264   10.45286136   2      49  H
   -0.18631072   17.22541006   11.66847083   2      50  H
   -0.20995526   18.79474800   10.78026402   2      51  H
    0.72009144    1.66090742    8.69613756   2      52  H
   -0.91445707    1.67679757    7.88998478   2      53  H
   -0.46413893    0.33970004    9.01510261   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   133
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      51:  158    1:   36   52:  180
           5       1:   50    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   30    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   30    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54785

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1993    -5649.2029    -5649.2029  0.00948 -3.1308
   scf:    2    -5649.1996    -5649.1990    -5649.1990  0.00134 -3.1544
   scf:    3    -5649.1994    -5649.1993    -5649.1993  0.00106 -3.1490
   scf:    4    -5649.1992    -5649.1991    -5649.1991  0.00031 -3.1338
   scf:    5    -5649.1992    -5649.1991    -5649.1991  0.00010 -3.1368

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009658
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1992

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.010208    0.017017    0.012502
----------------------------------------
   Max    0.041997
   Res    0.012121    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.041997    constrained

Stress-tensor-Voigt (kbar):       -0.00        0.00        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2453
Target enthalpy (eV/cell)    -5649.1992
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.419   0.748   0.169   0.530   0.196   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.368   0.757   0.222   0.565   0.196   0.666
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.547   0.454   0.709   0.454   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.430   0.549   0.471   0.687   0.493   0.464   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.518   0.492   0.559   0.736   0.590   0.410   0.244   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.380   0.704   0.266   0.557   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.113   0.510   0.496   0.494   0.696   0.624   0.488   0.255   0.307
              0.065   0.042   0.033   0.045   0.057
  10  3.906   0.371   0.589   0.316   0.605   0.395   0.576   0.346   0.528
              0.048   0.041   0.025   0.025   0.042
  11  3.806   0.304   0.602   0.133   0.694   0.507   0.727   0.266   0.454
              0.031   0.017   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.270   0.678   0.366   0.634   0.257   0.543
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.128   0.689   0.547   0.739   0.256   0.418
              0.027   0.015   0.017   0.024   0.044
  14  3.776   0.277   0.616   0.473   0.628   0.222   0.480   0.303   0.653
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.075   0.822   0.377   0.281   0.095   0.510   0.575   0.789
              0.017   0.028   0.034   0.032   0.046
  16  3.942   0.408   0.562   0.454   0.486   0.602   0.479   0.449   0.326
              0.031   0.049   0.041   0.024   0.032
  17  3.801   0.302   0.607   0.446   0.263   0.614   0.511   0.617   0.310
              0.036   0.036   0.025   0.011   0.023
  18  3.786   0.298   0.612   0.323   0.359   0.594   0.598   0.547   0.322
              0.032   0.043   0.025   0.014   0.018
  19  3.816   0.290   0.606   0.359   0.392   0.643   0.572   0.523   0.305
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.472   0.283   0.615   0.490   0.603   0.322
              0.033   0.037   0.023   0.010   0.020
  21  3.891   0.374   0.590   0.270   0.434   0.584   0.609   0.498   0.342
              0.045   0.047   0.044   0.023   0.031
  22  3.938   0.407   0.569   0.453   0.505   0.553   0.479   0.415   0.376
              0.035   0.046   0.035   0.024   0.040
  23  3.787   0.304   0.614   0.412   0.425   0.417   0.529   0.475   0.477
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.383   0.393   0.525   0.552   0.503   0.401
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.425   0.428   0.545   0.521   0.485   0.394
              0.035   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.477   0.452   0.511   0.445   0.458
              0.034   0.036   0.020   0.012   0.023
  27  3.893   0.374   0.590   0.280   0.504   0.511   0.598   0.430   0.417
              0.044   0.043   0.038   0.022   0.043
  30  3.379  -0.158   0.882   0.105   0.212   0.171   0.746   0.637   0.681
              0.009   0.012   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.124   0.234   0.130   0.724   0.613   0.725
              0.007   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.034   0.024
  37  1.239   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.023   0.025   0.041
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.178   0.753   0.338   0.023   0.024   0.039
  41  1.238   0.848   0.287   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.033   0.034   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.624   0.327   0.735   0.747   0.826   0.377   0.452   0.418   0.617
              0.027   0.016   0.023   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.387   1.358   1.658   0.963   0.046   0.037   0.127
              0.084   0.033   0.029   0.049   0.062
  28  6.072   1.249   0.372   1.070   1.422   1.556   0.094   0.049   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.985   1.369   1.702   0.113   0.038   0.003
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    133
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72548868   10.27124665    8.96960446   1       1  C
    0.61921297    8.87917641    9.08960153   1       2  C
   -0.42231625   11.09844113    8.87735023   1       3  C
   -0.65294799    8.26291808    9.16156026   1       4  C
   -1.70704268   10.47880716    8.78967282   1       5  C
   -1.80478293    9.07307994    8.99462950   1       6  C
   -2.86869784   11.22315054    8.47323921   3       7  N
   -4.09378814   10.95370612    9.11295677   1       8  C
   -3.39894738    8.27467812    8.91058920   4       9  S
   -4.44178917    9.61423777    9.43780488   1      10  C
   -5.01565743   11.98499812    9.41588561   1      11  C
   -6.25893564   11.68633181   10.00866194   1      12  C
   -5.66688587    9.32740687   10.07034492   1      13  C
   -6.58738717   10.36014905   10.34323428   1      14  C
   -2.81262826   12.33844904    7.53625788   1      15  C
   -0.76327322    6.78762671    9.38405263   1      16  C
   -0.20194309    5.86437504    8.47409531   1      17  C
   -1.40472908    6.27702189   10.54144850   1      18  C
   -0.27209164    4.47585117    8.69972133   1      19  C
   -1.47264695    4.89874672   10.78206311   1      20  C
   -0.90941755    3.97639175    9.86014709   1      21  C
   -0.23321726   12.57644860    8.96517852   1      22  C
   -0.93903383   13.34307427    9.92510279   1      23  C
    0.71498217   13.24968323    8.15317665   1      24  C
   -0.70466232   14.72095452   10.08197224   1      25  C
    0.95263923   14.62351856    8.29695916   1      26  C
    0.25004257   15.38141633    9.27007413   1      27  C
    0.65075440   17.10692306    9.36242913   4      28  S
   -1.07313892    2.25649243   10.26749639   4      29  S
   -0.42166789   17.70846998   10.69553050   1      30  C
   -0.35969738    1.42740574    8.82055486   1      31  C
    1.71753297   10.75488894    9.01945139   2      32  H
    1.52346275    8.25460051    9.20132782   2      33  H
   -4.75902623   13.03283514    9.18186719   2      34  H
   -6.96957831   12.50577574   10.21713871   2      35  H
   -5.90628908    8.27782197   10.32163885   2      36  H
   -7.55919799   10.12555540   10.81306135   2      37  H
   -1.94429932   12.19749146    6.85880346   2      38  H
   -2.70155333   13.33995419    8.01629434   2      39  H
   -3.74522507   12.33573377    6.92716424   2      40  H
    0.28640973    6.23908935    7.55464942   2      41  H
   -1.85039748    6.98325195   11.26504675   2      42  H
    0.17194007    3.78794369    7.95964994   2      43  H
   -1.96915813    4.52377371   11.69577861   2      44  H
   -1.67843002   12.84316528   10.57901901   2      45  H
    1.26351340   12.68123906    7.37957991   2      46  H
   -1.26876874   15.27339171   10.85309093   2      47  H
    1.69078598   15.12478937    7.64368339   2      48  H
   -1.49837215   17.57685510   10.45289655   2      49  H
   -0.18627715   17.22561839   11.66855923   2      50  H
   -0.21012102   18.79485898   10.78009202   2      51  H
    0.72004897    1.66066184    8.69609114   2      52  H
   -0.91455513    1.67680617    7.89010135   2      53  H
   -0.46439711    0.33961652    9.01523639   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   134
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      51:  158    1:   36   52:  180
           5       1:   50    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   30    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   30    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54789

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1992    -5649.1990    -5649.1990  0.00017 -3.1355
   scf:    2    -5649.1992    -5649.1992    -5649.1992  0.00041 -3.1397
   scf:    3    -5649.1992    -5649.1990    -5649.1990  0.00007 -3.1367

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00007401
SCF cycle converged after    3 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1992

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.008697    0.016252    0.013438
----------------------------------------
   Max    0.038970
   Res    0.011367    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.038970    constrained

Stress-tensor-Voigt (kbar):       -0.00        0.00        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2531
Target enthalpy (eV/cell)    -5649.1992
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.419   0.748   0.169   0.530   0.196   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.297   0.607   0.368   0.757   0.222   0.565   0.196   0.666
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.547   0.454   0.709   0.454   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.430   0.549   0.471   0.687   0.493   0.464   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.518   0.492   0.559   0.736   0.590   0.410   0.244   0.358
              0.064   0.037   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.380   0.704   0.266   0.557   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.113   0.510   0.496   0.494   0.696   0.624   0.488   0.255   0.307
              0.065   0.042   0.033   0.045   0.057
  10  3.906   0.371   0.589   0.316   0.605   0.395   0.576   0.346   0.528
              0.048   0.041   0.025   0.025   0.042
  11  3.806   0.303   0.602   0.133   0.694   0.507   0.727   0.266   0.454
              0.031   0.017   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.270   0.678   0.366   0.634   0.257   0.543
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.128   0.689   0.547   0.739   0.256   0.418
              0.027   0.015   0.017   0.024   0.044
  14  3.776   0.277   0.616   0.473   0.628   0.222   0.480   0.303   0.653
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.075   0.822   0.377   0.281   0.095   0.510   0.575   0.789
              0.017   0.028   0.034   0.032   0.046
  16  3.942   0.408   0.562   0.454   0.486   0.602   0.479   0.449   0.326
              0.031   0.049   0.041   0.024   0.032
  17  3.801   0.302   0.607   0.446   0.262   0.614   0.511   0.617   0.310
              0.036   0.036   0.025   0.011   0.023
  18  3.786   0.298   0.612   0.323   0.359   0.594   0.598   0.547   0.322
              0.032   0.043   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.360   0.392   0.643   0.572   0.523   0.305
              0.029   0.043   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.472   0.283   0.615   0.490   0.603   0.322
              0.033   0.037   0.023   0.010   0.020
  21  3.891   0.374   0.590   0.270   0.434   0.584   0.609   0.498   0.342
              0.045   0.047   0.044   0.024   0.031
  22  3.938   0.407   0.569   0.453   0.505   0.553   0.479   0.415   0.376
              0.035   0.046   0.035   0.024   0.040
  23  3.787   0.304   0.614   0.412   0.424   0.417   0.529   0.475   0.477
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.383   0.393   0.525   0.552   0.503   0.401
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.296   0.603   0.425   0.427   0.545   0.521   0.485   0.394
              0.035   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.477   0.452   0.511   0.445   0.458
              0.034   0.036   0.020   0.012   0.023
  27  3.893   0.373   0.590   0.280   0.504   0.511   0.598   0.430   0.417
              0.044   0.043   0.038   0.022   0.043
  30  3.380  -0.158   0.882   0.105   0.212   0.171   0.746   0.637   0.681
              0.009   0.012   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.124   0.234   0.130   0.724   0.613   0.725
              0.007   0.014   0.032   0.025   0.025

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.023   0.025   0.041
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.178   0.753   0.338   0.023   0.024   0.039
  41  1.238   0.849   0.287   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.349   0.033   0.034   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.624   0.327   0.735   0.747   0.826   0.377   0.452   0.418   0.617
              0.027   0.016   0.023   0.031   0.029

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.387   1.358   1.658   0.963   0.046   0.037   0.127
              0.084   0.033   0.029   0.049   0.062
  28  6.072   1.249   0.372   1.070   1.422   1.556   0.094   0.049   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.985   1.368   1.702   0.113   0.038   0.003
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   55.  Mean atomic displacement =    0.0072

                     ====================================
                        Begin CG opt. move =    134
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72533912   10.27029976    8.97051809   1       1  C
    0.61865281    8.87952015    9.08929392   1       2  C
   -0.42129572   11.09811602    8.87743619   1       3  C
   -0.65344286    8.26323271    9.16053747   1       4  C
   -1.70615684   10.47858677    8.78956774   1       5  C
   -1.80544105    9.07316149    8.99297878   1       6  C
   -2.86798695   11.22450200    8.47397417   3       7  N
   -4.09273385   10.95437077    9.11422940   1       8  C
   -3.39935363    8.27489562    8.90868177   4       9  S
   -4.44210633    9.61548082    9.43903180   1      10  C
   -5.01411779   11.98602771    9.41856561   1      11  C
   -6.25588484   11.68799954   10.01309303   1      12  C
   -5.66610142    9.32902141   10.07287975   1      13  C
   -6.58552860   10.36261266   10.34717024   1      14  C
   -2.81287393   12.33836318    7.53521158   1      15  C
   -0.76336530    6.78794144    9.38353604   1      16  C
   -0.19899358    5.86428321    8.47459457   1      17  C
   -1.40919967    6.27639147   10.53907041   1      18  C
   -0.26953577    4.47567812    8.70092054   1      19  C
   -1.47623449    4.89822423   10.77945861   1      20  C
   -0.91024899    3.97566080    9.85875274   1      21  C
   -0.23347318   12.57657103    8.96488312   1      22  C
   -0.94027669   13.34325730    9.92260508   1      23  C
    0.71651149   13.24851275    8.15517271   1      24  C
   -0.70796179   14.72189846   10.07857583   1      25  C
    0.95316234   14.62323918    8.29712495   1      26  C
    0.24872693   15.38133997    9.26833696   1      27  C
    0.64978552   17.10741129    9.36105085   4      28  S
   -1.07554689    2.25618733   10.26568330   4      29  S
   -0.42162032   17.70788977   10.69531507   1      30  C
   -0.35882896    1.42880671    8.81992871   1      31  C
    1.71802117   10.75488876    9.02302533   2      32  H
    1.52233738    8.25371631    9.20033559   2      33  H
   -4.75805305   13.03352341    9.18237078   2      34  H
   -6.96552490   12.50785765   10.22423318   2      35  H
   -5.90623853    8.27874746   10.32318043   2      36  H
   -7.55669309   10.12767945   10.81602571   2      37  H
   -1.94308888   12.19776149    6.85994741   2      38  H
   -2.70389621   13.33977393    8.01449193   2      39  H
   -3.74400099   12.33194462    6.92605279   2      40  H
    0.29197940    6.23900013    7.55825829   2      41  H
   -1.85814230    6.98273607   11.26058461   2      42  H
    0.17566947    3.78810324    7.96175088   2      43  H
   -1.97633513    4.52367568   11.69264865   2      44  H
   -1.68146685   12.84381979   10.57502996   2      45  H
    1.26684927   12.67963035    7.38320166   2      46  H
   -1.27452979   15.27410580   10.84716674   2      47  H
    1.69259285   15.12289894    7.64420520   2      48  H
   -1.49869391   17.57994092   10.45240226   2      49  H
   -0.18679984   17.22212112   11.66728886   2      50  H
   -0.20739952   18.79374158   10.78280450   2      51  H
    0.72078731    1.66431608    8.69679844   2      52  H
   -0.91286232    1.67654907    7.88817673   2      53  H
   -0.46065764    0.34033596    9.01349726   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   135
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      52:  158    1:   36   52:  180
           5       1:   51    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54735

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1997    -5649.2027    -5649.2027  0.00946 -3.1275
   scf:    2    -5649.2006    -5649.1991    -5649.1991  0.00245 -3.1211
   scf:    3    -5649.1999    -5649.1998    -5649.1998  0.00160 -3.1236
   scf:    4    -5649.1995    -5649.1993    -5649.1993  0.00040 -3.1295
   scf:    5    -5649.1995    -5649.1994    -5649.1994  0.00016 -3.1282
   scf:    6    -5649.1995    -5649.1994    -5649.1994  0.00012 -3.1280
   scf:    7    -5649.1995    -5649.1994    -5649.1994  0.00006 -3.1278

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00006382
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1995

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.006928    0.014676    0.015368
----------------------------------------
   Max    0.054486
   Res    0.014148    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.054486    constrained

Stress-tensor-Voigt (kbar):       -0.00        0.00        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2029
Target enthalpy (eV/cell)    -5649.1995
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.419   0.747   0.170   0.530   0.196   0.703
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.368   0.757   0.222   0.566   0.197   0.666
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.547   0.454   0.709   0.454   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.430   0.549   0.470   0.687   0.493   0.465   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.518   0.493   0.559   0.736   0.589   0.410   0.244   0.358
              0.064   0.038   0.015   0.056   0.068
   6  3.942   0.394   0.580   0.380   0.704   0.266   0.558   0.269   0.611
              0.049   0.035   0.007   0.040   0.049
   8  4.113   0.510   0.496   0.494   0.696   0.624   0.488   0.255   0.307
              0.065   0.042   0.034   0.045   0.057
  10  3.906   0.371   0.588   0.317   0.605   0.396   0.575   0.346   0.527
              0.048   0.041   0.025   0.025   0.042
  11  3.806   0.303   0.602   0.134   0.693   0.507   0.727   0.267   0.454
              0.031   0.017   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.269   0.677   0.366   0.635   0.258   0.542
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.128   0.689   0.547   0.739   0.256   0.418
              0.027   0.015   0.017   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.628   0.221   0.480   0.303   0.653
              0.034   0.031   0.008   0.012   0.041
  15  3.529  -0.076   0.823   0.376   0.281   0.094   0.511   0.574   0.790
              0.017   0.028   0.034   0.032   0.046
  16  3.942   0.409   0.562   0.454   0.487   0.602   0.479   0.448   0.326
              0.031   0.049   0.041   0.024   0.032
  17  3.800   0.302   0.608   0.445   0.264   0.613   0.511   0.616   0.312
              0.036   0.036   0.024   0.011   0.023
  18  3.785   0.298   0.612   0.323   0.361   0.592   0.598   0.545   0.323
              0.033   0.043   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.359   0.392   0.642   0.572   0.523   0.306
              0.029   0.042   0.023   0.013   0.016
  20  3.811   0.303   0.600   0.473   0.285   0.614   0.490   0.601   0.323
              0.033   0.037   0.023   0.010   0.020
  21  3.891   0.374   0.590   0.270   0.435   0.583   0.609   0.497   0.343
              0.045   0.047   0.044   0.023   0.031
  22  3.938   0.406   0.569   0.453   0.505   0.553   0.479   0.415   0.377
              0.035   0.046   0.035   0.024   0.040
  23  3.787   0.304   0.614   0.412   0.425   0.416   0.529   0.474   0.478
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.604   0.383   0.394   0.524   0.552   0.502   0.402
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.425   0.429   0.543   0.522   0.484   0.395
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.478   0.451   0.510   0.444   0.459
              0.034   0.036   0.020   0.012   0.023
  27  3.893   0.374   0.589   0.281   0.505   0.510   0.597   0.429   0.418
              0.044   0.042   0.038   0.022   0.043
  30  3.380  -0.157   0.882   0.105   0.212   0.171   0.745   0.636   0.681
              0.009   0.012   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.123   0.234   0.131   0.724   0.614   0.725
              0.007   0.014   0.032   0.025   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.034   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.241   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.023   0.025   0.041
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.178   0.753   0.339   0.023   0.024   0.039
  41  1.238   0.848   0.287   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.281   0.025   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.349   0.034   0.034   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.031   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.624   0.328   0.734   0.748   0.826   0.378   0.451   0.418   0.616
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.387   1.358   1.658   0.963   0.046   0.037   0.127
              0.084   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.070   1.422   1.556   0.094   0.049   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.075   1.250   0.372   0.985   1.369   1.701   0.113   0.038   0.003
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    135
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72537150   10.27050479    8.97032026   1       1  C
    0.61877410    8.87944572    9.08936052   1       2  C
   -0.42151670   11.09818642    8.87741758   1       3  C
   -0.65333570    8.26316458    9.16075893   1       4  C
   -1.70634865   10.47863449    8.78959049   1       5  C
   -1.80529854    9.07314383    8.99333621   1       6  C
   -2.86814088   11.22420937    8.47381503   3       7  N
   -4.09296214   10.95422686    9.11395383   1       8  C
   -3.39926566    8.27484852    8.90909479   4       9  S
   -4.44203765    9.61521167    9.43876614   1      10  C
   -5.01445117   11.98580477    9.41798531   1      11  C
   -6.25654543   11.68763842   10.01213356   1      12  C
   -5.66627128    9.32867181   10.07233088   1      13  C
   -6.58593104   10.36207922   10.34631799   1      14  C
   -2.81282074   12.33838177    7.53543813   1      15  C
   -0.76334536    6.78787329    9.38364790   1      16  C
   -0.19963224    5.86430309    8.47448647   1      17  C
   -1.40823166    6.27652797   10.53958534   1      18  C
   -0.27008919    4.47571559    8.70066087   1      19  C
   -1.47545768    4.89833737   10.78002256   1      20  C
   -0.91006895    3.97581907    9.85905466   1      21  C
   -0.23341777   12.57654452    8.96494708   1      22  C
   -0.94000757   13.34321767    9.92314591   1      23  C
    0.71618035   13.24876620    8.15474050   1      24  C
   -0.70724736   14.72169407   10.07931125   1      25  C
    0.95304907   14.62329967    8.29708905   1      26  C
    0.24901181   15.38135650    9.26871311   1      27  C
    0.64999531   17.10730557    9.36134929   4      28  S
   -1.07502549    2.25625339   10.26607589   4      29  S
   -0.42163062   17.70801540   10.69536172   1      30  C
   -0.35901700    1.42850335    8.82006429   1      31  C
    1.71791546   10.75488880    9.02225146   2      32  H
    1.52258105    8.25390776    9.20055043   2      33  H
   -4.75826378   13.03337438    9.18226173   2      34  H
   -6.96640258   12.50740685   10.22269702   2      35  H
   -5.90624947    8.27854707   10.32284663   2      36  H
   -7.55723548   10.12721953   10.81538384   2      37  H
   -1.94335098   12.19770302    6.85969971   2      38  H
   -2.70338890   13.33981296    8.01488221   2      39  H
   -3.74426604   12.33276509    6.92629345   2      40  H
    0.29077340    6.23901945    7.55747686   2      41  H
   -1.85646531    6.98284777   11.26155079   2      42  H
    0.17486194    3.78806870    7.96129596   2      43  H
   -1.97478110    4.52369690   11.69332638   2      44  H
   -1.68080928   12.84367807   10.57589371   2      45  H
    1.26612695   12.67997869    7.38241744   2      46  H
   -1.27328235   15.27395118   10.84844950   2      47  H
    1.69220161   15.12330827    7.64409221   2      48  H
   -1.49862424   17.57927274   10.45250929   2      49  H
   -0.18668667   17.22287838   11.66756393   2      50  H
   -0.20798881   18.79398353   10.78221716   2      51  H
    0.72062743    1.66352482    8.69664529   2      52  H
   -0.91322887    1.67660474    7.88859347   2      53  H
   -0.46146735    0.34018018    9.01387383   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   136
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   31:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      52:  158    1:   36   52:  180
           5       1:   51    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7     170:  180   31:   50    1:   35
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15       1:    9   29:   50    1:   37
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   30    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   30    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54734

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1995    -5649.1988    -5649.1988  0.00035 -3.1300
   scf:    2    -5649.1995    -5649.1995    -5649.1995  0.00035 -3.1305
   scf:    3    -5649.1995    -5649.1993    -5649.1993  0.00019 -3.1302
   scf:    4    -5649.1995    -5649.1995    -5649.1995  0.00009 -3.1292

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008513
SCF cycle converged after    4 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1995

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.007605    0.018530    0.016558
----------------------------------------
   Max    0.037512
   Res    0.010722    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.037512    constrained

Stress-tensor-Voigt (kbar):       -0.00        0.00        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2203
Target enthalpy (eV/cell)    -5649.1995
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.419   0.747   0.170   0.530   0.196   0.703
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.368   0.757   0.222   0.566   0.197   0.666
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.547   0.454   0.709   0.454   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.430   0.549   0.471   0.687   0.493   0.464   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.518   0.493   0.559   0.736   0.589   0.410   0.244   0.358
              0.064   0.038   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.380   0.704   0.266   0.557   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.113   0.510   0.496   0.494   0.696   0.624   0.488   0.255   0.307
              0.065   0.042   0.034   0.045   0.057
  10  3.905   0.371   0.588   0.317   0.605   0.396   0.575   0.346   0.527
              0.048   0.041   0.025   0.025   0.042
  11  3.806   0.303   0.602   0.133   0.694   0.507   0.727   0.267   0.454
              0.031   0.017   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.270   0.678   0.366   0.634   0.258   0.543
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.128   0.689   0.547   0.739   0.256   0.418
              0.027   0.015   0.017   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.628   0.222   0.480   0.303   0.653
              0.034   0.031   0.008   0.012   0.041
  15  3.529  -0.076   0.822   0.376   0.281   0.094   0.511   0.574   0.790
              0.017   0.028   0.034   0.032   0.046
  16  3.942   0.408   0.562   0.454   0.487   0.602   0.479   0.448   0.326
              0.031   0.049   0.041   0.024   0.032
  17  3.800   0.302   0.608   0.445   0.264   0.613   0.511   0.616   0.312
              0.036   0.036   0.025   0.011   0.023
  18  3.785   0.298   0.612   0.323   0.361   0.593   0.598   0.545   0.323
              0.033   0.043   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.359   0.392   0.642   0.572   0.523   0.306
              0.029   0.042   0.023   0.013   0.016
  20  3.811   0.302   0.600   0.472   0.284   0.614   0.490   0.602   0.323
              0.033   0.037   0.023   0.010   0.020
  21  3.891   0.374   0.590   0.270   0.435   0.583   0.609   0.497   0.343
              0.045   0.047   0.044   0.023   0.031
  22  3.938   0.406   0.569   0.453   0.505   0.553   0.479   0.415   0.377
              0.035   0.046   0.035   0.024   0.040
  23  3.787   0.304   0.614   0.412   0.425   0.416   0.529   0.475   0.477
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.604   0.383   0.394   0.524   0.552   0.502   0.402
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.425   0.429   0.543   0.522   0.484   0.395
              0.035   0.036   0.018   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.478   0.451   0.511   0.444   0.458
              0.034   0.036   0.020   0.012   0.023
  27  3.892   0.374   0.589   0.281   0.504   0.510   0.597   0.430   0.418
              0.044   0.042   0.038   0.022   0.043
  30  3.380  -0.158   0.882   0.105   0.212   0.171   0.745   0.636   0.681
              0.009   0.012   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.123   0.234   0.131   0.724   0.614   0.725
              0.007   0.014   0.032   0.025   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.241   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.023   0.025   0.041
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.178   0.753   0.338   0.023   0.024   0.039
  41  1.238   0.848   0.287   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.281   0.025   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.729   0.349   0.034   0.034   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.031   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.624   0.328   0.734   0.748   0.826   0.378   0.451   0.418   0.616
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.387   1.358   1.658   0.963   0.046   0.037   0.127
              0.084   0.033   0.029   0.049   0.061
  28  6.072   1.250   0.372   1.070   1.422   1.556   0.094   0.049   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.985   1.369   1.701   0.113   0.038   0.003
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   56.  Mean atomic displacement =    0.0056

                     ====================================
                        Begin CG opt. move =    136
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72633299   10.27045254    8.97085390   1       1  C
    0.61875241    8.87874961    9.08909710   1       2  C
   -0.42060090   11.09800067    8.87777021   1       3  C
   -0.65427656    8.26337417    9.16023677   1       4  C
   -1.70605334   10.47942353    8.78931342   1       5  C
   -1.80602353    9.07315325    8.99216824   1       6  C
   -2.86695468   11.22544308    8.47435081   3       7  N
   -4.09245489   10.95534861    9.11529311   1       8  C
   -3.39998837    8.27535432    8.90766341   4       9  S
   -4.44230775    9.61572881    9.43931565   1      10  C
   -5.01299567   11.98662247    9.41987664   1      11  C
   -6.25445408   11.68900748   10.01565668   1      12  C
   -5.66652604    9.32975099   10.07507300   1      13  C
   -6.58429336   10.36363737   10.34932614   1      14  C
   -2.81273012   12.33758843    7.53510117   1      15  C
   -0.76337564    6.78772759    9.38287955   1      16  C
   -0.19747892    5.86424065    8.47609555   1      17  C
   -1.41151831    6.27637503   10.53733791   1      18  C
   -0.26838979    4.47606639    8.70199827   1      19  C
   -1.47847333    4.89788823   10.77782930   1      20  C
   -0.91129020    3.97551577    9.85759293   1      21  C
   -0.23366993   12.57597311    8.96463669   1      22  C
   -0.94163037   13.34348686    9.92137657   1      23  C
    0.71763103   13.24813159    8.15614233   1      24  C
   -0.70961755   14.72200191   10.07595342   1      25  C
    0.95346286   14.62282976    8.29718729   1      26  C
    0.24790715   15.38127496    9.26707413   1      27  C
    0.64898647   17.10751021    9.36032442   4      28  S
   -1.07668419    2.25601060   10.26460978   4      29  S
   -0.42153132   17.70804345   10.69537799   1      30  C
   -0.35816349    1.42915510    8.81939866   1      31  C
    1.71778721   10.75403347    9.02471713   2      32  H
    1.52185422    8.25380416    9.19967395   2      33  H
   -4.75745651   13.03378405    9.18259232   2      34  H
   -6.96333042   12.50881568   10.22814089   2      35  H
   -5.90623778    8.27984484   10.32388126   2      36  H
   -7.55528502   10.12860977   10.81799631   2      37  H
   -1.94252177   12.19798089    6.86041066   2      38  H
   -2.70507646   13.34016526    8.01367652   2      39  H
   -3.74369550   12.32989743    6.92508189   2      40  H
    0.29551828    6.23925984    7.55998005   2      41  H
   -1.86245889    6.98204697   11.25848095   2      42  H
    0.17775533    3.78867193    7.96290104   2      43  H
   -1.98017370    4.52358016   11.69039333   2      44  H
   -1.68264295   12.84408857   10.57295931   2      45  H
    1.26928024   12.67889999    7.38528093   2      46  H
   -1.27773630   15.27468356   10.84415205   2      47  H
    1.69376678   15.12207630    7.64468986   2      48  H
   -1.49898700   17.58162042   10.45219252   2      49  H
   -0.18719353   17.21999264   11.66646405   2      50  H
   -0.20578243   18.79349509   10.78433512   2      51  H
    0.72113226    1.66620111    8.69719439   2      52  H
   -0.91165877    1.67634392    7.88722280   2      53  H
   -0.45883942    0.34039552    9.01289024   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   137
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      52:  158    1:   36   52:  180
           5       1:   51    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54722

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1999    -5649.2094    -5649.2094  0.00129 -3.1374
   scf:    2    -5649.2007    -5649.1995    -5649.1995  0.00215 -3.1230
   scf:    3    -5649.1999    -5649.2046    -5649.2046  0.00065 -3.1318
   scf:    4    -5649.1998    -5649.2000    -5649.2000  0.00023 -3.1376
   scf:    5    -5649.1998    -5649.1998    -5649.1998  0.00009 -3.1362

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009472
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1998

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.008432    0.020578    0.012723
----------------------------------------
   Max    0.035906
   Res    0.011417    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.035906    constrained

Stress-tensor-Voigt (kbar):       -0.00        0.00        0.00        0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.1723
Target enthalpy (eV/cell)    -5649.1998
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.418   0.747   0.169   0.530   0.196   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.368   0.757   0.222   0.566   0.196   0.666
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.709   0.454   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.430   0.549   0.471   0.687   0.493   0.464   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.519   0.492   0.559   0.736   0.590   0.409   0.243   0.358
              0.064   0.038   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.379   0.704   0.266   0.558   0.269   0.611
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.509   0.497   0.494   0.696   0.624   0.488   0.256   0.307
              0.065   0.042   0.033   0.045   0.057
  10  3.906   0.372   0.588   0.317   0.605   0.396   0.575   0.346   0.526
              0.048   0.040   0.025   0.025   0.042
  11  3.806   0.303   0.603   0.133   0.692   0.507   0.727   0.268   0.454
              0.031   0.017   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.269   0.677   0.367   0.635   0.258   0.542
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.127   0.689   0.547   0.740   0.256   0.417
              0.027   0.015   0.017   0.024   0.044
  14  3.776   0.275   0.616   0.472   0.628   0.221   0.481   0.303   0.654
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.075   0.822   0.376   0.282   0.094   0.511   0.574   0.790
              0.017   0.028   0.034   0.032   0.046
  16  3.942   0.408   0.562   0.454   0.488   0.602   0.479   0.447   0.326
              0.031   0.049   0.041   0.024   0.032
  17  3.801   0.302   0.607   0.445   0.265   0.612   0.512   0.615   0.313
              0.036   0.036   0.024   0.011   0.023
  18  3.786   0.298   0.612   0.324   0.362   0.592   0.598   0.544   0.324
              0.033   0.043   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.360   0.393   0.641   0.572   0.523   0.307
              0.030   0.042   0.023   0.013   0.016
  20  3.811   0.303   0.600   0.473   0.286   0.613   0.489   0.600   0.323
              0.033   0.037   0.023   0.011   0.020
  21  3.891   0.373   0.590   0.270   0.435   0.582   0.609   0.497   0.344
              0.045   0.047   0.044   0.023   0.031
  22  3.938   0.406   0.569   0.453   0.505   0.553   0.479   0.414   0.377
              0.035   0.046   0.035   0.024   0.040
  23  3.787   0.303   0.615   0.412   0.426   0.416   0.530   0.474   0.478
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.383   0.395   0.523   0.552   0.501   0.402
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.296   0.603   0.425   0.430   0.542   0.522   0.483   0.396
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.478   0.450   0.510   0.444   0.459
              0.034   0.036   0.020   0.012   0.023
  27  3.893   0.374   0.589   0.281   0.505   0.510   0.597   0.429   0.418
              0.044   0.042   0.038   0.022   0.044
  30  3.380  -0.157   0.882   0.105   0.213   0.171   0.745   0.636   0.681
              0.009   0.012   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.123   0.234   0.131   0.724   0.614   0.725
              0.007   0.014   0.032   0.025   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.239   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.023   0.025   0.041
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.178   0.753   0.338   0.023   0.024   0.039
  41  1.238   0.848   0.287   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.281   0.025   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.728   0.349   0.032   0.031   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.624   0.328   0.734   0.748   0.825   0.378   0.452   0.419   0.616
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.387   1.358   1.657   0.963   0.046   0.037   0.127
              0.084   0.033   0.030   0.049   0.061
  28  6.072   1.250   0.372   1.070   1.421   1.557   0.094   0.049   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.075   1.250   0.372   0.985   1.369   1.701   0.113   0.038   0.003
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    137
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72629046   10.27045485    8.97083030   1       1  C
    0.61875337    8.87878040    9.08910875   1       2  C
   -0.42064141   11.09800889    8.87775461   1       3  C
   -0.65423494    8.26336490    9.16025986   1       4  C
   -1.70606640   10.47938863    8.78932567   1       5  C
   -1.80599146    9.07315284    8.99221990   1       6  C
   -2.86700715   11.22538851    8.47432711   3       7  N
   -4.09247733   10.95529900    9.11523388   1       8  C
   -3.39995640    8.27533195    8.90772672   4       9  S
   -4.44229581    9.61570594    9.43929134   1      10  C
   -5.01306005   11.98658630    9.41979299   1      11  C
   -6.25454658   11.68894692   10.01550085   1      12  C
   -5.66651477    9.32970325   10.07495172   1      13  C
   -6.58436579   10.36356845   10.34919309   1      14  C
   -2.81273413   12.33762352    7.53511608   1      15  C
   -0.76337430    6.78773403    9.38291353   1      16  C
   -0.19757416    5.86424341    8.47602438   1      17  C
   -1.41137293    6.27638180   10.53743732   1      18  C
   -0.26846495    4.47605087    8.70193912   1      19  C
   -1.47833995    4.89790810   10.77792630   1      20  C
   -0.91123618    3.97552919    9.85765758   1      21  C
   -0.23365878   12.57599838    8.96465042   1      22  C
   -0.94155859   13.34347495    9.92145483   1      23  C
    0.71756687   13.24815966    8.15608032   1      24  C
   -0.70951272   14.72198830   10.07610194   1      25  C
    0.95344455   14.62285055    8.29718295   1      26  C
    0.24795601   15.38127857    9.26714663   1      27  C
    0.64903109   17.10750116    9.36036975   4      28  S
   -1.07661082    2.25602134   10.26467462   4      29  S
   -0.42153572   17.70804221   10.69537727   1      30  C
   -0.35820124    1.42912627    8.81942810   1      31  C
    1.71779288   10.75407130    9.02460807   2      32  H
    1.52188636    8.25380874    9.19971272   2      33  H
   -4.75749221   13.03376593    9.18257770   2      34  H
   -6.96346631   12.50875337   10.22790010   2      35  H
   -5.90623830    8.27978744   10.32383550   2      36  H
   -7.55537129   10.12854827   10.81788076   2      37  H
   -1.94255844   12.19796860    6.86037921   2      38  H
   -2.70500182   13.34014968    8.01372985   2      39  H
   -3.74372073   12.33002427    6.92513548   2      40  H
    0.29530841    6.23924921    7.55986933   2      41  H
   -1.86219379    6.98208239   11.25861673   2      42  H
    0.17762735    3.78864525    7.96283005   2      43  H
   -1.97993519    4.52358532   11.69052306   2      44  H
   -1.68256185   12.84407041   10.57308910   2      45  H
    1.26914077   12.67894770    7.38515428   2      46  H
   -1.27753930   15.27465117   10.84434213   2      47  H
    1.69369755   15.12213079    7.64466343   2      48  H
   -1.49897095   17.58151659   10.45220654   2      49  H
   -0.18717111   17.22012027   11.66651269   2      50  H
   -0.20588002   18.79351669   10.78424144   2      51  H
    0.72110993    1.66608274    8.69717011   2      52  H
   -0.91172822    1.67635545    7.88728343   2      53  H
   -0.45895565    0.34038600    9.01293374   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   138
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       7:  168    1:   37   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8     176:  180    1:   32   39:   42
           9       5:  168    1:   40    1:   38
          10       5:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12       1:    4    1:   38   43:   46
          13       1:  154   38:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     155:  168   38:   47   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     173:  180   48:   64   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     176:  180    1:   26   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    6    1:   37   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      52:  158    1:   36   52:  180
           5       1:   51    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54722

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.1998    -5649.1994    -5649.1994  0.00015 -3.1347
   scf:    2    -5649.1998    -5649.1998    -5649.1998  0.00041 -3.1383
   scf:    3    -5649.1998    -5649.1995    -5649.1995  0.00005 -3.1356

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00004616
SCF cycle converged after    3 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.1998

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.008824    0.020228    0.013926
----------------------------------------
   Max    0.033737
   Res    0.010756    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.033737    constrained

Stress-tensor-Voigt (kbar):       -0.00        0.00        0.00        0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.1758
Target enthalpy (eV/cell)    -5649.1998
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.295   0.609   0.418   0.747   0.169   0.530   0.196   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.368   0.757   0.222   0.566   0.197   0.666
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.709   0.454   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.430   0.549   0.471   0.687   0.493   0.464   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.518   0.492   0.559   0.736   0.590   0.409   0.243   0.358
              0.064   0.038   0.015   0.056   0.068
   6  3.942   0.395   0.580   0.379   0.704   0.266   0.558   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.509   0.497   0.494   0.696   0.624   0.488   0.255   0.307
              0.065   0.042   0.033   0.045   0.057
  10  3.906   0.372   0.588   0.317   0.605   0.396   0.575   0.346   0.526
              0.048   0.040   0.025   0.025   0.042
  11  3.806   0.303   0.603   0.133   0.692   0.507   0.727   0.268   0.454
              0.031   0.017   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.269   0.677   0.367   0.635   0.258   0.542
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.300   0.603   0.127   0.689   0.547   0.740   0.256   0.417
              0.027   0.015   0.017   0.024   0.044
  14  3.776   0.275   0.616   0.472   0.628   0.221   0.481   0.303   0.654
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.075   0.822   0.376   0.281   0.094   0.511   0.574   0.790
              0.017   0.028   0.034   0.032   0.046
  16  3.942   0.408   0.562   0.454   0.487   0.602   0.479   0.447   0.326
              0.031   0.049   0.041   0.024   0.032
  17  3.801   0.302   0.607   0.445   0.265   0.612   0.512   0.615   0.313
              0.036   0.036   0.024   0.011   0.023
  18  3.786   0.298   0.612   0.324   0.362   0.592   0.598   0.544   0.324
              0.033   0.043   0.025   0.014   0.018
  19  3.816   0.290   0.606   0.360   0.393   0.641   0.572   0.523   0.307
              0.030   0.042   0.023   0.013   0.016
  20  3.811   0.303   0.600   0.473   0.285   0.613   0.489   0.600   0.323
              0.033   0.037   0.023   0.011   0.020
  21  3.891   0.373   0.590   0.270   0.435   0.582   0.609   0.497   0.344
              0.045   0.047   0.044   0.023   0.031
  22  3.938   0.406   0.569   0.453   0.505   0.553   0.479   0.415   0.377
              0.035   0.046   0.035   0.024   0.040
  23  3.787   0.303   0.615   0.412   0.426   0.416   0.530   0.474   0.478
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.383   0.395   0.523   0.552   0.501   0.402
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.296   0.603   0.425   0.430   0.542   0.522   0.483   0.396
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.478   0.450   0.510   0.444   0.459
              0.034   0.036   0.020   0.012   0.023
  27  3.893   0.374   0.589   0.281   0.505   0.510   0.597   0.429   0.418
              0.044   0.042   0.038   0.022   0.044
  30  3.380  -0.157   0.882   0.105   0.213   0.171   0.745   0.636   0.681
              0.009   0.012   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.123   0.234   0.131   0.724   0.614   0.725
              0.007   0.014   0.032   0.025   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.023   0.025   0.041
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.178   0.753   0.338   0.023   0.024   0.039
  41  1.238   0.848   0.287   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.281   0.025   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.728   0.349   0.032   0.031   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.624   0.328   0.734   0.748   0.825   0.378   0.452   0.419   0.616
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.387   1.358   1.657   0.963   0.046   0.037   0.127
              0.084   0.033   0.030   0.049   0.061
  28  6.073   1.250   0.372   1.070   1.421   1.557   0.094   0.049   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.075   1.250   0.372   0.985   1.369   1.701   0.113   0.038   0.003
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   57.  Mean atomic displacement =    0.0054

                     ====================================
                        Begin CG opt. move =    138
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72680081   10.26968813    8.97124171   1       1  C
    0.61810212    8.87866502    9.08871119   1       2  C
   -0.42001806   11.09771686    8.87828954   1       3  C
   -0.65473554    8.26311200    9.15984913   1       4  C
   -1.70558834   10.47994984    8.78910664   1       5  C
   -1.80662124    9.07397132    8.99130187   1       6  C
   -2.86653089   11.22614592    8.47542943   3       7  N
   -4.09140626   10.95584280    9.11641112   1       8  C
   -3.40133700    8.27620173    8.90643891   4       9  S
   -4.44277378    9.61614706    9.43974862   1      10  C
   -5.01195700   11.98780683    9.42163528   1      11  C
   -6.25267495   11.69038141   10.01883326   1      12  C
   -5.66576999    9.33066972   10.07705512   1      13  C
   -6.58307704   10.36498464   10.35225665   1      14  C
   -2.81249307   12.33723189    7.53502270   1      15  C
   -0.76408851    6.78780784    9.38263724   1      16  C
   -0.19508197    5.86458754    8.47764454   1      17  C
   -1.41422841    6.27612546   10.53501984   1      18  C
   -0.26681976    4.47626479    8.70276066   1      19  C
   -1.48166469    4.89777643   10.77579510   1      20  C
   -0.91318992    3.97549248    9.85690681   1      21  C
   -0.23351710   12.57545517    8.96446647   1      22  C
   -0.94332313   13.34361289    9.91927938   1      23  C
    0.71897987   13.24748128    8.15707425   1      24  C
   -0.71213274   14.72229014   10.07316400   1      25  C
    0.95415566   14.62220928    8.29708725   1      26  C
    0.24690208   15.38164534    9.26533333   1      27  C
    0.64784868   17.10744104    9.35933740   4      28  S
   -1.07800502    2.25577918   10.26312268   4      29  S
   -0.42154351   17.70830379   10.69558176   1      30  C
   -0.35724733    1.42911969    8.81862620   1      31  C
    1.71822088   10.75298918    9.02662709   2      32  H
    1.52194794    8.25360583    9.19895056   2      33  H
   -4.75659424   13.03425379    9.18290999   2      34  H
   -6.96074528   12.51006564   10.23294611   2      35  H
   -5.90652232    8.28101067   10.32492462   2      36  H
   -7.55387378   10.12972018   10.82088629   2      37  H
   -1.94175193   12.19825050    6.86074433   2      38  H
   -2.70656992   13.34064698    8.01252460   2      39  H
   -3.74346375   12.32742834    6.92364844   2      40  H
    0.29998801    6.23954266    7.56235065   2      41  H
   -1.86775171    6.98097392   11.25592157   2      42  H
    0.18036844    3.78973945    7.96443840   2      43  H
   -1.98474164    4.52347936   11.68701210   2      44  H
   -1.68425185   12.84419305   10.57079820   2      45  H
    1.27259002   12.67810848    7.38795037   2      46  H
   -1.28142086   15.27528679   10.84013703   2      47  H
    1.69526153   15.12115794    7.64550406   2      48  H
   -1.49919040   17.58374275   10.45204099   2      49  H
   -0.18781203   17.21737997   11.66527709   2      50  H
   -0.20371466   18.79329916   10.78625682   2      51  H
    0.72155173    1.66844372    8.69769361   2      52  H
   -0.91000740    1.67606087    7.88611298   2      53  H
   -0.45669387    0.34047867    9.01231064   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   139
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      52:  158    1:   36   52:  180
           5       1:   51    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54683

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2002    -5649.2094    -5649.2094  0.00104 -3.1373
   scf:    2    -5649.2003    -5649.2001    -5649.2001  0.00102 -3.1404
   scf:    3    -5649.2002    -5649.2023    -5649.2023  0.00063 -3.1393
   scf:    4    -5649.2002    -5649.2003    -5649.2003  0.00019 -3.1377
   scf:    5    -5649.2002    -5649.2002    -5649.2002  0.00006 -3.1377

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00006040
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2002

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.007975    0.018927    0.011662
----------------------------------------
   Max    0.030554
   Res    0.009847    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.030554    constrained

Stress-tensor-Voigt (kbar):       -0.00       -0.00        0.00        0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.1581
Target enthalpy (eV/cell)    -5649.2002
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.418   0.747   0.169   0.530   0.196   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.368   0.757   0.222   0.566   0.197   0.666
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.709   0.454   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.430   0.549   0.471   0.687   0.494   0.464   0.249   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.518   0.492   0.559   0.736   0.590   0.409   0.244   0.358
              0.064   0.038   0.015   0.056   0.069
   6  3.942   0.395   0.580   0.380   0.705   0.266   0.557   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.113   0.510   0.496   0.494   0.696   0.624   0.488   0.255   0.307
              0.065   0.042   0.034   0.045   0.057
  10  3.905   0.372   0.588   0.316   0.604   0.397   0.575   0.346   0.526
              0.048   0.041   0.025   0.025   0.042
  11  3.806   0.303   0.603   0.134   0.692   0.507   0.727   0.268   0.454
              0.031   0.017   0.014   0.021   0.036
  12  3.772   0.281   0.614   0.269   0.676   0.367   0.635   0.259   0.542
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.299   0.603   0.127   0.689   0.547   0.740   0.256   0.417
              0.027   0.015   0.017   0.024   0.044
  14  3.776   0.276   0.616   0.472   0.628   0.221   0.481   0.303   0.653
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.075   0.822   0.376   0.282   0.094   0.512   0.574   0.789
              0.017   0.028   0.034   0.032   0.046
  16  3.942   0.408   0.562   0.454   0.488   0.602   0.479   0.447   0.327
              0.031   0.049   0.041   0.024   0.032
  17  3.800   0.302   0.607   0.445   0.266   0.610   0.512   0.614   0.314
              0.036   0.036   0.024   0.011   0.023
  18  3.786   0.298   0.612   0.324   0.362   0.590   0.597   0.544   0.325
              0.033   0.043   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.360   0.394   0.640   0.572   0.522   0.308
              0.030   0.042   0.023   0.013   0.016
  20  3.811   0.302   0.600   0.472   0.286   0.612   0.490   0.600   0.324
              0.033   0.037   0.023   0.011   0.020
  21  3.891   0.373   0.590   0.270   0.436   0.582   0.609   0.496   0.344
              0.045   0.047   0.044   0.023   0.031
  22  3.938   0.406   0.569   0.453   0.506   0.552   0.479   0.414   0.378
              0.036   0.046   0.035   0.024   0.040
  23  3.787   0.303   0.615   0.412   0.426   0.415   0.530   0.474   0.479
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.604   0.382   0.396   0.522   0.552   0.499   0.404
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.296   0.603   0.425   0.431   0.541   0.522   0.482   0.396
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.479   0.449   0.511   0.443   0.460
              0.035   0.036   0.020   0.012   0.023
  27  3.893   0.374   0.589   0.281   0.506   0.509   0.597   0.428   0.419
              0.044   0.042   0.038   0.022   0.044
  30  3.380  -0.157   0.882   0.105   0.213   0.171   0.745   0.635   0.681
              0.009   0.012   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.123   0.234   0.132   0.725   0.614   0.724
              0.007   0.014   0.032   0.025   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.041
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.178   0.753   0.338   0.023   0.024   0.039
  41  1.238   0.848   0.287   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.281   0.025   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.231   0.832   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.728   0.349   0.032   0.031   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.624   0.327   0.734   0.748   0.824   0.378   0.452   0.419   0.616
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.387   1.358   1.657   0.963   0.046   0.037   0.127
              0.084   0.033   0.030   0.049   0.061
  28  6.072   1.250   0.372   1.071   1.420   1.557   0.094   0.049   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.075   1.250   0.372   0.985   1.370   1.700   0.113   0.038   0.003
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    139
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72761737   10.26846137    8.97189998   1       1  C
    0.61706012    8.87848041    9.08807509   1       2  C
   -0.41902071   11.09724961    8.87914543   1       3  C
   -0.65553648    8.26270737    9.15919194   1       4  C
   -1.70482344   10.48084779    8.78875618   1       5  C
   -1.80762887    9.07528091    8.98983303   1       6  C
   -2.86576888   11.22735778    8.47719314   3       7  N
   -4.08969255   10.95671289    9.11829471   1       8  C
   -3.40354597    8.27759336    8.90437841   4       9  S
   -4.44353854    9.61685285    9.44048025   1      10  C
   -5.01019212   11.98975967    9.42458295   1      11  C
   -6.24968034   11.69267659   10.02416512   1      12  C
   -5.66457832    9.33221608   10.08042057   1      13  C
   -6.58101504   10.36725055   10.35715835   1      14  C
   -2.81210737   12.33660528    7.53487329   1      15  C
   -0.76523125    6.78792594    9.38219516   1      16  C
   -0.19109448    5.86513816    8.48023678   1      17  C
   -1.41879717    6.27571532   10.53115187   1      18  C
   -0.26418744    4.47660707    8.70407512   1      19  C
   -1.48698429    4.89756577   10.77238517   1      20  C
   -0.91631590    3.97543374    9.85570556   1      21  C
   -0.23329043   12.57458604    8.96417216   1      22  C
   -0.94614639   13.34383358    9.91579866   1      23  C
    0.72124067   13.24639587    8.15866453   1      24  C
   -0.71632478   14.72277309   10.06846329   1      25  C
    0.95529343   14.62118324    8.29693412   1      26  C
    0.24521580   15.38223218    9.26243206   1      27  C
    0.64595683   17.10734484    9.35768565   4      28  S
   -1.08023575    2.25539172   10.26063958   4      29  S
   -0.42155597   17.70872231   10.69590894   1      30  C
   -0.35572108    1.42910914    8.81734317   1      31  C
    1.71890567   10.75125779    9.02985752   2      32  H
    1.52204645    8.25328116    9.19773110   2      33  H
   -4.75515747   13.03503436    9.18344167   2      34  H
   -6.95639163   12.51216527   10.24101971   2      35  H
   -5.90697676    8.28296783   10.32666722   2      36  H
   -7.55147775   10.13159522   10.82569513   2      37  H
   -1.94046152   12.19870153    6.86132852   2      38  H
   -2.70907889   13.34144267    8.01059622   2      39  H
   -3.74305257   12.32327484    6.92126919   2      40  H
    0.30747537    6.24001219    7.56632074   2      41  H
   -1.87664437    6.97920036   11.25160932   2      42  H
    0.18475419    3.79149017    7.96701177   2      43  H
   -1.99243196    4.52330982   11.68139458   2      44  H
   -1.68695587   12.84438928   10.56713275   2      45  H
    1.27810882   12.67676573    7.39242410   2      46  H
   -1.28763137   15.27630380   10.83340887   2      47  H
    1.69776389   15.11960138    7.64684907   2      48  H
   -1.49954150   17.58730460   10.45177611   2      49  H
   -0.18883749   17.21299550   11.66330013   2      50  H
   -0.20025009   18.79295109   10.78948143   2      51  H
    0.72225860    1.67222129    8.69853121   2      52  H
   -0.90725410    1.67558954    7.88424027   2      53  H
   -0.45307502    0.34062696    9.01131368   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   140
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     152:  160   48:   63   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      53:  158    1:   36   52:  180
           5       1:   52    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54646

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2001    -5649.2137    -5649.2137  0.00300 -3.1413
   scf:    2    -5649.2004    -5649.1998    -5649.1998  0.00179 -3.1446
   scf:    3    -5649.2001    -5649.2031    -5649.2031  0.00107 -3.1434
   scf:    4    -5649.2000    -5649.2001    -5649.2001  0.00032 -3.1416
   scf:    5    -5649.2000    -5649.1999    -5649.1999  0.00010 -3.1416
   scf:    6    -5649.2000    -5649.1999    -5649.1999  0.00008 -3.1416

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008101
SCF cycle converged after    6 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2000

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.004562    0.018849    0.015252
----------------------------------------
   Max    0.081638
   Res    0.025579    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.081638    constrained

Stress-tensor-Voigt (kbar):       -0.00       -0.01        0.00        0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.1138
Target enthalpy (eV/cell)    -5649.2000
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.418   0.746   0.169   0.530   0.197   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.368   0.756   0.222   0.566   0.197   0.666
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.709   0.454   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.430   0.549   0.471   0.688   0.494   0.464   0.249   0.464
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.518   0.493   0.559   0.736   0.590   0.409   0.244   0.358
              0.064   0.038   0.015   0.056   0.069
   6  3.942   0.396   0.579   0.380   0.705   0.266   0.557   0.268   0.609
              0.049   0.035   0.007   0.040   0.049
   8  4.113   0.511   0.496   0.494   0.697   0.624   0.488   0.255   0.307
              0.066   0.042   0.034   0.044   0.056
  10  3.905   0.371   0.588   0.316   0.603   0.397   0.575   0.347   0.526
              0.048   0.041   0.026   0.025   0.042
  11  3.805   0.303   0.603   0.134   0.691   0.508   0.727   0.269   0.453
              0.031   0.017   0.014   0.020   0.036
  12  3.772   0.280   0.614   0.269   0.676   0.368   0.635   0.259   0.541
              0.046   0.024   0.017   0.015   0.027
  13  3.806   0.299   0.603   0.127   0.689   0.547   0.740   0.256   0.418
              0.027   0.015   0.017   0.024   0.043
  14  3.776   0.276   0.616   0.471   0.628   0.222   0.481   0.303   0.653
              0.034   0.031   0.008   0.012   0.041
  15  3.531  -0.073   0.821   0.375   0.282   0.095   0.512   0.573   0.788
              0.017   0.028   0.034   0.032   0.046
  16  3.943   0.407   0.562   0.454   0.489   0.601   0.479   0.446   0.328
              0.031   0.049   0.040   0.023   0.032
  17  3.800   0.302   0.607   0.445   0.268   0.608   0.512   0.612   0.316
              0.036   0.036   0.024   0.011   0.023
  18  3.786   0.299   0.612   0.326   0.363   0.588   0.596   0.543   0.327
              0.033   0.043   0.025   0.014   0.018
  19  3.815   0.289   0.606   0.360   0.395   0.639   0.572   0.521   0.309
              0.030   0.042   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.472   0.287   0.610   0.490   0.599   0.326
              0.033   0.037   0.023   0.011   0.020
  21  3.891   0.374   0.590   0.270   0.437   0.581   0.609   0.495   0.345
              0.045   0.047   0.044   0.023   0.031
  22  3.938   0.406   0.569   0.453   0.506   0.552   0.479   0.414   0.378
              0.036   0.046   0.035   0.024   0.040
  23  3.787   0.303   0.615   0.411   0.426   0.415   0.530   0.473   0.479
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.604   0.382   0.399   0.520   0.553   0.498   0.405
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.296   0.603   0.425   0.433   0.540   0.522   0.481   0.397
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.302   0.600   0.440   0.480   0.448   0.511   0.442   0.461
              0.035   0.036   0.020   0.012   0.023
  27  3.893   0.374   0.590   0.281   0.507   0.508   0.597   0.427   0.419
              0.044   0.042   0.038   0.022   0.044
  30  3.379  -0.157   0.882   0.105   0.214   0.171   0.746   0.634   0.681
              0.009   0.012   0.038   0.016   0.028
  31  3.380  -0.158   0.882   0.122   0.234   0.132   0.725   0.614   0.724
              0.007   0.014   0.032   0.025   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.239   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.274   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.041
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.178   0.754   0.337   0.023   0.024   0.039
  41  1.238   0.848   0.287   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.232   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.032
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.728   0.349   0.032   0.031   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.623   0.327   0.735   0.748   0.823   0.377   0.452   0.420   0.617
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.387   1.359   1.656   0.964   0.045   0.037   0.127
              0.084   0.033   0.030   0.049   0.061
  28  6.072   1.250   0.372   1.071   1.419   1.557   0.094   0.049   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.986   1.371   1.699   0.113   0.037   0.003
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    140
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72703291   10.26933944    8.97142882   1       1  C
    0.61780594    8.87861255    9.08853038   1       2  C
   -0.41973458   11.09758405    8.87853282   1       3  C
   -0.65496319    8.26299699    9.15966233   1       4  C
   -1.70537093   10.48020507    8.78900703   1       5  C
   -1.80690764    9.07434356    8.99088437   1       6  C
   -2.86631430   11.22649038    8.47593074   3       7  N
   -4.09091916   10.95609012    9.11694651   1       8  C
   -3.40196487    8.27659728    8.90585324   4       9  S
   -4.44299115    9.61634767    9.43995658   1      10  C
   -5.01145535   11.98836190    9.42247312   1      11  C
   -6.25182377   11.69103379   10.02034878   1      12  C
   -5.66543127    9.33110926   10.07801171   1      13  C
   -6.58249094   10.36562870   10.35364990   1      14  C
   -2.81238344   12.33705378    7.53498023   1      15  C
   -0.76441332    6.78784141    9.38251158   1      16  C
   -0.19394858    5.86474405    8.47838135   1      17  C
   -1.41552703    6.27600888   10.53392041   1      18  C
   -0.26607155    4.47636208    8.70313428   1      19  C
   -1.48317672    4.89771655   10.77482587   1      20  C
   -0.91407844    3.97547578    9.85656537   1      21  C
   -0.23345267   12.57520813    8.96438281   1      22  C
   -0.94412561   13.34367562    9.91829003   1      23  C
    0.71962247   13.24717276    8.15752627   1      24  C
   -0.71332428   14.72242741   10.07182788   1      25  C
    0.95447906   14.62191764    8.29704372   1      26  C
    0.24642278   15.38181214    9.26450868   1      27  C
    0.64731094   17.10741369    9.35886791   4      28  S
   -1.07863908    2.25566904   10.26241689   4      29  S
   -0.42154705   17.70842274   10.69567476   1      30  C
   -0.35681351    1.42911669    8.81826151   1      31  C
    1.71841552   10.75249705    9.02754530   2      32  H
    1.52197594    8.25351354    9.19860394   2      33  H
   -4.75618585   13.03447565    9.18306112   2      34  H
   -6.95950780   12.51066243   10.23524093   2      35  H
   -5.90665149    8.28156697   10.32541993   2      36  H
   -7.55319273   10.13025314   10.82225314   2      37  H
   -1.94138515   12.19837870    6.86091038   2      38  H
   -2.70728307   13.34087315    8.01197648   2      39  H
   -3.74334688   12.32624775    6.92297217   2      40  H
    0.30211620    6.23967612    7.56347910   2      41  H
   -1.87027934    6.98046981   11.25469586   2      42  H
    0.18161504    3.79023707    7.96516985   2      43  H
   -1.98692752    4.52343117   11.68541539   2      44  H
   -1.68502044   12.84424883   10.56975634   2      45  H
    1.27415867   12.67772682    7.38922197   2      46  H
   -1.28318612   15.27557587   10.83822463   2      47  H
    1.69597280   15.12071551    7.64588636   2      48  H
   -1.49929019   17.58475516   10.45196570   2      49  H
   -0.18810351   17.21613374   11.66471517   2      50  H
   -0.20272990   18.79320022   10.78717338   2      51  H
    0.72175265    1.66951745    8.69793168   2      52  H
   -0.90922481    1.67592690    7.88558069   2      53  H
   -0.45566525    0.34052082    9.01202727   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   141
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  172   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     152:  160   48:   63   48:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     173:  180   48:   64   47:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      53:  158    1:   36   52:  180
           5       1:   52    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54674

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2003    -5649.1897    -5649.1897  0.00121 -3.1390
   scf:    2    -5649.2005    -5649.2001    -5649.2001  0.00144 -3.1387
   scf:    3    -5649.2003    -5649.1970    -5649.1970  0.00076 -3.1387
   scf:    4    -5649.2002    -5649.2000    -5649.2000  0.00019 -3.1382
   scf:    5    -5649.2002    -5649.2002    -5649.2002  0.00007 -3.1393

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00007438
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2002

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot   -0.006016    0.020517    0.011745
----------------------------------------
   Max    0.040817
   Res    0.013474    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.040817    constrained

Stress-tensor-Voigt (kbar):       -0.00       -0.00        0.00        0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.1408
Target enthalpy (eV/cell)    -5649.2002
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.418   0.747   0.169   0.530   0.196   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.368   0.757   0.222   0.566   0.197   0.666
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.709   0.454   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.430   0.549   0.471   0.688   0.494   0.464   0.249   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.148   0.518   0.493   0.559   0.736   0.590   0.409   0.244   0.358
              0.064   0.038   0.015   0.056   0.069
   6  3.942   0.395   0.580   0.380   0.705   0.266   0.557   0.268   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.113   0.510   0.496   0.494   0.696   0.624   0.488   0.255   0.307
              0.065   0.042   0.034   0.045   0.057
  10  3.905   0.372   0.588   0.316   0.604   0.397   0.575   0.347   0.526
              0.048   0.041   0.025   0.025   0.042
  11  3.805   0.303   0.603   0.134   0.692   0.507   0.727   0.268   0.453
              0.031   0.017   0.014   0.021   0.036
  12  3.772   0.280   0.614   0.269   0.676   0.368   0.635   0.259   0.541
              0.046   0.024   0.017   0.016   0.027
  13  3.806   0.299   0.603   0.127   0.689   0.547   0.740   0.256   0.417
              0.027   0.015   0.017   0.024   0.044
  14  3.776   0.276   0.616   0.471   0.628   0.221   0.481   0.303   0.653
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.074   0.822   0.376   0.282   0.095   0.512   0.573   0.789
              0.017   0.028   0.034   0.032   0.046
  16  3.943   0.408   0.562   0.454   0.488   0.601   0.479   0.447   0.327
              0.031   0.049   0.041   0.024   0.032
  17  3.800   0.302   0.607   0.445   0.267   0.610   0.512   0.613   0.315
              0.036   0.036   0.024   0.011   0.023
  18  3.786   0.298   0.612   0.325   0.363   0.590   0.597   0.543   0.326
              0.033   0.043   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.360   0.394   0.640   0.572   0.522   0.308
              0.030   0.042   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.472   0.287   0.612   0.490   0.600   0.325
              0.033   0.037   0.023   0.011   0.020
  21  3.891   0.373   0.590   0.270   0.436   0.581   0.609   0.496   0.345
              0.045   0.047   0.044   0.023   0.031
  22  3.938   0.406   0.569   0.453   0.506   0.552   0.479   0.414   0.378
              0.036   0.046   0.035   0.024   0.040
  23  3.787   0.303   0.615   0.411   0.426   0.415   0.530   0.474   0.479
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.604   0.382   0.397   0.521   0.552   0.499   0.404
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.296   0.603   0.425   0.432   0.541   0.522   0.482   0.397
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.302   0.600   0.440   0.479   0.449   0.511   0.443   0.460
              0.035   0.036   0.020   0.012   0.023
  27  3.893   0.374   0.589   0.281   0.506   0.509   0.597   0.428   0.419
              0.044   0.042   0.038   0.022   0.044
  30  3.379  -0.157   0.882   0.105   0.214   0.171   0.746   0.635   0.681
              0.009   0.012   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.123   0.234   0.132   0.725   0.614   0.724
              0.007   0.014   0.032   0.025   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.035   0.033
  36  1.242   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.041
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.178   0.754   0.338   0.023   0.024   0.039
  41  1.238   0.848   0.287   0.025   0.041   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.232   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.032
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.728   0.349   0.032   0.031   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.624   0.327   0.734   0.748   0.824   0.378   0.452   0.419   0.616
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.387   1.359   1.657   0.964   0.046   0.037   0.127
              0.084   0.033   0.030   0.049   0.061
  28  6.072   1.250   0.372   1.071   1.420   1.557   0.094   0.049   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.986   1.370   1.700   0.113   0.037   0.003
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   58.  Mean atomic displacement =    0.0078

                     ====================================
                        Begin CG opt. move =    141
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72674574   10.26868144    8.97190221   1       1  C
    0.61733841    8.87746977    9.08804832   1       2  C
   -0.41878966   11.09706009    8.87933464   1       3  C
   -0.65635758    8.26321450    9.15892554   1       4  C
   -1.70475929   10.48033422    8.78894257   1       5  C
   -1.80709309    9.07482915    8.99005123   1       6  C
   -2.86574389   11.22740441    8.47761382   3       7  N
   -4.09036534   10.95685020    9.11898635   1       8  C
   -3.40389766    8.27827828    8.90393591   4       9  S
   -4.44281691    9.61765215    9.44040991   1      10  C
   -5.00949215   11.98926562    9.42510634   1      11  C
   -6.24922555   11.69285400   10.02517563   1      12  C
   -5.66431779    9.33287072   10.08055026   1      13  C
   -6.58035247   10.36755344   10.35817332   1      14  C
   -2.81282332   12.33709777    7.53436684   1      15  C
   -0.76561676    6.78839497    9.38202570   1      16  C
   -0.18986032    5.86519580    8.48019003   1      17  C
   -1.42030104    6.27574027   10.53151811   1      18  C
   -0.26432558    4.47718084    8.70480869   1      19  C
   -1.48833489    4.89785386   10.77138083   1      20  C
   -0.91674179    3.97544080    9.85513191   1      21  C
   -0.23260052   12.57485337    8.96417072   1      22  C
   -0.94668466   13.34381838    9.91475425   1      23  C
    0.72152431   13.24588852    8.15872274   1      24  C
   -0.71694368   14.72320908   10.06748196   1      25  C
    0.95555704   14.62137362    8.29714692   1      26  C
    0.24441062   15.38192393    9.26197503   1      27  C
    0.64551211   17.10753268    9.35724501   4      28  S
   -1.08065208    2.25517110   10.26005935   4      29  S
   -0.42165274   17.70873870   10.69583538   1      30  C
   -0.35535581    1.42908419    8.81717567   1      31  C
    1.71966864   10.75073633    9.03007922   2      32  H
    1.52207122    8.25339596    9.19755838   2      33  H
   -4.75465457   13.03581229    9.18360327   2      34  H
   -6.95599762   12.51287429   10.24240021   2      35  H
   -5.90730362    8.28301229   10.32718904   2      36  H
   -7.55148731   10.13189925   10.82724885   2      37  H
   -1.94017745   12.19873827    6.86135138   2      38  H
   -2.70954996   13.34157863    8.01011084   2      39  H
   -3.74251144   12.32271873    6.92102579   2      40  H
    0.30894862    6.24008449    7.56744876   2      41  H
   -1.87801256    6.97848742   11.25049973   2      42  H
    0.18593788    3.79174063    7.96712040   2      43  H
   -1.99393495    4.52317929   11.68019394   2      44  H
   -1.68760866   12.84412697   10.56688189   2      45  H
    1.27958537   12.67650698    7.39320153   2      46  H
   -1.28856699   15.27647488   10.83208137   2      47  H
    1.69845132   15.11952241    7.64725418   2      48  H
   -1.49942328   17.58805346   10.45190727   2      49  H
   -0.18919928   17.21225563   11.66288769   2      50  H
   -0.19955249   18.79292295   10.79009675   2      51  H
    0.72253483    1.67263751    8.69864340   2      52  H
   -0.90663289    1.67541096    7.88388520   2      53  H
   -0.45258791    0.34037865    9.01141134   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   142
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     152:  160   48:   63   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      53:  158    1:   36   52:  180
           5       1:   52    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54645

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2007    -5649.2022    -5649.2022  0.00145 -3.1321
   scf:    2    -5649.2010    -5649.2005    -5649.2005  0.00132 -3.1306
   scf:    3    -5649.2007    -5649.2010    -5649.2010  0.00071 -3.1309
   scf:    4    -5649.2006    -5649.2006    -5649.2006  0.00020 -3.1301
   scf:    5    -5649.2006    -5649.2006    -5649.2006  0.00010 -3.1315

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009519
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2006

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.003983    0.017589    0.017306
----------------------------------------
   Max    0.032151
   Res    0.010140    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.032151    constrained

Stress-tensor-Voigt (kbar):       -0.00       -0.00        0.00        0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.1112
Target enthalpy (eV/cell)    -5649.2006
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.419   0.746   0.169   0.530   0.196   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.368   0.757   0.221   0.565   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.709   0.454   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.430   0.549   0.471   0.687   0.494   0.465   0.249   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.518   0.493   0.559   0.736   0.590   0.409   0.244   0.358
              0.064   0.038   0.015   0.056   0.069
   6  3.942   0.395   0.580   0.380   0.705   0.266   0.557   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.509   0.496   0.494   0.696   0.624   0.489   0.256   0.307
              0.066   0.042   0.034   0.044   0.057
  10  3.905   0.371   0.588   0.316   0.603   0.397   0.576   0.347   0.526
              0.048   0.041   0.026   0.025   0.042
  11  3.806   0.303   0.603   0.134   0.691   0.508   0.726   0.269   0.453
              0.031   0.017   0.014   0.020   0.036
  12  3.772   0.281   0.614   0.269   0.676   0.369   0.635   0.259   0.540
              0.046   0.024   0.017   0.015   0.027
  13  3.806   0.300   0.603   0.128   0.689   0.547   0.740   0.256   0.417
              0.027   0.015   0.017   0.024   0.043
  14  3.776   0.276   0.616   0.471   0.628   0.222   0.481   0.303   0.653
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.074   0.822   0.375   0.282   0.095   0.512   0.573   0.788
              0.017   0.028   0.034   0.032   0.046
  16  3.943   0.408   0.562   0.454   0.489   0.601   0.479   0.446   0.327
              0.031   0.049   0.040   0.023   0.032
  17  3.800   0.302   0.608   0.444   0.269   0.608   0.512   0.611   0.317
              0.036   0.036   0.024   0.011   0.023
  18  3.785   0.298   0.612   0.325   0.363   0.588   0.597   0.543   0.328
              0.033   0.043   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.360   0.395   0.638   0.572   0.521   0.310
              0.030   0.042   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.472   0.288   0.610   0.490   0.599   0.326
              0.033   0.037   0.023   0.011   0.020
  21  3.891   0.373   0.590   0.270   0.437   0.581   0.609   0.495   0.346
              0.045   0.047   0.044   0.023   0.031
  22  3.938   0.406   0.569   0.453   0.506   0.552   0.479   0.414   0.378
              0.036   0.046   0.035   0.024   0.040
  23  3.787   0.303   0.615   0.411   0.426   0.415   0.530   0.473   0.479
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.604   0.382   0.399   0.519   0.552   0.497   0.406
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.296   0.603   0.425   0.433   0.539   0.522   0.481   0.398
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.441   0.481   0.448   0.510   0.442   0.461
              0.035   0.035   0.020   0.012   0.023
  27  3.893   0.374   0.590   0.281   0.507   0.508   0.597   0.427   0.420
              0.044   0.042   0.038   0.022   0.044
  30  3.379  -0.157   0.882   0.105   0.215   0.171   0.746   0.634   0.682
              0.009   0.012   0.038   0.016   0.028
  31  3.380  -0.158   0.882   0.122   0.234   0.132   0.725   0.614   0.724
              0.007   0.014   0.033   0.025   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.041
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.178   0.754   0.338   0.023   0.024   0.039
  41  1.238   0.848   0.287   0.025   0.041   0.037
  42  1.239   0.838   0.296   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.232   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.032
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.728   0.349   0.032   0.031   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.625   0.328   0.734   0.749   0.824   0.379   0.451   0.419   0.616
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.387   1.359   1.657   0.964   0.046   0.037   0.127
              0.084   0.033   0.030   0.049   0.061
  28  6.073   1.250   0.372   1.071   1.419   1.558   0.094   0.049   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.986   1.371   1.699   0.113   0.037   0.003
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    142
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72674769   10.26868589    8.97189901   1       1  C
    0.61734158    8.87747750    9.08805159   1       2  C
   -0.41879606   11.09706364    8.87932920   1       3  C
   -0.65634814    8.26321302    9.15893053   1       4  C
   -1.70476344   10.48033335    8.78894301   1       5  C
   -1.80709183    9.07482586    8.99005687   1       6  C
   -2.86574775   11.22739822    8.47760242   3       7  N
   -4.09036909   10.95684506    9.11897254   1       8  C
   -3.40388457    8.27826690    8.90394889   4       9  S
   -4.44281809    9.61764332    9.44040684   1      10  C
   -5.00950544   11.98925950    9.42508851   1      11  C
   -6.24924314   11.69284168   10.02514294   1      12  C
   -5.66432533    9.33285879   10.08053306   1      13  C
   -6.58036695   10.36754040   10.35814268   1      14  C
   -2.81282034   12.33709748    7.53437100   1      15  C
   -0.76560861    6.78839122    9.38202899   1      16  C
   -0.18988801    5.86519274    8.48017778   1      17  C
   -1.42026871    6.27574209   10.53153438   1      18  C
   -0.26433740    4.47717529    8.70479735   1      19  C
   -1.48829995    4.89785293   10.77140417   1      20  C
   -0.91672376    3.97544104    9.85514162   1      21  C
   -0.23260629   12.57485578    8.96417216   1      22  C
   -0.94666733   13.34381742    9.91477820   1      23  C
    0.72151143   13.24589722    8.15871464   1      24  C
   -0.71691916   14.72320379   10.06751139   1      25  C
    0.95554974   14.62137730    8.29714622   1      26  C
    0.24442425   15.38192318    9.26199219   1      27  C
    0.64552429   17.10753188    9.35725600   4      28  S
   -1.08063845    2.25517447   10.26007532   4      29  S
   -0.42165202   17.70873656   10.69583429   1      30  C
   -0.35536568    1.42908441    8.81718302   1      31  C
    1.71966015   10.75074825    9.03006206   2      32  H
    1.52207058    8.25339675    9.19756546   2      33  H
   -4.75466494   13.03580324    9.18359960   2      34  H
   -6.95602139   12.51285931   10.24235172   2      35  H
   -5.90729920    8.28300250   10.32717706   2      36  H
   -7.55149886   10.13188811   10.82721502   2      37  H
   -1.94018563   12.19873584    6.86134839   2      38  H
   -2.70953461   13.34157385    8.01012348   2      39  H
   -3.74251710   12.32274263    6.92103897   2      40  H
    0.30890235    6.24008173    7.56742187   2      41  H
   -1.87796018    6.97850085   11.25052815   2      42  H
    0.18590861    3.79173045    7.96710719   2      43  H
   -1.99388749    4.52318099   11.68022931   2      44  H
   -1.68759114   12.84412779   10.56690135   2      45  H
    1.27954861   12.67651524    7.39317458   2      46  H
   -1.28853055   15.27646879   10.83212297   2      47  H
    1.69843454   15.11953049    7.64724491   2      48  H
   -1.49942238   17.58803113   10.45190766   2      49  H
   -0.18919186   17.21228189   11.66290007   2      50  H
   -0.19957401   18.79292483   10.79007695   2      51  H
    0.72252953    1.67261637    8.69863858   2      52  H
   -0.90665044    1.67541446    7.88389668   2      53  H
   -0.45260875    0.34037961    9.01141551   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   143
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     152:  160   48:   63   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      53:  158    1:   36   52:  180
           5       1:   52    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54645

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2006    -5649.2006    -5649.2006  0.00015 -3.1295
   scf:    2    -5649.2006    -5649.2006    -5649.2006  0.00050 -3.1361
   scf:    3    -5649.2006    -5649.2006    -5649.2006  0.00002 -3.1311

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00002368
SCF cycle converged after    3 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2006

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.003982    0.017629    0.017217
----------------------------------------
   Max    0.032631
   Res    0.010172    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.032631    constrained

Stress-tensor-Voigt (kbar):       -0.00       -0.00        0.00        0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.1087
Target enthalpy (eV/cell)    -5649.2006
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.419   0.746   0.169   0.530   0.196   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.368   0.757   0.221   0.565   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.709   0.454   0.477   0.247   0.492
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.430   0.549   0.471   0.687   0.494   0.465   0.249   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.518   0.493   0.559   0.736   0.590   0.409   0.244   0.358
              0.064   0.038   0.015   0.056   0.069
   6  3.942   0.395   0.580   0.380   0.705   0.266   0.557   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.113   0.509   0.496   0.494   0.696   0.624   0.489   0.256   0.307
              0.066   0.042   0.034   0.044   0.057
  10  3.905   0.371   0.589   0.316   0.603   0.397   0.576   0.347   0.526
              0.048   0.041   0.026   0.025   0.042
  11  3.806   0.303   0.603   0.134   0.691   0.508   0.726   0.269   0.453
              0.031   0.017   0.014   0.020   0.036
  12  3.772   0.281   0.614   0.269   0.676   0.369   0.635   0.259   0.540
              0.046   0.024   0.017   0.015   0.027
  13  3.806   0.300   0.603   0.128   0.689   0.547   0.740   0.256   0.417
              0.027   0.015   0.017   0.024   0.043
  14  3.776   0.276   0.616   0.471   0.628   0.222   0.481   0.303   0.653
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.074   0.822   0.375   0.282   0.095   0.512   0.573   0.788
              0.017   0.028   0.034   0.032   0.046
  16  3.943   0.408   0.562   0.454   0.489   0.601   0.479   0.446   0.327
              0.031   0.049   0.040   0.023   0.032
  17  3.800   0.302   0.608   0.444   0.269   0.608   0.512   0.611   0.317
              0.036   0.036   0.024   0.011   0.023
  18  3.786   0.298   0.612   0.325   0.363   0.588   0.597   0.543   0.328
              0.033   0.043   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.360   0.395   0.638   0.572   0.521   0.310
              0.030   0.042   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.472   0.288   0.610   0.490   0.599   0.326
              0.033   0.037   0.023   0.011   0.020
  21  3.891   0.373   0.590   0.270   0.437   0.581   0.609   0.495   0.346
              0.045   0.047   0.044   0.023   0.031
  22  3.938   0.406   0.569   0.453   0.506   0.552   0.479   0.414   0.378
              0.036   0.046   0.035   0.024   0.040
  23  3.787   0.303   0.615   0.411   0.426   0.415   0.530   0.473   0.479
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.604   0.382   0.399   0.519   0.552   0.497   0.406
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.296   0.603   0.425   0.433   0.539   0.522   0.481   0.398
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.441   0.481   0.448   0.510   0.442   0.461
              0.035   0.035   0.020   0.012   0.023
  27  3.893   0.374   0.590   0.281   0.507   0.508   0.597   0.427   0.420
              0.044   0.042   0.038   0.022   0.044
  30  3.379  -0.157   0.882   0.105   0.215   0.171   0.746   0.634   0.682
              0.009   0.012   0.038   0.016   0.028
  31  3.380  -0.158   0.882   0.122   0.234   0.132   0.725   0.614   0.724
              0.007   0.014   0.033   0.025   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.041
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.178   0.754   0.338   0.023   0.024   0.039
  41  1.238   0.848   0.287   0.025   0.041   0.037
  42  1.238   0.838   0.296   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.232   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.032
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.728   0.349   0.032   0.031   0.035
  53  1.176   0.729   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.625   0.328   0.734   0.749   0.824   0.379   0.451   0.419   0.616
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.387   1.359   1.656   0.964   0.046   0.037   0.127
              0.084   0.033   0.030   0.049   0.061
  28  6.072   1.250   0.372   1.071   1.419   1.558   0.094   0.049   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.986   1.371   1.699   0.113   0.037   0.003
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   59.  Mean atomic displacement =    0.0078

                     ====================================
                        Begin CG opt. move =    143
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72766050   10.26771929    8.97257639   1       1  C
    0.61708007    8.87610113    9.08765250   1       2  C
   -0.41910305   11.09763610    8.87975338   1       3  C
   -0.65678974    8.26332809    9.15819405   1       4  C
   -1.70505047   10.47971171    8.78952060   1       5  C
   -1.80782746    9.07378106    8.99020279   1       6  C
   -2.86525515   11.22855358    8.47837371   3       7  N
   -4.09011400   10.95833132    9.12045801   1       8  C
   -3.40396020    8.28047424    8.90175367   4       9  S
   -4.44169381    9.61911024    9.44158760   1      10  C
   -5.00811329   11.99064262    9.42801300   1      11  C
   -6.24690815   11.69454121   10.02978790   1      12  C
   -5.66374370    9.33414353   10.08197486   1      13  C
   -6.57868210   10.36896692   10.36320524   1      14  C
   -2.81345714   12.33707422    7.53303369   1      15  C
   -0.76669277    6.78829940    9.38113324   1      16  C
   -0.18700367    5.86674879    8.48296798   1      17  C
   -1.42528285    6.27594559   10.52910661   1      18  C
   -0.26291576    4.47798000    8.70579637   1      19  C
   -1.49392868    4.89735446   10.76741858   1      20  C
   -0.91846375    3.97542114    9.85290089   1      21  C
   -0.23129330   12.57425842    8.96419853   1      22  C
   -0.94937271   13.34468481    9.91201504   1      23  C
    0.72412477   13.24601920    8.15919305   1      24  C
   -0.72033117   14.72323835   10.06291694   1      25  C
    0.95604120   14.62073439    8.29793899   1      26  C
    0.24205108   15.38162908    9.25956427   1      27  C
    0.64356710   17.10830803    9.35530619   4      28  S
   -1.08290229    2.25456262   10.25772973   4      29  S
   -0.42131638   17.70877364   10.69535460   1      30  C
   -0.35393832    1.42947234    8.81665796   1      31  C
    1.72052722   10.74807855    9.03143624   2      32  H
    1.52203704    8.25312886    9.19683045   2      33  H
   -4.75286032   13.03712516    9.18479923   2      34  H
   -6.95326060   12.51554097   10.24877466   2      35  H
   -5.90789267    8.28456474   10.32903308   2      36  H
   -7.54967499   10.13376709   10.83308632   2      37  H
   -1.93979003   12.19908081    6.86229263   2      38  H
   -2.71188525   13.34233945    8.00806160   2      39  H
   -3.74111375   12.32002790    6.91932413   2      40  H
    0.31622279    6.24073439    7.57131593   2      41  H
   -1.88543293    6.97702942   11.24706106   2      42  H
    0.19060847    3.79322504    7.96887217   2      43  H
   -2.00140642    4.52259008   11.67563524   2      44  H
   -1.68997969   12.84383360   10.56420434   2      45  H
    1.28570765   12.67498141    7.39661968   2      46  H
   -1.29358506   15.27760625   10.82631577   2      47  H
    1.70139156   15.11892742    7.64890699   2      48  H
   -1.49958588   17.59152376   10.45215508   2      49  H
   -0.19060798   17.20889956   11.66133457   2      50  H
   -0.19651646   18.79210313   10.79292400   2      51  H
    0.72396082    1.67476513    8.69918753   2      52  H
   -0.90412038    1.67460985    7.88200998   2      53  H
   -0.44991192    0.33978525    9.01129658   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   144
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     152:  160   48:   63   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      53:  158    1:   36   52:  180
           5       1:   52    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54634

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2011    -5649.1943    -5649.1943  0.00201 -3.1353
   scf:    2    -5649.2029    -5649.2001    -5649.2001  0.00457 -3.1279
   scf:    3    -5649.2009    -5649.1971    -5649.1971  0.00126 -3.1326
   scf:    4    -5649.2008    -5649.2004    -5649.2004  0.00042 -3.1357
   scf:    5    -5649.2008    -5649.2006    -5649.2006  0.00021 -3.1353
   scf:    6    -5649.2008    -5649.2007    -5649.2007  0.00008 -3.1350

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008131
SCF cycle converged after    6 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2008

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.006825    0.019253    0.024490
----------------------------------------
   Max    0.064545
   Res    0.020692    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.064545    constrained

Stress-tensor-Voigt (kbar):       -0.00       -0.00        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.1489
Target enthalpy (eV/cell)    -5649.2008
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.295   0.609   0.419   0.747   0.169   0.529   0.196   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.368   0.757   0.220   0.565   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.455   0.709   0.454   0.477   0.247   0.491
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.430   0.549   0.471   0.687   0.494   0.465   0.250   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.518   0.493   0.559   0.736   0.589   0.409   0.244   0.358
              0.064   0.038   0.015   0.056   0.069
   6  3.942   0.394   0.580   0.380   0.704   0.265   0.558   0.269   0.611
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.509   0.497   0.494   0.695   0.624   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.057
  10  3.906   0.371   0.588   0.316   0.603   0.397   0.576   0.348   0.526
              0.048   0.041   0.026   0.025   0.042
  11  3.806   0.303   0.602   0.135   0.690   0.508   0.726   0.270   0.453
              0.031   0.017   0.014   0.020   0.036
  12  3.772   0.281   0.614   0.269   0.675   0.370   0.635   0.260   0.539
              0.046   0.024   0.017   0.015   0.027
  13  3.806   0.300   0.603   0.128   0.689   0.547   0.739   0.256   0.417
              0.027   0.015   0.017   0.024   0.043
  14  3.776   0.276   0.616   0.471   0.627   0.222   0.481   0.304   0.652
              0.034   0.031   0.008   0.012   0.041
  15  3.529  -0.076   0.822   0.374   0.283   0.094   0.513   0.572   0.790
              0.017   0.028   0.034   0.032   0.046
  16  3.943   0.408   0.562   0.454   0.490   0.600   0.479   0.445   0.328
              0.031   0.049   0.040   0.023   0.032
  17  3.800   0.302   0.607   0.445   0.271   0.605   0.512   0.609   0.319
              0.036   0.036   0.024   0.011   0.023
  18  3.785   0.297   0.612   0.326   0.364   0.586   0.597   0.542   0.329
              0.033   0.043   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.361   0.396   0.636   0.571   0.520   0.311
              0.030   0.042   0.023   0.012   0.016
  20  3.811   0.302   0.601   0.472   0.289   0.609   0.490   0.597   0.327
              0.033   0.037   0.023   0.011   0.020
  21  3.891   0.373   0.590   0.270   0.438   0.580   0.609   0.494   0.347
              0.045   0.047   0.044   0.023   0.031
  22  3.938   0.406   0.569   0.453   0.507   0.552   0.479   0.412   0.378
              0.036   0.046   0.035   0.024   0.040
  23  3.787   0.303   0.615   0.410   0.427   0.415   0.531   0.473   0.479
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.382   0.402   0.517   0.553   0.495   0.407
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.296   0.603   0.424   0.434   0.538   0.523   0.480   0.399
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.441   0.482   0.446   0.510   0.441   0.463
              0.035   0.036   0.020   0.012   0.023
  27  3.893   0.374   0.589   0.281   0.508   0.507   0.597   0.426   0.421
              0.044   0.042   0.038   0.022   0.044
  30  3.379  -0.157   0.882   0.104   0.215   0.170   0.746   0.634   0.682
              0.009   0.012   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.123   0.234   0.133   0.724   0.614   0.723
              0.008   0.014   0.033   0.025   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.241   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.041
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.178   0.753   0.338   0.023   0.024   0.039
  41  1.237   0.848   0.287   0.025   0.040   0.037
  42  1.239   0.838   0.296   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.281   0.025   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.027   0.036   0.040
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.728   0.349   0.032   0.031   0.035
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.625   0.329   0.733   0.750   0.824   0.380   0.450   0.419   0.615
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.237   0.388   1.360   1.655   0.964   0.046   0.038   0.127
              0.084   0.033   0.030   0.050   0.062
  28  6.073   1.250   0.372   1.071   1.419   1.559   0.094   0.049   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.986   1.372   1.698   0.113   0.037   0.003
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    144
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72729999   10.26810104    8.97230887   1       1  C
    0.61718335    8.87664472    9.08781012   1       2  C
   -0.41898180   11.09741001    8.87958585   1       3  C
   -0.65661533    8.26328264    9.15848492   1       4  C
   -1.70493711   10.47995722    8.78929249   1       5  C
   -1.80753693    9.07419369    8.99014516   1       6  C
   -2.86544970   11.22809728    8.47806909   3       7  N
   -4.09021475   10.95774433    9.11987133   1       8  C
   -3.40393033    8.27960247    8.90262065   4       9  S
   -4.44213783    9.61853089    9.44112127   1      10  C
   -5.00866311   11.99009637    9.42685800   1      11  C
   -6.24783033   11.69386999   10.02795341   1      12  C
   -5.66397341    9.33363614   10.08140543   1      13  C
   -6.57934752   10.36840353   10.36120583   1      14  C
   -2.81320564   12.33708340    7.53356184   1      15  C
   -0.76626459    6.78833567    9.38148701   1      16  C
   -0.18814282    5.86613424    8.48186602   1      17  C
   -1.42330256    6.27586522   10.53006543   1      18  C
   -0.26347722    4.47766219    8.70540181   1      19  C
   -1.49170566    4.89755133   10.76899266   1      20  C
   -0.91777655    3.97542900    9.85378584   1      21  C
   -0.23181185   12.57449434    8.96418812   1      22  C
   -0.94830424   13.34434224    9.91310632   1      23  C
    0.72309265   13.24597102    8.15900411   1      24  C
   -0.71898362   14.72322470   10.06473148   1      25  C
    0.95584710   14.62098830    8.29762589   1      26  C
    0.24298834   15.38174523    9.26052316   1      27  C
    0.64434008   17.10800149    9.35607625   4      28  S
   -1.08200820    2.25480427   10.25865610   4      29  S
   -0.42144894   17.70875900   10.69554405   1      30  C
   -0.35450204    1.42931913    8.81686533   1      31  C
    1.72018478   10.74913293    9.03089352   2      32  H
    1.52205029    8.25323466    9.19712073   2      33  H
   -4.75357304   13.03660308    9.18432545   2      34  H
   -6.95435095   12.51448187   10.24623797   2      35  H
   -5.90765828    8.28394775   10.32830006   2      36  H
   -7.55039531   10.13302500   10.83076750   2      37  H
   -1.93994627   12.19894457    6.86191971   2      38  H
   -2.71095688   13.34203708    8.00887592   2      39  H
   -3.74166799   12.32110006    6.92000140   2      40  H
    0.31333164    6.24047662    7.56977801   2      41  H
   -1.88248163    6.97761055   11.24843035   2      42  H
    0.18875230    3.79263476    7.96817511   2      43  H
   -1.99843688    4.52282346   11.67744963   2      44  H
   -1.68903635   12.84394979   10.56526951   2      45  H
    1.28327519   12.67558718    7.39525907   2      46  H
   -1.29158882   15.27715702   10.82860928   2      47  H
    1.70022371   15.11916560    7.64825057   2      48  H
   -1.49952131   17.59014437   10.45205736   2      49  H
   -0.19004870   17.21023538   11.66195285   2      50  H
   -0.19772401   18.79242765   10.79179958   2      51  H
    0.72339555    1.67391649    8.69897073   2      52  H
   -0.90511961    1.67492762    7.88275512   2      53  H
   -0.45097701    0.34001998    9.01134355   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   145
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   63   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   64:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     152:  160   48:   63   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   64:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      53:  158    1:   36   52:  180
           5       1:   52    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54649

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2009    -5649.2032    -5649.2032  0.00081 -3.1339
   scf:    2    -5649.2012    -5649.2008    -5649.2008  0.00173 -3.1327
   scf:    3    -5649.2009    -5649.2022    -5649.2022  0.00053 -3.1335
   scf:    4    -5649.2009    -5649.2010    -5649.2010  0.00015 -3.1337
   scf:    5    -5649.2009    -5649.2009    -5649.2009  0.00004 -3.1334

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00003948
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2009

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.007159    0.013983    0.025067
----------------------------------------
   Max    0.031855
   Res    0.011784    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.031855    constrained

Stress-tensor-Voigt (kbar):       -0.00       -0.00        0.00        0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.1264
Target enthalpy (eV/cell)    -5649.2009
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.295   0.609   0.419   0.747   0.169   0.529   0.196   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.368   0.757   0.221   0.565   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.709   0.454   0.477   0.247   0.491
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.430   0.549   0.471   0.687   0.494   0.465   0.249   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.518   0.493   0.559   0.736   0.590   0.409   0.244   0.358
              0.064   0.038   0.015   0.056   0.069
   6  3.942   0.395   0.580   0.380   0.704   0.265   0.557   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.509   0.497   0.494   0.695   0.624   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.057
  10  3.906   0.371   0.589   0.316   0.603   0.397   0.576   0.348   0.526
              0.048   0.041   0.026   0.025   0.042
  11  3.806   0.303   0.603   0.135   0.690   0.508   0.726   0.269   0.453
              0.031   0.017   0.014   0.020   0.036
  12  3.772   0.281   0.614   0.269   0.675   0.369   0.635   0.260   0.540
              0.046   0.024   0.017   0.015   0.027
  13  3.806   0.300   0.603   0.128   0.689   0.547   0.739   0.256   0.417
              0.027   0.015   0.017   0.024   0.043
  14  3.776   0.276   0.616   0.471   0.627   0.222   0.481   0.303   0.652
              0.034   0.031   0.008   0.012   0.041
  15  3.529  -0.075   0.822   0.375   0.282   0.094   0.513   0.573   0.789
              0.017   0.028   0.034   0.032   0.046
  16  3.943   0.408   0.562   0.454   0.490   0.601   0.479   0.445   0.328
              0.031   0.049   0.040   0.023   0.032
  17  3.800   0.302   0.607   0.445   0.270   0.606   0.512   0.610   0.318
              0.036   0.036   0.024   0.011   0.023
  18  3.785   0.298   0.612   0.325   0.364   0.587   0.597   0.542   0.328
              0.033   0.043   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.361   0.396   0.637   0.572   0.520   0.310
              0.030   0.042   0.023   0.013   0.016
  20  3.811   0.302   0.601   0.472   0.289   0.609   0.490   0.598   0.327
              0.033   0.037   0.023   0.011   0.020
  21  3.891   0.373   0.590   0.270   0.438   0.580   0.609   0.494   0.346
              0.045   0.047   0.044   0.023   0.031
  22  3.938   0.406   0.569   0.453   0.507   0.552   0.479   0.413   0.378
              0.036   0.046   0.035   0.024   0.040
  23  3.787   0.303   0.615   0.411   0.426   0.415   0.531   0.473   0.479
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.604   0.382   0.401   0.518   0.553   0.496   0.407
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.296   0.603   0.424   0.434   0.538   0.522   0.480   0.399
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.441   0.481   0.447   0.510   0.441   0.462
              0.035   0.036   0.020   0.012   0.023
  27  3.893   0.374   0.589   0.281   0.508   0.508   0.597   0.427   0.420
              0.044   0.042   0.038   0.022   0.044
  30  3.379  -0.157   0.882   0.105   0.215   0.171   0.746   0.634   0.682
              0.009   0.012   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.123   0.234   0.133   0.725   0.614   0.723
              0.007   0.014   0.033   0.025   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.041
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.178   0.753   0.338   0.023   0.024   0.039
  41  1.238   0.848   0.287   0.025   0.041   0.037
  42  1.239   0.838   0.296   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.827   0.299   0.028   0.036   0.040
  46  1.232   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.728   0.349   0.032   0.031   0.035
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.625   0.329   0.733   0.750   0.824   0.379   0.450   0.419   0.615
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.388   1.360   1.655   0.964   0.046   0.038   0.127
              0.084   0.033   0.030   0.049   0.061
  28  6.073   1.250   0.372   1.071   1.419   1.559   0.094   0.049   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.986   1.371   1.699   0.113   0.037   0.003
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   60.  Mean atomic displacement =    0.0047

                     ====================================
                        Begin CG opt. move =    145
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72713094   10.26744502    8.97268215   1       1  C
    0.61721797    8.87656861    9.08755847   1       2  C
   -0.41878886   11.09698107    8.87978346   1       3  C
   -0.65659369    8.26264279    9.15819993   1       4  C
   -1.70520389   10.47975801    8.78982629   1       5  C
   -1.80791568    9.07384803    8.99052162   1       6  C
   -2.86547380   11.22870598    8.47820889   3       7  N
   -4.08967731   10.95882944    9.12039354   1       8  C
   -3.40367744    8.28073789    8.90116054   4       9  S
   -4.44157979    9.61942805    9.44227568   1      10  C
   -5.00811286   11.99151768    9.42869534   1      11  C
   -6.24694347   11.69497515   10.03094376   1      12  C
   -5.66366133    9.33424203   10.08195197   1      13  C
   -6.57832306   10.36928478   10.36423898   1      14  C
   -2.81315772   12.33697467    7.53320699   1      15  C
   -0.76720443    6.78878468    9.38153857   1      16  C
   -0.18647580    5.86669764    8.48298041   1      17  C
   -1.42628474    6.27544975   10.52818759   1      18  C
   -0.26238529    4.47825396    8.70529874   1      19  C
   -1.49530851    4.89730315   10.76658257   1      20  C
   -0.91874351    3.97523343    9.85248928   1      21  C
   -0.23111011   12.57481228    8.96425460   1      22  C
   -0.94971828   13.34411560    9.91142198   1      23  C
    0.72461500   13.24545478    8.15928782   1      24  C
   -0.72135235   14.72363999   10.06246752   1      25  C
    0.95664863   14.62129048    8.29772712   1      26  C
    0.24163287   15.38195499    9.25911680   1      27  C
    0.64308019   17.10837598    9.35461852   4      28  S
   -1.08350011    2.25460869   10.25724116   4      29  S
   -0.42117144   17.70860766   10.69521361   1      30  C
   -0.35361462    1.42933073    8.81663209   1      31  C
    1.72081834   10.74734811    9.03123563   2      32  H
    1.52207293    8.25277166    9.19684898   2      33  H
   -4.75245624   13.03723034    9.18543993   2      34  H
   -6.95275424   12.51602446   10.24975498   2      35  H
   -5.90789137    8.28495547   10.32938475   2      36  H
   -7.54914386   10.13426287   10.83469201   2      37  H
   -1.93984911   12.19912798    6.86252255   2      38  H
   -2.71245168   13.34245369    8.00747334   2      39  H
   -3.74112697   12.31979936    6.91871446   2      40  H
    0.31780183    6.24094971    7.57245580   2      41  H
   -1.88699677    6.97715673   11.24685603   2      42  H
    0.19170270    3.79365586    7.96929678   2      43  H
   -2.00316545    4.52233048   11.67472574   2      44  H
   -1.69033710   12.84387310   10.56359205   2      45  H
    1.28716305   12.67474175    7.39727939   2      46  H
   -1.29442031   15.27782485   10.82503415   2      47  H
    1.70184130   15.11886422    7.64974349   2      48  H
   -1.49965620   17.59236267   10.45228060   2      49  H
   -0.19100609   17.20844991   11.66105106   2      50  H
   -0.19590435   18.79169752   10.79347944   2      51  H
    0.72443436    1.67475792    8.69928907   2      52  H
   -0.90355020    1.67426614    7.88163314   2      53  H
   -0.44943772    0.33987680    9.01138435   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   146
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      53:  158    1:   36   52:  180
           5       1:   52    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54630

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2013    -5649.1956    -5649.1956  0.00136 -3.1372
   scf:    2    -5649.2016    -5649.2011    -5649.2011  0.00155 -3.1404
   scf:    3    -5649.2013    -5649.1989    -5649.1989  0.00056 -3.1390
   scf:    4    -5649.2012    -5649.2010    -5649.2010  0.00018 -3.1392
   scf:    5    -5649.2012    -5649.2012    -5649.2012  0.00006 -3.1383

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005829
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2012

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.006234    0.013565    0.025882
----------------------------------------
   Max    0.029117
   Res    0.008881    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.029117    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.00        0.00        0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.1768
Target enthalpy (eV/cell)    -5649.2012
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.295   0.609   0.420   0.746   0.168   0.529   0.196   0.704
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.368   0.757   0.221   0.566   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.547   0.455   0.709   0.455   0.477   0.247   0.491
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.430   0.549   0.471   0.688   0.494   0.465   0.249   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.518   0.492   0.559   0.736   0.589   0.409   0.244   0.358
              0.064   0.038   0.015   0.056   0.069
   6  3.942   0.395   0.580   0.380   0.704   0.265   0.558   0.269   0.611
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.510   0.496   0.494   0.695   0.624   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.057
  10  3.906   0.371   0.588   0.316   0.603   0.397   0.575   0.348   0.526
              0.048   0.041   0.026   0.025   0.042
  11  3.806   0.303   0.603   0.135   0.690   0.508   0.726   0.269   0.453
              0.031   0.017   0.014   0.020   0.036
  12  3.772   0.281   0.614   0.269   0.675   0.370   0.635   0.260   0.539
              0.046   0.024   0.017   0.015   0.027
  13  3.806   0.300   0.603   0.128   0.688   0.547   0.739   0.257   0.417
              0.027   0.015   0.017   0.024   0.043
  14  3.776   0.276   0.616   0.471   0.627   0.223   0.481   0.304   0.652
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.075   0.822   0.374   0.283   0.095   0.513   0.572   0.789
              0.017   0.028   0.034   0.032   0.046
  16  3.943   0.408   0.562   0.454   0.490   0.600   0.479   0.445   0.328
              0.031   0.049   0.040   0.023   0.032
  17  3.800   0.302   0.607   0.444   0.272   0.604   0.512   0.609   0.319
              0.036   0.036   0.024   0.011   0.023
  18  3.786   0.298   0.612   0.326   0.364   0.586   0.597   0.541   0.329
              0.033   0.043   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.361   0.397   0.636   0.572   0.519   0.311
              0.030   0.042   0.023   0.012   0.016
  20  3.811   0.302   0.601   0.472   0.289   0.609   0.490   0.597   0.327
              0.033   0.037   0.023   0.011   0.020
  21  3.891   0.374   0.590   0.270   0.439   0.580   0.609   0.494   0.347
              0.045   0.047   0.043   0.023   0.031
  22  3.938   0.406   0.569   0.454   0.507   0.552   0.479   0.413   0.379
              0.036   0.046   0.035   0.024   0.040
  23  3.787   0.303   0.615   0.411   0.427   0.415   0.531   0.473   0.479
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.382   0.402   0.517   0.553   0.494   0.408
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.296   0.603   0.424   0.435   0.538   0.523   0.479   0.399
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.441   0.482   0.446   0.510   0.440   0.463
              0.035   0.035   0.020   0.012   0.023
  27  3.893   0.374   0.589   0.281   0.508   0.507   0.597   0.426   0.421
              0.044   0.042   0.038   0.022   0.044
  30  3.380  -0.157   0.882   0.105   0.215   0.170   0.746   0.634   0.682
              0.009   0.012   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.123   0.234   0.133   0.724   0.614   0.723
              0.008   0.014   0.033   0.025   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.034   0.024
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.041
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.178   0.753   0.338   0.023   0.024   0.039
  41  1.238   0.848   0.287   0.025   0.040   0.037
  42  1.238   0.838   0.296   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.281   0.025   0.042   0.037
  45  1.230   0.826   0.299   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.728   0.349   0.032   0.031   0.035
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.625   0.329   0.733   0.750   0.823   0.380   0.451   0.419   0.615
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.237   0.388   1.360   1.655   0.964   0.046   0.038   0.127
              0.084   0.033   0.030   0.050   0.062
  28  6.073   1.250   0.372   1.071   1.418   1.559   0.093   0.049   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.986   1.372   1.698   0.113   0.037   0.003
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    146
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72686046   10.26639539    8.97327939   1       1  C
    0.61727336    8.87644682    9.08715583   1       2  C
   -0.41848016   11.09629476    8.88009962   1       3  C
   -0.65655906    8.26161903    9.15774395   1       4  C
   -1.70563074   10.47943926    8.79068039   1       5  C
   -1.80852169    9.07329497    8.99112396   1       6  C
   -2.86551235   11.22967989    8.47843257   3       7  N
   -4.08881741   10.96056561    9.12122908   1       8  C
   -3.40327283    8.28255455    8.89882436   4       9  S
   -4.44068693    9.62086351    9.44412274   1      10  C
   -5.00723247   11.99379179    9.43163510   1      11  C
   -6.24552449   11.69674341   10.03572832   1      12  C
   -5.66316201    9.33521145   10.08282642   1      13  C
   -6.57668393   10.37069478   10.36909202   1      14  C
   -2.81308106   12.33680070    7.53263923   1      15  C
   -0.76870816    6.78950311    9.38162108   1      16  C
   -0.18380858    5.86759907    8.48476344   1      17  C
   -1.43105622    6.27478501   10.52518303   1      18  C
   -0.26063820    4.47920081    8.70513382   1      19  C
   -1.50107306    4.89690607   10.76272644   1      20  C
   -0.92029065    3.97492051    9.85041479   1      21  C
   -0.22998733   12.57532097    8.96436097   1      22  C
   -0.95198074   13.34375298    9.90872702   1      23  C
    0.72705074   13.24462879    8.15974175   1      24  C
   -0.72514231   14.72430444   10.05884518   1      25  C
    0.95793109   14.62177396    8.29788910   1      26  C
    0.23946410   15.38229062    9.25686662   1      27  C
    0.64106436   17.10897515    9.35228614   4      28  S
   -1.08588716    2.25429577   10.25497725   4      29  S
   -0.42072744   17.70836552   10.69468491   1      30  C
   -0.35219473    1.42934929    8.81625889   1      31  C
    1.72183204   10.74449241    9.03178301   2      32  H
    1.52210915    8.25203087    9.19641417   2      33  H
   -4.75066936   13.03823395    9.18722311   2      34  H
   -6.95019950   12.51849260   10.25538219   2      35  H
   -5.90826430    8.28656782   10.33112025   2      36  H
   -7.54714153   10.13624346   10.84097123   2      37  H
   -1.93969367   12.19942146    6.86348708   2      38  H
   -2.71484335   13.34312026    8.00522920   2      39  H
   -3.74026133   12.31771824    6.91665537   2      40  H
    0.32495414    6.24170664    7.57674027   2      41  H
   -1.89422098    6.97643063   11.24433711   2      42  H
    0.19642335    3.79528962    7.97109145   2      43  H
   -2.01073117    4.52154172   11.67036752   2      44  H
   -1.69241828   12.84375041   10.56090812   2      45  H
    1.29338364   12.67338906    7.40051191   2      46  H
   -1.29895070   15.27889337   10.81931394   2      47  H
    1.70442945   15.11838200    7.65213217   2      48  H
   -1.49987202   17.59591195   10.45263777   2      49  H
   -0.19253792   17.20559316   11.65960820   2      50  H
   -0.19299288   18.79052931   10.79616723   2      51  H
    0.72609646    1.67610421    8.69979841   2      52  H
   -0.90103915    1.67320777    7.87983798   2      53  H
   -0.44697485    0.33964771    9.01144963   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   147
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      54:  158    1:   36   52:  180
           5       1:   53    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54598

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2010    -5649.1911    -5649.1911  0.00199 -3.1457
   scf:    2    -5649.2017    -5649.2005    -5649.2005  0.00234 -3.1459
   scf:    3    -5649.2010    -5649.1970    -5649.1970  0.00088 -3.1461
   scf:    4    -5649.2009    -5649.2004    -5649.2004  0.00031 -3.1483
   scf:    5    -5649.2009    -5649.2008    -5649.2008  0.00010 -3.1465

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009877
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2009

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.005273    0.015551    0.021152
----------------------------------------
   Max    0.078779
   Res    0.025612    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.078779    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.00        0.00        0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2445
Target enthalpy (eV/cell)    -5649.2009
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.421   0.746   0.168   0.529   0.197   0.705
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.368   0.756   0.221   0.566   0.197   0.666
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.455   0.710   0.455   0.476   0.246   0.491
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.430   0.549   0.471   0.688   0.493   0.465   0.249   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.519   0.492   0.559   0.737   0.589   0.409   0.243   0.358
              0.064   0.038   0.015   0.055   0.069
   6  3.942   0.394   0.580   0.379   0.703   0.264   0.558   0.269   0.612
              0.050   0.035   0.007   0.040   0.049
   8  4.112   0.510   0.496   0.494   0.695   0.624   0.488   0.255   0.307
              0.065   0.042   0.034   0.044   0.056
  10  3.906   0.372   0.588   0.317   0.603   0.398   0.574   0.347   0.525
              0.048   0.040   0.026   0.025   0.042
  11  3.805   0.303   0.603   0.135   0.690   0.508   0.726   0.269   0.453
              0.031   0.017   0.014   0.020   0.036
  12  3.772   0.281   0.614   0.268   0.675   0.371   0.636   0.260   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.806   0.300   0.603   0.128   0.688   0.547   0.739   0.257   0.417
              0.028   0.015   0.017   0.023   0.043
  14  3.776   0.277   0.616   0.471   0.627   0.224   0.480   0.304   0.651
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.076   0.822   0.373   0.283   0.095   0.514   0.572   0.789
              0.017   0.028   0.034   0.032   0.046
  16  3.943   0.407   0.562   0.454   0.491   0.600   0.480   0.444   0.329
              0.031   0.049   0.040   0.023   0.032
  17  3.800   0.302   0.607   0.444   0.274   0.602   0.512   0.607   0.322
              0.036   0.036   0.024   0.011   0.023
  18  3.786   0.299   0.612   0.327   0.365   0.585   0.596   0.540   0.330
              0.033   0.043   0.025   0.014   0.018
  19  3.815   0.289   0.606   0.361   0.398   0.634   0.572   0.518   0.313
              0.030   0.042   0.023   0.012   0.016
  20  3.811   0.302   0.600   0.472   0.291   0.608   0.490   0.596   0.328
              0.033   0.037   0.023   0.010   0.020
  21  3.891   0.374   0.590   0.270   0.440   0.579   0.609   0.492   0.347
              0.045   0.047   0.043   0.023   0.031
  22  3.938   0.407   0.569   0.454   0.508   0.551   0.479   0.412   0.379
              0.036   0.046   0.035   0.024   0.040
  23  3.786   0.303   0.615   0.410   0.427   0.414   0.531   0.473   0.480
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.310   0.603   0.382   0.405   0.515   0.552   0.492   0.409
              0.036   0.036   0.019   0.012   0.027
  25  3.822   0.295   0.603   0.423   0.436   0.537   0.523   0.478   0.400
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.302   0.601   0.441   0.484   0.444   0.510   0.439   0.464
              0.035   0.035   0.020   0.012   0.023
  27  3.893   0.374   0.589   0.281   0.509   0.506   0.597   0.425   0.421
              0.044   0.042   0.038   0.022   0.044
  30  3.380  -0.157   0.882   0.105   0.215   0.170   0.746   0.634   0.682
              0.009   0.013   0.038   0.016   0.028
  31  3.380  -0.156   0.882   0.123   0.233   0.134   0.724   0.615   0.722
              0.008   0.013   0.033   0.025   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.239   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.034   0.025
  37  1.239   0.863   0.273   0.021   0.039   0.043
  38  1.178   0.736   0.352   0.024   0.025   0.041
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.178   0.754   0.338   0.023   0.024   0.039
  41  1.238   0.848   0.287   0.025   0.040   0.037
  42  1.238   0.838   0.295   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.281   0.025   0.042   0.037
  45  1.230   0.826   0.300   0.028   0.036   0.040
  46  1.231   0.833   0.296   0.030   0.037   0.035
  47  1.243   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.728   0.349   0.032   0.031   0.035
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.625   0.329   0.733   0.750   0.822   0.380   0.451   0.420   0.615
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.237   0.388   1.361   1.653   0.964   0.045   0.038   0.127
              0.084   0.033   0.030   0.050   0.062
  28  6.073   1.250   0.372   1.072   1.417   1.560   0.093   0.049   0.015
              0.051   0.055   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.986   1.373   1.696   0.113   0.037   0.004
              0.048   0.066   0.050   0.029   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    147
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72708668   10.26727325    8.97277988   1       1  C
    0.61722704    8.87654868    9.08749258   1       2  C
   -0.41873834   11.09686876    8.87983520   1       3  C
   -0.65658802    8.26247525    9.15812531   1       4  C
   -1.70527374   10.47970584    8.78996607   1       5  C
   -1.80801485    9.07375752    8.99062020   1       6  C
   -2.86548010   11.22886536    8.47824550   3       7  N
   -4.08953659   10.95911356    9.12053028   1       8  C
   -3.40361123    8.28103518    8.90077823   4       9  S
   -4.44143368    9.61966296    9.44257795   1      10  C
   -5.00796879   11.99188984    9.42917643   1      11  C
   -6.24671126   11.69526453   10.03172675   1      12  C
   -5.66357962    9.33440067   10.08209507   1      13  C
   -6.57805482   10.36951552   10.36503317   1      14  C
   -2.81314518   12.33694620    7.53311408   1      15  C
   -0.76745051    6.78890225    9.38155208   1      16  C
   -0.18603932    5.86684516    8.48327220   1      17  C
   -1.42706558    6.27534097   10.52769589   1      18  C
   -0.26209938    4.47840891    8.70527175   1      19  C
   -1.49625187    4.89723817   10.76595152   1      20  C
   -0.91899670    3.97518222    9.85214979   1      21  C
   -0.23092637   12.57489553    8.96427201   1      22  C
   -0.95008853   13.34405626    9.91098095   1      23  C
    0.72501360   13.24531961    8.15936210   1      24  C
   -0.72197257   14.72374872   10.06187473   1      25  C
    0.95685851   14.62136960    8.29775363   1      26  C
    0.24127795   15.38200992    9.25874856   1      27  C
    0.64275030   17.10847403    9.35423683   4      28  S
   -1.08389075    2.25455748   10.25687067   4      29  S
   -0.42109878   17.70856803   10.69512709   1      30  C
   -0.35338225    1.42933377    8.81657101   1      31  C
    1.72098423   10.74688078    9.03132521   2      32  H
    1.52207886    8.25265043    9.19677782   2      33  H
   -4.75216382   13.03739458    9.18573175   2      34  H
   -6.95233616   12.51642837   10.25067587   2      35  H
   -5.90795240    8.28521933   10.32966876   2      36  H
   -7.54881618   10.13458699   10.83571960   2      37  H
   -1.93982368   12.19917601    6.86268039   2      38  H
   -2.71284307   13.34256277    8.00710609   2      39  H
   -3.74098531   12.31945878    6.91837750   2      40  H
    0.31897230    6.24107358    7.57315695   2      41  H
   -1.88817900    6.97703791   11.24644381   2      42  H
    0.19247523    3.79392322    7.96959047   2      43  H
   -2.00440357    4.52220140   11.67401252   2      44  H
   -1.69067768   12.84385302   10.56315283   2      45  H
    1.28818105   12.67452039    7.39780839   2      46  H
   -1.29516171   15.27799971   10.82409804   2      47  H
    1.70226485   15.11878530    7.65013439   2      48  H
   -1.49969152   17.59294350   10.45233905   2      49  H
   -0.19125677   17.20798241   11.66081494   2      50  H
   -0.19542789   18.79150635   10.79391930   2      51  H
    0.72470636    1.67497824    8.69937242   2      52  H
   -0.90313927    1.67409294    7.88133937   2      53  H
   -0.44903467    0.33983931    9.01139504   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   148
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      53:  158    1:   36   52:  180
           5       1:   52    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54621

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2014    -5649.2087    -5649.2087  0.00858 -3.1428
   scf:    2    -5649.2019    -5649.2010    -5649.2010  0.00185 -3.1341
   scf:    3    -5649.2015    -5649.2023    -5649.2023  0.00139 -3.1363
   scf:    4    -5649.2012    -5649.2012    -5649.2012  0.00026 -3.1389
   scf:    5    -5649.2012    -5649.2012    -5649.2012  0.00007 -3.1403

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00007120
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2012

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.008478    0.012171    0.023943
----------------------------------------
   Max    0.034386
   Res    0.010694    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.034386    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.00        0.00        0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.1789
Target enthalpy (eV/cell)    -5649.2012
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.420   0.746   0.168   0.529   0.196   0.705
              0.042   0.032   0.004   0.014   0.037
   2  3.806   0.296   0.607   0.368   0.757   0.221   0.566   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.547   0.455   0.710   0.455   0.477   0.247   0.491
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.430   0.549   0.471   0.688   0.494   0.465   0.249   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.519   0.492   0.559   0.736   0.589   0.409   0.244   0.358
              0.064   0.038   0.015   0.055   0.069
   6  3.942   0.394   0.580   0.379   0.704   0.265   0.558   0.269   0.611
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.510   0.496   0.494   0.695   0.624   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.057
  10  3.906   0.371   0.588   0.317   0.603   0.398   0.575   0.348   0.525
              0.048   0.041   0.026   0.025   0.042
  11  3.805   0.303   0.603   0.135   0.690   0.508   0.726   0.269   0.453
              0.031   0.017   0.014   0.020   0.036
  12  3.772   0.281   0.614   0.269   0.675   0.370   0.635   0.260   0.539
              0.046   0.024   0.017   0.015   0.027
  13  3.806   0.300   0.603   0.128   0.688   0.547   0.739   0.257   0.417
              0.027   0.015   0.017   0.023   0.043
  14  3.776   0.276   0.616   0.471   0.627   0.223   0.481   0.304   0.652
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.075   0.822   0.374   0.283   0.095   0.513   0.572   0.789
              0.017   0.028   0.034   0.032   0.046
  16  3.943   0.408   0.562   0.454   0.490   0.600   0.479   0.445   0.328
              0.031   0.049   0.040   0.023   0.032
  17  3.800   0.302   0.607   0.444   0.272   0.604   0.512   0.608   0.320
              0.036   0.036   0.024   0.011   0.023
  18  3.786   0.298   0.612   0.326   0.365   0.586   0.596   0.541   0.329
              0.033   0.043   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.361   0.397   0.636   0.572   0.519   0.312
              0.030   0.042   0.023   0.012   0.016
  20  3.811   0.302   0.601   0.472   0.290   0.609   0.490   0.597   0.327
              0.033   0.037   0.023   0.011   0.020
  21  3.891   0.374   0.590   0.270   0.439   0.580   0.609   0.493   0.347
              0.045   0.047   0.043   0.023   0.031
  22  3.938   0.406   0.569   0.454   0.507   0.552   0.479   0.412   0.379
              0.036   0.046   0.035   0.024   0.040
  23  3.787   0.303   0.615   0.411   0.427   0.415   0.531   0.473   0.479
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.382   0.403   0.517   0.552   0.494   0.408
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.296   0.603   0.424   0.435   0.538   0.523   0.479   0.399
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.441   0.482   0.445   0.510   0.440   0.463
              0.035   0.035   0.020   0.012   0.023
  27  3.893   0.374   0.589   0.281   0.508   0.507   0.597   0.426   0.421
              0.044   0.042   0.038   0.022   0.044
  30  3.380  -0.157   0.882   0.105   0.215   0.170   0.746   0.634   0.682
              0.009   0.012   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.123   0.234   0.133   0.724   0.614   0.723
              0.008   0.014   0.033   0.025   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.034   0.025
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.041
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.178   0.753   0.338   0.023   0.024   0.039
  41  1.238   0.848   0.287   0.025   0.040   0.037
  42  1.238   0.838   0.296   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.281   0.025   0.042   0.037
  45  1.230   0.826   0.299   0.028   0.036   0.040
  46  1.231   0.833   0.297   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.728   0.349   0.032   0.031   0.035
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.625   0.329   0.733   0.750   0.823   0.380   0.451   0.420   0.615
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.237   0.388   1.360   1.654   0.964   0.046   0.038   0.127
              0.084   0.033   0.030   0.050   0.062
  28  6.073   1.250   0.372   1.071   1.418   1.559   0.093   0.049   0.016
              0.051   0.054   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.986   1.372   1.698   0.113   0.037   0.003
              0.048   0.066   0.050   0.029   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   61.  Mean atomic displacement =    0.0059

                     ====================================
                        Begin CG opt. move =    148
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72665708   10.26730741    8.97299559   1       1  C
    0.61712989    8.87567260    9.08737648   1       2  C
   -0.41836333   11.09610722    8.88017496   1       3  C
   -0.65670836    8.26232501    9.15819351   1       4  C
   -1.70501898   10.48012267    8.79066567   1       5  C
   -1.80726398    9.07432998    8.99134356   1       6  C
   -2.86534027   11.22900267    8.47814822   3       7  N
   -4.08965560   10.96065191    9.12158146   1       8  C
   -3.40395390    8.28191903    8.89897837   4       9  S
   -4.44090762    9.62094142    9.44401343   1      10  C
   -5.00742249   11.99293392    9.43153202   1      11  C
   -6.24575813   11.69674092   10.03558256   1      12  C
   -5.66330065    9.33552791   10.08297042   1      13  C
   -6.57655827   10.37090507   10.36836597   1      14  C
   -2.81328978   12.33682564    7.53328300   1      15  C
   -0.76816946    6.78875876    9.38160020   1      16  C
   -0.18423452    5.86726749    8.48395927   1      17  C
   -1.43164787    6.27521716   10.52602378   1      18  C
   -0.26068293    4.47900692    8.70509332   1      19  C
   -1.50074502    4.89607884   10.76305866   1      20  C
   -0.92045895    3.97519537    9.85070609   1      21  C
   -0.23030902   12.57445504    8.96362496   1      22  C
   -0.95123442   13.34426839    9.90927029   1      23  C
    0.72708065   13.24520592    8.16012456   1      24  C
   -0.72479753   14.72393824   10.05902048   1      25  C
    0.95778728   14.62103029    8.29763481   1      26  C
    0.23980221   15.38289054    9.25708210   1      27  C
    0.64100536   17.10859889    9.35200574   4      28  S
   -1.08584123    2.25472132   10.25500720   4      29  S
   -0.42099043   17.70818852   10.69485843   1      30  C
   -0.35207349    1.42893593    8.81598271   1      31  C
    1.72154054   10.74456378    9.03102615   2      32  H
    1.52198691    8.25186535    9.19665835   2      33  H
   -4.75080162   13.03867746    9.18765833   2      34  H
   -6.95053877   12.51818857   10.25468562   2      35  H
   -5.90795178    8.28634053   10.33085606   2      36  H
   -7.54684120   10.13623504   10.84111052   2      37  H
   -1.93920509   12.19926405    6.86302557   2      38  H
   -2.71473989   13.34313291    8.00529754   2      39  H
   -3.74067066   12.31832872    6.91644370   2      40  H
    0.32460691    6.24191251    7.57693001   2      41  H
   -1.89345200    6.97634461   11.24438808   2      42  H
    0.19657218    3.79511612    7.97069732   2      43  H
   -2.01045108    4.52153688   11.67017963   2      44  H
   -1.69230673   12.84371635   10.56092551   2      45  H
    1.29302373   12.67366064    7.40043861   2      46  H
   -1.29890254   15.27915540   10.82004725   2      47  H
    1.70454399   15.11892040    7.65229845   2      48  H
   -1.49989525   17.59590581   10.45263350   2      49  H
   -0.19244570   17.20599620   11.65972809   2      50  H
   -0.19311085   18.79037088   10.79592387   2      51  H
    0.72589807    1.67529733    8.69990733   2      52  H
   -0.90092843    1.67290810    7.88022627   2      53  H
   -0.44718617    0.34017266    9.01154280   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   149
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      54:  158    1:   36   52:  180
           5       1:   53    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54603

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2017    -5649.1868    -5649.1868  0.00193 -3.1375
   scf:    2    -5649.2021    -5649.2013    -5649.2013  0.00321 -3.1277
   scf:    3    -5649.2016    -5649.1949    -5649.1949  0.00111 -3.1329
   scf:    4    -5649.2016    -5649.2010    -5649.2010  0.00025 -3.1356
   scf:    5    -5649.2016    -5649.2014    -5649.2014  0.00011 -3.1341
   scf:    6    -5649.2016    -5649.2015    -5649.2015  0.00009 -3.1338

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008584
SCF cycle converged after    6 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2016

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.009300    0.014117    0.020920
----------------------------------------
   Max    0.049531
   Res    0.012346    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.049531    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.00        0.00        0.00        0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.2267
Target enthalpy (eV/cell)    -5649.2016
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.421   0.746   0.167   0.528   0.196   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.368   0.757   0.221   0.566   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.709   0.455   0.477   0.247   0.491
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.430   0.550   0.471   0.687   0.494   0.465   0.249   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.518   0.493   0.559   0.736   0.589   0.409   0.244   0.358
              0.064   0.038   0.015   0.056   0.069
   6  3.942   0.395   0.580   0.380   0.704   0.265   0.558   0.269   0.611
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.509   0.497   0.494   0.695   0.624   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.057
  10  3.906   0.372   0.588   0.317   0.603   0.398   0.575   0.347   0.525
              0.048   0.040   0.026   0.025   0.042
  11  3.806   0.303   0.603   0.135   0.690   0.508   0.725   0.270   0.453
              0.031   0.017   0.014   0.020   0.036
  12  3.772   0.281   0.614   0.268   0.675   0.371   0.636   0.260   0.539
              0.046   0.024   0.017   0.015   0.027
  13  3.806   0.300   0.603   0.128   0.688   0.547   0.739   0.257   0.417
              0.028   0.015   0.017   0.023   0.043
  14  3.776   0.277   0.616   0.471   0.626   0.224   0.481   0.305   0.651
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.075   0.822   0.373   0.283   0.096   0.514   0.572   0.788
              0.017   0.028   0.034   0.032   0.046
  16  3.943   0.408   0.562   0.454   0.491   0.600   0.479   0.444   0.328
              0.031   0.049   0.040   0.023   0.032
  17  3.800   0.301   0.608   0.444   0.274   0.602   0.512   0.607   0.322
              0.036   0.036   0.024   0.011   0.023
  18  3.785   0.298   0.612   0.326   0.365   0.585   0.596   0.541   0.330
              0.033   0.043   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.361   0.398   0.634   0.572   0.518   0.313
              0.030   0.042   0.023   0.012   0.016
  20  3.811   0.302   0.601   0.472   0.291   0.607   0.490   0.596   0.328
              0.033   0.037   0.023   0.011   0.020
  21  3.891   0.374   0.590   0.270   0.439   0.579   0.609   0.493   0.347
              0.045   0.047   0.043   0.023   0.031
  22  3.938   0.407   0.569   0.454   0.508   0.552   0.478   0.412   0.379
              0.036   0.046   0.035   0.024   0.040
  23  3.787   0.303   0.615   0.410   0.427   0.415   0.531   0.472   0.480
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.382   0.405   0.515   0.553   0.492   0.409
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.296   0.603   0.423   0.436   0.537   0.523   0.478   0.400
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.302   0.600   0.440   0.484   0.444   0.511   0.439   0.464
              0.035   0.035   0.020   0.012   0.023
  27  3.893   0.374   0.589   0.281   0.509   0.506   0.597   0.425   0.421
              0.044   0.042   0.038   0.022   0.044
  30  3.380  -0.157   0.882   0.105   0.214   0.170   0.746   0.634   0.683
              0.009   0.013   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.123   0.234   0.133   0.725   0.614   0.722
              0.008   0.013   0.033   0.025   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.844   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.241   0.858   0.279   0.046   0.034   0.025
  37  1.239   0.863   0.273   0.021   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.041
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.178   0.754   0.338   0.023   0.024   0.039
  41  1.238   0.848   0.287   0.025   0.040   0.037
  42  1.238   0.837   0.296   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.826   0.299   0.028   0.036   0.040
  46  1.231   0.833   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.728   0.349   0.032   0.031   0.035
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.625   0.329   0.733   0.750   0.823   0.380   0.450   0.420   0.615
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.388   1.361   1.654   0.965   0.045   0.038   0.126
              0.084   0.033   0.030   0.050   0.061
  28  6.072   1.250   0.372   1.072   1.416   1.560   0.094   0.049   0.016
              0.051   0.055   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.986   1.373   1.697   0.113   0.037   0.004
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    149
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72665771   10.26730736    8.97299528   1       1  C
    0.61713003    8.87567388    9.08737665   1       2  C
   -0.41836388   11.09610833    8.88017446   1       3  C
   -0.65670818    8.26232523    9.15819341   1       4  C
   -1.70501935   10.48012206    8.79066464   1       5  C
   -1.80726508    9.07432914    8.99134250   1       6  C
   -2.86534047   11.22900247    8.47814836   3       7  N
   -4.08965543   10.96064966    9.12157992   1       8  C
   -3.40395340    8.28191774    8.89898100   4       9  S
   -4.44090839    9.62093955    9.44401132   1      10  C
   -5.00742329   11.99293239    9.43152858   1      11  C
   -6.24575953   11.69673876   10.03557691   1      12  C
   -5.66330106    9.33552626   10.08296914   1      13  C
   -6.57656046   10.37090304   10.36836109   1      14  C
   -2.81328957   12.33682582    7.53328276   1      15  C
   -0.76816841    6.78875897    9.38160013   1      16  C
   -0.18423717    5.86726687    8.48395827   1      17  C
   -1.43164116    6.27521734   10.52602623   1      18  C
   -0.26068500    4.47900605    8.70509358   1      19  C
   -1.50073844    4.89608054   10.76306290   1      20  C
   -0.92045681    3.97519535    9.85070821   1      21  C
   -0.23030992   12.57445568    8.96362590   1      22  C
   -0.95123275   13.34426808    9.90927279   1      23  C
    0.72707762   13.24520609    8.16012345   1      24  C
   -0.72479340   14.72393797   10.05902466   1      25  C
    0.95778592   14.62103078    8.29763498   1      26  C
    0.23980438   15.38288925    9.25708454   1      27  C
    0.64100792   17.10859870    9.35200901   4      28  S
   -1.08583838    2.25472108   10.25500993   4      29  S
   -0.42099059   17.70818908   10.69485882   1      30  C
   -0.35207541    1.42893651    8.81598357   1      31  C
    1.72153973   10.74456717    9.03102659   2      32  H
    1.52198704    8.25186650    9.19665853   2      33  H
   -4.75080361   13.03867558    9.18765551   2      34  H
   -6.95054140   12.51818599   10.25467975   2      35  H
   -5.90795178    8.28633889   10.33085432   2      36  H
   -7.54684410   10.13623263   10.84110262   2      37  H
   -1.93920599   12.19926392    6.86302507   2      38  H
   -2.71473711   13.34313207    8.00530019   2      39  H
   -3.74067112   12.31833038    6.91644653   2      40  H
    0.32459866    6.24191128    7.57692449   2      41  H
   -1.89344428    6.97634563   11.24439109   2      42  H
    0.19656618    3.79511437    7.97069570   2      43  H
   -2.01044222    4.52153785   11.67018524   2      44  H
   -1.69230434   12.84371655   10.56092878   2      45  H
    1.29301664   12.67366190    7.40043476   2      46  H
   -1.29889706   15.27915371   10.82005318   2      47  H
    1.70454065   15.11892020    7.65229528   2      48  H
   -1.49989495   17.59590148   10.45263307   2      49  H
   -0.19244396   17.20599911   11.65972968   2      50  H
   -0.19311424   18.79037255   10.79592093   2      51  H
    0.72589632    1.67529686    8.69990655   2      52  H
   -0.90093167    1.67290984    7.88022790   2      53  H
   -0.44718887    0.34017217    9.01154259   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   150
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      54:  158    1:   36   52:  180
           5       1:   53    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     171:  180   26:   51   53:  180
          21       8:  151   68:  180   36:   44
          22     170:  180   52:   72   52:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      12:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30       1:   11   52:   91   55:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     149:  169   52:   72   52:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54603

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2016    -5649.2016    -5649.2016  0.00012 -3.1361
   scf:    2    -5649.2016    -5649.2016    -5649.2016  0.00039 -3.1294
   scf:    3    -5649.2016    -5649.2016    -5649.2016  0.00003 -3.1344

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00002989
SCF cycle converged after    3 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2016

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.009277    0.014103    0.020899
----------------------------------------
   Max    0.049811
   Res    0.012355    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.049811    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.00        0.00        0.00        0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.2200
Target enthalpy (eV/cell)    -5649.2016
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.421   0.746   0.167   0.528   0.197   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.368   0.757   0.221   0.566   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.709   0.455   0.477   0.247   0.491
              0.049   0.030   0.007   0.034   0.047
   4  3.987   0.430   0.550   0.471   0.688   0.494   0.465   0.249   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.518   0.493   0.559   0.736   0.589   0.409   0.244   0.358
              0.064   0.038   0.015   0.056   0.069
   6  3.942   0.395   0.580   0.380   0.704   0.265   0.558   0.269   0.611
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.509   0.497   0.494   0.695   0.624   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.057
  10  3.906   0.372   0.588   0.317   0.603   0.398   0.575   0.347   0.525
              0.048   0.040   0.026   0.025   0.042
  11  3.806   0.303   0.603   0.135   0.690   0.508   0.725   0.270   0.453
              0.031   0.017   0.014   0.020   0.036
  12  3.772   0.281   0.614   0.268   0.675   0.371   0.636   0.260   0.539
              0.046   0.024   0.017   0.015   0.027
  13  3.806   0.300   0.603   0.128   0.688   0.547   0.739   0.257   0.417
              0.028   0.015   0.017   0.023   0.043
  14  3.776   0.277   0.616   0.471   0.626   0.224   0.481   0.305   0.651
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.075   0.822   0.373   0.283   0.096   0.514   0.572   0.788
              0.017   0.028   0.034   0.032   0.046
  16  3.943   0.408   0.562   0.454   0.491   0.600   0.479   0.444   0.328
              0.031   0.049   0.040   0.023   0.032
  17  3.800   0.301   0.608   0.444   0.274   0.602   0.512   0.607   0.322
              0.036   0.036   0.024   0.011   0.023
  18  3.785   0.298   0.612   0.326   0.365   0.585   0.596   0.541   0.330
              0.033   0.043   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.361   0.398   0.634   0.572   0.518   0.313
              0.030   0.042   0.023   0.012   0.016
  20  3.811   0.302   0.601   0.472   0.291   0.607   0.490   0.596   0.328
              0.033   0.037   0.023   0.011   0.020
  21  3.891   0.374   0.590   0.270   0.439   0.579   0.609   0.493   0.347
              0.045   0.047   0.043   0.023   0.031
  22  3.938   0.407   0.569   0.454   0.508   0.552   0.478   0.412   0.379
              0.036   0.046   0.035   0.024   0.040
  23  3.787   0.303   0.615   0.410   0.427   0.415   0.531   0.472   0.480
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.382   0.405   0.515   0.553   0.492   0.409
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.296   0.603   0.423   0.436   0.537   0.523   0.478   0.400
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.302   0.600   0.440   0.484   0.444   0.511   0.439   0.464
              0.035   0.035   0.020   0.012   0.023
  27  3.893   0.374   0.589   0.281   0.509   0.506   0.597   0.425   0.421
              0.044   0.042   0.038   0.022   0.044
  30  3.380  -0.157   0.882   0.105   0.215   0.170   0.746   0.634   0.683
              0.009   0.013   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.123   0.234   0.133   0.725   0.614   0.722
              0.008   0.013   0.033   0.025   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.241   0.858   0.279   0.046   0.034   0.025
  37  1.239   0.863   0.273   0.021   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.041
  39  1.182   0.728   0.359   0.029   0.030   0.036
  40  1.178   0.754   0.338   0.023   0.024   0.039
  41  1.238   0.848   0.287   0.025   0.040   0.037
  42  1.238   0.837   0.296   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.826   0.299   0.028   0.036   0.040
  46  1.231   0.833   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.728   0.349   0.032   0.031   0.035
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.034

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.625   0.329   0.733   0.750   0.823   0.380   0.450   0.420   0.615
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.387   1.361   1.654   0.965   0.045   0.038   0.126
              0.084   0.033   0.030   0.050   0.061
  28  6.072   1.250   0.372   1.072   1.416   1.560   0.094   0.049   0.016
              0.051   0.055   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.986   1.373   1.697   0.113   0.037   0.004
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   62.  Mean atomic displacement =    0.0059

                     ====================================
                        Begin CG opt. move =    150
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72694386   10.26608328    8.97309344   1       1  C
    0.61696098    8.87525719    9.08738127   1       2  C
   -0.41805764   11.09664609    8.88051237   1       3  C
   -0.65671583    8.26231077    9.15877484   1       4  C
   -1.70473391   10.48070742    8.79128268   1       5  C
   -1.80666876    9.07547829    8.99200250   1       6  C
   -2.86544135   11.22883839    8.47823948   3       7  N
   -4.08956864   10.96148294    9.12289799   1       8  C
   -3.40469783    8.28305068    8.89747954   4       9  S
   -4.44060905    9.62200666    9.44502008   1      10  C
   -5.00698670   11.99429661    9.43381310   1      11  C
   -6.24439248   11.69824062   10.03918771   1      12  C
   -5.66283405    9.33670693   10.08429053   1      13  C
   -6.57553752   10.37246139   10.37155865   1      14  C
   -2.81371433   12.33647407    7.53273827   1      15  C
   -0.76885748    6.78811511    9.38175529   1      16  C
   -0.18289559    5.86751652    8.48491681   1      17  C
   -1.43616675    6.27440072   10.52421214   1      18  C
   -0.25944290    4.47925607    8.70539193   1      19  C
   -1.50515251    4.89571822   10.76034555   1      20  C
   -0.92190316    3.97530407    9.84882319   1      21  C
   -0.22999166   12.57381792    8.96278296   1      22  C
   -0.95185856   13.34408803    9.90743105   1      23  C
    0.72913992   13.24450254    8.16096797   1      24  C
   -0.72698151   14.72475796   10.05606901   1      25  C
    0.95827324   14.62112090    8.29810628   1      26  C
    0.23844034   15.38296247    9.25520723   1      27  C
    0.63909385   17.10883007    9.34972054   4      28  S
   -1.08766177    2.25489834   10.25290620   4      29  S
   -0.42104265   17.70788256   10.69455359   1      30  C
   -0.35072124    1.42883783    8.81538343   1      31  C
    1.72188618   10.74252877    9.03022679   2      32  H
    1.52182996    8.25095031    9.19669080   2      33  H
   -4.74968444   13.03994737    9.19006615   2      34  H
   -6.94908807   12.51993862   10.25852455   2      35  H
   -5.90770956    8.28744830   10.33183274   2      36  H
   -7.54433473   10.13795387   10.84660110   2      37  H
   -1.93849503   12.19934078    6.86333591   2      38  H
   -2.71656722   13.34387960    8.00375825   2      39  H
   -3.74017853   12.31750782    6.91471031   2      40  H
    0.33035372    6.24311687    7.58049685   2      41  H
   -1.89859757    6.97576358   11.24233155   2      42  H
    0.20092881    3.79613084    7.97153746   2      43  H
   -2.01662855    4.52061865   11.66617380   2      44  H
   -1.69382205   12.84365133   10.55852147   2      45  H
    1.29755449   12.67317505    7.40336367   2      46  H
   -1.30277068   15.28037484   10.81627326   2      47  H
    1.70713739   15.11939867    7.65444526   2      48  H
   -1.50025329   17.59891625   10.45285432   2      49  H
   -0.19346807   17.20401371   11.65879182   2      50  H
   -0.19073983   18.78917739   10.79779034   2      51  H
    0.72704191    1.67512480    8.70058176   2      52  H
   -0.89859537    1.67150256    7.87923802   2      53  H
   -0.44545661    0.34035838    9.01182741   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   151
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      54:  158    1:   36   52:  180
           5       1:   53    1:   36   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   37:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      13:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     144:  158   37:   51   52:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     172:  180    1:   25   53:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   12   52:   91   55:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54574

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2021    -5649.1921    -5649.1921  0.01618 -3.1374
   scf:    2    -5649.2024    -5649.2018    -5649.2018  0.00240 -3.1156
   scf:    3    -5649.2021    -5649.1998    -5649.1998  0.00350 -3.1230
   scf:    4    -5649.2020    -5649.2018    -5649.2018  0.00027 -3.1328
   scf:    5    -5649.2020    -5649.2019    -5649.2019  0.00009 -3.1312

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008514
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2020

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.008944    0.018959    0.022487
----------------------------------------
   Max    0.027288
   Res    0.009959    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.027288    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.01        0.00       -0.00        0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.2429
Target enthalpy (eV/cell)    -5649.2020
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.295   0.609   0.421   0.746   0.167   0.528   0.196   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.367   0.756   0.221   0.566   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.709   0.455   0.477   0.247   0.491
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.430   0.550   0.471   0.688   0.494   0.465   0.249   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.518   0.493   0.559   0.736   0.589   0.409   0.244   0.358
              0.064   0.038   0.015   0.056   0.069
   6  3.942   0.395   0.580   0.380   0.705   0.265   0.557   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.509   0.497   0.494   0.695   0.624   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.057
  10  3.906   0.372   0.588   0.317   0.603   0.399   0.575   0.348   0.525
              0.048   0.040   0.026   0.025   0.042
  11  3.806   0.303   0.603   0.135   0.690   0.508   0.725   0.270   0.453
              0.031   0.017   0.015   0.020   0.036
  12  3.772   0.281   0.614   0.268   0.675   0.371   0.636   0.260   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.806   0.300   0.603   0.128   0.688   0.547   0.739   0.257   0.417
              0.028   0.015   0.017   0.023   0.043
  14  3.776   0.276   0.616   0.471   0.625   0.225   0.481   0.306   0.650
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.074   0.821   0.373   0.283   0.096   0.514   0.572   0.788
              0.017   0.028   0.034   0.032   0.046
  16  3.943   0.408   0.562   0.454   0.491   0.600   0.479   0.443   0.328
              0.031   0.049   0.040   0.023   0.033
  17  3.800   0.301   0.608   0.444   0.277   0.599   0.513   0.605   0.324
              0.036   0.036   0.024   0.011   0.023
  18  3.785   0.298   0.612   0.326   0.366   0.585   0.596   0.540   0.331
              0.033   0.043   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.362   0.399   0.633   0.571   0.517   0.314
              0.030   0.042   0.023   0.012   0.016
  20  3.811   0.302   0.601   0.472   0.292   0.606   0.490   0.595   0.329
              0.033   0.037   0.023   0.011   0.020
  21  3.891   0.374   0.590   0.270   0.440   0.578   0.609   0.492   0.348
              0.045   0.047   0.043   0.023   0.031
  22  3.938   0.406   0.569   0.454   0.508   0.551   0.479   0.412   0.379
              0.036   0.046   0.035   0.024   0.040
  23  3.787   0.303   0.615   0.410   0.428   0.414   0.531   0.471   0.480
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.382   0.406   0.514   0.553   0.491   0.410
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.296   0.603   0.423   0.438   0.536   0.523   0.477   0.400
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.486   0.443   0.510   0.437   0.465
              0.035   0.035   0.020   0.012   0.023
  27  3.892   0.373   0.590   0.280   0.509   0.506   0.597   0.425   0.422
              0.044   0.042   0.038   0.022   0.044
  30  3.380  -0.157   0.882   0.105   0.214   0.170   0.746   0.634   0.683
              0.009   0.013   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.123   0.233   0.133   0.724   0.615   0.723
              0.008   0.013   0.033   0.025   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.241   0.858   0.279   0.046   0.034   0.025
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.041
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.178   0.754   0.338   0.023   0.024   0.039
  41  1.238   0.848   0.287   0.025   0.040   0.037
  42  1.238   0.837   0.296   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.826   0.300   0.028   0.036   0.040
  46  1.231   0.833   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.728   0.349   0.032   0.032   0.035
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.626   0.330   0.733   0.751   0.822   0.380   0.450   0.420   0.615
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.387   1.361   1.654   0.965   0.045   0.037   0.126
              0.083   0.033   0.030   0.049   0.061
  28  6.072   1.250   0.372   1.072   1.415   1.561   0.093   0.049   0.016
              0.051   0.055   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.986   1.374   1.696   0.113   0.037   0.004
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    151
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72740169   10.26412476    8.97325049   1       1  C
    0.61669051    8.87459049    9.08738865   1       2  C
   -0.41756767   11.09750651    8.88105301   1       3  C
   -0.65672806    8.26228764    9.15970515   1       4  C
   -1.70427721   10.48164400    8.79227153   1       5  C
   -1.80571464    9.07731694    8.99305849   1       6  C
   -2.86560275   11.22857586    8.47838527   3       7  N
   -4.08942978   10.96281619    9.12500691   1       8  C
   -3.40588893    8.28486340    8.89507721   4       9  S
   -4.44013011    9.62371404    9.44663410   1      10  C
   -5.00628815   11.99647936    9.43746834   1      11  C
   -6.24220521   11.70064359   10.04496498   1      12  C
   -5.66208682    9.33859599   10.08640476   1      13  C
   -6.57390081   10.37495475   10.37667475   1      14  C
   -2.81439395   12.33591128    7.53186710   1      15  C
   -0.76995999    6.78708493    9.38200355   1      16  C
   -0.18074907    5.86791596    8.48645048   1      17  C
   -1.44340770    6.27309413   10.52130961   1      18  C
   -0.25745554    4.47965609    8.70586930   1      19  C
   -1.51221503    4.89513853   10.75599780   1      20  C
   -0.92421732    3.97547802    9.84580715   1      21  C
   -0.22948245   12.57279749    8.96143425   1      22  C
   -0.95285987   13.34379995    9.90448425   1      23  C
    0.73243960   13.24337685    8.16231922   1      24  C
   -0.73048250   14.72606994   10.05133996   1      25  C
    0.95905294   14.62126508    8.29886036   1      26  C
    0.23625788   15.38307963    9.25220352   1      27  C
    0.63603135   17.10920027    9.34605899   4      28  S
   -1.09057919    2.25518196   10.24954025   4      29  S
   -0.42112595   17.70739214   10.69406522   1      30  C
   -0.34855457    1.42867992    8.81442321   1      31  C
    1.72244051   10.73926732    9.02894711   2      32  H
    1.52157864    8.24948441    9.19674243   2      33  H
   -4.74789377   13.04198224    9.19392317   2      34  H
   -6.94676274   12.52274283   10.26467623   2      35  H
   -5.90732200    8.28922337   10.33339821   2      36  H
   -7.54031974   10.14070786   10.85539867   2      37  H
   -1.93735750   12.19946375    6.86383326   2      38  H
   -2.71949539   13.34507563    8.00129116   2      39  H
   -3.73939039   12.31619171    6.91193236   2      40  H
    0.33956181    6.24504582    7.58621262   2      41  H
   -1.90684284    6.97483231   11.23903628   2      42  H
    0.20790903    3.79775719    7.97288428   2      43  H
   -2.02652666    4.51914792   11.65975548   2      44  H
   -1.69625039   12.84354697   10.55466978   2      45  H
    1.30481504   12.67239609    7.40804993   2      46  H
   -1.30896846   15.28232865   10.81022537   2      47  H
    1.71129217   15.12016422    7.65788522   2      48  H
   -1.50082664   17.60373989   10.45320832   2      49  H
   -0.19510665   17.20083708   11.65729124   2      50  H
   -0.18694077   18.78726514   10.80078138   2      51  H
    0.72887485    1.67484951    8.70166211   2      52  H
   -0.89485729    1.66925093    7.87765422   2      53  H
   -0.44268500    0.34065632    9.01228313   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   152
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      59:  158    1:   37   52:  180
           5       1:   58    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      13:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     172:  180    1:   25   53:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     144:  158   38:   51   52:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   12   52:   91   55:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54545

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2018    -5649.1846    -5649.1846  0.00961 -3.1358
   scf:    2    -5649.2024    -5649.2012    -5649.2012  0.00329 -3.1035
   scf:    3    -5649.2019    -5649.1987    -5649.1987  0.00221 -3.1128
   scf:    4    -5649.2016    -5649.2012    -5649.2012  0.00046 -3.1286
   scf:    5    -5649.2015    -5649.2014    -5649.2014  0.00013 -3.1264
   scf:    6    -5649.2015    -5649.2014    -5649.2014  0.00011 -3.1262
   scf:    7    -5649.2015    -5649.2016    -5649.2016  0.00007 -3.1265

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00007156
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2015

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.005734    0.019011    0.022609
----------------------------------------
   Max    0.095969
   Res    0.028219    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.095969    constrained

Stress-tensor-Voigt (kbar):        0.01       -0.01        0.01       -0.00        0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.2710
Target enthalpy (eV/cell)    -5649.2015
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.421   0.747   0.166   0.528   0.196   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.367   0.755   0.221   0.567   0.198   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.710   0.455   0.477   0.247   0.491
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.430   0.550   0.471   0.688   0.495   0.465   0.249   0.464
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.518   0.493   0.559   0.735   0.589   0.409   0.244   0.359
              0.064   0.038   0.015   0.056   0.069
   6  3.942   0.396   0.579   0.381   0.705   0.266   0.557   0.268   0.609
              0.049   0.035   0.007   0.040   0.049
   8  4.111   0.509   0.497   0.493   0.695   0.623   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.056
  10  3.906   0.371   0.588   0.317   0.602   0.399   0.575   0.348   0.524
              0.048   0.040   0.026   0.025   0.042
  11  3.805   0.303   0.603   0.135   0.690   0.508   0.725   0.270   0.453
              0.031   0.017   0.015   0.020   0.036
  12  3.772   0.281   0.614   0.268   0.674   0.371   0.636   0.261   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.805   0.300   0.603   0.128   0.688   0.547   0.739   0.257   0.417
              0.028   0.015   0.017   0.023   0.043
  14  3.776   0.276   0.616   0.471   0.623   0.227   0.481   0.307   0.649
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.073   0.821   0.372   0.284   0.096   0.514   0.571   0.788
              0.017   0.028   0.034   0.032   0.046
  16  3.943   0.409   0.562   0.454   0.493   0.600   0.479   0.442   0.329
              0.031   0.049   0.040   0.023   0.033
  17  3.800   0.301   0.608   0.444   0.281   0.595   0.513   0.601   0.327
              0.036   0.036   0.024   0.011   0.023
  18  3.785   0.298   0.612   0.326   0.367   0.583   0.597   0.539   0.332
              0.033   0.042   0.025   0.014   0.018
  19  3.816   0.290   0.605   0.363   0.401   0.630   0.570   0.516   0.316
              0.030   0.042   0.023   0.012   0.016
  20  3.811   0.302   0.601   0.472   0.294   0.604   0.491   0.593   0.331
              0.033   0.037   0.023   0.011   0.021
  21  3.891   0.374   0.590   0.270   0.441   0.577   0.609   0.491   0.349
              0.045   0.046   0.043   0.023   0.032
  22  3.939   0.406   0.569   0.455   0.508   0.551   0.479   0.412   0.380
              0.036   0.046   0.034   0.024   0.040
  23  3.787   0.304   0.615   0.410   0.429   0.414   0.530   0.470   0.480
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.382   0.409   0.512   0.552   0.488   0.412
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.297   0.602   0.423   0.439   0.535   0.523   0.475   0.401
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.488   0.441   0.510   0.435   0.467
              0.035   0.035   0.020   0.012   0.023
  27  3.892   0.372   0.590   0.280   0.510   0.504   0.598   0.425   0.423
              0.044   0.042   0.038   0.022   0.044
  30  3.380  -0.157   0.882   0.105   0.214   0.169   0.745   0.633   0.684
              0.009   0.013   0.038   0.016   0.028
  31  3.380  -0.158   0.883   0.124   0.233   0.133   0.724   0.615   0.723
              0.008   0.013   0.033   0.025   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.241   0.858   0.279   0.046   0.034   0.025
  37  1.240   0.863   0.274   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.178   0.754   0.338   0.023   0.024   0.039
  41  1.237   0.848   0.287   0.025   0.040   0.037
  42  1.238   0.837   0.296   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.826   0.300   0.028   0.036   0.040
  46  1.232   0.833   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.177   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.728   0.349   0.032   0.032   0.035
  53  1.177   0.730   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.626   0.330   0.733   0.753   0.822   0.381   0.449   0.420   0.614
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.073   1.240   0.387   1.362   1.654   0.966   0.045   0.037   0.126
              0.083   0.033   0.030   0.049   0.061
  28  6.072   1.250   0.372   1.072   1.413   1.562   0.093   0.050   0.015
              0.050   0.055   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.986   1.375   1.694   0.113   0.037   0.004
              0.048   0.065   0.049   0.029   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    152
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72702080   10.26575414    8.97311983   1       1  C
    0.61691553    8.87514515    9.08738251   1       2  C
   -0.41797530   11.09679069    8.88060323   1       3  C
   -0.65671788    8.26230689    9.15893119   1       4  C
   -1.70465716   10.48086482    8.79144886   1       5  C
   -1.80650841    9.07578729    8.99217997   1       6  C
   -2.86546847   11.22879427    8.47826398   3       7  N
   -4.08954530   10.96170700    9.12325241   1       8  C
   -3.40489800    8.28335532    8.89707581   4       9  S
   -4.44052856    9.62229360    9.44529133   1      10  C
   -5.00686930   11.99466344    9.43442739   1      11  C
   -6.24402489   11.69864445   10.04015862   1      12  C
   -5.66270847    9.33702440   10.08464584   1      13  C
   -6.57526245   10.37288042   10.37241846   1      14  C
   -2.81382855   12.33637949    7.53259187   1      15  C
   -0.76904276    6.78794198    9.38179702   1      16  C
   -0.18253485    5.86758365    8.48517456   1      17  C
   -1.43738365    6.27418114   10.52372435   1      18  C
   -0.25910891    4.47932329    8.70547216   1      19  C
   -1.50633942    4.89562080   10.75961488   1      20  C
   -0.92229207    3.97533330    9.84831632   1      21  C
   -0.22990609   12.57364643    8.96255630   1      22  C
   -0.95202684   13.34403962    9.90693581   1      23  C
    0.72969446   13.24431335    8.16119506   1      24  C
   -0.72756988   14.72497845   10.05527426   1      25  C
    0.95840427   14.62114513    8.29823301   1      26  C
    0.23807356   15.38298216    9.25470243   1      27  C
    0.63857917   17.10889229    9.34910519   4      28  S
   -1.08815206    2.25494601   10.25234053   4      29  S
   -0.42105665   17.70780014   10.69447151   1      30  C
   -0.35035711    1.42881129    8.81522206   1      31  C
    1.72197934   10.74198065    9.03001173   2      32  H
    1.52178773    8.25070395    9.19669948   2      33  H
   -4.74938351   13.04028935    9.19071435   2      34  H
   -6.94869728   12.52040989   10.25955839   2      35  H
   -5.90764443    8.28774662   10.33209583   2      36  H
   -7.54365998   10.13841670   10.84807960   2      37  H
   -1.93830386   12.19936144    6.86341950   2      38  H
   -2.71705932   13.34408060    8.00334364   2      39  H
   -3.74004608   12.31728663    6.91424346   2      40  H
    0.33190121    6.24344105    7.58145743   2      41  H
   -1.89998325    6.97560707   11.24177775   2      42  H
    0.20210189    3.79640416    7.97176380   2      43  H
   -2.01829200    4.52037148   11.66509515   2      44  H
   -1.69423015   12.84363379   10.55787417   2      45  H
    1.29877468   12.67304414    7.40415123   2      46  H
   -1.30381226   15.28070319   10.81525686   2      47  H
    1.70783563   15.11952732    7.65502337   2      48  H
   -1.50034965   17.59972690   10.45291381   2      49  H
   -0.19374345   17.20347986   11.65853963   2      50  H
   -0.19010137   18.78885602   10.79829301   2      51  H
    0.72734995    1.67507854    8.70076333   2      52  H
   -0.89796716    1.67112416    7.87897185   2      53  H
   -0.44499082    0.34040845    9.01190400   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   153
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      58:  158    1:   37   52:  180
           5       1:   57    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      13:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     172:  180    1:   25   53:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     144:  158   38:   51   52:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   12   52:   91   55:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54578

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2021    -5649.2151    -5649.2151  0.00207 -3.1246
   scf:    2    -5649.2026    -5649.2017    -5649.2017  0.00286 -3.1461
   scf:    3    -5649.2021    -5649.2065    -5649.2065  0.00137 -3.1364
   scf:    4    -5649.2020    -5649.2023    -5649.2023  0.00033 -3.1290
   scf:    5    -5649.2020    -5649.2020    -5649.2020  0.00012 -3.1314
   scf:    6    -5649.2020    -5649.2020    -5649.2020  0.00010 -3.1314

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009812
SCF cycle converged after    6 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2020

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.007491    0.017781    0.021873
----------------------------------------
   Max    0.037585
   Res    0.012354    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.037585    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.01        0.00       -0.00        0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.2265
Target enthalpy (eV/cell)    -5649.2020
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.295   0.609   0.421   0.746   0.167   0.528   0.196   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.367   0.756   0.221   0.566   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.709   0.455   0.477   0.247   0.491
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.430   0.550   0.471   0.688   0.494   0.465   0.249   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.518   0.493   0.559   0.735   0.589   0.409   0.244   0.358
              0.064   0.038   0.015   0.056   0.069
   6  3.942   0.395   0.580   0.380   0.705   0.265   0.557   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.509   0.497   0.494   0.695   0.623   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.057
  10  3.906   0.372   0.588   0.317   0.602   0.399   0.575   0.348   0.525
              0.048   0.040   0.026   0.025   0.042
  11  3.805   0.303   0.603   0.135   0.690   0.508   0.725   0.270   0.453
              0.031   0.017   0.015   0.020   0.036
  12  3.772   0.281   0.614   0.268   0.675   0.371   0.636   0.260   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.806   0.300   0.603   0.128   0.688   0.547   0.739   0.257   0.417
              0.028   0.015   0.017   0.023   0.043
  14  3.776   0.276   0.616   0.471   0.624   0.225   0.481   0.306   0.650
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.074   0.821   0.373   0.283   0.096   0.514   0.572   0.788
              0.017   0.028   0.034   0.032   0.046
  16  3.943   0.408   0.562   0.454   0.492   0.600   0.479   0.443   0.329
              0.031   0.049   0.040   0.023   0.033
  17  3.800   0.301   0.608   0.444   0.277   0.599   0.513   0.604   0.324
              0.036   0.036   0.024   0.011   0.023
  18  3.785   0.298   0.612   0.326   0.366   0.584   0.597   0.540   0.331
              0.033   0.042   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.362   0.399   0.632   0.571   0.517   0.315
              0.030   0.042   0.023   0.012   0.016
  20  3.811   0.302   0.601   0.472   0.292   0.606   0.490   0.595   0.330
              0.033   0.037   0.023   0.011   0.021
  21  3.891   0.374   0.590   0.270   0.440   0.578   0.609   0.492   0.348
              0.045   0.047   0.043   0.023   0.031
  22  3.938   0.406   0.569   0.454   0.508   0.551   0.479   0.412   0.379
              0.036   0.046   0.035   0.024   0.040
  23  3.787   0.303   0.615   0.410   0.428   0.414   0.531   0.471   0.480
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.382   0.407   0.514   0.552   0.490   0.410
              0.036   0.036   0.019   0.012   0.027
  25  3.823   0.296   0.603   0.423   0.438   0.536   0.523   0.477   0.400
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.486   0.442   0.510   0.437   0.465
              0.035   0.035   0.020   0.012   0.023
  27  3.893   0.373   0.590   0.280   0.510   0.505   0.597   0.425   0.422
              0.044   0.042   0.038   0.022   0.044
  30  3.380  -0.157   0.882   0.105   0.214   0.170   0.745   0.634   0.683
              0.009   0.013   0.038   0.016   0.028
  31  3.380  -0.158   0.882   0.123   0.233   0.133   0.724   0.615   0.723
              0.008   0.013   0.033   0.025   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.240   0.851   0.285   0.031   0.036   0.037
  34  1.238   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.241   0.858   0.279   0.046   0.034   0.025
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.041
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.178   0.754   0.338   0.023   0.024   0.039
  41  1.238   0.848   0.287   0.025   0.040   0.037
  42  1.238   0.837   0.296   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.826   0.300   0.028   0.036   0.040
  46  1.231   0.833   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.290   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.176   0.729   0.349   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.031
  51  1.172   0.737   0.338   0.034   0.030   0.032
  52  1.176   0.728   0.349   0.032   0.032   0.035
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.626   0.330   0.733   0.752   0.822   0.380   0.450   0.420   0.615
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.239   0.387   1.361   1.654   0.965   0.045   0.037   0.126
              0.083   0.033   0.030   0.049   0.061
  28  6.072   1.250   0.372   1.072   1.415   1.561   0.093   0.049   0.016
              0.051   0.055   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.986   1.374   1.695   0.113   0.037   0.004
              0.048   0.066   0.050   0.028   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   63.  Mean atomic displacement =    0.0075

                     ====================================
                        Begin CG opt. move =    153
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72707516   10.26479236    8.97278336   1       1  C
    0.61730441    8.87393782    9.08781173   1       2  C
   -0.41666621   11.09679426    8.88092692   1       3  C
   -0.65744722    8.26183491    9.16040147   1       4  C
   -1.70422149   10.48240172    8.79203861   1       5  C
   -1.80695054    9.07607470    8.99294877   1       6  C
   -2.86617571   11.22901824    8.47843341   3       7  N
   -4.08903452   10.96255374    9.12511140   1       8  C
   -3.40551969    8.28577671    8.89572569   4       9  S
   -4.44083195    9.62288426    9.44599054   1      10  C
   -5.00546716   11.99650844    9.43699184   1      11  C
   -6.24236337   11.70086866   10.04443885   1      12  C
   -5.66229497    9.33882718   10.08727952   1      13  C
   -6.57362541   10.37454939   10.37613510   1      14  C
   -2.81413370   12.33600947    7.53104450   1      15  C
   -0.77034037    6.78780462    9.38211885   1      16  C
   -0.18086215    5.86796677    8.48665339   1      17  C
   -1.44260599    6.27339197   10.52106009   1      18  C
   -0.25721260    4.47892601    8.70551476   1      19  C
   -1.51167563    4.89510751   10.75620660   1      20  C
   -0.92461224    3.97542221    9.84611114   1      21  C
   -0.22922087   12.57407159    8.96155634   1      22  C
   -0.95257580   13.34438358    9.90455593   1      23  C
    0.73193744   13.24371224    8.16274732   1      24  C
   -0.73037275   14.72552631   10.05216544   1      25  C
    0.95962080   14.62075696    8.29836832   1      26  C
    0.23627136   15.38293099    9.25250917   1      27  C
    0.63584175   17.10950257    9.34637016   4      28  S
   -1.09013750    2.25507477   10.24919188   4      29  S
   -0.42117034   17.70749339   10.69402746   1      30  C
   -0.34886785    1.42894388    8.81507400   1      31  C
    1.72258426   10.74000672    9.02843864   2      32  H
    1.52125778    8.24962581    9.19686401   2      33  H
   -4.74834481   13.04183397    9.19435060   2      34  H
   -6.94709672   12.52245304   10.26431057   2      35  H
   -5.90703338    8.28919539   10.33307450   2      36  H
   -7.54028372   10.14061771   10.85523499   2      37  H
   -1.93765242   12.19948955    6.86399096   2      38  H
   -2.71927999   13.34465356    8.00170188   2      39  H
   -3.73937453   12.31638971    6.91231315   2      40  H
    0.33904540    6.24528216    7.58591401   2      41  H
   -1.90638904    6.97475792   11.23883293   2      42  H
    0.20762685    3.79771572    7.97303010   2      43  H
   -2.02635351    4.51874271   11.65978388   2      44  H
   -1.69582680   12.84376217   10.55444732   2      45  H
    1.30426329   12.67267198    7.40796797   2      46  H
   -1.30852697   15.28195952   10.81028519   2      47  H
    1.71094770   15.12009348    7.65813103   2      48  H
   -1.50116108   17.60354569   10.45302797   2      49  H
   -0.19474937   17.20079614   11.65743720   2      50  H
   -0.18695143   18.78751588   10.80043438   2      51  H
    0.72916499    1.67449010    8.70178294   2      52  H
   -0.89506536    1.66924034    7.87740677   2      53  H
   -0.44298071    0.34024203    9.01245213   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   154
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      59:  158    1:   37   52:  180
           5       1:   58    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      13:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     172:  180    1:   25   53:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     144:  158   38:   51   52:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   12   52:   91   55:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54534

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2025    -5649.2050    -5649.2050  0.00207 -3.1468
   scf:    2    -5649.2029    -5649.2022    -5649.2022  0.00158 -3.1198
   scf:    3    -5649.2025    -5649.2032    -5649.2032  0.00114 -3.1315
   scf:    4    -5649.2024    -5649.2024    -5649.2024  0.00032 -3.1416
   scf:    5    -5649.2024    -5649.2024    -5649.2024  0.00009 -3.1399

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00009065
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2024

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.001966    0.015030    0.021971
----------------------------------------
   Max    0.044832
   Res    0.011974    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.044832    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.01        0.00       -0.00        0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.2441
Target enthalpy (eV/cell)    -5649.2024
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.421   0.746   0.166   0.528   0.196   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.367   0.756   0.221   0.567   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.709   0.455   0.477   0.247   0.491
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.430   0.550   0.471   0.688   0.494   0.465   0.249   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.518   0.493   0.559   0.736   0.589   0.409   0.244   0.358
              0.064   0.037   0.015   0.056   0.069
   6  3.942   0.396   0.580   0.380   0.705   0.265   0.557   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.510   0.496   0.493   0.695   0.624   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.056
  10  3.906   0.371   0.588   0.317   0.602   0.399   0.575   0.348   0.525
              0.048   0.040   0.026   0.025   0.042
  11  3.805   0.303   0.603   0.135   0.690   0.508   0.726   0.269   0.453
              0.031   0.017   0.015   0.020   0.036
  12  3.772   0.281   0.614   0.268   0.675   0.371   0.635   0.260   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.806   0.300   0.603   0.127   0.688   0.548   0.740   0.257   0.417
              0.027   0.015   0.017   0.023   0.043
  14  3.776   0.276   0.616   0.471   0.623   0.227   0.481   0.307   0.649
              0.034   0.031   0.008   0.012   0.041
  15  3.529  -0.074   0.822   0.373   0.284   0.095   0.514   0.571   0.789
              0.017   0.028   0.034   0.032   0.046
  16  3.943   0.408   0.562   0.454   0.492   0.600   0.479   0.442   0.329
              0.031   0.049   0.040   0.023   0.033
  17  3.800   0.302   0.608   0.444   0.281   0.596   0.513   0.601   0.326
              0.036   0.036   0.024   0.011   0.023
  18  3.785   0.298   0.612   0.326   0.367   0.583   0.596   0.539   0.332
              0.033   0.042   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.363   0.401   0.630   0.570   0.516   0.316
              0.030   0.042   0.023   0.012   0.016
  20  3.811   0.302   0.601   0.472   0.294   0.604   0.491   0.593   0.331
              0.033   0.037   0.023   0.011   0.021
  21  3.891   0.374   0.590   0.270   0.441   0.577   0.609   0.491   0.349
              0.045   0.046   0.043   0.023   0.032
  22  3.938   0.406   0.569   0.454   0.508   0.551   0.479   0.412   0.380
              0.036   0.046   0.035   0.024   0.040
  23  3.787   0.303   0.615   0.410   0.429   0.413   0.531   0.470   0.481
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.383   0.409   0.512   0.552   0.489   0.412
              0.037   0.036   0.019   0.012   0.028
  25  3.823   0.296   0.603   0.423   0.439   0.535   0.523   0.476   0.402
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.488   0.441   0.511   0.435   0.467
              0.035   0.035   0.020   0.012   0.023
  27  3.892   0.373   0.590   0.280   0.510   0.505   0.597   0.424   0.423
              0.044   0.042   0.038   0.022   0.044
  30  3.380  -0.157   0.882   0.106   0.215   0.169   0.745   0.633   0.683
              0.009   0.013   0.038   0.016   0.028
  31  3.380  -0.158   0.882   0.124   0.232   0.133   0.724   0.616   0.723
              0.008   0.013   0.033   0.025   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.241   0.851   0.286   0.031   0.036   0.037
  34  1.239   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.034   0.025
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.178   0.754   0.338   0.023   0.024   0.039
  41  1.237   0.848   0.287   0.025   0.040   0.037
  42  1.238   0.837   0.296   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.826   0.300   0.028   0.036   0.040
  46  1.232   0.833   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.176   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.728   0.349   0.032   0.032   0.035
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.626   0.330   0.733   0.754   0.821   0.381   0.449   0.420   0.614
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.388   1.362   1.653   0.965   0.045   0.038   0.126
              0.083   0.033   0.030   0.050   0.061
  28  6.073   1.250   0.372   1.072   1.414   1.562   0.093   0.050   0.015
              0.050   0.055   0.045   0.035   0.059
  29  6.075   1.250   0.372   0.986   1.375   1.694   0.113   0.037   0.004
              0.049   0.066   0.050   0.029   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    154
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72716214   10.26325352    8.97224499   1       1  C
    0.61792661    8.87200609    9.08849850   1       2  C
   -0.41457168   11.09679998    8.88144482   1       3  C
   -0.65861415    8.26107975    9.16275393   1       4  C
   -1.70352441   10.48486077    8.79298220   1       5  C
   -1.80765794    9.07653454    8.99417885   1       6  C
   -2.86730730   11.22937660    8.47870449   3       7  N
   -4.08821726   10.96390851    9.12808578   1       8  C
   -3.40651439    8.28965093    8.89356550   4       9  S
   -4.44131736    9.62382931    9.44710927   1      10  C
   -5.00322372   11.99946045    9.44109495   1      11  C
   -6.23970492   11.70442739   10.05128722   1      12  C
   -5.66163337    9.34171163   10.09149341   1      13  C
   -6.57100614   10.37721976   10.38208174   1      14  C
   -2.81462194   12.33541745    7.52856871   1      15  C
   -0.77241654    6.78758485    9.38263378   1      16  C
   -0.17818582    5.86857977    8.48901951   1      17  C
   -1.45096172    6.27212929   10.51679727   1      18  C
   -0.25417851    4.47829037    8.70558293   1      19  C
   -1.52021355    4.89428624   10.75075336   1      20  C
   -0.92832452    3.97556447    9.84258285   1      21  C
   -0.22812452   12.57475186    8.95995641   1      22  C
   -0.95345413   13.34493393    9.90074811   1      23  C
    0.73552620   13.24275045    8.16523094   1      24  C
   -0.73485735   14.72640289   10.04719132   1      25  C
    0.96156725   14.62013588    8.29858482   1      26  C
    0.23338785   15.38284912    9.24899995   1      27  C
    0.63146188   17.11047903    9.34199412   4      28  S
   -1.09331419    2.25528080   10.24415403   4      29  S
   -0.42135223   17.70700257   10.69331698   1      30  C
   -0.34648503    1.42915603    8.81483711   1      31  C
    1.72355213   10.73684843    9.02592170   2      32  H
    1.52040988    8.24790079    9.19712727   2      33  H
   -4.74668288   13.04430537    9.20016859   2      34  H
   -6.94453583   12.52572207   10.27191405   2      35  H
   -5.90605570    8.29151342   10.33464036   2      36  H
   -7.53488170   10.14413933   10.86668361   2      37  H
   -1.93661010   12.19969451    6.86490531   2      38  H
   -2.72283307   13.34557031    7.99907506   2      39  H
   -3.73830005   12.31495464    6.90922465   2      40  H
    0.35047610    6.24822794    7.59304454   2      41  H
   -1.91663829    6.97339926   11.23412121   2      42  H
    0.21646679    3.79981422    7.97505617   2      43  H
   -2.03925193    4.51613669   11.65128584   2      44  H
   -1.69838144   12.84396759   10.54896438   2      45  H
    1.31304505   12.67207653    7.41407475   2      46  H
   -1.31607050   15.28396965   10.80233053   2      47  H
    1.71592702   15.12099933    7.66310327   2      48  H
   -1.50245939   17.60965576   10.45321063   2      49  H
   -0.19635884   17.19650219   11.65567330   2      50  H
   -0.18191153   18.78537164   10.80386057   2      51  H
    0.73206907    1.67354859    8.70341433   2      52  H
   -0.89042248    1.66622622    7.87490264   2      53  H
   -0.43976453    0.33997575    9.01332916   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   155
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      59:  158    1:   37   52:  180
           5       1:   58    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      13:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     172:  180    1:   25   53:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     144:  158   38:   51   52:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   12   52:   91   55:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54468

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2019    -5649.2037    -5649.2037  0.00337 -3.1689
   scf:    2    -5649.2031    -5649.2009    -5649.2009  0.00297 -3.1133
   scf:    3    -5649.2017    -5649.2021    -5649.2021  0.00186 -3.1388
   scf:    4    -5649.2016    -5649.2014    -5649.2014  0.00062 -3.1581
   scf:    5    -5649.2015    -5649.2014    -5649.2014  0.00017 -3.1557
   scf:    6    -5649.2015    -5649.2014    -5649.2014  0.00013 -3.1550
   scf:    7    -5649.2015    -5649.2014    -5649.2014  0.00005 -3.1556

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005252
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2015

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.006345    0.022849    0.023303
----------------------------------------
   Max    0.141621
   Res    0.035516    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.141621    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.00        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2430
Target enthalpy (eV/cell)    -5649.2015
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.422   0.746   0.166   0.528   0.197   0.707
              0.042   0.032   0.004   0.014   0.037
   2  3.804   0.295   0.608   0.366   0.757   0.221   0.567   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.986   0.437   0.547   0.455   0.710   0.455   0.477   0.247   0.491
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.430   0.549   0.472   0.689   0.494   0.464   0.248   0.464
              0.054   0.029   0.008   0.038   0.048
   5  4.146   0.519   0.492   0.559   0.736   0.589   0.409   0.243   0.358
              0.064   0.037   0.015   0.056   0.069
   6  3.942   0.396   0.580   0.380   0.705   0.265   0.557   0.268   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.511   0.496   0.493   0.695   0.624   0.489   0.255   0.307
              0.065   0.042   0.034   0.044   0.056
  10  3.906   0.371   0.589   0.317   0.601   0.398   0.575   0.349   0.525
              0.048   0.040   0.026   0.025   0.042
  11  3.805   0.303   0.603   0.134   0.690   0.508   0.727   0.269   0.452
              0.031   0.017   0.015   0.020   0.036
  12  3.772   0.282   0.613   0.268   0.675   0.371   0.635   0.260   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.806   0.299   0.603   0.127   0.688   0.548   0.741   0.257   0.416
              0.027   0.015   0.017   0.023   0.043
  14  3.776   0.276   0.616   0.471   0.620   0.230   0.481   0.310   0.647
              0.034   0.031   0.008   0.012   0.041
  15  3.529  -0.075   0.822   0.373   0.285   0.094   0.514   0.570   0.790
              0.017   0.028   0.034   0.032   0.046
  16  3.944   0.408   0.562   0.454   0.493   0.600   0.479   0.441   0.330
              0.031   0.049   0.040   0.023   0.033
  17  3.800   0.303   0.607   0.443   0.287   0.592   0.513   0.596   0.330
              0.036   0.036   0.023   0.011   0.023
  18  3.785   0.298   0.612   0.326   0.368   0.582   0.597   0.538   0.334
              0.033   0.042   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.364   0.403   0.627   0.569   0.514   0.319
              0.030   0.042   0.023   0.012   0.017
  20  3.812   0.302   0.600   0.471   0.297   0.602   0.491   0.590   0.334
              0.034   0.037   0.022   0.011   0.021
  21  3.891   0.374   0.590   0.270   0.442   0.575   0.609   0.490   0.351
              0.045   0.046   0.043   0.023   0.032
  22  3.938   0.406   0.569   0.454   0.508   0.550   0.479   0.411   0.381
              0.036   0.046   0.034   0.024   0.041
  23  3.787   0.303   0.615   0.410   0.430   0.412   0.531   0.469   0.482
              0.035   0.036   0.022   0.015   0.026
  24  3.800   0.309   0.604   0.383   0.411   0.509   0.552   0.487   0.415
              0.037   0.036   0.019   0.012   0.028
  25  3.823   0.296   0.603   0.422   0.442   0.533   0.524   0.474   0.403
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.439   0.492   0.438   0.511   0.432   0.469
              0.035   0.035   0.020   0.012   0.023
  27  3.892   0.374   0.589   0.280   0.512   0.504   0.597   0.423   0.424
              0.044   0.042   0.038   0.021   0.044
  30  3.380  -0.156   0.882   0.106   0.215   0.168   0.745   0.633   0.684
              0.009   0.013   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.124   0.231   0.132   0.723   0.617   0.723
              0.008   0.013   0.033   0.024   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.241   0.850   0.286   0.031   0.036   0.037
  34  1.239   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.033   0.025
  37  1.240   0.863   0.274   0.022   0.039   0.043
  38  1.178   0.736   0.352   0.024   0.025   0.042
  39  1.181   0.729   0.358   0.029   0.029   0.036
  40  1.178   0.754   0.338   0.023   0.024   0.039
  41  1.237   0.848   0.287   0.025   0.040   0.037
  42  1.238   0.837   0.296   0.033   0.035   0.037
  43  1.245   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.826   0.300   0.028   0.036   0.040
  46  1.232   0.834   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.729   0.348   0.034   0.034   0.031
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.177   0.730   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.627   0.331   0.732   0.757   0.819   0.381   0.447   0.420   0.614
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.237   0.388   1.364   1.651   0.965   0.045   0.038   0.126
              0.083   0.033   0.030   0.050   0.062
  28  6.073   1.250   0.371   1.072   1.411   1.564   0.093   0.050   0.015
              0.050   0.055   0.045   0.035   0.059
  29  6.075   1.249   0.372   0.985   1.377   1.691   0.114   0.037   0.004
              0.049   0.066   0.050   0.029   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    155
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72707811   10.26474008    8.97276507   1       1  C
    0.61732555    8.87387219    9.08783507   1       2  C
   -0.41659505   11.09679446    8.88094451   1       3  C
   -0.65748686    8.26180926    9.16048140   1       4  C
   -1.70419780   10.48248527    8.79207066   1       5  C
   -1.80697457    9.07609032    8.99299056   1       6  C
   -2.86621416   11.22903041    8.47844262   3       7  N
   -4.08900675   10.96259976    9.12521245   1       8  C
   -3.40555348    8.28590833    8.89565230   4       9  S
   -4.44084844    9.62291637    9.44602855   1      10  C
   -5.00539094   11.99660873    9.43713123   1      11  C
   -6.24227305   11.70098956   10.04467152   1      12  C
   -5.66227249    9.33892518   10.08742268   1      13  C
   -6.57353642   10.37464012   10.37633713   1      14  C
   -2.81415028   12.33598936    7.53096039   1      15  C
   -0.77041090    6.78779716    9.38213634   1      16  C
   -0.18077122    5.86798760    8.48673377   1      17  C
   -1.44288986    6.27334907   10.52091526   1      18  C
   -0.25710952    4.47890442    8.70551708   1      19  C
   -1.51196569    4.89507961   10.75602133   1      20  C
   -0.92473836    3.97542705    9.84599127   1      21  C
   -0.22918362   12.57409470    8.96150199   1      22  C
   -0.95260564   13.34440228    9.90442656   1      23  C
    0.73205936   13.24367956    8.16283170   1      24  C
   -0.73052511   14.72555609   10.05199645   1      25  C
    0.95968693   14.62073586    8.29837568   1      26  C
    0.23617340   15.38292821    9.25238995   1      27  C
    0.63569295   17.10953575    9.34622149   4      28  S
   -1.09024542    2.25508177   10.24902072   4      29  S
   -0.42117652   17.70747671   10.69400332   1      30  C
   -0.34878690    1.42895109    8.81506595   1      31  C
    1.72261714   10.73989942    9.02835313   2      32  H
    1.52122898    8.24956721    9.19687295   2      33  H
   -4.74828834   13.04191793    9.19454826   2      34  H
   -6.94700972   12.52256410   10.26456889   2      35  H
   -5.90700016    8.28927414   10.33312770   2      36  H
   -7.54010019   10.14073736   10.85562394   2      37  H
   -1.93761700   12.19949651    6.86402203   2      38  H
   -2.71940070   13.34468471    8.00161264   2      39  H
   -3.73933803   12.31634096    6.91220822   2      40  H
    0.33943374    6.24538224    7.58615626   2      41  H
   -1.90673724    6.97471176   11.23867285   2      42  H
    0.20792718    3.79778702    7.97309893   2      43  H
   -2.02679172    4.51865418   11.65949517   2      44  H
   -1.69591360   12.84376915   10.55426105   2      45  H
    1.30456164   12.67265175    7.40817544   2      46  H
   -1.30878325   15.28202782   10.81001494   2      47  H
    1.71111687   15.12012426    7.65829995   2      48  H
   -1.50120519   17.60375328   10.45303418   2      49  H
   -0.19480405   17.20065026   11.65737727   2      50  H
   -0.18678021   18.78744303   10.80055078   2      51  H
    0.72926366    1.67445811    8.70183837   2      52  H
   -0.89490762    1.66913794    7.87732170   2      53  H
   -0.44287144    0.34023298    9.01248193   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   156
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      59:  158    1:   37   52:  180
           5       1:   58    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      13:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     172:  180    1:   25   53:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     144:  158   38:   51   52:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   12   52:   91   55:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54542

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2028    -5649.1981    -5649.1981  0.00323 -3.1273
   scf:    2    -5649.2039    -5649.2018    -5649.2018  0.00270 -3.1812
   scf:    3    -5649.2026    -5649.2007    -5649.2007  0.00178 -3.1566
   scf:    4    -5649.2024    -5649.2021    -5649.2021  0.00058 -3.1379
   scf:    5    -5649.2024    -5649.2022    -5649.2022  0.00015 -3.1409
   scf:    6    -5649.2024    -5649.2023    -5649.2023  0.00012 -3.1410
   scf:    7    -5649.2024    -5649.2024    -5649.2024  0.00006 -3.1405

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005591
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2024

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.003382    0.016812    0.021337
----------------------------------------
   Max    0.047530
   Res    0.012505    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.047530    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.01        0.00       -0.00        0.00       -0.00
(Free)E + p*V (eV/cell)    -5649.2406
Target enthalpy (eV/cell)    -5649.2024
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.421   0.746   0.166   0.528   0.196   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.367   0.756   0.221   0.567   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.709   0.455   0.477   0.247   0.491
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.430   0.550   0.471   0.688   0.494   0.465   0.249   0.465
              0.054   0.028   0.008   0.038   0.048
   5  4.147   0.519   0.493   0.559   0.736   0.589   0.409   0.244   0.358
              0.064   0.037   0.015   0.056   0.069
   6  3.942   0.396   0.580   0.380   0.705   0.265   0.557   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.510   0.496   0.493   0.695   0.624   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.056
  10  3.906   0.371   0.588   0.317   0.602   0.399   0.575   0.348   0.525
              0.048   0.040   0.026   0.025   0.042
  11  3.805   0.303   0.603   0.135   0.690   0.508   0.726   0.269   0.453
              0.031   0.017   0.015   0.020   0.036
  12  3.772   0.281   0.614   0.268   0.675   0.371   0.635   0.260   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.805   0.300   0.603   0.127   0.688   0.548   0.740   0.257   0.417
              0.027   0.015   0.017   0.023   0.043
  14  3.776   0.276   0.616   0.471   0.622   0.227   0.481   0.307   0.648
              0.034   0.031   0.008   0.012   0.041
  15  3.529  -0.074   0.822   0.373   0.284   0.095   0.514   0.571   0.789
              0.017   0.028   0.034   0.032   0.046
  16  3.944   0.408   0.562   0.454   0.492   0.600   0.479   0.442   0.329
              0.031   0.049   0.040   0.023   0.033
  17  3.800   0.302   0.608   0.444   0.281   0.596   0.513   0.601   0.327
              0.036   0.036   0.024   0.011   0.023
  18  3.785   0.298   0.612   0.326   0.367   0.583   0.596   0.539   0.332
              0.033   0.042   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.363   0.401   0.630   0.570   0.516   0.316
              0.030   0.042   0.023   0.012   0.016
  20  3.811   0.302   0.601   0.472   0.294   0.604   0.491   0.593   0.331
              0.033   0.037   0.023   0.011   0.021
  21  3.891   0.374   0.590   0.270   0.441   0.577   0.609   0.491   0.349
              0.045   0.046   0.043   0.023   0.032
  22  3.938   0.406   0.569   0.454   0.508   0.551   0.479   0.412   0.380
              0.036   0.046   0.035   0.024   0.040
  23  3.787   0.303   0.615   0.410   0.429   0.413   0.531   0.470   0.481
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.603   0.383   0.409   0.512   0.552   0.489   0.412
              0.037   0.036   0.019   0.012   0.028
  25  3.823   0.296   0.603   0.423   0.439   0.535   0.523   0.476   0.402
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.488   0.441   0.511   0.435   0.467
              0.035   0.035   0.020   0.012   0.023
  27  3.892   0.373   0.590   0.280   0.510   0.505   0.597   0.424   0.423
              0.044   0.042   0.038   0.022   0.044
  30  3.380  -0.157   0.882   0.106   0.215   0.169   0.745   0.633   0.683
              0.009   0.013   0.038   0.016   0.028
  31  3.380  -0.158   0.882   0.124   0.232   0.133   0.724   0.616   0.723
              0.008   0.013   0.033   0.025   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.240   0.851   0.286   0.031   0.036   0.037
  34  1.239   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.034   0.025
  37  1.240   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.178   0.754   0.338   0.023   0.024   0.039
  41  1.237   0.848   0.287   0.025   0.040   0.037
  42  1.238   0.837   0.296   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.826   0.300   0.028   0.036   0.040
  46  1.231   0.833   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.177   0.729   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.031
  51  1.172   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.728   0.349   0.032   0.032   0.035
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.626   0.330   0.733   0.754   0.821   0.381   0.449   0.420   0.614
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.388   1.362   1.653   0.965   0.045   0.038   0.126
              0.083   0.033   0.030   0.050   0.061
  28  6.073   1.250   0.372   1.072   1.414   1.562   0.093   0.050   0.015
              0.050   0.055   0.045   0.035   0.059
  29  6.075   1.250   0.372   0.986   1.376   1.694   0.113   0.037   0.004
              0.049   0.066   0.050   0.029   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   64.  Mean atomic displacement =    0.0079

                     ====================================
                        Begin CG opt. move =    156
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72773472   10.26358633    8.97210973   1       1  C
    0.61612782    8.87279689    9.08864292   1       2  C
   -0.41575666   11.09676743    8.88092332   1       3  C
   -0.65842323    8.26168967    9.16237264   1       4  C
   -1.70399745   10.48269011    8.79273876   1       5  C
   -1.80770617    9.07703230    8.99365324   1       6  C
   -2.86593687   11.23018725    8.47802481   3       7  N
   -4.08890917   10.96360966    9.12729500   1       8  C
   -3.40607234    8.28844042    8.89460517   4       9  S
   -4.44182444    9.62407377    9.44643791   1      10  C
   -5.00376957   11.99751075    9.44020045   1      11  C
   -6.24009041   11.70308824   10.04846741   1      12  C
   -5.66127974    9.34021539   10.09063571   1      13  C
   -6.57170034   10.37724229   10.38030515   1      14  C
   -2.81444007   12.33619079    7.53019511   1      15  C
   -0.77213894    6.78797845    9.38209887   1      16  C
   -0.17840635    5.86823346    8.48824622   1      17  C
   -1.44803566    6.27332020   10.51844057   1      18  C
   -0.25512951    4.47946962    8.70557539   1      19  C
   -1.51739751    4.89381600   10.75237071   1      20  C
   -0.92740749    3.97522109    9.84365564   1      21  C
   -0.22812724   12.57456886    8.96106606   1      22  C
   -0.95387318   13.34522412    9.90231650   1      23  C
    0.73496021   13.24393780    8.16386649   1      24  C
   -0.73331973   14.72585997   10.04931038   1      25  C
    0.96132851   14.62034328    8.29867796   1      26  C
    0.23455476   15.38320717    9.25016095   1      27  C
    0.63247158   17.11016018    9.34353112   4      28  S
   -1.09233868    2.25505837   10.24597977   4      29  S
   -0.42153867   17.70719471   10.69379238   1      30  C
   -0.34731800    1.42854035    8.81501778   1      31  C
    1.72343126   10.73850876    9.02615511   2      32  H
    1.52109731    8.24802492    9.19727393   2      33  H
   -4.74724827   13.04406524    9.19866471   2      34  H
   -6.94549383   12.52457495   10.26951883   2      35  H
   -5.90622640    8.29082633   10.33410500   2      36  H
   -7.53661828   10.14302619   10.86324090   2      37  H
   -1.93680553   12.19952822    6.86440610   2      38  H
   -2.72158936   13.34427954    7.99989297   2      39  H
   -3.73908554   12.31535214    6.91006741   2      40  H
    0.34629845    6.24737603    7.59126207   2      41  H
   -1.91328388    6.97344386   11.23495430   2      42  H
    0.21380642    3.79875178    7.97448805   2      43  H
   -2.03540392    4.51652140   11.65355438   2      44  H
   -1.69710003   12.84418813   10.55016845   2      45  H
    1.30994338   12.67235437    7.41228852   2      46  H
   -1.31351177   15.28291848   10.80457280   2      47  H
    1.71419342   15.12047075    7.66182628   2      48  H
   -1.50231930   17.60774117   10.45308236   2      49  H
   -0.19559595   17.19769442   11.65593086   2      50  H
   -0.18332919   18.78635449   10.80253920   2      51  H
    0.73150202    1.67366714    8.70314684   2      52  H
   -0.89184221    1.66710073    7.87528138   2      53  H
   -0.44098856    0.34001126    9.01323479   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   157
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      59:  158    1:   37   52:  180
           5       1:   58    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      13:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     172:  180    1:   25   53:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     144:  158   38:   51   52:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   12   52:   91   55:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54500

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2030    -5649.2067    -5649.2067  0.00230 -3.1450
   scf:    2    -5649.2036    -5649.2025    -5649.2025  0.00265 -3.1107
   scf:    3    -5649.2029    -5649.2043    -5649.2043  0.00110 -3.1272
   scf:    4    -5649.2028    -5649.2028    -5649.2028  0.00030 -3.1372
   scf:    5    -5649.2028    -5649.2027    -5649.2027  0.00011 -3.1367
   scf:    6    -5649.2028    -5649.2027    -5649.2027  0.00009 -3.1365

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008530
SCF cycle converged after    6 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2028

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.008746    0.021472    0.024642
----------------------------------------
   Max    0.045277
   Res    0.012973    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.045277    constrained

Stress-tensor-Voigt (kbar):        0.01       -0.01        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2201
Target enthalpy (eV/cell)    -5649.2028
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.295   0.609   0.421   0.747   0.166   0.528   0.196   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.367   0.756   0.221   0.566   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.710   0.455   0.477   0.246   0.491
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.430   0.550   0.471   0.688   0.494   0.465   0.249   0.464
              0.054   0.029   0.008   0.038   0.048
   5  4.146   0.519   0.493   0.559   0.736   0.589   0.409   0.244   0.359
              0.064   0.037   0.015   0.055   0.069
   6  3.942   0.395   0.580   0.380   0.704   0.264   0.557   0.269   0.610
              0.050   0.035   0.007   0.040   0.049
   8  4.111   0.509   0.497   0.493   0.695   0.623   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.056
  10  3.905   0.371   0.589   0.317   0.601   0.398   0.575   0.349   0.525
              0.048   0.040   0.026   0.025   0.042
  11  3.805   0.304   0.602   0.134   0.690   0.508   0.726   0.270   0.453
              0.031   0.017   0.015   0.020   0.036
  12  3.772   0.282   0.613   0.269   0.674   0.371   0.635   0.261   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.805   0.299   0.603   0.127   0.689   0.548   0.741   0.257   0.416
              0.027   0.015   0.017   0.023   0.043
  14  3.776   0.277   0.616   0.471   0.621   0.229   0.481   0.309   0.647
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.075   0.822   0.372   0.284   0.095   0.515   0.571   0.788
              0.017   0.028   0.034   0.032   0.046
  16  3.944   0.408   0.562   0.454   0.493   0.600   0.479   0.442   0.330
              0.031   0.049   0.040   0.023   0.033
  17  3.800   0.301   0.608   0.443   0.284   0.593   0.513   0.598   0.329
              0.036   0.036   0.024   0.011   0.023
  18  3.785   0.298   0.612   0.326   0.367   0.582   0.596   0.538   0.333
              0.033   0.042   0.025   0.014   0.018
  19  3.816   0.290   0.605   0.363   0.403   0.628   0.570   0.514   0.318
              0.030   0.042   0.023   0.012   0.017
  20  3.811   0.302   0.600   0.471   0.297   0.603   0.491   0.591   0.333
              0.033   0.037   0.022   0.011   0.021
  21  3.891   0.373   0.590   0.270   0.442   0.576   0.609   0.490   0.350
              0.045   0.046   0.043   0.023   0.032
  22  3.938   0.406   0.569   0.454   0.508   0.551   0.479   0.411   0.380
              0.036   0.046   0.034   0.024   0.040
  23  3.786   0.302   0.615   0.409   0.430   0.412   0.532   0.470   0.482
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.308   0.604   0.382   0.411   0.510   0.553   0.487   0.414
              0.037   0.036   0.019   0.012   0.028
  25  3.823   0.296   0.603   0.422   0.441   0.533   0.524   0.474   0.403
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.302   0.600   0.439   0.490   0.439   0.512   0.434   0.469
              0.035   0.035   0.020   0.012   0.023
  27  3.892   0.374   0.589   0.280   0.511   0.504   0.597   0.423   0.423
              0.044   0.042   0.038   0.021   0.044
  30  3.380  -0.157   0.882   0.106   0.215   0.169   0.745   0.633   0.684
              0.009   0.013   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.124   0.232   0.133   0.724   0.617   0.722
              0.008   0.013   0.033   0.024   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.240   0.850   0.286   0.031   0.036   0.037
  34  1.238   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.034   0.025
  37  1.239   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.178   0.754   0.337   0.023   0.024   0.039
  41  1.237   0.848   0.287   0.025   0.040   0.037
  42  1.239   0.837   0.296   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.826   0.300   0.028   0.036   0.040
  46  1.232   0.834   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.032
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.627   0.332   0.732   0.755   0.821   0.383   0.448   0.420   0.613
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.237   0.388   1.363   1.652   0.965   0.045   0.038   0.126
              0.083   0.033   0.030   0.050   0.062
  28  6.072   1.250   0.372   1.072   1.412   1.564   0.093   0.050   0.015
              0.050   0.055   0.045   0.035   0.059
  29  6.075   1.249   0.372   0.985   1.377   1.692   0.113   0.037   0.004
              0.049   0.066   0.050   0.029   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    157
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72765072   10.26373394    8.97219357   1       1  C
    0.61628106    8.87293446    9.08853956   1       2  C
   -0.41586392   11.09677089    8.88092603   1       3  C
   -0.65830343    8.26170497    9.16213068   1       4  C
   -1.70402309   10.48266390    8.79265329   1       5  C
   -1.80761257    9.07691178    8.99356846   1       6  C
   -2.86597234   11.23003924    8.47807827   3       7  N
   -4.08892165   10.96348046    9.12702856   1       8  C
   -3.40600595    8.28811647    8.89473913   4       9  S
   -4.44169957    9.62392570    9.44638554   1      10  C
   -5.00397701   11.99739535    9.43980778   1      11  C
   -6.24036965   11.70281974   10.04798177   1      12  C
   -5.66140675    9.34005032   10.09022464   1      13  C
   -6.57193524   10.37690937   10.37979749   1      14  C
   -2.81440300   12.33616502    7.53029301   1      15  C
   -0.77191786    6.78795526    9.38210366   1      16  C
   -0.17870891    5.86820201    8.48805272   1      17  C
   -1.44737731    6.27332390   10.51875718   1      18  C
   -0.25538283    4.47939731    8.70556793   1      19  C
   -1.51670257    4.89397767   10.75283776   1      20  C
   -0.92706600    3.97524744    9.84395445   1      21  C
   -0.22826239   12.57450820    8.96112183   1      22  C
   -0.95371101   13.34511898    9.90258646   1      23  C
    0.73458908   13.24390476    8.16373410   1      24  C
   -0.73296219   14.72582109   10.04965403   1      25  C
    0.96111849   14.62039351    8.29863928   1      26  C
    0.23476184   15.38317148    9.25044613   1      27  C
    0.63288372   17.11008029    9.34387532   4      28  S
   -1.09207087    2.25506137   10.24636882   4      29  S
   -0.42149233   17.70723079   10.69381937   1      30  C
   -0.34750593    1.42859290    8.81502394   1      31  C
    1.72332710   10.73868668    9.02643632   2      32  H
    1.52111416    8.24822224    9.19722263   2      33  H
   -4.74738133   13.04379052    9.19813806   2      34  H
   -6.94568777   12.52431769   10.26888554   2      35  H
   -5.90632539    8.29062775   10.33397996   2      36  H
   -7.53706375   10.14273336   10.86226640   2      37  H
   -1.93690935   12.19952417    6.86435696   2      38  H
   -2.72130934   13.34433138    8.00011298   2      39  H
   -3.73911784   12.31547865    6.91034130   2      40  H
    0.34542019    6.24712094    7.59060885   2      41  H
   -1.91244631    6.97360607   11.23543004   2      42  H
    0.21305424    3.79862835    7.97431033   2      43  H
   -2.03430209    4.51679426   11.65431443   2      44  H
   -1.69694824   12.84413452   10.55069205   2      45  H
    1.30925485   12.67239241    7.41176230   2      46  H
   -1.31290681   15.28280453   10.80526906   2      47  H
    1.71379981   15.12042642    7.66137513   2      48  H
   -1.50217676   17.60723096   10.45307620   2      49  H
   -0.19549464   17.19807259   11.65611591   2      50  H
   -0.18377071   18.78649376   10.80228480   2      51  H
    0.73121564    1.67376833    8.70297944   2      52  H
   -0.89223439    1.66736136    7.87554242   2      53  H
   -0.44122946    0.34003963    9.01313847   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   158
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      59:  158    1:   37   52:  180
           5       1:   58    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      13:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     172:  180    1:   25   53:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     144:  158   38:   51   52:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   12   52:   91   55:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54497

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2028    -5649.2023    -5649.2023  0.00028 -3.1359
   scf:    2    -5649.2028    -5649.2028    -5649.2028  0.00062 -3.1387
   scf:    3    -5649.2028    -5649.2025    -5649.2025  0.00016 -3.1371
   scf:    4    -5649.2028    -5649.2028    -5649.2028  0.00004 -3.1375

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00004113
SCF cycle converged after    4 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2028

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.007569    0.022617    0.025487
----------------------------------------
   Max    0.037984
   Res    0.011159    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.037984    constrained

Stress-tensor-Voigt (kbar):        0.01       -0.01        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2200
Target enthalpy (eV/cell)    -5649.2028
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.295   0.609   0.421   0.747   0.166   0.528   0.196   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.367   0.756   0.221   0.566   0.197   0.667
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.710   0.455   0.477   0.246   0.491
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.430   0.550   0.471   0.688   0.494   0.465   0.249   0.464
              0.054   0.029   0.008   0.038   0.048
   5  4.147   0.519   0.493   0.559   0.736   0.589   0.409   0.244   0.359
              0.064   0.037   0.015   0.055   0.069
   6  3.942   0.395   0.580   0.380   0.704   0.265   0.557   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.111   0.509   0.497   0.493   0.695   0.623   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.056
  10  3.906   0.371   0.589   0.317   0.601   0.398   0.575   0.349   0.525
              0.048   0.040   0.026   0.025   0.042
  11  3.805   0.304   0.602   0.134   0.690   0.508   0.726   0.270   0.453
              0.031   0.017   0.015   0.020   0.036
  12  3.772   0.282   0.613   0.269   0.674   0.371   0.635   0.261   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.805   0.299   0.603   0.127   0.688   0.548   0.741   0.257   0.416
              0.027   0.015   0.017   0.023   0.043
  14  3.776   0.277   0.616   0.471   0.621   0.229   0.481   0.309   0.647
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.075   0.822   0.372   0.284   0.095   0.515   0.571   0.788
              0.017   0.028   0.034   0.032   0.046
  16  3.944   0.408   0.562   0.454   0.493   0.600   0.479   0.442   0.329
              0.031   0.049   0.040   0.023   0.033
  17  3.800   0.301   0.608   0.443   0.284   0.593   0.513   0.598   0.329
              0.036   0.036   0.024   0.011   0.023
  18  3.785   0.298   0.612   0.326   0.367   0.582   0.596   0.538   0.333
              0.033   0.042   0.025   0.014   0.018
  19  3.815   0.290   0.605   0.363   0.402   0.628   0.570   0.514   0.318
              0.030   0.042   0.023   0.012   0.017
  20  3.811   0.302   0.601   0.471   0.296   0.603   0.491   0.591   0.333
              0.033   0.037   0.022   0.011   0.021
  21  3.891   0.373   0.590   0.270   0.442   0.576   0.609   0.490   0.350
              0.045   0.046   0.043   0.023   0.032
  22  3.938   0.406   0.569   0.454   0.508   0.551   0.479   0.411   0.380
              0.036   0.046   0.034   0.024   0.040
  23  3.786   0.303   0.615   0.410   0.430   0.412   0.532   0.470   0.482
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.604   0.382   0.410   0.510   0.553   0.488   0.414
              0.037   0.036   0.019   0.012   0.028
  25  3.823   0.296   0.603   0.422   0.441   0.533   0.524   0.474   0.403
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.302   0.600   0.439   0.490   0.439   0.512   0.434   0.468
              0.035   0.035   0.020   0.012   0.023
  27  3.892   0.374   0.590   0.280   0.511   0.504   0.597   0.423   0.423
              0.044   0.042   0.038   0.021   0.044
  30  3.380  -0.157   0.882   0.106   0.215   0.169   0.745   0.633   0.684
              0.009   0.013   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.124   0.232   0.133   0.724   0.617   0.723
              0.008   0.013   0.033   0.025   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.240   0.850   0.286   0.031   0.036   0.037
  34  1.238   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.034   0.025
  37  1.239   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.178   0.754   0.337   0.023   0.024   0.039
  41  1.237   0.848   0.287   0.025   0.040   0.037
  42  1.239   0.837   0.296   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.826   0.300   0.028   0.036   0.040
  46  1.232   0.834   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.032
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.176   0.730   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.029   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.627   0.332   0.732   0.755   0.821   0.382   0.448   0.420   0.613
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.237   0.388   1.363   1.652   0.965   0.045   0.038   0.126
              0.083   0.033   0.030   0.050   0.062
  28  6.072   1.250   0.372   1.072   1.412   1.563   0.093   0.050   0.015
              0.050   0.055   0.045   0.035   0.059
  29  6.075   1.249   0.372   0.985   1.376   1.692   0.113   0.037   0.004
              0.049   0.066   0.050   0.029   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   65.  Mean atomic displacement =    0.0069

                     ====================================
                        Begin CG opt. move =    158
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72799357   10.26300975    8.97135962   1       1  C
    0.61540747    8.87210174    9.08964078   1       2  C
   -0.41543544   11.09664866    8.88056321   1       3  C
   -0.66005198    8.26235462    9.16360923   1       4  C
   -1.70407111   10.48275981    8.79285319   1       5  C
   -1.80787126    9.07778193    8.99429035   1       6  C
   -2.86545971   11.23062433    8.47847706   3       7  N
   -4.08785312   10.96494520    9.12777089   1       8  C
   -3.40671539    8.28960713    8.89405327   4       9  S
   -4.44234924    9.62561662    9.44655999   1      10  C
   -5.00253681   11.99907071    9.44272686   1      11  C
   -6.23902422   11.70463583   10.05099004   1      12  C
   -5.66067753    9.34172943   10.09312839   1      13  C
   -6.57010706   10.37884586   10.38376297   1      14  C
   -2.81477157   12.33615732    7.52966462   1      15  C
   -0.77352533    6.78779710    9.38160696   1      16  C
   -0.17627687    5.86923427    8.48980126   1      17  C
   -1.45111540    6.27203566   10.51644010   1      18  C
   -0.25371545    4.48026212    8.70575277   1      19  C
   -1.52138274    4.89352481   10.74940707   1      20  C
   -0.92903514    3.97482639    9.84133872   1      21  C
   -0.22693693   12.57467937    8.96131965   1      22  C
   -0.95484107   13.34555598    9.90022283   1      23  C
    0.73699524   13.24393835    8.16448555   1      24  C
   -0.73430735   14.72678356   10.04702575   1      25  C
    0.96248210   14.62143871    8.29992924   1      26  C
    0.23344242   15.38333373    9.24893788   1      27  C
    0.62984807   17.11052338    9.34164803   4      28  S
   -1.09410538    2.25472542   10.24439843   4      29  S
   -0.42224043   17.70734368   10.69384591   1      30  C
   -0.34592510    1.42772600    8.81420450   1      31  C
    1.72431137   10.73806692    9.02400780   2      32  H
    1.52040432    8.24696232    9.19773734   2      33  H
   -4.74650150   13.04529133    9.20207091   2      34  H
   -6.94392763   12.52555526   10.27295255   2      35  H
   -5.90576553    8.29136779   10.33517525   2      36  H
   -7.53403784   10.14490225   10.86872956   2      37  H
   -1.93624542   12.19960995    6.86447319   2      38  H
   -2.72286709   13.34393999    7.99903994   2      39  H
   -3.73915066   12.31452125    6.90850992   2      40  H
    0.35070146    6.24888274    7.59526473   2      41  H
   -1.91837523    6.97271466   11.23228398   2      42  H
    0.21795288    3.79933132    7.97599815   2      43  H
   -2.04193546    4.51445271   11.64889949   2      44  H
   -1.69820921   12.84440786   10.54731345   2      45  H
    1.31376506   12.67196486    7.41500583   2      46  H
   -1.31707178   15.28339893   10.80078165   2      47  H
    1.71665745   15.12056816    7.66426353   2      48  H
   -1.50315807   17.61063994   10.45321170   2      49  H
   -0.19595500   17.19534145   11.65448508   2      50  H
   -0.18074429   18.78569080   10.80374230   2      51  H
    0.73300047    1.67291913    8.70447136   2      52  H
   -0.88926219    1.66546755    7.87382115   2      53  H
   -0.43990443    0.33970470    9.01401203   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   159
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      59:  158    1:   37   52:  180
           5       1:   58    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      13:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     172:  180    1:   25   53:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     144:  158   38:   51   52:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   12   52:   91   55:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54456

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2033    -5649.2058    -5649.2058  0.00196 -3.1348
   scf:    2    -5649.2040    -5649.2029    -5649.2029  0.00239 -3.1521
   scf:    3    -5649.2033    -5649.2042    -5649.2042  0.00084 -3.1434
   scf:    4    -5649.2032    -5649.2032    -5649.2032  0.00037 -3.1392
   scf:    5    -5649.2032    -5649.2031    -5649.2031  0.00011 -3.1391
   scf:    6    -5649.2032    -5649.2031    -5649.2031  0.00008 -3.1391

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00007571
SCF cycle converged after    6 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2032

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.009871    0.021955    0.022863
----------------------------------------
   Max    0.041464
   Res    0.011992    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.041464    constrained

Stress-tensor-Voigt (kbar):        0.01       -0.01        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2044
Target enthalpy (eV/cell)    -5649.2032
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.422   0.747   0.166   0.528   0.196   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.297   0.607   0.367   0.756   0.221   0.566   0.197   0.666
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.547   0.454   0.710   0.455   0.477   0.246   0.490
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.429   0.550   0.471   0.688   0.494   0.465   0.249   0.464
              0.054   0.029   0.008   0.038   0.048
   5  4.146   0.518   0.493   0.560   0.736   0.588   0.409   0.244   0.359
              0.064   0.037   0.015   0.055   0.069
   6  3.942   0.395   0.580   0.380   0.704   0.264   0.558   0.269   0.611
              0.050   0.035   0.007   0.040   0.049
   8  4.112   0.509   0.497   0.493   0.695   0.623   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.056
  10  3.906   0.371   0.589   0.317   0.601   0.399   0.575   0.349   0.524
              0.048   0.041   0.026   0.025   0.042
  11  3.805   0.303   0.603   0.134   0.690   0.508   0.727   0.270   0.452
              0.031   0.017   0.015   0.020   0.036
  12  3.772   0.281   0.614   0.269   0.674   0.371   0.635   0.261   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.806   0.299   0.603   0.127   0.689   0.548   0.741   0.257   0.416
              0.027   0.015   0.017   0.023   0.043
  14  3.776   0.277   0.616   0.471   0.619   0.230   0.481   0.310   0.646
              0.034   0.031   0.008   0.012   0.041
  15  3.529  -0.075   0.822   0.372   0.284   0.096   0.515   0.571   0.788
              0.017   0.028   0.034   0.032   0.046
  16  3.944   0.408   0.562   0.454   0.494   0.600   0.479   0.441   0.330
              0.031   0.049   0.040   0.023   0.033
  17  3.800   0.301   0.608   0.442   0.286   0.591   0.514   0.597   0.331
              0.036   0.036   0.023   0.011   0.023
  18  3.785   0.298   0.612   0.326   0.368   0.581   0.596   0.537   0.334
              0.033   0.042   0.025   0.014   0.018
  19  3.815   0.290   0.605   0.363   0.404   0.626   0.570   0.513   0.319
              0.030   0.042   0.023   0.012   0.017
  20  3.811   0.302   0.600   0.471   0.299   0.601   0.491   0.589   0.334
              0.034   0.037   0.022   0.011   0.021
  21  3.891   0.374   0.590   0.270   0.443   0.576   0.609   0.489   0.351
              0.045   0.046   0.043   0.023   0.032
  22  3.938   0.407   0.568   0.455   0.509   0.550   0.478   0.410   0.380
              0.036   0.046   0.034   0.024   0.040
  23  3.786   0.302   0.615   0.409   0.430   0.412   0.532   0.469   0.482
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.604   0.382   0.412   0.509   0.553   0.486   0.415
              0.037   0.036   0.019   0.012   0.028
  25  3.823   0.296   0.603   0.423   0.442   0.531   0.524   0.473   0.404
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.302   0.600   0.439   0.491   0.437   0.511   0.433   0.470
              0.035   0.035   0.020   0.012   0.023
  27  3.892   0.373   0.590   0.280   0.511   0.503   0.598   0.423   0.424
              0.044   0.042   0.038   0.021   0.044
  30  3.380  -0.157   0.882   0.106   0.215   0.168   0.745   0.632   0.684
              0.009   0.013   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.125   0.232   0.133   0.723   0.617   0.722
              0.008   0.013   0.033   0.024   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.240   0.850   0.286   0.031   0.036   0.037
  34  1.239   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.033   0.025
  37  1.239   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.178   0.754   0.337   0.023   0.024   0.039
  41  1.238   0.848   0.287   0.025   0.040   0.037
  42  1.239   0.837   0.296   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.281   0.025   0.042   0.037
  45  1.230   0.826   0.300   0.028   0.036   0.040
  46  1.232   0.834   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.032
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.177   0.730   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.034   0.029   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.627   0.331   0.732   0.755   0.820   0.382   0.448   0.420   0.613
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.388   1.363   1.652   0.965   0.045   0.038   0.126
              0.083   0.033   0.030   0.050   0.061
  28  6.073   1.250   0.371   1.072   1.411   1.565   0.093   0.050   0.015
              0.050   0.055   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.985   1.377   1.691   0.113   0.037   0.004
              0.049   0.066   0.049   0.029   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    159
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72854213   10.26185104    8.97002530   1       1  C
    0.61400973    8.87076938    9.09140273   1       2  C
   -0.41474986   11.09645310    8.87998268   1       3  C
   -0.66284966    8.26339405    9.16597490   1       4  C
   -1.70414794   10.48291326    8.79317304   1       5  C
   -1.80828517    9.07917416    8.99544539   1       6  C
   -2.86463950   11.23156048    8.47911514   3       7  N
   -4.08614347   10.96728878    9.12895862   1       8  C
   -3.40785048    8.29199217    8.89295590   4       9  S
   -4.44338869    9.62832210    9.44683911   1      10  C
   -5.00023249   12.00175129    9.44739740   1      11  C
   -6.23687153   11.70754157   10.05580328   1      12  C
   -5.65951078    9.34441600   10.09777440   1      13  C
   -6.56718198   10.38194424   10.39010774   1      14  C
   -2.81536130   12.33614500    7.52865920   1      15  C
   -0.77609729    6.78754404    9.38081224   1      16  C
   -0.17238562    5.87088590    8.49259892   1      17  C
   -1.45709634    6.26997447   10.51273278   1      18  C
   -0.25104764    4.48164582    8.70604853   1      19  C
   -1.52887100    4.89280023   10.74391796   1      20  C
   -0.93218577    3.97415271    9.83715353   1      21  C
   -0.22481619   12.57495323    8.96163615   1      22  C
   -0.95664917   13.34625518    9.89644102   1      23  C
    0.74084510   13.24399209    8.16568787   1      24  C
   -0.73645962   14.72832350   10.04282050   1      25  C
    0.96466387   14.62311103    8.30199317   1      26  C
    0.23133135   15.38359333    9.24652469   1      27  C
    0.62499103   17.11123232    9.33808435   4      28  S
   -1.09736060    2.25418791   10.24124580   4      29  S
   -0.42343738   17.70752432   10.69388838   1      30  C
   -0.34339577    1.42633898    8.81289339   1      31  C
    1.72588619   10.73707531    9.02012216   2      32  H
    1.51926859    8.24494646    9.19856086   2      33  H
   -4.74509377   13.04769263    9.20836347   2      34  H
   -6.94111139   12.52753539   10.27945977   2      35  H
   -5.90486976    8.29255187   10.33708772   2      36  H
   -7.52919639   10.14837247   10.87907063   2      37  H
   -1.93518312   12.19974721    6.86465916   2      38  H
   -2.72535948   13.34331378    7.99732308   2      39  H
   -3.73920318   12.31298941    6.90557970   2      40  H
    0.35915148    6.25170162    7.60271416   2      41  H
   -1.92786151    6.97128839   11.22725027   2      42  H
    0.22579069    3.80045609    7.97869865   2      43  H
   -2.05414885    4.51070623   11.64023557   2      44  H
   -1.70022677   12.84484520   10.54190768   2      45  H
    1.32098139   12.67128077    7.42019548   2      46  H
   -1.32373574   15.28434997   10.79360180   2      47  H
    1.72122968   15.12079494    7.66888496   2      48  H
   -1.50472816   17.61609429   10.45342852   2      49  H
   -0.19669158   17.19097164   11.65187575   2      50  H
   -0.17590201   18.78440608   10.80607428   2      51  H
    0.73585620    1.67156040    8.70685842   2      52  H
   -0.88450667    1.66243745    7.87106712   2      53  H
   -0.43778438    0.33916881    9.01540972   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   160
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       9:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  152   50:   59    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     153:  165   50:   59    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  158   41:   49    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  175   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   60:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     176:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    8    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   60:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3      10:  158    1:   36   45:   51
           4      59:  158    1:   37   52:  180
           5       1:   58    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16       1:    9    1:   36   45:   51
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     157:  168   30:   50   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     167:  180   51:   68   36:   44
          28      13:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32     138:  158   37:   51   45:   51
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:    9    1:   34   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     172:  180    1:   25   53:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     144:  158   38:   51   52:  180
          42     170:  180   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     159:  169   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     172:  180    1:   28   45:   52
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   12   52:   91   55:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54420

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2026    -5649.2048    -5649.2048  0.00718 -3.1389
   scf:    2    -5649.2042    -5649.2016    -5649.2016  0.00350 -3.1547
   scf:    3    -5649.2025    -5649.2031    -5649.2031  0.00280 -3.1472
   scf:    4    -5649.2023    -5649.2021    -5649.2021  0.00063 -3.1438
   scf:    5    -5649.2023    -5649.2021    -5649.2021  0.00022 -3.1429
   scf:    6    -5649.2023    -5649.2021    -5649.2021  0.00012 -3.1427
   scf:    7    -5649.2023    -5649.2022    -5649.2022  0.00004 -3.1435

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00003706
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2023

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.007089    0.021128    0.024966
----------------------------------------
   Max    0.149492
   Res    0.035763    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.149492    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.01        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.1741
Target enthalpy (eV/cell)    -5649.2023
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.296   0.609   0.422   0.748   0.167   0.527   0.195   0.705
              0.042   0.032   0.004   0.013   0.037
   2  3.805   0.297   0.607   0.367   0.757   0.222   0.566   0.197   0.666
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.546   0.454   0.711   0.455   0.476   0.246   0.490
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.429   0.550   0.471   0.688   0.495   0.465   0.249   0.464
              0.054   0.029   0.008   0.038   0.048
   5  4.147   0.518   0.493   0.560   0.735   0.588   0.409   0.244   0.359
              0.064   0.037   0.015   0.055   0.069
   6  3.942   0.394   0.580   0.380   0.703   0.264   0.558   0.270   0.611
              0.050   0.035   0.007   0.040   0.049
   8  4.112   0.510   0.496   0.494   0.695   0.624   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.056
  10  3.905   0.372   0.588   0.317   0.600   0.400   0.574   0.349   0.524
              0.048   0.041   0.026   0.025   0.042
  11  3.805   0.303   0.603   0.133   0.690   0.508   0.727   0.269   0.452
              0.031   0.017   0.015   0.020   0.036
  12  3.772   0.281   0.614   0.269   0.674   0.370   0.635   0.261   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.806   0.300   0.603   0.126   0.689   0.549   0.741   0.256   0.416
              0.027   0.015   0.018   0.023   0.043
  14  3.776   0.276   0.616   0.471   0.617   0.232   0.481   0.312   0.644
              0.034   0.031   0.008   0.012   0.041
  15  3.529  -0.075   0.822   0.372   0.284   0.096   0.516   0.571   0.787
              0.017   0.028   0.034   0.032   0.046
  16  3.943   0.408   0.562   0.454   0.495   0.599   0.479   0.440   0.331
              0.032   0.049   0.040   0.023   0.033
  17  3.799   0.300   0.608   0.442   0.289   0.587   0.515   0.594   0.334
              0.036   0.036   0.023   0.011   0.024
  18  3.786   0.298   0.612   0.327   0.370   0.579   0.596   0.535   0.336
              0.033   0.042   0.025   0.013   0.018
  19  3.816   0.291   0.605   0.363   0.408   0.624   0.569   0.510   0.321
              0.030   0.042   0.023   0.012   0.017
  20  3.812   0.302   0.600   0.470   0.302   0.598   0.492   0.586   0.336
              0.034   0.037   0.022   0.011   0.021
  21  3.891   0.374   0.590   0.270   0.445   0.575   0.609   0.487   0.352
              0.045   0.046   0.043   0.022   0.032
  22  3.938   0.407   0.568   0.455   0.510   0.550   0.478   0.410   0.381
              0.036   0.046   0.034   0.024   0.041
  23  3.786   0.302   0.616   0.408   0.431   0.411   0.533   0.468   0.483
              0.035   0.036   0.021   0.015   0.027
  24  3.799   0.309   0.604   0.382   0.415   0.507   0.553   0.483   0.416
              0.037   0.036   0.018   0.012   0.027
  25  3.823   0.296   0.603   0.423   0.445   0.529   0.524   0.472   0.407
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.302   0.601   0.440   0.493   0.435   0.511   0.432   0.472
              0.035   0.035   0.020   0.012   0.023
  27  3.892   0.371   0.590   0.280   0.511   0.502   0.598   0.423   0.426
              0.045   0.042   0.038   0.021   0.044
  30  3.379  -0.157   0.882   0.107   0.216   0.167   0.744   0.631   0.685
              0.009   0.013   0.037   0.016   0.028
  31  3.380  -0.157   0.882   0.126   0.231   0.133   0.722   0.617   0.722
              0.008   0.013   0.033   0.024   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.034   0.041
  33  1.240   0.850   0.286   0.031   0.036   0.037
  34  1.239   0.845   0.289   0.043   0.036   0.026
  35  1.239   0.862   0.274   0.035   0.034   0.033
  36  1.241   0.858   0.279   0.046   0.033   0.025
  37  1.239   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.727   0.360   0.029   0.029   0.036
  40  1.178   0.755   0.337   0.023   0.024   0.039
  41  1.238   0.848   0.288   0.026   0.040   0.037
  42  1.238   0.837   0.296   0.033   0.035   0.037
  43  1.244   0.845   0.288   0.037   0.037   0.038
  44  1.242   0.857   0.281   0.025   0.042   0.037
  45  1.230   0.826   0.300   0.028   0.036   0.041
  46  1.232   0.834   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.032
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.177   0.730   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.034   0.030   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.627   0.331   0.732   0.755   0.818   0.382   0.448   0.421   0.614
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.073   1.238   0.388   1.364   1.653   0.965   0.045   0.038   0.126
              0.083   0.033   0.030   0.050   0.061
  28  6.073   1.250   0.371   1.072   1.410   1.567   0.093   0.050   0.015
              0.050   0.055   0.046   0.035   0.059
  29  6.075   1.251   0.371   0.985   1.378   1.690   0.113   0.037   0.005
              0.049   0.066   0.049   0.029   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    160
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72800167   10.26299264    8.97133992   1       1  C
    0.61538683    8.87208207    9.08966679   1       2  C
   -0.41542532   11.09664578    8.88055464   1       3  C
   -0.66009328    8.26236996    9.16364415   1       4  C
   -1.70407224   10.48276207    8.79285792   1       5  C
   -1.80787737    9.07780248    8.99430740   1       6  C
   -2.86544760   11.23063815    8.47848648   3       7  N
   -4.08782788   10.96497979    9.12778842   1       8  C
   -3.40673214    8.28964234    8.89403707   4       9  S
   -4.44236458    9.62565656    9.44656411   1      10  C
   -5.00250279   11.99911028    9.44279581   1      11  C
   -6.23899244   11.70467872   10.05106110   1      12  C
   -5.66066030    9.34176909   10.09319698   1      13  C
   -6.57006388   10.37889160   10.38385664   1      14  C
   -2.81478028   12.33615714    7.52964978   1      15  C
   -0.77356330    6.78779336    9.38159523   1      16  C
   -0.17621943    5.86925866    8.48984256   1      17  C
   -1.45120369    6.27200523   10.51638537   1      18  C
   -0.25367607    4.48028255    8.70575714   1      19  C
   -1.52149329    4.89351411   10.74932603   1      20  C
   -0.92908166    3.97481644    9.84127693   1      21  C
   -0.22690562   12.57468341    8.96132432   1      22  C
   -0.95486777   13.34556630    9.90016700   1      23  C
    0.73705208   13.24393915    8.16450330   1      24  C
   -0.73433913   14.72680629   10.04696367   1      25  C
    0.96251431   14.62146340    8.29995971   1      26  C
    0.23341126   15.38333756    9.24890226   1      27  C
    0.62977637   17.11053384    9.34159542   4      28  S
   -1.09415344    2.25471749   10.24435189   4      29  S
   -0.42225810   17.70734635   10.69384654   1      30  C
   -0.34588776    1.42770553    8.81418515   1      31  C
    1.72433461   10.73805228    9.02395044   2      32  H
    1.52038756    8.24693256    9.19774949   2      33  H
   -4.74648072   13.04532678    9.20216380   2      34  H
   -6.94388605   12.52558450   10.27304861   2      35  H
   -5.90575231    8.29138527   10.33520349   2      36  H
   -7.53396637   10.14495348   10.86888223   2      37  H
   -1.93622973   12.19961198    6.86447593   2      38  H
   -2.72290388   13.34393075    7.99901460   2      39  H
   -3.73915144   12.31449864    6.90846666   2      40  H
    0.35082620    6.24892436    7.59537471   2      41  H
   -1.91851528    6.97269360   11.23220966   2      42  H
    0.21806859    3.79934793    7.97603801   2      43  H
   -2.04211577    4.51439740   11.64877158   2      44  H
   -1.69823900   12.84441432   10.54723364   2      45  H
    1.31387159   12.67195476    7.41508245   2      46  H
   -1.31717016   15.28341297   10.80067566   2      47  H
    1.71672495   15.12057151    7.66433175   2      48  H
   -1.50318125   17.61072046   10.45321491   2      49  H
   -0.19596588   17.19527694   11.65444656   2      50  H
   -0.18067280   18.78567184   10.80377672   2      51  H
    0.73304263    1.67289907    8.70450660   2      52  H
   -0.88919199    1.66542282    7.87378049   2      53  H
   -0.43987313    0.33969679    9.01403266   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   161
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  176   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     177:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      59:  158    1:   37   52:  180
           5       1:   58    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     138:  158   37:   51   45:   51
          28      13:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35     173:  180    1:   29   36:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     172:  180    1:   25   53:  180
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     144:  158   38:   51   52:  180
          42     159:  169   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   12   52:   91   55:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54456

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2035    -5649.1987    -5649.1987  0.01031 -3.1425
   scf:    2    -5649.2050    -5649.2025    -5649.2025  0.00313 -3.1311
   scf:    3    -5649.2035    -5649.2015    -5649.2015  0.00334 -3.1358
   scf:    4    -5649.2032    -5649.2028    -5649.2028  0.00059 -3.1387
   scf:    5    -5649.2032    -5649.2030    -5649.2030  0.00019 -3.1397
   scf:    6    -5649.2032    -5649.2030    -5649.2030  0.00012 -3.1398
   scf:    7    -5649.2032    -5649.2031    -5649.2031  0.00006 -3.1391

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005561
SCF cycle converged after    7 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2032

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.009554    0.022617    0.023260
----------------------------------------
   Max    0.042741
   Res    0.012273    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.042741    constrained

Stress-tensor-Voigt (kbar):        0.01       -0.01        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2015
Target enthalpy (eV/cell)    -5649.2032
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.422   0.747   0.166   0.528   0.196   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.297   0.607   0.367   0.756   0.221   0.566   0.197   0.666
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.438   0.547   0.454   0.710   0.455   0.477   0.246   0.490
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.429   0.550   0.471   0.688   0.494   0.465   0.249   0.464
              0.054   0.029   0.008   0.038   0.048
   5  4.147   0.518   0.493   0.560   0.736   0.588   0.409   0.244   0.359
              0.064   0.037   0.015   0.055   0.069
   6  3.942   0.395   0.580   0.380   0.704   0.264   0.558   0.270   0.611
              0.050   0.035   0.007   0.040   0.049
   8  4.112   0.509   0.497   0.493   0.695   0.623   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.056
  10  3.905   0.371   0.589   0.317   0.601   0.399   0.575   0.349   0.524
              0.048   0.040   0.026   0.025   0.042
  11  3.805   0.303   0.603   0.134   0.690   0.508   0.727   0.270   0.452
              0.031   0.017   0.015   0.020   0.036
  12  3.772   0.281   0.614   0.269   0.674   0.371   0.635   0.261   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.806   0.299   0.603   0.127   0.689   0.548   0.741   0.257   0.416
              0.027   0.015   0.017   0.023   0.043
  14  3.776   0.277   0.616   0.471   0.619   0.230   0.481   0.310   0.646
              0.034   0.031   0.008   0.012   0.041
  15  3.529  -0.075   0.822   0.372   0.284   0.096   0.515   0.571   0.788
              0.017   0.028   0.034   0.032   0.046
  16  3.943   0.408   0.562   0.454   0.494   0.599   0.479   0.441   0.330
              0.031   0.049   0.040   0.023   0.033
  17  3.800   0.301   0.608   0.442   0.286   0.591   0.514   0.597   0.331
              0.036   0.036   0.023   0.011   0.023
  18  3.785   0.298   0.612   0.326   0.368   0.581   0.596   0.537   0.334
              0.033   0.042   0.025   0.014   0.018
  19  3.815   0.290   0.605   0.363   0.404   0.626   0.570   0.513   0.319
              0.030   0.042   0.023   0.012   0.017
  20  3.811   0.302   0.600   0.471   0.299   0.601   0.491   0.589   0.334
              0.034   0.037   0.022   0.011   0.021
  21  3.891   0.374   0.590   0.270   0.443   0.576   0.609   0.489   0.351
              0.045   0.046   0.043   0.023   0.032
  22  3.938   0.407   0.568   0.455   0.509   0.550   0.478   0.410   0.380
              0.036   0.046   0.034   0.024   0.040
  23  3.786   0.302   0.615   0.409   0.430   0.412   0.532   0.469   0.482
              0.035   0.036   0.022   0.015   0.026
  24  3.799   0.309   0.604   0.382   0.412   0.509   0.553   0.486   0.415
              0.037   0.036   0.019   0.012   0.028
  25  3.823   0.296   0.603   0.423   0.442   0.531   0.524   0.473   0.404
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.302   0.600   0.439   0.491   0.437   0.511   0.433   0.470
              0.035   0.035   0.020   0.012   0.023
  27  3.892   0.373   0.590   0.280   0.511   0.503   0.598   0.423   0.424
              0.044   0.042   0.038   0.021   0.044
  30  3.380  -0.157   0.882   0.106   0.215   0.168   0.745   0.632   0.684
              0.009   0.013   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.125   0.232   0.133   0.723   0.617   0.722
              0.008   0.013   0.033   0.024   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.240   0.850   0.286   0.031   0.036   0.037
  34  1.239   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.033   0.025
  37  1.239   0.863   0.273   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.178   0.754   0.337   0.023   0.024   0.039
  41  1.238   0.848   0.287   0.025   0.040   0.037
  42  1.239   0.837   0.296   0.033   0.035   0.037
  43  1.244   0.844   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.826   0.300   0.028   0.036   0.040
  46  1.232   0.834   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.032
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.177   0.730   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.034   0.029   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.627   0.331   0.732   0.755   0.820   0.382   0.448   0.420   0.613
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.388   1.363   1.652   0.965   0.045   0.038   0.126
              0.083   0.033   0.030   0.050   0.061
  28  6.073   1.250   0.371   1.072   1.411   1.565   0.093   0.050   0.015
              0.050   0.055   0.045   0.035   0.059
  29  6.075   1.250   0.371   0.985   1.377   1.691   0.113   0.037   0.004
              0.049   0.066   0.049   0.029   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   66.  Mean atomic displacement =    0.0071

                     ====================================
                        Begin CG opt. move =    161
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72816716   10.26244381    8.97045626   1       1  C
    0.61492704    8.87183973    9.09091252   1       2  C
   -0.41502011   11.09651252    8.87999545   1       3  C
   -0.66119163    8.26244621    9.16492569   1       4  C
   -1.70361484   10.48376606    8.79269885   1       5  C
   -1.80906878    9.07856998    8.99510151   1       6  C
   -2.86488562   11.23118456    8.47919223   3       7  N
   -4.08699535   10.96689642    9.12822554   1       8  C
   -3.40782708    8.29075643    8.89354663   4       9  S
   -4.44224048    9.62768614    9.44665377   1      10  C
   -5.00104926   12.00096054    9.44579145   1      11  C
   -6.23744411   11.70609469   10.05400551   1      12  C
   -5.65982189    9.34335146   10.09584943   1      13  C
   -6.56836809   10.38061726   10.38848034   1      14  C
   -2.81503518   12.33534488    7.52852542   1      15  C
   -0.77528507    6.78809874    9.38123967   1      16  C
   -0.17374201    5.87058433    8.49199868   1      17  C
   -1.45508717    6.27124460   10.51428500   1      18  C
   -0.25176275    4.48067479    8.70592988   1      19  C
   -1.52624406    4.89178043   10.74570968   1      20  C
   -0.93094709    3.97473435    9.83866798   1      21  C
   -0.22517583   12.57426837    8.96111904   1      22  C
   -0.95555247   13.34653884    9.89748414   1      23  C
    0.73908344   13.24479714    8.16610746   1      24  C
   -0.73609408   14.72702119   10.04456512   1      25  C
    0.96405768   14.62148088    8.30118189   1      26  C
    0.23243433   15.38468574    9.24801255   1      27  C
    0.62655756   17.11120136    9.33946487   4      28  S
   -1.09615574    2.25416322   10.24226069   4      29  S
   -0.42303319   17.70774704   10.69372342   1      30  C
   -0.34423145    1.42664242    8.81333319   1      31  C
    1.72509371   10.73757591    9.02109302   2      32  H
    1.51884354    8.24581509    9.19843516   2      33  H
   -4.74539557   13.04707118    9.20627467   2      34  H
   -6.94198360   12.52687404   10.27707589   2      35  H
   -5.90515984    8.29224055   10.33675564   2      36  H
   -7.53095940   10.14735643   10.87528259   2      37  H
   -1.93588442   12.19984493    6.86461461   2      38  H
   -2.72415280   13.34403729    7.99844231   2      39  H
   -3.73907749   12.31335453    6.90692692   2      40  H
    0.35604121    6.25096874    7.59961636   2      41  H
   -1.92455447    6.97150064   11.22866780   2      42  H
    0.22271203    3.80032194    7.97839311   2      43  H
   -2.04979728    4.51188927   11.64273842   2      44  H
   -1.70004319   12.84451427   10.54418468   2      45  H
    1.31853198   12.67128958    7.41780934   2      46  H
   -1.32134218   15.28398743   10.79626698   2      47  H
    1.71995643   15.12088153    7.66698951   2      48  H
   -1.50425853   17.61417959   10.45354395   2      49  H
   -0.19636113   17.19240129   11.65258957   2      50  H
   -0.17769572   18.78490736   10.80512338   2      51  H
    0.73474134    1.67196516    8.70627564   2      52  H
   -0.88590947    1.66341592    7.87196969   2      53  H
   -0.43875929    0.33901440    9.01499360   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   162
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  175   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     176:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3      10:  158    1:   36   45:   51
           4      59:  158    1:   37   52:  180
           5       1:   58    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16       1:    9    1:   36   45:   51
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     157:  168   30:   50   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     167:  180   51:   68   36:   44
          28      13:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32     138:  158   37:   51   45:   51
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:    9    1:   34   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     172:  180    1:   25   53:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     144:  158   38:   51   52:  180
          42     170:  180   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     159:  169   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     172:  180    1:   28   45:   52
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   12   52:   91   55:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54428

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2036    -5649.2087    -5649.2087  0.00176 -3.1475
   scf:    2    -5649.2038    -5649.2034    -5649.2034  0.00197 -3.1570
   scf:    3    -5649.2036    -5649.2049    -5649.2049  0.00090 -3.1534
   scf:    4    -5649.2035    -5649.2035    -5649.2035  0.00036 -3.1493
   scf:    5    -5649.2035    -5649.2035    -5649.2035  0.00007 -3.1500

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00006960
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2035

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.005453    0.024263    0.022749
----------------------------------------
   Max    0.048424
   Res    0.012522    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.048424    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.01        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2031
Target enthalpy (eV/cell)    -5649.2035
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.422   0.747   0.166   0.528   0.196   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.366   0.756   0.222   0.567   0.197   0.666
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.710   0.455   0.477   0.246   0.491
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.430   0.550   0.472   0.688   0.494   0.464   0.248   0.464
              0.054   0.029   0.008   0.038   0.048
   5  4.147   0.518   0.493   0.559   0.735   0.589   0.409   0.244   0.359
              0.064   0.037   0.015   0.056   0.069
   6  3.942   0.395   0.580   0.380   0.704   0.264   0.558   0.269   0.611
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.509   0.497   0.493   0.695   0.624   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.056
  10  3.905   0.371   0.588   0.317   0.600   0.399   0.575   0.349   0.524
              0.048   0.041   0.026   0.025   0.042
  11  3.805   0.303   0.603   0.133   0.690   0.508   0.727   0.270   0.452
              0.031   0.017   0.015   0.020   0.036
  12  3.772   0.281   0.614   0.269   0.674   0.371   0.635   0.261   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.806   0.300   0.603   0.127   0.689   0.549   0.740   0.256   0.416
              0.027   0.015   0.017   0.023   0.043
  14  3.776   0.276   0.616   0.471   0.618   0.231   0.481   0.311   0.645
              0.034   0.031   0.008   0.012   0.041
  15  3.529  -0.074   0.822   0.372   0.284   0.095   0.515   0.571   0.788
              0.017   0.028   0.034   0.032   0.046
  16  3.944   0.408   0.562   0.454   0.494   0.599   0.479   0.441   0.331
              0.032   0.049   0.040   0.023   0.033
  17  3.799   0.301   0.608   0.442   0.288   0.589   0.514   0.595   0.333
              0.036   0.036   0.023   0.011   0.023
  18  3.785   0.298   0.612   0.326   0.370   0.580   0.596   0.536   0.335
              0.033   0.042   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.363   0.406   0.625   0.570   0.511   0.321
              0.030   0.042   0.023   0.012   0.017
  20  3.811   0.302   0.601   0.470   0.301   0.599   0.491   0.588   0.336
              0.034   0.037   0.022   0.011   0.021
  21  3.891   0.374   0.590   0.270   0.444   0.575   0.609   0.488   0.352
              0.045   0.046   0.043   0.023   0.032
  22  3.938   0.407   0.568   0.455   0.510   0.550   0.478   0.410   0.381
              0.036   0.046   0.034   0.024   0.040
  23  3.786   0.303   0.615   0.409   0.431   0.411   0.532   0.468   0.483
              0.035   0.036   0.022   0.015   0.026
  24  3.800   0.309   0.603   0.382   0.414   0.508   0.553   0.484   0.416
              0.037   0.036   0.018   0.012   0.028
  25  3.823   0.296   0.603   0.422   0.444   0.530   0.524   0.472   0.405
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.493   0.436   0.511   0.432   0.471
              0.035   0.035   0.020   0.012   0.023
  27  3.892   0.372   0.590   0.279   0.512   0.503   0.599   0.422   0.425
              0.045   0.042   0.038   0.021   0.044
  30  3.380  -0.157   0.882   0.106   0.216   0.167   0.745   0.632   0.685
              0.009   0.013   0.037   0.016   0.028
  31  3.380  -0.157   0.882   0.126   0.231   0.133   0.722   0.617   0.722
              0.008   0.013   0.033   0.024   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.034   0.041
  33  1.240   0.850   0.286   0.031   0.036   0.037
  34  1.239   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.241   0.858   0.279   0.046   0.033   0.025
  37  1.240   0.863   0.274   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.178   0.754   0.337   0.023   0.024   0.039
  41  1.238   0.848   0.287   0.026   0.040   0.037
  42  1.239   0.837   0.296   0.033   0.035   0.037
  43  1.244   0.845   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.826   0.300   0.028   0.036   0.040
  46  1.231   0.834   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.032
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.177   0.730   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.034   0.029   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.626   0.331   0.732   0.756   0.818   0.381   0.448   0.421   0.614
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.388   1.363   1.652   0.965   0.046   0.038   0.126
              0.083   0.033   0.030   0.050   0.062
  28  6.072   1.250   0.372   1.072   1.410   1.566   0.094   0.050   0.015
              0.050   0.055   0.046   0.035   0.059
  29  6.075   1.251   0.371   0.985   1.378   1.691   0.113   0.037   0.004
              0.049   0.065   0.049   0.029   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    162
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72814338   10.26252265    8.97058320   1       1  C
    0.61499309    8.87187454    9.09073357   1       2  C
   -0.41507832   11.09653166    8.88007578   1       3  C
   -0.66103385    8.26243526    9.16474160   1       4  C
   -1.70368055   10.48362184    8.79272170   1       5  C
   -1.80889763    9.07845973    8.99498743   1       6  C
   -2.86496635   11.23110607    8.47909085   3       7  N
   -4.08711494   10.96662109    9.12816275   1       8  C
   -3.40766979    8.29059639    8.89361709   4       9  S
   -4.44225831    9.62739459    9.44664089   1      10  C
   -5.00125806   12.00069475    9.44536112   1      11  C
   -6.23766653   11.70589129   10.05358254   1      12  C
   -5.65994233    9.34312415   10.09546840   1      13  C
   -6.56861170   10.38036936   10.38781614   1      14  C
   -2.81499856   12.33546156    7.52868694   1      15  C
   -0.77503774    6.78805487    9.38129075   1      16  C
   -0.17409789    5.87039389    8.49168895   1      17  C
   -1.45452931    6.27135386   10.51458672   1      18  C
   -0.25203760    4.48061845    8.70590506   1      19  C
   -1.52556161    4.89202947   10.74622917   1      20  C
   -0.93067912    3.97474614    9.83904276   1      21  C
   -0.22542432   12.57432799    8.96114853   1      22  C
   -0.95545411   13.34639914    9.89786953   1      23  C
    0.73879164   13.24467389    8.16587702   1      24  C
   -0.73584198   14.72699032   10.04490967   1      25  C
    0.96383597   14.62147837    8.30100632   1      26  C
    0.23257467   15.38449208    9.24814036   1      27  C
    0.62701995   17.11110547    9.33977093   4      28  S
   -1.09586811    2.25424284   10.24256110   4      29  S
   -0.42292185   17.70768948   10.69374111   1      30  C
   -0.34446938    1.42679514    8.81345558   1      31  C
    1.72498467   10.73764435    9.02150349   2      32  H
    1.51906534    8.24597562    9.19833667   2      33  H
   -4.74555145   13.04682059    9.20568414   2      34  H
   -6.94225689   12.52668880   10.27649737   2      35  H
   -5.90524495    8.29211768   10.33653267   2      36  H
   -7.53139135   10.14701124   10.87436317   2      37  H
   -1.93593402   12.19981146    6.86459469   2      38  H
   -2.72397339   13.34402198    7.99852452   2      39  H
   -3.73908812   12.31351889    6.90714811   2      40  H
    0.35529207    6.25067506    7.59900705   2      41  H
   -1.92368693    6.97167201   11.22917659   2      42  H
    0.22204500    3.80018202    7.97805479   2      43  H
   -2.04869382    4.51224957   11.64360509   2      44  H
   -1.69978402   12.84449991   10.54462267   2      45  H
    1.31786251   12.67138514    7.41741762   2      46  H
   -1.32074287   15.28390491   10.79690029   2      47  H
    1.71949223   15.12083700    7.66660772   2      48  H
   -1.50410378   17.61368268   10.45349668   2      49  H
   -0.19630435   17.19281438   11.65285633   2      50  H
   -0.17812338   18.78501717   10.80492993   2      51  H
    0.73449732    1.67209932    8.70602152   2      52  H
   -0.88638101    1.66370422    7.87222981   2      53  H
   -0.43891929    0.33911243    9.01485556   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   163
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       8:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  175   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     176:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    7    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3      10:  158    1:   36   45:   51
           4      59:  158    1:   37   52:  180
           5       1:   58    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16       1:    9    1:   36   45:   51
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     157:  168   30:   50   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     167:  180   51:   68   36:   44
          28      13:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32     138:  158   37:   51   45:   51
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:    9    1:   34   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     172:  180    1:   25   53:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     144:  158   38:   51   52:  180
          42     170:  180   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     159:  169   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     172:  180    1:   28   45:   52
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   12   52:   91   55:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54440

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2035    -5649.2027    -5649.2027  0.00027 -3.1495
   scf:    2    -5649.2035    -5649.2035    -5649.2035  0.00057 -3.1458
   scf:    3    -5649.2035    -5649.2031    -5649.2031  0.00017 -3.1480
   scf:    4    -5649.2035    -5649.2034    -5649.2034  0.00007 -3.1486

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00006799
SCF cycle converged after    4 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2035

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.004646    0.024112    0.023100
----------------------------------------
   Max    0.037459
   Res    0.010463    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.037459    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.01        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.1996
Target enthalpy (eV/cell)    -5649.2035
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.422   0.747   0.166   0.528   0.196   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.367   0.756   0.222   0.567   0.197   0.666
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.710   0.455   0.477   0.246   0.491
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.430   0.550   0.472   0.688   0.494   0.464   0.249   0.464
              0.054   0.029   0.008   0.038   0.048
   5  4.147   0.518   0.493   0.559   0.735   0.589   0.409   0.244   0.359
              0.064   0.037   0.015   0.056   0.069
   6  3.942   0.395   0.580   0.380   0.704   0.264   0.558   0.269   0.611
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.509   0.497   0.493   0.695   0.624   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.056
  10  3.905   0.371   0.588   0.317   0.600   0.399   0.575   0.349   0.524
              0.048   0.041   0.026   0.025   0.042
  11  3.805   0.303   0.603   0.133   0.690   0.508   0.727   0.270   0.452
              0.031   0.017   0.015   0.020   0.036
  12  3.772   0.281   0.614   0.269   0.674   0.371   0.635   0.261   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.806   0.300   0.603   0.127   0.689   0.549   0.740   0.256   0.416
              0.027   0.015   0.017   0.023   0.043
  14  3.776   0.276   0.616   0.471   0.618   0.231   0.481   0.311   0.645
              0.034   0.031   0.008   0.012   0.041
  15  3.529  -0.074   0.822   0.372   0.284   0.095   0.515   0.571   0.788
              0.017   0.028   0.034   0.032   0.046
  16  3.943   0.408   0.562   0.454   0.494   0.599   0.479   0.441   0.331
              0.032   0.049   0.040   0.023   0.033
  17  3.799   0.301   0.608   0.442   0.288   0.589   0.514   0.595   0.332
              0.036   0.036   0.023   0.011   0.023
  18  3.785   0.298   0.612   0.326   0.370   0.580   0.596   0.536   0.335
              0.033   0.042   0.025   0.014   0.018
  19  3.815   0.290   0.606   0.363   0.406   0.625   0.570   0.512   0.320
              0.030   0.042   0.023   0.012   0.017
  20  3.811   0.302   0.601   0.470   0.300   0.599   0.491   0.588   0.335
              0.034   0.037   0.022   0.011   0.021
  21  3.891   0.374   0.590   0.270   0.444   0.575   0.609   0.488   0.352
              0.045   0.046   0.043   0.023   0.032
  22  3.939   0.407   0.568   0.455   0.510   0.550   0.478   0.410   0.381
              0.036   0.046   0.034   0.024   0.040
  23  3.786   0.303   0.615   0.409   0.431   0.411   0.532   0.468   0.483
              0.035   0.036   0.022   0.015   0.026
  24  3.800   0.309   0.603   0.382   0.414   0.508   0.553   0.484   0.415
              0.037   0.036   0.018   0.012   0.028
  25  3.823   0.296   0.603   0.422   0.444   0.530   0.524   0.472   0.405
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.439   0.493   0.436   0.511   0.432   0.471
              0.035   0.035   0.020   0.012   0.023
  27  3.892   0.373   0.590   0.279   0.512   0.503   0.598   0.422   0.425
              0.045   0.042   0.038   0.021   0.044
  30  3.380  -0.157   0.882   0.106   0.216   0.167   0.745   0.632   0.685
              0.009   0.013   0.038   0.016   0.028
  31  3.380  -0.157   0.882   0.125   0.231   0.133   0.722   0.617   0.722
              0.008   0.013   0.033   0.024   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.034   0.041
  33  1.240   0.850   0.286   0.031   0.036   0.037
  34  1.239   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.241   0.858   0.279   0.046   0.033   0.025
  37  1.240   0.863   0.274   0.022   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.178   0.754   0.337   0.023   0.024   0.039
  41  1.238   0.848   0.287   0.026   0.040   0.037
  42  1.239   0.837   0.296   0.033   0.035   0.037
  43  1.244   0.845   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.826   0.300   0.028   0.036   0.040
  46  1.231   0.834   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.034   0.032
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.177   0.730   0.348   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.034   0.029   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.627   0.331   0.732   0.756   0.819   0.381   0.448   0.421   0.614
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.388   1.363   1.652   0.965   0.046   0.038   0.126
              0.083   0.033   0.030   0.050   0.062
  28  6.072   1.250   0.372   1.072   1.410   1.565   0.093   0.050   0.015
              0.050   0.055   0.046   0.035   0.059
  29  6.075   1.250   0.371   0.985   1.378   1.691   0.113   0.037   0.004
              0.049   0.066   0.049   0.029   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   67.  Mean atomic displacement =    0.0060

                     ====================================
                        Begin CG opt. move =    163
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72852645   10.26231027    8.96994523   1       1  C
    0.61425001    8.87228930    9.09167173   1       2  C
   -0.41409103   11.09683814    8.87936552   1       3  C
   -0.66134037    8.26265765    9.16534504   1       4  C
   -1.70333402   10.48417588    8.79258454   1       5  C
   -1.80994585    9.07881648    8.99563662   1       6  C
   -2.86446584   11.23246930    8.47908389   3       7  N
   -4.08727969   10.96808223    9.12890796   1       8  C
   -3.40904057    8.29140468    8.89343387   4       9  S
   -4.44195885    9.62894372    9.44712013   1      10  C
   -5.00018234   12.00207083    9.44765931   1      11  C
   -6.23606156   11.70660474   10.05635126   1      12  C
   -5.65867135    9.34416722   10.09701169   1      13  C
   -6.56681317   10.38160553   10.39190327   1      14  C
   -2.81506389   12.33498762    7.52812374   1      15  C
   -0.77646438    6.78874161    9.38194764   1      16  C
   -0.17205012    5.87070390    8.49344190   1      17  C
   -1.45812033    6.27028970   10.51293655   1      18  C
   -0.25029595    4.48169038    8.70641987   1      19  C
   -1.52954449    4.89081950   10.74282807   1      20  C
   -0.93203397    3.97430108    9.83713639   1      21  C
   -0.22433729   12.57408795    8.96069998   1      22  C
   -0.95613023   13.34586948    9.89587691   1      23  C
    0.74106901   13.24415023    8.16690117   1      24  C
   -0.73765975   14.72768130   10.04315514   1      25  C
    0.96550216   14.62217534    8.30215536   1      26  C
    0.23229511   15.38574590    9.24781611   1      27  C
    0.62434582   17.11242376    9.33806282   4      28  S
   -1.09729398    2.25364010   10.24012439   4      29  S
   -0.42336551   17.70804793   10.69340190   1      30  C
   -0.34330319    1.42571199    8.81338251   1      31  C
    1.72491495   10.73716538    9.01869081   2      32  H
    1.51716002    8.24507999    9.19919337   2      33  H
   -4.74428506   13.04902626    9.20913740   2      34  H
   -6.94055886   12.52795400   10.27979655   2      35  H
   -5.90451960    8.29347740   10.33823353   2      36  H
   -7.52937642   10.14917934   10.87975507   2      37  H
   -1.93573234   12.20007762    6.86445455   2      38  H
   -2.72472714   13.34399970    7.99811738   2      39  H
   -3.73894347   12.31219780    6.90624836   2      40  H
    0.35957168    6.25271187    7.60193392   2      41  H
   -1.92888678    6.97034623   11.22606974   2      42  H
    0.22588940    3.80101304    7.98029558   2      43  H
   -2.05520283    4.50993182   11.63814325   2      44  H
   -1.70142067   12.84484068   10.54195840   2      45  H
    1.32125444   12.67140095    7.41987436   2      46  H
   -1.32419202   15.28425195   10.79336265   2      47  H
    1.72229417   15.12103914    7.66874650   2      48  H
   -1.50518939   17.61664986   10.45409789   2      49  H
   -0.19667775   17.19038091   11.65095605   2      50  H
   -0.17581691   18.78456958   10.80602749   2      51  H
    0.73595508    1.67126637    8.70776797   2      52  H
   -0.88335288    1.66194501    7.87051788   2      53  H
   -0.43818835    0.33805705    9.01558555   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   164
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       9:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  175   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     176:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    8    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3      10:  158    1:   36   45:   51
           4      60:  158    1:   37   52:  180
           5       1:   59    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16       1:    9    1:   36   45:   51
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     157:  168   30:   50   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     167:  180   51:   68   36:   44
          28      13:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32     138:  158   37:   51   45:   51
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:    9    1:   34   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     172:  180    1:   25   53:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     144:  158   38:   51   52:  180
          42     170:  180   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     159:  169   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     172:  180    1:   28   45:   52
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   12   52:   91   55:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54397

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2039    -5649.2088    -5649.2088  0.00715 -3.1557
   scf:    2    -5649.2044    -5649.2035    -5649.2035  0.00214 -3.1372
   scf:    3    -5649.2039    -5649.2055    -5649.2055  0.00256 -3.1458
   scf:    4    -5649.2038    -5649.2038    -5649.2038  0.00025 -3.1527
   scf:    5    -5649.2038    -5649.2038    -5649.2038  0.00008 -3.1515

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00007675
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2038

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.008685    0.018708    0.022167
----------------------------------------
   Max    0.043314
   Res    0.011939    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.043314    constrained

Stress-tensor-Voigt (kbar):        0.01       -0.01        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2139
Target enthalpy (eV/cell)    -5649.2038
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.422   0.747   0.166   0.528   0.196   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.366   0.756   0.222   0.567   0.197   0.666
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.455   0.710   0.455   0.477   0.246   0.491
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.429   0.550   0.472   0.689   0.494   0.465   0.248   0.464
              0.054   0.029   0.008   0.038   0.048
   5  4.147   0.519   0.493   0.559   0.736   0.588   0.409   0.244   0.359
              0.064   0.037   0.015   0.055   0.069
   6  3.942   0.396   0.580   0.380   0.704   0.265   0.557   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.111   0.509   0.497   0.493   0.694   0.624   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.056
  10  3.905   0.371   0.589   0.317   0.600   0.400   0.575   0.349   0.524
              0.048   0.041   0.026   0.025   0.042
  11  3.805   0.303   0.603   0.133   0.690   0.508   0.727   0.270   0.452
              0.031   0.017   0.015   0.020   0.036
  12  3.772   0.281   0.613   0.269   0.674   0.371   0.635   0.261   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.805   0.300   0.603   0.127   0.688   0.549   0.740   0.257   0.416
              0.027   0.015   0.017   0.023   0.043
  14  3.776   0.276   0.616   0.471   0.617   0.232   0.481   0.311   0.645
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.074   0.821   0.373   0.285   0.095   0.515   0.571   0.788
              0.017   0.028   0.035   0.032   0.046
  16  3.944   0.408   0.562   0.454   0.495   0.599   0.479   0.440   0.331
              0.032   0.049   0.040   0.023   0.033
  17  3.800   0.301   0.608   0.442   0.290   0.588   0.514   0.593   0.333
              0.036   0.036   0.023   0.011   0.023
  18  3.785   0.298   0.612   0.326   0.371   0.579   0.596   0.535   0.336
              0.033   0.042   0.025   0.013   0.018
  19  3.815   0.290   0.606   0.363   0.407   0.623   0.570   0.510   0.322
              0.031   0.042   0.023   0.012   0.017
  20  3.812   0.302   0.601   0.470   0.302   0.598   0.492   0.586   0.337
              0.034   0.037   0.022   0.011   0.021
  21  3.891   0.374   0.590   0.270   0.444   0.574   0.609   0.488   0.353
              0.045   0.046   0.043   0.022   0.032
  22  3.939   0.406   0.568   0.455   0.510   0.550   0.478   0.410   0.381
              0.036   0.046   0.034   0.024   0.041
  23  3.786   0.303   0.615   0.409   0.431   0.410   0.532   0.468   0.483
              0.035   0.036   0.022   0.015   0.027
  24  3.799   0.309   0.604   0.382   0.415   0.507   0.553   0.484   0.416
              0.037   0.036   0.018   0.012   0.028
  25  3.823   0.296   0.603   0.422   0.445   0.529   0.524   0.471   0.406
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.494   0.436   0.511   0.431   0.471
              0.035   0.035   0.020   0.012   0.023
  27  3.892   0.373   0.590   0.279   0.513   0.502   0.599   0.422   0.425
              0.045   0.042   0.038   0.021   0.044
  30  3.380  -0.157   0.882   0.106   0.217   0.167   0.745   0.631   0.686
              0.009   0.013   0.037   0.016   0.028
  31  3.380  -0.157   0.882   0.126   0.231   0.133   0.722   0.617   0.722
              0.008   0.013   0.033   0.024   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.240   0.850   0.286   0.031   0.036   0.037
  34  1.238   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.241   0.858   0.279   0.046   0.033   0.025
  37  1.239   0.863   0.274   0.021   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.178   0.755   0.337   0.023   0.024   0.039
  41  1.237   0.848   0.287   0.026   0.040   0.037
  42  1.239   0.837   0.296   0.033   0.035   0.037
  43  1.244   0.845   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.826   0.300   0.028   0.036   0.040
  46  1.232   0.834   0.296   0.030   0.037   0.035
  47  1.243   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.033   0.032
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.177   0.730   0.347   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.034   0.030   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.627   0.331   0.732   0.756   0.818   0.382   0.448   0.421   0.613
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.237   0.388   1.363   1.652   0.965   0.046   0.038   0.126
              0.083   0.033   0.030   0.050   0.062
  28  6.072   1.249   0.372   1.072   1.409   1.566   0.094   0.050   0.015
              0.050   0.056   0.046   0.035   0.059
  29  6.075   1.250   0.371   0.985   1.379   1.690   0.113   0.037   0.005
              0.049   0.066   0.049   0.029   0.052

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    164
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72848594   10.26233273    8.97001270   1       1  C
    0.61432860    8.87224544    9.09157251   1       2  C
   -0.41419545   11.09680573    8.87944064   1       3  C
   -0.66130795    8.26263413    9.16528122   1       4  C
   -1.70337067   10.48411728    8.79259905   1       5  C
   -1.80983499    9.07877875    8.99556796   1       6  C
   -2.86451878   11.23232512    8.47908462   3       7  N
   -4.08726227   10.96792770    9.12882915   1       8  C
   -3.40889559    8.29131919    8.89345325   4       9  S
   -4.44199052    9.62877989    9.44706944   1      10  C
   -5.00029611   12.00192529    9.44741625   1      11  C
   -6.23623130   11.70652929   10.05605844   1      12  C
   -5.65880577    9.34405690   10.09684847   1      13  C
   -6.56700338   10.38147479   10.39147101   1      14  C
   -2.81505698   12.33503775    7.52818330   1      15  C
   -0.77631350    6.78866898    9.38187816   1      16  C
   -0.17226670    5.87067111    8.49325650   1      17  C
   -1.45774054    6.27040225   10.51311107   1      18  C
   -0.25048015    4.48157701    8.70636543   1      19  C
   -1.52912326    4.89094747   10.74318778   1      20  C
   -0.93189067    3.97434815    9.83733801   1      21  C
   -0.22445225   12.57411333    8.96074742   1      22  C
   -0.95605873   13.34592549    9.89608766   1      23  C
    0.74082815   13.24420561    8.16679285   1      24  C
   -0.73746750   14.72760822   10.04334070   1      25  C
    0.96532594   14.62210163    8.30203383   1      26  C
    0.23232468   15.38561329    9.24785040   1      27  C
    0.62462864   17.11228434    9.33824347   4      28  S
   -1.09714318    2.25370385   10.24038210   4      29  S
   -0.42331859   17.70801002   10.69343777   1      30  C
   -0.34342653    1.42582654    8.81339024   1      31  C
    1.72492232   10.73721604    9.01898829   2      32  H
    1.51736153    8.24517471    9.19910276   2      33  H
   -4.74441899   13.04879299    9.20877218   2      34  H
   -6.94073844   12.52782019   10.27944763   2      35  H
   -5.90459631    8.29333359   10.33805364   2      36  H
   -7.52958953   10.14895003   10.87918481   2      37  H
   -1.93575367   12.20004947    6.86446937   2      38  H
   -2.72464742   13.34400206    7.99816044   2      39  H
   -3.73895877   12.31233752    6.90634352   2      40  H
    0.35911906    6.25249645    7.60162436   2      41  H
   -1.92833683    6.97048645   11.22639833   2      42  H
    0.22548281    3.80092515    7.98005859   2      43  H
   -2.05451443    4.51017695   11.63872091   2      44  H
   -1.70124758   12.84480464   10.54224018   2      45  H
    1.32089570   12.67139928    7.41961453   2      46  H
   -1.32382723   15.28421524   10.79373680   2      47  H
    1.72199783   15.12101776    7.66852029   2      48  H
   -1.50507458   17.61633605   10.45403430   2      49  H
   -0.19663825   17.19063828   11.65115703   2      50  H
   -0.17606085   18.78461691   10.80591141   2      51  H
    0.73580091    1.67135446    8.70758327   2      52  H
   -0.88367314    1.66213107    7.87069894   2      53  H
   -0.43826565    0.33816867    9.01550834   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   165
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       9:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  175   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     176:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    8    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3      10:  158    1:   36   45:   51
           4      59:  158    1:   37   52:  180
           5       1:   58    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16       1:    9    1:   36   45:   51
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     157:  168   30:   50   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     167:  180   51:   68   36:   44
          28      13:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32     138:  158   37:   51   45:   51
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:    9    1:   34   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     172:  180    1:   25   53:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     144:  158   38:   51   52:  180
          42     170:  180   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     159:  169   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     172:  180    1:   28   45:   52
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   12   52:   91   55:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54397

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2038    -5649.2032    -5649.2032  0.00016 -3.1505
   scf:    2    -5649.2038    -5649.2038    -5649.2038  0.00034 -3.1530
   scf:    3    -5649.2038    -5649.2035    -5649.2035  0.00011 -3.1514
   scf:    4    -5649.2038    -5649.2038    -5649.2038  0.00003 -3.1510

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00002852
SCF cycle converged after    4 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2038

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.008069    0.018010    0.022964
----------------------------------------
   Max    0.035254
   Res    0.010513    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.035254    constrained

Stress-tensor-Voigt (kbar):        0.01       -0.01        0.00       -0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2185
Target enthalpy (eV/cell)    -5649.2038
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.422   0.747   0.166   0.528   0.196   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.366   0.756   0.222   0.567   0.197   0.666
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.455   0.710   0.455   0.477   0.246   0.491
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.429   0.550   0.472   0.689   0.494   0.465   0.248   0.464
              0.054   0.029   0.008   0.038   0.048
   5  4.147   0.519   0.493   0.559   0.736   0.588   0.409   0.244   0.359
              0.064   0.037   0.015   0.055   0.069
   6  3.942   0.396   0.580   0.380   0.704   0.265   0.557   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.111   0.509   0.497   0.493   0.694   0.624   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.056
  10  3.905   0.371   0.589   0.317   0.600   0.400   0.575   0.349   0.524
              0.048   0.041   0.026   0.025   0.042
  11  3.805   0.303   0.603   0.133   0.690   0.508   0.727   0.270   0.452
              0.031   0.017   0.015   0.020   0.036
  12  3.772   0.281   0.613   0.269   0.674   0.371   0.635   0.261   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.806   0.300   0.603   0.127   0.689   0.549   0.740   0.257   0.416
              0.027   0.015   0.017   0.023   0.043
  14  3.776   0.276   0.616   0.471   0.617   0.231   0.481   0.311   0.645
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.074   0.821   0.373   0.285   0.095   0.515   0.571   0.788
              0.017   0.028   0.035   0.032   0.046
  16  3.944   0.408   0.562   0.454   0.495   0.599   0.479   0.440   0.331
              0.032   0.049   0.040   0.023   0.033
  17  3.799   0.301   0.608   0.442   0.289   0.588   0.514   0.594   0.333
              0.036   0.036   0.023   0.011   0.023
  18  3.785   0.298   0.612   0.326   0.370   0.579   0.596   0.535   0.336
              0.033   0.042   0.025   0.013   0.018
  19  3.815   0.290   0.606   0.363   0.407   0.623   0.570   0.511   0.322
              0.030   0.042   0.023   0.012   0.017
  20  3.812   0.302   0.601   0.470   0.302   0.598   0.492   0.587   0.337
              0.034   0.037   0.022   0.011   0.021
  21  3.891   0.374   0.590   0.270   0.444   0.574   0.609   0.488   0.352
              0.045   0.046   0.043   0.022   0.032
  22  3.939   0.406   0.568   0.455   0.510   0.550   0.478   0.410   0.381
              0.036   0.046   0.034   0.024   0.041
  23  3.786   0.303   0.615   0.409   0.431   0.411   0.532   0.468   0.483
              0.035   0.036   0.022   0.015   0.027
  24  3.799   0.309   0.604   0.382   0.415   0.508   0.553   0.484   0.416
              0.037   0.036   0.018   0.012   0.028
  25  3.823   0.296   0.603   0.422   0.445   0.529   0.524   0.471   0.406
              0.035   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.494   0.436   0.511   0.431   0.471
              0.035   0.035   0.020   0.012   0.023
  27  3.892   0.373   0.590   0.279   0.512   0.502   0.599   0.422   0.425
              0.045   0.042   0.038   0.021   0.044
  30  3.380  -0.157   0.882   0.106   0.217   0.167   0.745   0.631   0.686
              0.009   0.013   0.037   0.016   0.028
  31  3.380  -0.157   0.882   0.126   0.231   0.133   0.722   0.617   0.722
              0.008   0.013   0.033   0.024   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.240   0.850   0.286   0.031   0.036   0.037
  34  1.238   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.241   0.858   0.279   0.046   0.033   0.025
  37  1.239   0.863   0.274   0.021   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.178   0.755   0.337   0.023   0.024   0.039
  41  1.237   0.848   0.287   0.026   0.040   0.037
  42  1.239   0.837   0.296   0.033   0.035   0.037
  43  1.244   0.845   0.289   0.037   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.826   0.300   0.028   0.036   0.040
  46  1.232   0.834   0.296   0.030   0.037   0.035
  47  1.243   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.033   0.032
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.177   0.730   0.347   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.034   0.029   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.627   0.331   0.732   0.756   0.818   0.382   0.448   0.421   0.613
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.237   0.388   1.363   1.652   0.965   0.046   0.038   0.126
              0.083   0.033   0.030   0.050   0.062
  28  6.072   1.249   0.372   1.072   1.409   1.566   0.094   0.050   0.015
              0.050   0.055   0.046   0.035   0.059
  29  6.075   1.250   0.371   0.985   1.379   1.690   0.113   0.037   0.005
              0.049   0.066   0.049   0.029   0.052

mulliken: Qtot =      154.000

cgvc: Finished line minimization   68.  Mean atomic displacement =    0.0054

                     ====================================
                        Begin CG opt. move =    165
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72857958   10.26259174    8.96945225   1       1  C
    0.61361256    8.87254911    9.09212775   1       2  C
   -0.41338798   11.09686182    8.87862224   1       3  C
   -0.66235448    8.26350274    9.16558579   1       4  C
   -1.70333538   10.48421393    8.79256311   1       5  C
   -1.80993525    9.07908978    8.99593778   1       6  C
   -2.86458372   11.23332103    8.47933793   3       7  N
   -4.08674504   10.96905030    9.12935068   1       8  C
   -3.41011363    8.29208573    8.89342377   4       9  S
   -4.44174577    9.62964018    9.44785387   1      10  C
   -4.99957209   12.00363373    9.44904498   1      11  C
   -6.23500549   11.70755856   10.05910173   1      12  C
   -5.65779698    9.34512610   10.09803395   1      13  C
   -6.56501053   10.38205122   10.39488113   1      14  C
   -2.81500344   12.33573327    7.52799497   1      15  C
   -0.77667817    6.78844917    9.38257997   1      16  C
   -0.17061278    5.87205748    8.49449320   1      17  C
   -1.46112925    6.26946578   10.51140378   1      18  C
   -0.24883008    4.48202013    8.70726899   1      19  C
   -1.53276604    4.88994096   10.74019323   1      20  C
   -0.93281695    3.97362079    9.83588424   1      21  C
   -0.22381452   12.57410746    8.95998188   1      22  C
   -0.95662791   13.34593843    9.89490277   1      23  C
    0.74321542   13.24448615    8.16795283   1      24  C
   -0.73879164   14.72742257   10.04120275   1      25  C
    0.96681371   14.62213509    8.30320372   1      26  C
    0.23220479   15.38591095    9.24784224   1      27  C
    0.62261239   17.11422502    9.33656147   4      28  S
   -1.09832687    2.25327192   10.23784510   4      29  S
   -0.42380127   17.70836638   10.69302557   1      30  C
   -0.34250875    1.42470693    8.81346467   1      31  C
    1.72480907   10.73685051    9.01631183   2      32  H
    1.51546213    8.24443138    9.20013924   2      33  H
   -4.74315494   13.05080018    9.21184840   2      34  H
   -6.93889826   12.52875587   10.28224162   2      35  H
   -5.90365018    8.29490821   10.33988414   2      36  H
   -7.52808093   10.15090571   10.88384900   2      37  H
   -1.93556166   12.20030049    6.86406126   2      38  H
   -2.72510553   13.34369341    7.99756447   2      39  H
   -3.73874030   12.31091731    6.90591160   2      40  H
    0.36251335    6.25424527    7.60413361   2      41  H
   -1.93324405    6.96913298   11.22398269   2      42  H
    0.22889841    3.80170704    7.98208435   2      43  H
   -2.06033434    4.50801486   11.63371445   2      44  H
   -1.70281175   12.84519272   10.53982684   2      45  H
    1.32372929   12.67159526    7.42151536   2      46  H
   -1.32708491   15.28460950   10.79112545   2      47  H
    1.72453402   15.12117438    7.67031381   2      48  H
   -1.50599602   17.61901821   10.45488027   2      49  H
   -0.19702688   17.18855692   11.64928490   2      50  H
   -0.17429092   18.78442534   10.80695893   2      51  H
    0.73696864    1.67048912    8.70935716   2      52  H
   -0.88064322    1.66044480    7.86935023   2      53  H
   -0.43775168    0.33696970    9.01600047   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   166
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       9:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  175   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     176:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    8    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3      10:  158    1:   36   45:   51
           4      60:  158    1:   37   52:  180
           5       1:   59    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16       1:    9    1:   36   45:   51
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     157:  168   30:   50   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     167:  180   51:   68   36:   44
          28      14:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32     138:  158   37:   51   45:   51
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:    9    1:   34   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     172:  180    1:   25   53:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     144:  158   38:   51   52:  180
          42     170:  180   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     159:  169   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     172:  180    1:   28   45:   52
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   13   52:   91   55:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54375

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2041    -5649.2075    -5649.2075  0.00146 -3.1513
   scf:    2    -5649.2045    -5649.2039    -5649.2039  0.00153 -3.1373
   scf:    3    -5649.2041    -5649.2055    -5649.2055  0.00090 -3.1446
   scf:    4    -5649.2041    -5649.2041    -5649.2041  0.00033 -3.1503
   scf:    5    -5649.2040    -5649.2040    -5649.2040  0.00008 -3.1482

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008177
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2040

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.006772    0.015814    0.021000
----------------------------------------
   Max    0.044626
   Res    0.010102    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.044626    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.00        0.00        0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2067
Target enthalpy (eV/cell)    -5649.2040
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.422   0.747   0.166   0.528   0.196   0.707
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.365   0.756   0.223   0.568   0.197   0.665
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.455   0.710   0.455   0.477   0.246   0.491
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.429   0.550   0.471   0.688   0.494   0.464   0.249   0.464
              0.054   0.029   0.008   0.038   0.048
   5  4.146   0.519   0.492   0.560   0.736   0.588   0.408   0.244   0.359
              0.064   0.037   0.015   0.055   0.069
   6  3.942   0.395   0.580   0.381   0.704   0.265   0.557   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.509   0.497   0.494   0.694   0.624   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.056
  10  3.905   0.371   0.589   0.316   0.599   0.400   0.576   0.350   0.524
              0.048   0.041   0.026   0.025   0.042
  11  3.805   0.304   0.602   0.133   0.690   0.508   0.727   0.269   0.452
              0.031   0.017   0.015   0.020   0.036
  12  3.772   0.281   0.614   0.268   0.674   0.371   0.635   0.261   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.805   0.299   0.603   0.127   0.688   0.549   0.741   0.257   0.416
              0.027   0.015   0.018   0.023   0.043
  14  3.776   0.277   0.616   0.472   0.617   0.232   0.480   0.312   0.644
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.075   0.822   0.372   0.284   0.096   0.515   0.571   0.788
              0.017   0.028   0.035   0.032   0.046
  16  3.944   0.408   0.562   0.454   0.495   0.599   0.479   0.440   0.331
              0.032   0.049   0.040   0.023   0.033
  17  3.800   0.301   0.608   0.442   0.291   0.587   0.514   0.593   0.334
              0.036   0.036   0.023   0.011   0.024
  18  3.785   0.297   0.612   0.326   0.371   0.578   0.596   0.535   0.337
              0.033   0.042   0.025   0.013   0.018
  19  3.815   0.290   0.606   0.363   0.408   0.622   0.570   0.510   0.323
              0.031   0.042   0.023   0.012   0.017
  20  3.811   0.302   0.601   0.470   0.304   0.596   0.492   0.585   0.338
              0.034   0.037   0.022   0.011   0.021
  21  3.891   0.373   0.590   0.270   0.445   0.573   0.609   0.487   0.353
              0.045   0.046   0.043   0.022   0.032
  22  3.938   0.407   0.568   0.455   0.510   0.550   0.478   0.409   0.381
              0.036   0.046   0.034   0.024   0.041
  23  3.786   0.302   0.615   0.409   0.432   0.410   0.532   0.467   0.484
              0.035   0.036   0.021   0.015   0.027
  24  3.799   0.309   0.604   0.382   0.415   0.507   0.553   0.483   0.417
              0.037   0.036   0.018   0.012   0.028
  25  3.823   0.297   0.602   0.422   0.446   0.528   0.524   0.470   0.407
              0.036   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.494   0.435   0.511   0.430   0.472
              0.035   0.035   0.020   0.012   0.023
  27  3.893   0.373   0.590   0.279   0.514   0.503   0.598   0.421   0.425
              0.045   0.042   0.038   0.021   0.044
  30  3.380  -0.157   0.882   0.106   0.217   0.166   0.745   0.631   0.686
              0.009   0.013   0.037   0.016   0.028
  31  3.380  -0.157   0.882   0.126   0.230   0.134   0.722   0.618   0.721
              0.008   0.013   0.033   0.024   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.240   0.850   0.286   0.031   0.036   0.037
  34  1.238   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.033   0.025
  37  1.239   0.863   0.273   0.021   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.178   0.755   0.337   0.023   0.024   0.039
  41  1.237   0.848   0.287   0.026   0.040   0.037
  42  1.239   0.837   0.296   0.033   0.035   0.037
  43  1.245   0.845   0.288   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.825   0.300   0.028   0.036   0.041
  46  1.232   0.834   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.033   0.032
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.177   0.730   0.347   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.034   0.030   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.627   0.331   0.732   0.756   0.818   0.383   0.448   0.421   0.613
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.388   1.363   1.652   0.965   0.046   0.038   0.126
              0.083   0.033   0.030   0.050   0.062
  28  6.072   1.250   0.372   1.071   1.409   1.567   0.093   0.050   0.015
              0.050   0.055   0.046   0.035   0.059
  29  6.075   1.250   0.371   0.985   1.379   1.689   0.114   0.037   0.005
              0.049   0.066   0.049   0.029   0.053

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    166
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72856994   10.26256509    8.96950993   1       1  C
    0.61368625    8.87251786    9.09207062   1       2  C
   -0.41347107   11.09685605    8.87870645   1       3  C
   -0.66224679    8.26341335    9.16555445   1       4  C
   -1.70333901   10.48420399    8.79256681   1       5  C
   -1.80992494    9.07905777    8.99589973   1       6  C
   -2.86457704   11.23321854    8.47931187   3       7  N
   -4.08679826   10.96893478    9.12929701   1       8  C
   -3.40998829    8.29200685    8.89342680   4       9  S
   -4.44177095    9.62955165    9.44777315   1      10  C
   -4.99964660   12.00345792    9.44887737   1      11  C
   -6.23513163   11.70745265   10.05878856   1      12  C
   -5.65790079    9.34501608   10.09791196   1      13  C
   -6.56521561   10.38199190   10.39453021   1      14  C
   -2.81500895   12.33566170    7.52801435   1      15  C
   -0.77664065    6.78847179    9.38250775   1      16  C
   -0.17078298    5.87191482    8.49436594   1      17  C
   -1.46078053    6.26956215   10.51157947   1      18  C
   -0.24899989    4.48197453    8.70717601   1      19  C
   -1.53239117    4.89004453   10.74050139   1      20  C
   -0.93272163    3.97369564    9.83603384   1      21  C
   -0.22388014   12.57410806    8.96006066   1      22  C
   -0.95656934   13.34593710    9.89502470   1      23  C
    0.74296976   13.24445728    8.16783346   1      24  C
   -0.73865538   14.72744168   10.04142275   1      25  C
    0.96666061   14.62213165    8.30308333   1      26  C
    0.23221712   15.38588032    9.24784308   1      27  C
    0.62281987   17.11402531    9.33673456   4      28  S
   -1.09820506    2.25331637   10.23810618   4      29  S
   -0.42375160   17.70832971   10.69306799   1      30  C
   -0.34260320    1.42482214    8.81345701   1      31  C
    1.72482073   10.73688812    9.01658725   2      32  H
    1.51565759    8.24450787    9.20003258   2      33  H
   -4.74328502   13.05059363    9.21153184   2      34  H
   -6.93908763   12.52865959   10.28195410   2      35  H
   -5.90374754    8.29474617   10.33969577   2      36  H
   -7.52823617   10.15070446   10.88336903   2      37  H
   -1.93558142   12.20027466    6.86410326   2      38  H
   -2.72505839   13.34372517    7.99762580   2      39  H
   -3.73876278   12.31106345    6.90595604   2      40  H
    0.36216406    6.25406530    7.60387540   2      41  H
   -1.93273907    6.96927226   11.22423127   2      42  H
    0.22854693    3.80162658    7.98187589   2      43  H
   -2.05973544    4.50823735   11.63422964   2      44  H
   -1.70265078   12.84515278   10.54007519   2      45  H
    1.32343769   12.67157509    7.42131976   2      46  H
   -1.32674968   15.28456893   10.79139417   2      47  H
    1.72427303   15.12115826    7.67012925   2      48  H
   -1.50590120   17.61874220   10.45479322   2      49  H
   -0.19698689   17.18877111   11.64947755   2      50  H
   -0.17447305   18.78444505   10.80685114   2      51  H
    0.73684847    1.67057817    8.70917462   2      52  H
   -0.88095501    1.66061832    7.86948902   2      53  H
   -0.43780457    0.33709308    9.01594983   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   167
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       9:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  158   41:   49    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     154:  165   50:   58    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  153   50:   58    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  175   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   59:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     176:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    8    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   59:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3      10:  158    1:   36   45:   51
           4      60:  158    1:   37   52:  180
           5       1:   59    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   54
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16       1:    9    1:   36   45:   51
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   54
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     157:  168   30:   50   36:   44
          25       1:   12   69:  180    1:   35
          26       1:    7   68:  180   36:   44
          27     167:  180   51:   68   36:   44
          28      13:  148   52:   91   55:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32     138:  158   37:   51   45:   51
          33     171:  180   61:  180    1:   35
          34     174:  180   69:  180   36:   44
          35       1:    9    1:   34   38:   44
          36      73:  148   92:  180   55:  180
          37     174:  180   73:  180   52:  180
          38     172:  180    1:   25   53:  180
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     144:  158   38:   51   52:  180
          42     170:  180   29:   51   45:   52
          43       1:    6   71:  180   45:   54
          44       1:   72   92:  180   55:  180
          45      10:  151   51:   68    1:   35
          46      14:  148   52:   70   45:   54
          47     152:  166   51:   60    1:   35
          48     159:  169   29:   51   45:   52
          49      13:  151   69:  180    1:   35
          50     152:  173   69:  180   36:   44
          51     173:  180   69:  180   45:   51
          52       1:   18   35:   50   38:   44
          53     152:  170   61:  180    1:   35
          54      16:  151   51:   67   36:   44
          55     167:  180   51:   60    1:   35
          56     172:  180    1:   28   45:   52
          57     157:  174    1:   31    1:   35
          58     157:  172    1:   29   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61       1:   12   52:   91   55:  180
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54375

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2041    -5649.2037    -5649.2037  0.00016 -3.1496
   scf:    2    -5649.2041    -5649.2040    -5649.2040  0.00047 -3.1455
   scf:    3    -5649.2041    -5649.2038    -5649.2038  0.00011 -3.1484
   scf:    4    -5649.2041    -5649.2040    -5649.2040  0.00005 -3.1491

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00004739
SCF cycle converged after    4 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2041

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.007299    0.015742    0.024153
----------------------------------------
   Max    0.038970
   Res    0.008899    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.038970    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.00        0.00        0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.1999
Target enthalpy (eV/cell)    -5649.2041
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.797   0.294   0.609   0.422   0.747   0.166   0.528   0.196   0.707
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.365   0.756   0.223   0.568   0.197   0.665
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.455   0.710   0.455   0.477   0.246   0.491
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.429   0.550   0.471   0.688   0.494   0.464   0.249   0.464
              0.054   0.029   0.008   0.038   0.048
   5  4.146   0.519   0.492   0.560   0.736   0.588   0.408   0.244   0.359
              0.064   0.037   0.015   0.055   0.069
   6  3.942   0.395   0.580   0.381   0.704   0.265   0.557   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.509   0.497   0.494   0.694   0.624   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.056
  10  3.905   0.371   0.589   0.316   0.600   0.400   0.576   0.350   0.524
              0.048   0.041   0.026   0.025   0.042
  11  3.805   0.304   0.602   0.133   0.690   0.508   0.727   0.269   0.452
              0.031   0.017   0.015   0.020   0.036
  12  3.772   0.281   0.614   0.268   0.674   0.371   0.635   0.261   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.805   0.299   0.603   0.127   0.688   0.549   0.741   0.257   0.416
              0.027   0.015   0.018   0.023   0.043
  14  3.776   0.277   0.616   0.472   0.617   0.232   0.480   0.312   0.644
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.075   0.822   0.372   0.284   0.096   0.515   0.571   0.788
              0.017   0.028   0.035   0.032   0.046
  16  3.944   0.408   0.562   0.454   0.495   0.599   0.479   0.440   0.331
              0.032   0.049   0.040   0.023   0.033
  17  3.799   0.301   0.608   0.442   0.290   0.587   0.514   0.593   0.334
              0.036   0.036   0.023   0.011   0.024
  18  3.785   0.297   0.612   0.326   0.371   0.578   0.596   0.535   0.337
              0.033   0.042   0.025   0.013   0.018
  19  3.815   0.290   0.606   0.363   0.408   0.622   0.570   0.510   0.322
              0.031   0.042   0.023   0.012   0.017
  20  3.812   0.302   0.601   0.470   0.304   0.597   0.492   0.585   0.338
              0.034   0.037   0.022   0.011   0.021
  21  3.891   0.373   0.590   0.270   0.445   0.573   0.609   0.487   0.353
              0.045   0.046   0.043   0.022   0.032
  22  3.939   0.407   0.568   0.455   0.510   0.550   0.478   0.409   0.381
              0.036   0.046   0.034   0.024   0.041
  23  3.786   0.302   0.615   0.409   0.432   0.410   0.532   0.467   0.484
              0.035   0.036   0.021   0.015   0.027
  24  3.799   0.309   0.604   0.382   0.415   0.507   0.553   0.483   0.417
              0.037   0.036   0.018   0.012   0.028
  25  3.823   0.297   0.602   0.422   0.446   0.528   0.524   0.470   0.407
              0.036   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.494   0.435   0.511   0.430   0.472
              0.035   0.035   0.020   0.012   0.023
  27  3.893   0.373   0.590   0.279   0.514   0.503   0.598   0.421   0.425
              0.045   0.042   0.038   0.021   0.044
  30  3.380  -0.157   0.882   0.106   0.217   0.166   0.745   0.631   0.686
              0.009   0.013   0.037   0.016   0.028
  31  3.380  -0.157   0.882   0.126   0.230   0.134   0.722   0.618   0.721
              0.008   0.013   0.033   0.024   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.028   0.035   0.041
  33  1.240   0.850   0.286   0.031   0.036   0.037
  34  1.238   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.033   0.025
  37  1.239   0.863   0.273   0.021   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.178   0.755   0.337   0.023   0.024   0.039
  41  1.237   0.848   0.287   0.026   0.040   0.037
  42  1.239   0.837   0.296   0.033   0.035   0.037
  43  1.245   0.845   0.289   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.825   0.300   0.028   0.036   0.041
  46  1.232   0.834   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.176   0.728   0.349   0.034   0.033   0.032
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.177   0.730   0.347   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.034   0.030   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.627   0.331   0.732   0.756   0.818   0.383   0.448   0.421   0.613
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.238   0.388   1.363   1.652   0.965   0.046   0.038   0.126
              0.083   0.033   0.030   0.050   0.062
  28  6.072   1.250   0.372   1.071   1.409   1.567   0.093   0.050   0.015
              0.050   0.055   0.046   0.035   0.059
  29  6.075   1.250   0.371   0.985   1.379   1.689   0.114   0.037   0.005
              0.049   0.066   0.049   0.029   0.053

mulliken: Qtot =      154.000

cgvc: Finished line minimization   69.  Mean atomic displacement =    0.0049

                     ====================================
                        Begin CG opt. move =    167
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72844328   10.26226882    8.96893169   1       1  C
    0.61265505    8.87289245    9.09213753   1       2  C
   -0.41422185   11.09685771    8.87773579   1       3  C
   -0.66289711    8.26323735    9.16611115   1       4  C
   -1.70332144   10.48460760    8.79252259   1       5  C
   -1.81056008    9.07981672    8.99571561   1       6  C
   -2.86424416   11.23338697    8.47988256   3       7  N
   -4.08642891   10.96986963    9.13005639   1       8  C
   -3.41039384    8.29272738    8.89343606   4       9  S
   -4.44114996    9.63045195    9.44844498   1      10  C
   -4.99919018   12.00477226    9.45002210   1      11  C
   -6.23345414   11.70835310   10.06181159   1      12  C
   -5.65741844    9.34582982   10.09930250   1      13  C
   -6.56416603   10.38309813   10.39741774   1      14  C
   -2.81484214   12.33629866    7.52750737   1      15  C
   -0.77610440    6.78894164    9.38284897   1      16  C
   -0.16941478    5.87277336    8.49525370   1      17  C
   -1.46396509    6.26866872   10.51000490   1      18  C
   -0.24726124    4.48275875    8.70809494   1      19  C
   -1.53580119    4.88901565   10.73803282   1      20  C
   -0.93315274    3.97315459    9.83482638   1      21  C
   -0.22360278   12.57474994    8.95928066   1      22  C
   -0.95676274   13.34592950    9.89386249   1      23  C
    0.74482175   13.24498063    8.16931191   1      24  C
   -0.74006496   14.72769620   10.04014633   1      25  C
    0.96843510   14.62235799    8.30424707   1      26  C
    0.23255860   15.38558154    9.24755016   1      27  C
    0.62135200   17.11559813    9.33485031   4      28  S
   -1.09954928    2.25292521   10.23604964   4      29  S
   -0.42427689   17.70899670   10.69271153   1      30  C
   -0.34154496    1.42351140    8.81316937   1      31  C
    1.72519395   10.73685785    9.01415561   2      32  H
    1.51407452    8.24382375    9.20127912   2      33  H
   -4.74209017   13.05234163    9.21418132   2      34  H
   -6.93750332   12.52960832   10.28456396   2      35  H
   -5.90256797    8.29618555   10.34170340   2      36  H
   -7.52646080   10.15236862   10.88704582   2      37  H
   -1.93558635   12.20057952    6.86366539   2      38  H
   -2.72518266   13.34415467    7.99715953   2      39  H
   -3.73845354   12.30978731    6.90600602   2      40  H
    0.36471887    6.25554932    7.60598328   2      41  H
   -1.93749766    6.96783599   11.22257484   2      42  H
    0.23173583    3.80228904    7.98349245   2      43  H
   -2.06509967    4.50621290   11.62980439   2      44  H
   -1.70430051   12.84548388   10.53802740   2      45  H
    1.32597523   12.67191708    7.42252039   2      46  H
   -1.32930177   15.28449397   10.78893781   2      47  H
    1.72628767   15.12108516    7.67189406   2      48  H
   -1.50669823   17.62117670   10.45581066   2      49  H
   -0.19738038   17.18704772   11.64777652   2      50  H
   -0.17334168   18.78441773   10.80800096   2      51  H
    0.73764193    1.66954763    8.71101365   2      52  H
   -0.87786878    1.65893976    7.86855670   2      53  H
   -0.43745740    0.33594383    9.01617343   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   168
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       9:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  152   50:   59    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     153:  165   50:   59    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  158   41:   49    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  175   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   60:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     176:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    8    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   60:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      60:  158    1:   37   52:  180
           5       1:   59    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26     138:  158   37:   51   45:   51
          27       1:    6   71:  180   45:   55
          28      22:  148   52:   93   56:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33      13:  151   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   69:  180   45:   51
          36     173:  180    1:   29   36:   44
          37       1:   21   52:   93   56:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     171:  180   61:  180    1:   35
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   94:  180   56:  180
          45     174:  180   73:  180   52:  180
          46     144:  158   38:   51   52:  180
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49     167:  180   51:   60    1:   35
          50     152:  173   69:  180   36:   44
          51       1:   18   35:   50   38:   44
          52      75:  148   94:  180   56:  180
          53      10:  151   51:   68    1:   35
          54      16:  151   51:   67   36:   44
          55     157:  172    1:   29   36:   44
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     174:  180   69:  180   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     152:  170   61:  180    1:   35
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54360

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2043    -5649.2036    -5649.2036  0.00129 -3.1434
   scf:    2    -5649.2045    -5649.2041    -5649.2041  0.00169 -3.1549
   scf:    3    -5649.2043    -5649.2040    -5649.2040  0.00100 -3.1491
   scf:    4    -5649.2043    -5649.2042    -5649.2042  0.00033 -3.1433
   scf:    5    -5649.2043    -5649.2042    -5649.2042  0.00006 -3.1462

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00006459
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2043

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.011609    0.017908    0.016306
----------------------------------------
   Max    0.029141
   Res    0.010388    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.029141    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.00        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.1965
Target enthalpy (eV/cell)    -5649.2043
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.422   0.747   0.166   0.528   0.196   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.365   0.755   0.224   0.568   0.198   0.665
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.710   0.455   0.477   0.246   0.491
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.429   0.550   0.471   0.689   0.494   0.465   0.248   0.464
              0.054   0.029   0.008   0.038   0.048
   5  4.147   0.518   0.493   0.559   0.735   0.588   0.409   0.244   0.359
              0.064   0.037   0.015   0.055   0.069
   6  3.942   0.395   0.580   0.381   0.704   0.265   0.557   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.510   0.497   0.494   0.694   0.624   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.056
  10  3.905   0.371   0.589   0.316   0.599   0.400   0.576   0.350   0.523
              0.048   0.041   0.026   0.025   0.042
  11  3.805   0.304   0.602   0.133   0.691   0.508   0.727   0.269   0.452
              0.031   0.017   0.015   0.020   0.036
  12  3.771   0.281   0.614   0.268   0.673   0.371   0.635   0.261   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.805   0.299   0.603   0.126   0.688   0.549   0.741   0.257   0.415
              0.027   0.015   0.018   0.023   0.043
  14  3.776   0.277   0.616   0.472   0.617   0.232   0.480   0.312   0.644
              0.034   0.031   0.008   0.012   0.041
  15  3.529  -0.076   0.822   0.372   0.284   0.095   0.515   0.571   0.788
              0.017   0.028   0.034   0.032   0.046
  16  3.944   0.408   0.562   0.454   0.495   0.599   0.479   0.439   0.331
              0.032   0.049   0.040   0.023   0.033
  17  3.799   0.301   0.608   0.441   0.291   0.586   0.514   0.592   0.335
              0.036   0.036   0.023   0.011   0.024
  18  3.785   0.298   0.612   0.327   0.372   0.578   0.596   0.534   0.338
              0.033   0.042   0.025   0.013   0.019
  19  3.815   0.290   0.605   0.363   0.409   0.622   0.570   0.509   0.323
              0.031   0.042   0.023   0.012   0.017
  20  3.811   0.302   0.601   0.469   0.305   0.595   0.492   0.584   0.339
              0.034   0.037   0.022   0.011   0.021
  21  3.891   0.373   0.590   0.270   0.445   0.572   0.609   0.487   0.354
              0.046   0.046   0.043   0.022   0.032
  22  3.938   0.407   0.568   0.455   0.510   0.549   0.478   0.409   0.382
              0.036   0.046   0.034   0.024   0.041
  23  3.786   0.303   0.615   0.409   0.433   0.409   0.532   0.467   0.485
              0.035   0.036   0.021   0.015   0.027
  24  3.800   0.309   0.603   0.382   0.416   0.507   0.553   0.482   0.417
              0.037   0.036   0.018   0.012   0.028
  25  3.823   0.297   0.603   0.422   0.447   0.527   0.524   0.470   0.407
              0.036   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.494   0.434   0.511   0.430   0.473
              0.035   0.035   0.020   0.012   0.023
  27  3.893   0.374   0.589   0.280   0.515   0.503   0.598   0.420   0.425
              0.045   0.042   0.037   0.021   0.044
  30  3.380  -0.157   0.882   0.106   0.218   0.165   0.745   0.630   0.687
              0.009   0.013   0.037   0.016   0.028
  31  3.380  -0.158   0.882   0.126   0.230   0.134   0.722   0.619   0.722
              0.008   0.013   0.033   0.024   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.034   0.041
  33  1.240   0.850   0.286   0.031   0.036   0.037
  34  1.238   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.033   0.025
  37  1.239   0.863   0.273   0.021   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.178   0.755   0.337   0.023   0.024   0.039
  41  1.237   0.848   0.288   0.026   0.040   0.037
  42  1.239   0.837   0.296   0.033   0.035   0.037
  43  1.245   0.845   0.288   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.825   0.300   0.028   0.036   0.041
  46  1.232   0.834   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.175   0.728   0.349   0.034   0.033   0.032
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.177   0.730   0.347   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.034   0.030   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.627   0.332   0.732   0.757   0.818   0.383   0.448   0.421   0.613
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.237   0.388   1.362   1.652   0.965   0.046   0.038   0.126
              0.083   0.033   0.030   0.050   0.062
  28  6.073   1.250   0.371   1.071   1.409   1.568   0.093   0.050   0.015
              0.050   0.055   0.046   0.035   0.059
  29  6.075   1.250   0.372   0.984   1.380   1.688   0.114   0.037   0.005
              0.049   0.066   0.049   0.029   0.053

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    168
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72845940   10.26230651    8.96900525   1       1  C
    0.61278623    8.87284480    9.09212901   1       2  C
   -0.41412634   11.09685749    8.87785927   1       3  C
   -0.66281438    8.26325974    9.16604033   1       4  C
   -1.70332368   10.48455625    8.79252822   1       5  C
   -1.81047928    9.07972018    8.99573903   1       6  C
   -2.86428650   11.23336555    8.47980996   3       7  N
   -4.08647589   10.96975071    9.12995979   1       8  C
   -3.41034225    8.29263572    8.89343488   4       9  S
   -4.44122895    9.63033742    9.44835952   1      10  C
   -4.99924824   12.00460506    9.44987648   1      11  C
   -6.23366753   11.70823855   10.06142703   1      12  C
   -5.65747980    9.34572631   10.09912561   1      13  C
   -6.56429954   10.38295741   10.39705042   1      14  C
   -2.81486336   12.33621763    7.52757187   1      15  C
   -0.77617261    6.78888187    9.38280556   1      16  C
   -0.16958883    5.87266414    8.49514077   1      17  C
   -1.46355999    6.26878237   10.51020520   1      18  C
   -0.24748241    4.48265899    8.70797804   1      19  C
   -1.53536741    4.88914654   10.73834684   1      20  C
   -0.93309790    3.97322342    9.83497998   1      21  C
   -0.22363806   12.57466829    8.95937988   1      22  C
   -0.95673814   13.34593047    9.89401033   1      23  C
    0.74458616   13.24491405    8.16912384   1      24  C
   -0.73988565   14.72766382   10.04030870   1      25  C
    0.96820937   14.62232920    8.30409903   1      26  C
    0.23251516   15.38561954    9.24758742   1      27  C
    0.62153873   17.11539805    9.33509000   4      28  S
   -1.09937828    2.25297497   10.23631125   4      29  S
   -0.42421007   17.70891186   10.69275688   1      30  C
   -0.34167958    1.42367814    8.81320596   1      31  C
    1.72514647   10.73686170    9.01446494   2      32  H
    1.51427590    8.24391078    9.20112055   2      33  H
   -4.74224217   13.05211927    9.21384428   2      34  H
   -6.93770486   12.52948763   10.28423196   2      35  H
   -5.90271802    8.29600245   10.34144801   2      36  H
   -7.52668664   10.15215693   10.88657810   2      37  H
   -1.93558572   12.20054074    6.86372109   2      38  H
   -2.72516685   13.34410004    7.99721885   2      39  H
   -3.73849288   12.30994964    6.90599966   2      40  H
    0.36439388    6.25536054    7.60571514   2      41  H
   -1.93689233    6.96801869   11.22278555   2      42  H
    0.23133017    3.80220477    7.98328681   2      43  H
   -2.06441729    4.50647043   11.63036732   2      44  H
   -1.70409065   12.84544176   10.53828790   2      45  H
    1.32565244   12.67187357    7.42236766   2      46  H
   -1.32897712   15.28450350   10.78925028   2      47  H
    1.72603139   15.12109446    7.67166956   2      48  H
   -1.50659684   17.62086701   10.45568123   2      49  H
   -0.19733032   17.18726695   11.64799290   2      50  H
   -0.17348560   18.78442121   10.80785469   2      51  H
    0.73754100    1.66967872    8.71077971   2      52  H
   -0.87826137    1.65915329    7.86867530   2      53  H
   -0.43750156    0.33609002    9.01614498   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   169
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       9:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  152   50:   59    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     153:  165   50:   59    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  158   41:   49    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  175   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   60:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     176:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    8    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   60:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3       9:  158    1:   36   45:   51
           4      60:  158    1:   37   52:  180
           5       1:   59    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16     157:  168   30:   50   36:   44
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     167:  180   51:   68   36:   44
          25       1:   12   69:  180    1:   35
          26     138:  158   37:   51   45:   51
          27       1:    6   71:  180   45:   55
          28      22:  148   52:   93   56:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32       1:    9    1:   34   38:   44
          33      13:  151   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   69:  180   45:   51
          36     173:  180    1:   29   36:   44
          37       1:   21   52:   93   56:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     170:  180   29:   51   45:   52
          41     171:  180   61:  180    1:   35
          42       1:    7   68:  180   36:   44
          43     159:  169   29:   51   45:   52
          44       1:   74   94:  180   56:  180
          45     174:  180   73:  180   52:  180
          46     144:  158   38:   51   52:  180
          47     152:  166   51:   60    1:   35
          48     172:  180    1:   28   45:   52
          49     167:  180   51:   60    1:   35
          50     152:  173   69:  180   36:   44
          51       1:   18   35:   50   38:   44
          52      75:  148   94:  180   56:  180
          53      10:  151   51:   68    1:   35
          54      16:  151   51:   67   36:   44
          55     157:  172    1:   29   36:   44
          56       1:    8    1:   36   45:   51
          57     157:  174    1:   31    1:   35
          58     174:  180   69:  180   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     152:  170   61:  180    1:   35
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54360

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2043    -5649.2043    -5649.2043  0.00016 -3.1454
   scf:    2    -5649.2043    -5649.2042    -5649.2042  0.00032 -3.1491
   scf:    3    -5649.2043    -5649.2043    -5649.2043  0.00013 -3.1466
   scf:    4    -5649.2043    -5649.2043    -5649.2043  0.00005 -3.1459

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00004781
SCF cycle converged after    4 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2043

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.011429    0.016945    0.017847
----------------------------------------
   Max    0.025042
   Res    0.008920    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.025042    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.00        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2036
Target enthalpy (eV/cell)    -5649.2043
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.422   0.747   0.166   0.528   0.196   0.707
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.365   0.756   0.224   0.568   0.198   0.665
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.710   0.455   0.477   0.246   0.491
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.429   0.550   0.471   0.689   0.494   0.465   0.248   0.464
              0.054   0.029   0.008   0.038   0.048
   5  4.146   0.518   0.493   0.559   0.735   0.588   0.409   0.244   0.359
              0.064   0.037   0.015   0.055   0.069
   6  3.942   0.395   0.580   0.381   0.704   0.265   0.557   0.269   0.610
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.510   0.497   0.494   0.694   0.624   0.489   0.256   0.307
              0.065   0.042   0.034   0.044   0.056
  10  3.905   0.371   0.589   0.316   0.599   0.400   0.576   0.350   0.523
              0.048   0.041   0.026   0.025   0.042
  11  3.805   0.304   0.602   0.133   0.691   0.508   0.727   0.269   0.452
              0.031   0.017   0.015   0.020   0.036
  12  3.772   0.281   0.614   0.268   0.673   0.371   0.635   0.261   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.805   0.299   0.603   0.126   0.688   0.549   0.741   0.257   0.415
              0.027   0.015   0.018   0.023   0.043
  14  3.776   0.277   0.616   0.472   0.617   0.232   0.480   0.312   0.644
              0.034   0.031   0.008   0.012   0.041
  15  3.529  -0.075   0.822   0.372   0.284   0.095   0.515   0.571   0.788
              0.017   0.028   0.034   0.032   0.046
  16  3.944   0.408   0.562   0.454   0.495   0.599   0.479   0.439   0.331
              0.032   0.049   0.040   0.023   0.033
  17  3.799   0.301   0.608   0.441   0.291   0.587   0.514   0.592   0.335
              0.036   0.036   0.023   0.011   0.024
  18  3.785   0.298   0.612   0.327   0.372   0.578   0.596   0.534   0.337
              0.033   0.042   0.025   0.013   0.019
  19  3.815   0.290   0.606   0.363   0.409   0.622   0.570   0.509   0.323
              0.031   0.042   0.023   0.012   0.017
  20  3.811   0.302   0.601   0.469   0.305   0.595   0.492   0.584   0.339
              0.034   0.037   0.022   0.011   0.021
  21  3.891   0.373   0.590   0.270   0.445   0.572   0.609   0.487   0.354
              0.046   0.046   0.043   0.022   0.032
  22  3.938   0.407   0.568   0.455   0.510   0.549   0.478   0.409   0.382
              0.036   0.046   0.034   0.024   0.041
  23  3.786   0.303   0.615   0.409   0.433   0.409   0.532   0.467   0.485
              0.035   0.036   0.021   0.015   0.027
  24  3.800   0.309   0.603   0.382   0.416   0.507   0.553   0.483   0.417
              0.037   0.036   0.018   0.012   0.028
  25  3.823   0.297   0.603   0.422   0.447   0.527   0.524   0.470   0.407
              0.036   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.494   0.434   0.511   0.430   0.473
              0.035   0.035   0.020   0.012   0.023
  27  3.893   0.374   0.589   0.279   0.515   0.503   0.598   0.420   0.425
              0.045   0.042   0.037   0.021   0.044
  30  3.380  -0.157   0.882   0.106   0.218   0.166   0.745   0.630   0.687
              0.009   0.013   0.037   0.016   0.028
  31  3.380  -0.157   0.882   0.126   0.230   0.134   0.722   0.619   0.722
              0.008   0.013   0.033   0.024   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.034   0.041
  33  1.240   0.850   0.286   0.031   0.036   0.037
  34  1.238   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.033   0.025
  37  1.239   0.863   0.273   0.021   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.178   0.755   0.337   0.023   0.024   0.039
  41  1.237   0.848   0.288   0.026   0.040   0.037
  42  1.239   0.837   0.296   0.033   0.035   0.037
  43  1.245   0.845   0.288   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.042   0.037
  45  1.230   0.825   0.300   0.028   0.036   0.041
  46  1.232   0.834   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.177   0.730   0.348   0.032   0.031   0.036
  50  1.175   0.728   0.349   0.034   0.033   0.032
  51  1.171   0.736   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.177   0.730   0.347   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.034   0.030   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.627   0.332   0.732   0.757   0.818   0.383   0.448   0.421   0.613
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.237   0.388   1.363   1.652   0.965   0.046   0.038   0.126
              0.083   0.033   0.030   0.050   0.062
  28  6.073   1.250   0.371   1.071   1.408   1.568   0.093   0.050   0.015
              0.050   0.055   0.046   0.035   0.059
  29  6.074   1.250   0.372   0.984   1.380   1.688   0.114   0.037   0.005
              0.049   0.066   0.049   0.029   0.053

mulliken: Qtot =      154.000

cgvc: Finished line minimization   70.  Mean atomic displacement =    0.0042

                     ====================================
                        Begin CG opt. move =    169
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72786992   10.26270756    8.96820653   1       1  C
    0.61216666    8.87241969    9.09203154   1       2  C
   -0.41434258   11.09739330    8.87698576   1       3  C
   -0.66363671    8.26345232    9.16654798   1       4  C
   -1.70382252   10.48502828    8.79241122   1       5  C
   -1.81086934    9.07974205    8.99541699   1       6  C
   -2.86399368   11.23393296    8.47994703   3       7  N
   -4.08625609   10.97061234    9.13084583   1       8  C
   -3.41013356    8.29339941    8.89340688   4       9  S
   -4.44117252    9.63123708    9.44920385   1      10  C
   -4.99841416   12.00533507    9.45069547   1      11  C
   -6.23207005   11.70931569   10.06408619   1      12  C
   -5.65691299    9.34710005   10.10047817   1      13  C
   -6.56338095   10.38421737   10.39915564   1      14  C
   -2.81457240   12.33597574    7.52752323   1      15  C
   -0.77599241    6.78915045    9.38353378   1      16  C
   -0.16832393    5.87294927    8.49592539   1      17  C
   -1.46607798    6.26830095   10.50864257   1      18  C
   -0.24558704    4.48327809    8.70842707   1      19  C
   -1.53825260    4.88822033   10.73610552   1      20  C
   -0.93328522    3.97317441    9.83406508   1      21  C
   -0.22370458   12.57480919    8.95873193   1      22  C
   -0.95723162   13.34625111    9.89325518   1      23  C
    0.74625732   13.24480066    8.16989716   1      24  C
   -0.74056963   14.72803514   10.03924034   1      25  C
    0.97007776   14.62261791    8.30527199   1      26  C
    0.23268105   15.38593846    9.24759792   1      27  C
    0.62025602   17.11596291    9.33325312   4      28  S
   -1.10083197    2.25249832   10.23479093   4      29  S
   -0.42451969   17.70957596   10.69243838   1      30  C
   -0.34063946    1.42226910    8.81303531   1      31  C
    1.72545705   10.73686193    9.01239067   2      32  H
    1.51293751    8.24349070    9.20239011   2      33  H
   -4.74127782   13.05332231    9.21602522   2      34  H
   -6.93636752   12.53041371   10.28670890   2      35  H
   -5.90158976    8.29672420   10.34356773   2      36  H
   -7.52509600   10.15344592   10.88952697   2      37  H
   -1.93563731   12.20086107    6.86328269   2      38  H
   -2.72506611   13.34513799    7.99683876   2      39  H
   -3.73836929   12.30899550    6.90624186   2      40  H
    0.36632109    6.25660288    7.60729143   2      41  H
   -1.94130431    6.96648631   11.22148859   2      42  H
    0.23415793    3.80291406    7.98462776   2      43  H
   -2.06937265    4.50460818   11.62677595   2      44  H
   -1.70546906   12.84577021   10.53637664   2      45  H
    1.32758680   12.67257067    7.42342399   2      46  H
   -1.33103392   15.28430018   10.78719062   2      47  H
    1.72778402   15.12099467    7.67323741   2      48  H
   -1.50735894   17.62298126   10.45661744   2      49  H
   -0.19765443   17.18596436   11.64649086   2      50  H
   -0.17286345   18.78464132   10.80909939   2      51  H
    0.73836791    1.66856730    8.71254410   2      52  H
   -0.87548832    1.65762406    7.86767537   2      53  H
   -0.43724584    0.33503567    9.01615390   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   170
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       9:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  152   50:   59    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     153:  165   50:   59    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  158   41:   49    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  175   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   60:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     176:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    8    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   60:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3      10:  158    1:   36   45:   51
           4      60:  158    1:   37   52:  180
           5       1:   59    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16       1:    9    1:   36   45:   51
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     157:  168   30:   50   36:   44
          25       1:   12   69:  180    1:   35
          26     167:  180   51:   68   36:   44
          27       1:    6   71:  180   45:   55
          28      22:  148   52:   93   56:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32     138:  158   37:   51   45:   51
          33      13:  151   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   69:  180   45:   51
          36       1:    9    1:   34   38:   44
          37       1:   21   52:   93   56:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     171:  180   61:  180    1:   35
          42       1:    7   68:  180   36:   44
          43     170:  180   29:   51   45:   52
          44       1:   74   94:  180   56:  180
          45     174:  180   73:  180   52:  180
          46     144:  158   38:   51   52:  180
          47     152:  166   51:   60    1:   35
          48     159:  169   29:   51   45:   52
          49     167:  180   51:   60    1:   35
          50     152:  173   69:  180   36:   44
          51       1:   18   35:   50   38:   44
          52      75:  148   94:  180   56:  180
          53      10:  151   51:   68    1:   35
          54      16:  151   51:   67   36:   44
          55     157:  172    1:   29   36:   44
          56     172:  180    1:   28   45:   52
          57     157:  174    1:   31    1:   35
          58     174:  180   69:  180   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     152:  170   61:  180    1:   35
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54308

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2045    -5649.2062    -5649.2062  0.00106 -3.1465
   scf:    2    -5649.2047    -5649.2044    -5649.2044  0.00174 -3.1619
   scf:    3    -5649.2045    -5649.2051    -5649.2051  0.00069 -3.1546
   scf:    4    -5649.2045    -5649.2045    -5649.2045  0.00029 -3.1510
   scf:    5    -5649.2045    -5649.2044    -5649.2044  0.00006 -3.1513

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005758
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2045

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.014947    0.014655    0.016340
----------------------------------------
   Max    0.026507
   Res    0.008405    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.026507    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.00        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2117
Target enthalpy (eV/cell)    -5649.2045
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.423   0.748   0.166   0.527   0.196   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.364   0.756   0.224   0.568   0.198   0.665
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.455   0.710   0.455   0.477   0.246   0.491
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.429   0.550   0.472   0.689   0.494   0.465   0.248   0.464
              0.054   0.029   0.008   0.038   0.048
   5  4.147   0.519   0.492   0.560   0.736   0.588   0.408   0.244   0.359
              0.064   0.037   0.015   0.055   0.069
   6  3.942   0.395   0.580   0.380   0.704   0.264   0.557   0.269   0.611
              0.049   0.035   0.007   0.040   0.049
   8  4.111   0.509   0.497   0.494   0.694   0.624   0.489   0.257   0.307
              0.065   0.042   0.034   0.044   0.056
  10  3.905   0.371   0.589   0.317   0.599   0.400   0.575   0.350   0.523
              0.048   0.041   0.026   0.025   0.042
  11  3.805   0.304   0.602   0.133   0.690   0.508   0.727   0.269   0.452
              0.031   0.017   0.015   0.020   0.036
  12  3.771   0.281   0.614   0.268   0.673   0.371   0.635   0.262   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.805   0.299   0.603   0.127   0.687   0.549   0.741   0.258   0.415
              0.027   0.015   0.018   0.023   0.043
  14  3.776   0.276   0.616   0.472   0.616   0.233   0.481   0.312   0.644
              0.034   0.031   0.008   0.012   0.041
  15  3.529  -0.075   0.822   0.372   0.285   0.095   0.515   0.570   0.788
              0.017   0.028   0.035   0.032   0.046
  16  3.944   0.408   0.562   0.454   0.496   0.598   0.479   0.439   0.331
              0.032   0.049   0.040   0.023   0.033
  17  3.799   0.301   0.608   0.441   0.292   0.586   0.515   0.591   0.335
              0.036   0.036   0.023   0.011   0.024
  18  3.786   0.298   0.612   0.328   0.372   0.577   0.595   0.533   0.338
              0.033   0.042   0.025   0.013   0.019
  19  3.815   0.290   0.606   0.363   0.410   0.621   0.570   0.508   0.324
              0.031   0.041   0.023   0.012   0.017
  20  3.812   0.302   0.601   0.469   0.307   0.594   0.493   0.583   0.340
              0.034   0.037   0.022   0.011   0.021
  21  3.891   0.373   0.590   0.270   0.446   0.572   0.609   0.486   0.355
              0.046   0.046   0.043   0.022   0.032
  22  3.939   0.407   0.568   0.455   0.510   0.549   0.478   0.409   0.382
              0.036   0.046   0.034   0.024   0.041
  23  3.786   0.302   0.615   0.409   0.433   0.409   0.532   0.466   0.485
              0.035   0.036   0.021   0.015   0.027
  24  3.799   0.309   0.604   0.382   0.416   0.506   0.553   0.482   0.417
              0.037   0.036   0.018   0.012   0.028
  25  3.823   0.296   0.603   0.423   0.448   0.526   0.524   0.469   0.408
              0.036   0.036   0.017   0.012   0.026
  26  3.810   0.302   0.600   0.440   0.495   0.434   0.511   0.430   0.473
              0.035   0.035   0.020   0.012   0.023
  27  3.893   0.374   0.589   0.279   0.515   0.502   0.598   0.420   0.426
              0.045   0.042   0.037   0.021   0.044
  30  3.380  -0.157   0.882   0.106   0.218   0.165   0.745   0.629   0.687
              0.009   0.013   0.037   0.016   0.028
  31  3.380  -0.158   0.882   0.126   0.230   0.134   0.722   0.619   0.721
              0.008   0.013   0.033   0.024   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.034   0.041
  33  1.240   0.850   0.286   0.031   0.036   0.037
  34  1.238   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.033   0.025
  37  1.240   0.863   0.274   0.021   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.178   0.755   0.337   0.023   0.024   0.039
  41  1.237   0.847   0.288   0.026   0.040   0.037
  42  1.239   0.837   0.296   0.033   0.035   0.037
  43  1.245   0.846   0.288   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.041   0.037
  45  1.230   0.825   0.300   0.028   0.036   0.041
  46  1.232   0.834   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.177   0.731   0.348   0.032   0.031   0.036
  50  1.175   0.728   0.349   0.034   0.033   0.032
  51  1.172   0.736   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.177   0.730   0.347   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.034   0.030   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.627   0.331   0.732   0.756   0.817   0.383   0.448   0.421   0.613
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.237   0.388   1.363   1.651   0.965   0.046   0.038   0.126
              0.083   0.033   0.030   0.050   0.062
  28  6.073   1.250   0.371   1.071   1.408   1.569   0.093   0.050   0.015
              0.050   0.056   0.046   0.035   0.059
  29  6.075   1.250   0.371   0.984   1.381   1.688   0.114   0.037   0.005
              0.049   0.066   0.049   0.029   0.053

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    170
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72787236   10.26270590    8.96820983   1       1  C
    0.61216923    8.87242145    9.09203194   1       2  C
   -0.41434169   11.09739108    8.87698938   1       3  C
   -0.66363331    8.26345152    9.16654588   1       4  C
   -1.70382046   10.48502632    8.79241170   1       5  C
   -1.81086773    9.07974196    8.99541832   1       6  C
   -2.86399489   11.23393061    8.47994646   3       7  N
   -4.08625700   10.97060878    9.13084216   1       8  C
   -3.41013442    8.29339625    8.89340700   4       9  S
   -4.44117275    9.63123335    9.44920035   1      10  C
   -4.99841761   12.00533204    9.45069208   1      11  C
   -6.23207666   11.70931123   10.06407518   1      12  C
   -5.65691534    9.34709436   10.10047257   1      13  C
   -6.56338475   10.38421215   10.39914692   1      14  C
   -2.81457360   12.33597674    7.52752343   1      15  C
   -0.77599316    6.78914934    9.38353077   1      16  C
   -0.16832917    5.87294809    8.49592214   1      17  C
   -1.46606756    6.26830294   10.50864904   1      18  C
   -0.24559489    4.48327553    8.70842521   1      19  C
   -1.53824065    4.88822417   10.73611480   1      20  C
   -0.93328444    3.97317461    9.83406887   1      21  C
   -0.22370430   12.57480861    8.95873462   1      22  C
   -0.95722958   13.34624978    9.89325831   1      23  C
    0.74625040   13.24480113    8.16989396   1      24  C
   -0.74056680   14.72803360   10.03924477   1      25  C
    0.97007002   14.62261671    8.30526713   1      26  C
    0.23268037   15.38593714    9.24759788   1      27  C
    0.62026133   17.11596057    9.33326073   4      28  S
   -1.10082596    2.25250030   10.23479723   4      29  S
   -0.42451841   17.70957321   10.69243969   1      30  C
   -0.34064376    1.42227494    8.81303602   1      31  C
    1.72545576   10.73686193    9.01239925   2      32  H
    1.51294305    8.24349244    9.20238485   2      33  H
   -4.74128181   13.05331733    9.21601619   2      34  H
   -6.93637306   12.53040988   10.28669864   2      35  H
   -5.90159443    8.29672121   10.34355895   2      36  H
   -7.52510258   10.15344058   10.88951476   2      37  H
   -1.93563710   12.20085974    6.86328451   2      38  H
   -2.72506653   13.34513369    7.99684034   2      39  H
   -3.73836980   12.30899945    6.90624085   2      40  H
    0.36631311    6.25659773    7.60728490   2      41  H
   -1.94128604    6.96649266   11.22149396   2      42  H
    0.23414623    3.80291112    7.98462221   2      43  H
   -2.06935214    4.50461588   11.62679082   2      44  H
   -1.70546336   12.84576885   10.53638455   2      45  H
    1.32757879   12.67256779    7.42341962   2      46  H
   -1.33102540   15.28430102   10.78719915   2      47  H
    1.72777677   15.12099508    7.67323091   2      48  H
   -1.50735579   17.62297251   10.45661356   2      49  H
   -0.19765308   17.18596975   11.64649708   2      50  H
   -0.17286602   18.78464041   10.80909424   2      51  H
    0.73836448    1.66857190    8.71253680   2      52  H
   -0.87549980    1.65763039    7.86767951   2      53  H
   -0.43724690    0.33504004    9.01615386   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   171
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       9:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  152   50:   59    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     153:  165   50:   59    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  158   41:   49    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  175   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   60:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     176:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    8    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   60:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3      10:  158    1:   36   45:   51
           4      60:  158    1:   37   52:  180
           5       1:   59    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16       1:    9    1:   36   45:   51
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     157:  168   30:   50   36:   44
          25       1:   12   69:  180    1:   35
          26     167:  180   51:   68   36:   44
          27       1:    6   71:  180   45:   55
          28      22:  148   52:   93   56:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32     138:  158   37:   51   45:   51
          33      13:  151   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   69:  180   45:   51
          36       1:    9    1:   34   38:   44
          37       1:   21   52:   93   56:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     171:  180   61:  180    1:   35
          42       1:    7   68:  180   36:   44
          43     170:  180   29:   51   45:   52
          44       1:   74   94:  180   56:  180
          45     174:  180   73:  180   52:  180
          46     144:  158   38:   51   52:  180
          47     152:  166   51:   60    1:   35
          48     159:  169   29:   51   45:   52
          49     167:  180   51:   60    1:   35
          50     152:  173   69:  180   36:   44
          51       1:   18   35:   50   38:   44
          52      75:  148   94:  180   56:  180
          53      10:  151   51:   68    1:   35
          54      16:  151   51:   67   36:   44
          55     157:  172    1:   29   36:   44
          56     172:  180    1:   28   45:   52
          57     157:  174    1:   31    1:   35
          58     174:  180   69:  180   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     152:  170   61:  180    1:   35
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54308

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2045    -5649.2045    -5649.2045  0.00008 -3.1509

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00008349
SCF cycle converged after    1 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2045

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.014761    0.014901    0.016504
----------------------------------------
   Max    0.026999
   Res    0.008525    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.026999    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.00        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2207
Target enthalpy (eV/cell)    -5649.2045
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.423   0.748   0.166   0.527   0.195   0.706
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.364   0.756   0.224   0.568   0.198   0.665
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.455   0.710   0.455   0.477   0.246   0.491
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.429   0.550   0.472   0.688   0.494   0.465   0.248   0.464
              0.054   0.029   0.008   0.038   0.048
   5  4.147   0.519   0.492   0.560   0.736   0.588   0.408   0.244   0.359
              0.064   0.037   0.015   0.055   0.069
   6  3.942   0.395   0.580   0.380   0.704   0.264   0.557   0.269   0.611
              0.049   0.035   0.007   0.040   0.049
   8  4.111   0.509   0.497   0.494   0.694   0.624   0.489   0.257   0.307
              0.065   0.042   0.034   0.044   0.056
  10  3.905   0.371   0.589   0.317   0.599   0.400   0.575   0.350   0.523
              0.047   0.041   0.026   0.025   0.042
  11  3.805   0.304   0.602   0.133   0.690   0.508   0.727   0.269   0.452
              0.031   0.017   0.015   0.020   0.036
  12  3.772   0.281   0.614   0.268   0.673   0.371   0.635   0.262   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.805   0.299   0.603   0.127   0.687   0.549   0.741   0.258   0.415
              0.027   0.015   0.018   0.023   0.043
  14  3.776   0.276   0.616   0.472   0.616   0.233   0.481   0.313   0.644
              0.034   0.031   0.008   0.012   0.041
  15  3.529  -0.075   0.822   0.372   0.285   0.095   0.515   0.570   0.788
              0.017   0.028   0.035   0.032   0.046
  16  3.944   0.408   0.562   0.454   0.496   0.598   0.479   0.439   0.331
              0.032   0.049   0.040   0.023   0.033
  17  3.800   0.301   0.608   0.441   0.292   0.586   0.515   0.591   0.335
              0.036   0.036   0.023   0.011   0.024
  18  3.785   0.298   0.612   0.328   0.372   0.577   0.595   0.533   0.338
              0.033   0.042   0.025   0.013   0.019
  19  3.816   0.290   0.606   0.363   0.410   0.621   0.570   0.508   0.324
              0.031   0.041   0.023   0.012   0.017
  20  3.811   0.302   0.601   0.469   0.307   0.594   0.492   0.583   0.340
              0.034   0.037   0.022   0.011   0.021
  21  3.891   0.373   0.590   0.270   0.446   0.572   0.609   0.486   0.355
              0.046   0.046   0.043   0.022   0.032
  22  3.939   0.407   0.568   0.455   0.510   0.549   0.478   0.409   0.382
              0.036   0.046   0.034   0.024   0.041
  23  3.786   0.302   0.615   0.409   0.433   0.409   0.532   0.466   0.485
              0.035   0.036   0.021   0.015   0.027
  24  3.799   0.309   0.604   0.382   0.416   0.506   0.553   0.482   0.417
              0.037   0.036   0.018   0.012   0.028
  25  3.823   0.296   0.603   0.423   0.448   0.526   0.524   0.469   0.408
              0.036   0.036   0.017   0.012   0.026
  26  3.810   0.302   0.600   0.440   0.495   0.434   0.511   0.430   0.473
              0.035   0.035   0.020   0.012   0.023
  27  3.892   0.374   0.589   0.279   0.515   0.502   0.598   0.420   0.426
              0.045   0.042   0.037   0.021   0.044
  30  3.379  -0.157   0.882   0.106   0.218   0.165   0.745   0.629   0.687
              0.009   0.013   0.037   0.016   0.028
  31  3.380  -0.158   0.882   0.126   0.230   0.134   0.722   0.619   0.721
              0.008   0.013   0.033   0.024   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.034   0.041
  33  1.240   0.850   0.286   0.031   0.036   0.037
  34  1.238   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.033   0.025
  37  1.239   0.863   0.274   0.021   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.178   0.755   0.337   0.023   0.024   0.039
  41  1.237   0.847   0.288   0.026   0.040   0.037
  42  1.239   0.837   0.296   0.033   0.035   0.037
  43  1.245   0.845   0.288   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.041   0.037
  45  1.230   0.825   0.300   0.028   0.036   0.041
  46  1.232   0.834   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.177   0.731   0.348   0.032   0.031   0.036
  50  1.175   0.728   0.349   0.034   0.033   0.032
  51  1.172   0.736   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.177   0.730   0.347   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.034   0.030   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.627   0.331   0.732   0.756   0.817   0.383   0.448   0.421   0.613
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.237   0.388   1.363   1.651   0.965   0.046   0.038   0.126
              0.083   0.033   0.030   0.050   0.062
  28  6.073   1.250   0.371   1.071   1.408   1.569   0.093   0.050   0.015
              0.050   0.056   0.046   0.035   0.059
  29  6.075   1.250   0.371   0.984   1.381   1.688   0.114   0.037   0.005
              0.049   0.066   0.049   0.029   0.053

mulliken: Qtot =      154.000

cgvc: Finished line minimization   71.  Mean atomic displacement =    0.0042

                     ====================================
                        Begin CG opt. move =    171
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72766269   10.26249277    8.96712211   1       1  C
    0.61133880    8.87296256    9.09174127   1       2  C
   -0.41433803   11.09798431    8.87618175   1       3  C
   -0.66396944    8.26376398    9.16699684   1       4  C
   -1.70394557   10.48485759    8.79231044   1       5  C
   -1.81108123    9.08004264    8.99502845   1       6  C
   -2.86449415   11.23481330    8.47997653   3       7  N
   -4.08554926   10.97114266    9.13150118   1       8  C
   -3.41014507    8.29432625    8.89342180   4       9  S
   -4.44107167    9.63213834    9.45002018   1      10  C
   -4.99736232   12.00631548    9.45178222   1      11  C
   -6.23066561   11.71084786   10.06639317   1      12  C
   -5.65630300    9.34788958   10.10226340   1      13  C
   -6.56223855   10.38578685   10.40085688   1      14  C
   -2.81438864   12.33615621    7.52806928   1      15  C
   -0.77649036    6.78888857    9.38427831   1      16  C
   -0.16696911    5.87375116    8.49700790   1      17  C
   -1.46848350    6.26786438   10.50763569   1      18  C
   -0.24360819    4.48339637    8.70882845   1      19  C
   -1.54102977    4.88775685   10.73397929   1      20  C
   -0.93334813    3.97323109    9.83320394   1      21  C
   -0.22372114   12.57506575    8.95823365   1      22  C
   -0.95786212   13.34684169    9.89229066   1      23  C
    0.74744514   13.24500031    8.17059781   1      24  C
   -0.74060074   14.72833358   10.03823379   1      25  C
    0.97150356   14.62207792    8.30694922   1      26  C
    0.23287421   15.38685662    9.24762000   1      27  C
    0.61868799   17.11591622    9.33163098   4      28  S
   -1.10245054    2.25196042   10.23341469   4      29  S
   -0.42461370   17.71009266   10.69187465   1      30  C
   -0.33979993    1.42102158    8.81319033   1      31  C
    1.72505823   10.73662493    9.01044824   2      32  H
    1.51205154    8.24311296    9.20380246   2      33  H
   -4.74040850   13.05392084    9.21793626   2      34  H
   -6.93502237   12.53154565   10.28945705   2      35  H
   -5.90028649    8.29758361   10.34585406   2      36  H
   -7.52375805   10.15452744   10.89228424   2      37  H
   -1.93559456   12.20111645    6.86277716   2      38  H
   -2.72484332   13.34595974    7.99610444   2      39  H
   -3.73843136   12.30834863    6.90663493   2      40  H
    0.36793852    6.25772750    7.60857624   2      41  H
   -1.94571417    6.96449130   11.21996277   2      42  H
    0.23719060    3.80356268    7.98561884   2      43  H
   -2.07446035    4.50284065   11.62326445   2      44  H
   -1.70681941   12.84615111   10.53449349   2      45  H
    1.32947720   12.67333357    7.42416161   2      46  H
   -1.33295757   15.28421642   10.78540486   2      47  H
    1.72993509   15.12116062    7.67460556   2      48  H
   -1.50806091   17.62501365   10.45744862   2      49  H
   -0.19787443   17.18488099   11.64505183   2      50  H
   -0.17255397   18.78514447   10.81056213   2      51  H
    0.73971064    1.66723029    8.71443460   2      52  H
   -0.87276639    1.65607488    7.86631822   2      53  H
   -0.43700583    0.33366499    9.01602147   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   172
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       9:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  152   50:   59    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     153:  165   50:   59    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  158   41:   49    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  175   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   60:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     176:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    8    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   60:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3      10:  158    1:   36   45:   51
           4      61:  158    1:   37   52:  180
           5       1:   60    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16       1:    9    1:   36   45:   51
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     157:  168   30:   50   36:   44
          25       1:   12   69:  180    1:   35
          26     167:  180   51:   68   36:   44
          27       1:    6   71:  180   45:   55
          28      22:  148   52:   93   56:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32     138:  158   37:   51   45:   51
          33      13:  151   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   69:  180   45:   51
          36       1:    9    1:   34   38:   44
          37       1:   21   52:   93   56:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     171:  180   61:  180    1:   35
          42       1:    7   68:  180   36:   44
          43     170:  180   29:   51   45:   52
          44       1:   74   94:  180   56:  180
          45     174:  180   73:  180   52:  180
          46     144:  158   38:   51   52:  180
          47     152:  166   51:   60    1:   35
          48     159:  169   29:   51   45:   52
          49     167:  180   51:   60    1:   35
          50     152:  173   69:  180   36:   44
          51       1:   18   35:   50   38:   44
          52      75:  148   94:  180   56:  180
          53      10:  151   51:   68    1:   35
          54      16:  151   51:   67   36:   44
          55     157:  172    1:   29   36:   44
          56     172:  180    1:   28   45:   52
          57     157:  174    1:   31    1:   35
          58     174:  180   69:  180   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     152:  170   61:  180    1:   35
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54290

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2047    -5649.2082    -5649.2082  0.00114 -3.1467
   scf:    2    -5649.2048    -5649.2045    -5649.2045  0.00172 -3.1663
   scf:    3    -5649.2046    -5649.2059    -5649.2059  0.00071 -3.1574
   scf:    4    -5649.2046    -5649.2047    -5649.2047  0.00042 -3.1513
   scf:    5    -5649.2046    -5649.2046    -5649.2046  0.00006 -3.1533

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005817
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2046

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.014554    0.017272    0.015494
----------------------------------------
   Max    0.029031
   Res    0.010198    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.029031    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.00        0.00        0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2113
Target enthalpy (eV/cell)    -5649.2046
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.422   0.747   0.166   0.527   0.196   0.706
              0.042   0.032   0.004   0.013   0.037
   2  3.805   0.296   0.607   0.364   0.755   0.225   0.569   0.198   0.664
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.710   0.455   0.477   0.246   0.490
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.429   0.550   0.472   0.689   0.494   0.464   0.248   0.464
              0.054   0.029   0.008   0.038   0.048
   5  4.146   0.519   0.492   0.560   0.736   0.588   0.408   0.244   0.359
              0.064   0.037   0.015   0.055   0.069
   6  3.942   0.395   0.580   0.380   0.703   0.264   0.558   0.270   0.611
              0.050   0.035   0.007   0.040   0.049
   8  4.112   0.509   0.497   0.494   0.694   0.624   0.489   0.257   0.306
              0.065   0.042   0.034   0.044   0.056
  10  3.905   0.371   0.589   0.317   0.599   0.400   0.575   0.350   0.523
              0.048   0.041   0.026   0.025   0.042
  11  3.805   0.304   0.602   0.132   0.690   0.508   0.728   0.269   0.452
              0.031   0.017   0.015   0.020   0.036
  12  3.771   0.281   0.614   0.269   0.673   0.371   0.635   0.262   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.805   0.299   0.603   0.126   0.687   0.550   0.741   0.258   0.415
              0.027   0.015   0.018   0.023   0.043
  14  3.776   0.277   0.616   0.471   0.616   0.233   0.481   0.313   0.643
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.074   0.821   0.372   0.285   0.096   0.516   0.570   0.788
              0.017   0.028   0.035   0.032   0.046
  16  3.944   0.408   0.562   0.454   0.496   0.598   0.479   0.438   0.332
              0.032   0.049   0.040   0.023   0.033
  17  3.799   0.301   0.608   0.441   0.292   0.586   0.515   0.591   0.336
              0.036   0.036   0.023   0.011   0.024
  18  3.785   0.298   0.612   0.328   0.372   0.575   0.595   0.533   0.340
              0.034   0.042   0.025   0.013   0.019
  19  3.815   0.290   0.606   0.363   0.410   0.620   0.570   0.508   0.325
              0.031   0.041   0.023   0.012   0.017
  20  3.811   0.302   0.601   0.469   0.309   0.593   0.493   0.581   0.341
              0.034   0.037   0.022   0.011   0.021
  21  3.891   0.373   0.590   0.271   0.447   0.572   0.608   0.485   0.355
              0.045   0.046   0.043   0.022   0.033
  22  3.939   0.407   0.568   0.455   0.511   0.549   0.478   0.409   0.382
              0.036   0.046   0.034   0.024   0.041
  23  3.786   0.302   0.615   0.409   0.434   0.408   0.532   0.466   0.485
              0.035   0.036   0.021   0.015   0.027
  24  3.800   0.309   0.604   0.382   0.416   0.506   0.553   0.482   0.418
              0.037   0.036   0.018   0.012   0.028
  25  3.823   0.297   0.602   0.423   0.449   0.525   0.524   0.469   0.409
              0.036   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.495   0.434   0.511   0.429   0.473
              0.035   0.035   0.020   0.012   0.023
  27  3.892   0.373   0.590   0.279   0.515   0.501   0.599   0.419   0.426
              0.045   0.042   0.037   0.021   0.044
  30  3.380  -0.157   0.882   0.106   0.219   0.165   0.745   0.629   0.687
              0.009   0.013   0.037   0.016   0.028
  31  3.380  -0.157   0.882   0.126   0.230   0.135   0.721   0.619   0.721
              0.008   0.013   0.033   0.024   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.034   0.041
  33  1.240   0.850   0.286   0.031   0.036   0.037
  34  1.238   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.033   0.025
  37  1.239   0.863   0.273   0.021   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.729   0.359   0.029   0.029   0.036
  40  1.178   0.755   0.337   0.023   0.024   0.039
  41  1.237   0.847   0.288   0.026   0.040   0.037
  42  1.239   0.837   0.296   0.033   0.035   0.037
  43  1.245   0.846   0.288   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.041   0.037
  45  1.230   0.825   0.301   0.028   0.036   0.041
  46  1.232   0.834   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.177   0.731   0.347   0.032   0.031   0.036
  50  1.175   0.728   0.349   0.034   0.033   0.032
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.177   0.731   0.347   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.034   0.030   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.627   0.331   0.732   0.756   0.817   0.383   0.448   0.422   0.613
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.237   0.388   1.363   1.651   0.966   0.046   0.038   0.126
              0.083   0.033   0.030   0.050   0.062
  28  6.072   1.250   0.372   1.071   1.407   1.569   0.093   0.050   0.015
              0.050   0.056   0.046   0.035   0.059
  29  6.075   1.250   0.371   0.984   1.382   1.687   0.114   0.037   0.005
              0.049   0.065   0.049   0.029   0.053

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    172
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72770331   10.26253406    8.96733283   1       1  C
    0.61149967    8.87285773    9.09179758   1       2  C
   -0.41433874   11.09786939    8.87633821   1       3  C
   -0.66390433    8.26370345    9.16690947   1       4  C
   -1.70392133   10.48489028    8.79233005   1       5  C
   -1.81103987    9.07998439    8.99510398   1       6  C
   -2.86439743   11.23464230    8.47997070   3       7  N
   -4.08568637   10.97103924    9.13137351   1       8  C
   -3.41014301    8.29414609    8.89341893   4       9  S
   -4.44109125    9.63196302    9.44986136   1      10  C
   -4.99756676   12.00612496    9.45157103   1      11  C
   -6.23093897   11.71055017   10.06594412   1      12  C
   -5.65642163    9.34773552   10.10191647   1      13  C
   -6.56246060   10.38548179   10.40052562   1      14  C
   -2.81442447   12.33612145    7.52796354   1      15  C
   -0.77639404    6.78893908    9.38413349   1      16  C
   -0.16723259    5.87359558    8.49679756   1      17  C
   -1.46801547    6.26794934   10.50783200   1      18  C
   -0.24399306    4.48337296    8.70875033   1      19  C
   -1.54048945    4.88784738   10.73439300   1      20  C
   -0.93333579    3.97322015    9.83337150   1      21  C
   -0.22371788   12.57501594    8.95833070   1      22  C
   -0.95773958   13.34672702    9.89247812   1      23  C
    0.74721369   13.24496172    8.17046146   1      24  C
   -0.74059416   14.72827546   10.03842964   1      25  C
    0.97122584   14.62218229    8.30662336   1      26  C
    0.23283665   15.38667849    9.24761572   1      27  C
    0.61899279   17.11592482    9.33194670   4      28  S
   -1.10213581    2.25206501   10.23368252   4      29  S
   -0.42459524   17.70999203   10.69198411   1      30  C
   -0.33996340    1.42126439    8.81316043   1      31  C
    1.72513524   10.73667085    9.01082620   2      32  H
    1.51222425    8.24318647    9.20352783   2      33  H
   -4.74057768   13.05380393    9.21756429   2      34  H
   -6.93528403   12.53132562   10.28892268   2      35  H
   -5.90053987    8.29741654   10.34540943   2      36  H
   -7.52401852   10.15431689   10.89174772   2      37  H
   -1.93560280   12.20106672    6.86287545   2      38  H
   -2.72488656   13.34579971    7.99624700   2      39  H
   -3.73841944   12.30847471    6.90655858   2      40  H
    0.36762364    6.25750863    7.60832607   2      41  H
   -1.94485632    6.96487901   11.22025940   2      42  H
    0.23660083    3.80343646    7.98542576   2      43  H
   -2.07347075    4.50318456   11.62394760   2      44  H
   -1.70655670   12.84607706   10.53485984   2      45  H
    1.32910943   12.67318522    7.42401786   2      46  H
   -1.33258326   15.28423281   10.78575246   2      47  H
    1.72951697   15.12112855    7.67433926   2      48  H
   -1.50792431   17.62461823   10.45728685   2      49  H
   -0.19783155   17.18509191   11.64533182   2      50  H
   -0.17261442   18.78504682   10.81027776   2      51  H
    0.73944986    1.66749019    8.71406694   2      52  H
   -0.87329592    1.65637622    7.86658194   2      53  H
   -0.43705253    0.33393137    9.01604712   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   173
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       9:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  152   50:   59    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     153:  165   50:   59    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  158   41:   49    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  175   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   60:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     176:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    8    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   60:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3      10:  158    1:   36   45:   51
           4      60:  158    1:   37   52:  180
           5       1:   59    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16       1:    9    1:   36   45:   51
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     157:  168   30:   50   36:   44
          25       1:   12   69:  180    1:   35
          26     167:  180   51:   68   36:   44
          27       1:    6   71:  180   45:   55
          28      22:  148   52:   93   56:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32     138:  158   37:   51   45:   51
          33      13:  151   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   69:  180   45:   51
          36       1:    9    1:   34   38:   44
          37       1:   21   52:   93   56:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     171:  180   61:  180    1:   35
          42       1:    7   68:  180   36:   44
          43     170:  180   29:   51   45:   52
          44       1:   74   94:  180   56:  180
          45     174:  180   73:  180   52:  180
          46     144:  158   38:   51   52:  180
          47     152:  166   51:   60    1:   35
          48     159:  169   29:   51   45:   52
          49     167:  180   51:   60    1:   35
          50     152:  173   69:  180   36:   44
          51       1:   18   35:   50   38:   44
          52      75:  148   94:  180   56:  180
          53      10:  151   51:   68    1:   35
          54      16:  151   51:   67   36:   44
          55     157:  172    1:   29   36:   44
          56     172:  180    1:   28   45:   52
          57     157:  174    1:   31    1:   35
          58     174:  180   69:  180   36:   44
          59     165:  180   52:   68   45:   51
          60     149:  173   73:  180   52:  180
          61     152:  170   61:  180    1:   35
          62     149:  172   69:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     149:  164   52:   68   45:   51
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54292

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2046    -5649.2039    -5649.2039  0.00024 -3.1530
   scf:    2    -5649.2047    -5649.2046    -5649.2046  0.00048 -3.1530
   scf:    3    -5649.2046    -5649.2042    -5649.2042  0.00018 -3.1529
   scf:    4    -5649.2046    -5649.2046    -5649.2046  0.00007 -3.1521

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00006931
SCF cycle converged after    4 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2046

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.014415    0.019058    0.015607
----------------------------------------
   Max    0.020289
   Res    0.008046    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.020289    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.00        0.00        0.00        0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2261
Target enthalpy (eV/cell)    -5649.2046
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.295   0.609   0.422   0.747   0.166   0.527   0.196   0.706
              0.042   0.032   0.004   0.013   0.037
   2  3.805   0.296   0.607   0.364   0.755   0.225   0.568   0.198   0.664
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.455   0.710   0.455   0.477   0.246   0.491
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.429   0.550   0.472   0.689   0.494   0.464   0.248   0.464
              0.054   0.029   0.008   0.038   0.048
   5  4.146   0.519   0.492   0.560   0.736   0.588   0.408   0.244   0.359
              0.064   0.037   0.015   0.055   0.069
   6  3.941   0.395   0.580   0.380   0.704   0.264   0.558   0.270   0.611
              0.050   0.035   0.007   0.040   0.049
   8  4.112   0.509   0.497   0.494   0.694   0.624   0.489   0.257   0.307
              0.065   0.042   0.034   0.044   0.056
  10  3.905   0.371   0.589   0.317   0.599   0.400   0.575   0.350   0.523
              0.047   0.041   0.026   0.025   0.042
  11  3.805   0.304   0.602   0.133   0.690   0.508   0.728   0.269   0.452
              0.031   0.017   0.015   0.020   0.036
  12  3.771   0.281   0.614   0.269   0.673   0.371   0.635   0.262   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.805   0.299   0.603   0.126   0.687   0.550   0.741   0.258   0.415
              0.027   0.015   0.018   0.023   0.043
  14  3.776   0.277   0.616   0.471   0.616   0.233   0.481   0.313   0.643
              0.034   0.031   0.008   0.012   0.041
  15  3.530  -0.074   0.821   0.372   0.285   0.096   0.516   0.570   0.788
              0.017   0.028   0.035   0.032   0.046
  16  3.944   0.408   0.562   0.454   0.496   0.598   0.479   0.438   0.332
              0.032   0.049   0.040   0.023   0.033
  17  3.799   0.301   0.608   0.441   0.292   0.586   0.515   0.591   0.336
              0.036   0.036   0.023   0.011   0.024
  18  3.785   0.298   0.612   0.328   0.372   0.575   0.595   0.533   0.339
              0.034   0.042   0.025   0.013   0.019
  19  3.815   0.290   0.606   0.363   0.410   0.620   0.570   0.508   0.324
              0.031   0.041   0.023   0.012   0.017
  20  3.811   0.302   0.601   0.469   0.308   0.593   0.493   0.581   0.341
              0.034   0.037   0.022   0.011   0.021
  21  3.891   0.373   0.590   0.271   0.447   0.572   0.608   0.485   0.355
              0.045   0.046   0.043   0.022   0.032
  22  3.939   0.407   0.568   0.455   0.510   0.549   0.478   0.409   0.382
              0.036   0.046   0.034   0.024   0.041
  23  3.786   0.302   0.615   0.409   0.434   0.408   0.532   0.466   0.485
              0.035   0.036   0.021   0.015   0.027
  24  3.799   0.309   0.604   0.382   0.416   0.506   0.553   0.482   0.418
              0.037   0.036   0.018   0.012   0.028
  25  3.823   0.297   0.602   0.423   0.448   0.525   0.524   0.469   0.409
              0.036   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.495   0.434   0.511   0.429   0.473
              0.035   0.035   0.020   0.012   0.023
  27  3.893   0.373   0.590   0.279   0.515   0.502   0.599   0.420   0.426
              0.045   0.042   0.037   0.021   0.044
  30  3.380  -0.157   0.882   0.106   0.219   0.165   0.745   0.629   0.687
              0.009   0.013   0.037   0.016   0.028
  31  3.380  -0.157   0.882   0.126   0.230   0.134   0.721   0.619   0.721
              0.008   0.013   0.033   0.024   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.034   0.041
  33  1.240   0.850   0.286   0.031   0.036   0.037
  34  1.238   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.033   0.025
  37  1.239   0.863   0.273   0.021   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.178   0.755   0.337   0.023   0.024   0.039
  41  1.237   0.847   0.288   0.026   0.040   0.037
  42  1.239   0.837   0.296   0.033   0.035   0.037
  43  1.245   0.846   0.288   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.041   0.037
  45  1.230   0.825   0.301   0.028   0.036   0.041
  46  1.232   0.834   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.177   0.731   0.347   0.032   0.031   0.036
  50  1.175   0.728   0.349   0.034   0.033   0.032
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.177   0.731   0.347   0.032   0.035   0.032
  54  1.173   0.739   0.338   0.034   0.030   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.627   0.331   0.732   0.756   0.817   0.383   0.448   0.422   0.613
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.237   0.388   1.363   1.651   0.966   0.046   0.038   0.126
              0.083   0.033   0.030   0.050   0.062
  28  6.072   1.250   0.372   1.071   1.407   1.569   0.093   0.050   0.015
              0.050   0.056   0.046   0.035   0.059
  29  6.075   1.250   0.371   0.984   1.381   1.687   0.114   0.037   0.005
              0.049   0.065   0.049   0.029   0.053

mulliken: Qtot =      154.000

cgvc: Finished line minimization   72.  Mean atomic displacement =    0.0034

                     ====================================
                        Begin CG opt. move =    173
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72756038   10.26282731    8.96610216   1       1  C
    0.61142842    8.87305956    9.09163594   1       2  C
   -0.41443756   11.09777509    8.87576806   1       3  C
   -0.66417040    8.26365573    9.16722924   1       4  C
   -1.70371580   10.48537873    8.79199405   1       5  C
   -1.81110117    9.08037993    8.99488347   1       6  C
   -2.86421890   11.23470816    8.48023741   3       7  N
   -4.08543683   10.97173104    9.13182952   1       8  C
   -3.41064528    8.29487289    8.89342955   4       9  S
   -4.44081567    9.63242060    9.45053643   1      10  C
   -4.99679300   12.00665862    9.45301661   1      11  C
   -6.22980931   11.71194917   10.06728409   1      12  C
   -5.65584351    9.34839452   10.10361510   1      13  C
   -6.56156845   10.38650353   10.40191981   1      14  C
   -2.81452151   12.33689496    7.52805211   1      15  C
   -0.77706678    6.78904895    9.38427236   1      16  C
   -0.16602433    5.87383862    8.49786289   1      17  C
   -1.46996870    6.26722643   10.50760059   1      18  C
   -0.24250202    4.48374562    8.70925800   1      19  C
   -1.54273377    4.88741672   10.73307039   1      20  C
   -0.93331734    3.97303921    9.83256837   1      21  C
   -0.22365154   12.57549356    8.95813397   1      22  C
   -0.95812057   13.34697693    9.89119645   1      23  C
    0.74762540   13.24485164    8.17104144   1      24  C
   -0.74059400   14.72874430   10.03808538   1      25  C
    0.97258655   14.62231653    8.30786015   1      26  C
    0.23301639   15.38693839    9.24750207   1      27  C
    0.61762930   17.11616308    9.33088851   4      28  S
   -1.10351916    2.25180012   10.23256430   4      29  S
   -0.42467275   17.71041034   10.69141584   1      30  C
   -0.33934274    1.42048464    8.81331063   1      31  C
    1.72442644   10.73629828    9.00939388   2      32  H
    1.51158482    8.24325024    9.20467058   2      33  H
   -4.73976040   13.05419945    9.21872033   2      34  H
   -6.93417915   12.53255188   10.29141040   2      35  H
   -5.89943035    8.29820762   10.34742425   2      36  H
   -7.52284557   10.15520171   10.89365602   2      37  H
   -1.93577063   12.20118485    6.86274869   2      38  H
   -2.72462344   13.34619727    7.99542120   2      39  H
   -3.73844119   12.30836472    6.90709575   2      40  H
    0.36867794    6.25834632    7.60924792   2      41  H
   -1.94859950    6.96321876   11.21905902   2      42  H
    0.23931855    3.80383098    7.98586224   2      43  H
   -2.07758158    4.50199594   11.62089158   2      44  H
   -1.70758662   12.84653311   10.53333856   2      45  H
    1.33055750   12.67383521    7.42443614   2      46  H
   -1.33385011   15.28427884   10.78437705   2      47  H
    1.73113260   15.12108757    7.67574717   2      48  H
   -1.50834171   17.62617674   10.45782274   2      49  H
   -0.19788860   17.18440539   11.64428214   2      50  H
   -0.17254183   18.78543397   10.81150740   2      51  H
    0.74074006    1.66614585    8.71576123   2      52  H
   -0.87100435    1.65508804    7.86542428   2      53  H
   -0.43685489    0.33264845    9.01585983   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   174
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       9:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  152   50:   59    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     153:  165   50:   59    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  158   41:   49    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  175   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   60:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     176:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    8    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   60:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3      10:  158    1:   36   45:   51
           4      61:  158    1:   37   52:  180
           5       1:   60    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16       1:    9    1:   36   45:   51
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     157:  168   30:   50   36:   44
          25       1:   12   69:  180    1:   35
          26     167:  180   51:   68   36:   44
          27       1:    6   71:  180   45:   55
          28      22:  148   52:   93   56:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32     138:  158   37:   51   45:   51
          33      13:  151   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36       1:    9    1:   34   38:   44
          37       1:   21   52:   93   56:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     171:  180   61:  180    1:   35
          42       1:    7   68:  180   36:   44
          43     170:  180   29:   51   45:   52
          44       1:   74   94:  180   56:  180
          45     174:  180   73:  180   52:  180
          46     144:  158   38:   51   52:  180
          47     152:  166   51:   60    1:   35
          48     159:  169   29:   51   45:   52
          49     167:  180   51:   60    1:   35
          50     152:  173   69:  180   36:   44
          51       1:   18   35:   50   38:   44
          52      75:  148   94:  180   56:  180
          53      10:  151   51:   68    1:   35
          54      16:  151   51:   67   36:   44
          55     157:  172    1:   29   36:   44
          56     149:  164   52:   69   45:   51
          57     157:  174    1:   31    1:   35
          58     174:  180   69:  180   36:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61     152:  170   61:  180    1:   35
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     172:  180    1:   28   45:   52
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54278

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2048    -5649.2048    -5649.2048  0.00820 -3.1523
   scf:    2    -5649.2050    -5649.2047    -5649.2047  0.00127 -3.1582
   scf:    3    -5649.2048    -5649.2047    -5649.2047  0.00193 -3.1563
   scf:    4    -5649.2048    -5649.2047    -5649.2047  0.00029 -3.1545
   scf:    5    -5649.2048    -5649.2048    -5649.2048  0.00006 -3.1552

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005926
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2048

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.016202    0.018488    0.010765
----------------------------------------
   Max    0.028727
   Res    0.008646    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.028727    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.00        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2151
Target enthalpy (eV/cell)    -5649.2048
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.423   0.747   0.165   0.527   0.196   0.707
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.364   0.755   0.225   0.569   0.198   0.664
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.710   0.455   0.477   0.246   0.491
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.429   0.550   0.472   0.689   0.494   0.464   0.248   0.464
              0.054   0.029   0.008   0.038   0.048
   5  4.147   0.519   0.492   0.559   0.736   0.588   0.408   0.244   0.359
              0.064   0.037   0.015   0.055   0.069
   6  3.941   0.395   0.580   0.380   0.704   0.264   0.558   0.269   0.611
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.509   0.497   0.494   0.694   0.624   0.489   0.257   0.306
              0.065   0.042   0.034   0.044   0.056
  10  3.905   0.371   0.589   0.316   0.599   0.401   0.575   0.350   0.523
              0.047   0.041   0.026   0.025   0.042
  11  3.805   0.304   0.602   0.133   0.690   0.508   0.728   0.270   0.452
              0.031   0.017   0.015   0.020   0.036
  12  3.771   0.281   0.614   0.269   0.673   0.371   0.635   0.262   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.805   0.299   0.603   0.126   0.687   0.550   0.741   0.258   0.415
              0.027   0.015   0.018   0.023   0.043
  14  3.776   0.277   0.616   0.471   0.616   0.234   0.481   0.313   0.643
              0.034   0.031   0.008   0.012   0.041
  15  3.529  -0.075   0.822   0.371   0.285   0.096   0.516   0.570   0.788
              0.017   0.028   0.035   0.032   0.046
  16  3.944   0.408   0.562   0.454   0.497   0.598   0.479   0.438   0.332
              0.032   0.049   0.040   0.023   0.033
  17  3.799   0.301   0.608   0.441   0.292   0.586   0.515   0.591   0.336
              0.036   0.036   0.023   0.011   0.024
  18  3.785   0.297   0.612   0.328   0.373   0.574   0.595   0.533   0.340
              0.034   0.042   0.025   0.013   0.019
  19  3.815   0.290   0.606   0.364   0.411   0.620   0.569   0.507   0.325
              0.031   0.041   0.023   0.012   0.017
  20  3.811   0.302   0.601   0.468   0.310   0.592   0.493   0.580   0.342
              0.034   0.037   0.022   0.011   0.021
  21  3.891   0.374   0.590   0.271   0.447   0.571   0.608   0.485   0.355
              0.045   0.046   0.043   0.022   0.033
  22  3.939   0.407   0.568   0.455   0.511   0.549   0.478   0.409   0.382
              0.036   0.046   0.034   0.024   0.041
  23  3.786   0.303   0.615   0.409   0.434   0.408   0.532   0.465   0.486
              0.035   0.036   0.021   0.015   0.027
  24  3.800   0.309   0.603   0.383   0.416   0.505   0.552   0.482   0.418
              0.037   0.036   0.018   0.012   0.028
  25  3.823   0.297   0.602   0.423   0.449   0.524   0.524   0.468   0.409
              0.036   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.495   0.433   0.511   0.429   0.473
              0.035   0.035   0.020   0.012   0.023
  27  3.892   0.373   0.590   0.278   0.515   0.501   0.599   0.419   0.427
              0.045   0.042   0.037   0.021   0.044
  30  3.380  -0.157   0.882   0.106   0.219   0.165   0.745   0.629   0.687
              0.009   0.013   0.037   0.016   0.028
  31  3.380  -0.156   0.882   0.127   0.229   0.135   0.721   0.619   0.720
              0.008   0.013   0.033   0.024   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.850   0.286   0.032   0.036   0.037
  34  1.238   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.033   0.025
  37  1.239   0.863   0.273   0.021   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.178   0.755   0.337   0.023   0.024   0.039
  41  1.237   0.847   0.288   0.026   0.040   0.037
  42  1.239   0.837   0.296   0.033   0.035   0.037
  43  1.244   0.846   0.288   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.041   0.037
  45  1.230   0.825   0.301   0.028   0.036   0.041
  46  1.232   0.834   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.177   0.731   0.347   0.032   0.031   0.036
  50  1.175   0.727   0.349   0.034   0.033   0.032
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.177   0.731   0.347   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.030   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.627   0.331   0.732   0.756   0.817   0.383   0.448   0.421   0.613
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.237   0.388   1.363   1.651   0.966   0.046   0.039   0.126
              0.083   0.033   0.030   0.050   0.062
  28  6.072   1.250   0.372   1.071   1.407   1.569   0.093   0.050   0.015
              0.050   0.056   0.046   0.035   0.059
  29  6.075   1.251   0.371   0.984   1.382   1.687   0.114   0.037   0.005
              0.049   0.065   0.049   0.029   0.053

mulliken: Qtot =      154.000

                     ====================================
                        Begin CG opt. move =    174
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72757003   10.26280752    8.96618521   1       1  C
    0.61143323    8.87304594    9.09164685   1       2  C
   -0.41443089   11.09778146    8.87580653   1       3  C
   -0.66415245    8.26365895    9.16720766   1       4  C
   -1.70372967   10.48534577    8.79201673   1       5  C
   -1.81109703    9.08035324    8.99489835   1       6  C
   -2.86423094   11.23470371    8.48021941   3       7  N
   -4.08545366   10.97168436    9.13179875   1       8  C
   -3.41061139    8.29482385    8.89342883   4       9  S
   -4.44083427    9.63238972    9.45049088   1      10  C
   -4.99684521   12.00662261    9.45291907   1      11  C
   -6.22988554   11.71185477   10.06719368   1      12  C
   -5.65588252    9.34835005   10.10350049   1      13  C
   -6.56162865   10.38643459   10.40182574   1      14  C
   -2.81451496   12.33684276    7.52804614   1      15  C
   -0.77702139    6.78904154    9.38426299   1      16  C
   -0.16610586    5.87382222    8.49779100   1      17  C
   -1.46983690    6.26727521   10.50761621   1      18  C
   -0.24260263    4.48372047    8.70922375   1      19  C
   -1.54258233    4.88744577   10.73315963   1      20  C
   -0.93331859    3.97305141    9.83262257   1      21  C
   -0.22365602   12.57546133    8.95814724   1      22  C
   -0.95809486   13.34696007    9.89128293   1      23  C
    0.74759762   13.24485906    8.17100230   1      24  C
   -0.74059401   14.72871266   10.03810861   1      25  C
    0.97249473   14.62230748    8.30777670   1      26  C
    0.23300427   15.38692086    9.24750974   1      27  C
    0.61772130   17.11614700    9.33095991   4      28  S
   -1.10342581    2.25181800   10.23263976   4      29  S
   -0.42466752   17.71038212   10.69145418   1      30  C
   -0.33938462    1.42053726    8.81330050   1      31  C
    1.72447427   10.73632342    9.00949053   2      32  H
    1.51162796    8.24324594    9.20459347   2      33  H
   -4.73981554   13.05417276    9.21864232   2      34  H
   -6.93425371   12.53246914   10.29124254   2      35  H
   -5.89950522    8.29815424   10.34728830   2      36  H
   -7.52292472   10.15514201   10.89352725   2      37  H
   -1.93575931   12.20117688    6.86275724   2      38  H
   -2.72464119   13.34617045    7.99547693   2      39  H
   -3.73843972   12.30837214    6.90705951   2      40  H
    0.36860680    6.25828980    7.60918571   2      41  H
   -1.94834692    6.96333079   11.21914002   2      42  H
    0.23913517    3.80380436    7.98583279   2      43  H
   -2.07730420    4.50207614   11.62109780   2      44  H
   -1.70751713   12.84650234   10.53344121   2      45  H
    1.33045979   12.67379135    7.42440792   2      46  H
   -1.33376463   15.28427574   10.78446986   2      47  H
    1.73102359   15.12109033    7.67565217   2      48  H
   -1.50831354   17.62607157   10.45778658   2      49  H
   -0.19788475   17.18445171   11.64435297   2      50  H
   -0.17254672   18.78540785   10.81142442   2      51  H
    0.74065300    1.66623656    8.71564691   2      52  H
   -0.87115898    1.65517496    7.86550239   2      53  H
   -0.43686823    0.33273502    9.01587247   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   175
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       9:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  152   50:   59    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     153:  165   50:   59    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  158   41:   49    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  175   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   60:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     176:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    8    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   60:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3      10:  158    1:   36   45:   51
           4      61:  158    1:   37   52:  180
           5       1:   60    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16       1:    9    1:   36   45:   51
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     157:  168   30:   50   36:   44
          25       1:   12   69:  180    1:   35
          26     167:  180   51:   68   36:   44
          27       1:    6   71:  180   45:   55
          28      22:  148   52:   93   56:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32     138:  158   37:   51   45:   51
          33      13:  151   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36       1:    9    1:   34   38:   44
          37       1:   21   52:   93   56:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     171:  180   61:  180    1:   35
          42       1:    7   68:  180   36:   44
          43     170:  180   29:   51   45:   52
          44       1:   74   94:  180   56:  180
          45     174:  180   73:  180   52:  180
          46     144:  158   38:   51   52:  180
          47     152:  166   51:   60    1:   35
          48     159:  169   29:   51   45:   52
          49     167:  180   51:   60    1:   35
          50     152:  173   69:  180   36:   44
          51       1:   18   35:   50   38:   44
          52      75:  148   94:  180   56:  180
          53      10:  151   51:   68    1:   35
          54      16:  151   51:   67   36:   44
          55     157:  172    1:   29   36:   44
          56     149:  164   52:   69   45:   51
          57     157:  174    1:   31    1:   35
          58     174:  180   69:  180   36:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61     152:  170   61:  180    1:   35
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     172:  180    1:   28   45:   52
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54278

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2048    -5649.2048    -5649.2048  0.00012 -3.1539
   scf:    2    -5649.2048    -5649.2048    -5649.2048  0.00038 -3.1572
   scf:    3    -5649.2048    -5649.2048    -5649.2048  0.00005 -3.1547

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00005423
SCF cycle converged after    3 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2048

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.016783    0.018203    0.011278
----------------------------------------
   Max    0.025942
   Res    0.008069    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.025942    constrained

Stress-tensor-Voigt (kbar):        0.00       -0.00        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2182
Target enthalpy (eV/cell)    -5649.2048
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.423   0.747   0.165   0.527   0.196   0.707
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.364   0.755   0.225   0.569   0.198   0.664
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.710   0.455   0.477   0.246   0.491
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.429   0.550   0.472   0.689   0.494   0.464   0.248   0.464
              0.054   0.029   0.008   0.038   0.048
   5  4.147   0.519   0.492   0.559   0.736   0.588   0.408   0.244   0.359
              0.064   0.037   0.015   0.055   0.069
   6  3.941   0.395   0.580   0.380   0.704   0.264   0.558   0.269   0.611
              0.049   0.035   0.007   0.040   0.049
   8  4.112   0.509   0.497   0.494   0.694   0.624   0.489   0.257   0.306
              0.065   0.042   0.034   0.044   0.056
  10  3.905   0.371   0.589   0.317   0.599   0.401   0.575   0.350   0.523
              0.047   0.041   0.026   0.025   0.042
  11  3.805   0.304   0.602   0.133   0.690   0.508   0.728   0.270   0.452
              0.031   0.017   0.015   0.020   0.036
  12  3.771   0.281   0.614   0.269   0.673   0.371   0.635   0.262   0.538
              0.046   0.024   0.017   0.015   0.027
  13  3.805   0.299   0.603   0.126   0.687   0.550   0.741   0.258   0.415
              0.027   0.015   0.018   0.023   0.043
  14  3.776   0.277   0.616   0.471   0.616   0.234   0.481   0.313   0.643
              0.034   0.031   0.008   0.012   0.041
  15  3.529  -0.075   0.822   0.371   0.285   0.096   0.516   0.570   0.788
              0.017   0.028   0.035   0.032   0.046
  16  3.944   0.408   0.562   0.454   0.497   0.598   0.479   0.438   0.332
              0.032   0.049   0.040   0.023   0.033
  17  3.799   0.301   0.608   0.441   0.292   0.586   0.515   0.591   0.336
              0.036   0.036   0.023   0.011   0.024
  18  3.785   0.297   0.612   0.328   0.373   0.575   0.595   0.533   0.340
              0.034   0.042   0.025   0.013   0.019
  19  3.815   0.290   0.606   0.363   0.411   0.620   0.569   0.507   0.325
              0.031   0.041   0.023   0.012   0.017
  20  3.811   0.302   0.601   0.468   0.310   0.592   0.493   0.580   0.342
              0.034   0.037   0.022   0.011   0.021
  21  3.891   0.374   0.590   0.271   0.447   0.571   0.608   0.485   0.355
              0.045   0.046   0.043   0.022   0.033
  22  3.939   0.407   0.568   0.455   0.511   0.549   0.478   0.409   0.382
              0.036   0.046   0.034   0.024   0.041
  23  3.786   0.303   0.615   0.409   0.434   0.408   0.532   0.465   0.486
              0.035   0.036   0.021   0.015   0.027
  24  3.800   0.309   0.603   0.383   0.416   0.506   0.552   0.482   0.418
              0.037   0.036   0.018   0.012   0.028
  25  3.823   0.297   0.602   0.423   0.449   0.524   0.524   0.468   0.409
              0.036   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.495   0.433   0.511   0.429   0.473
              0.035   0.035   0.020   0.012   0.023
  27  3.893   0.373   0.590   0.278   0.515   0.501   0.599   0.419   0.427
              0.045   0.042   0.037   0.021   0.044
  30  3.380  -0.157   0.882   0.106   0.219   0.165   0.745   0.629   0.687
              0.009   0.013   0.037   0.016   0.028
  31  3.380  -0.156   0.882   0.127   0.229   0.135   0.721   0.619   0.720
              0.008   0.013   0.033   0.024   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.035   0.041
  33  1.240   0.850   0.286   0.032   0.036   0.037
  34  1.238   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.033   0.025
  37  1.239   0.863   0.273   0.021   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.178   0.755   0.337   0.023   0.024   0.039
  41  1.237   0.847   0.288   0.026   0.040   0.037
  42  1.239   0.837   0.296   0.033   0.035   0.037
  43  1.245   0.846   0.288   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.041   0.037
  45  1.230   0.825   0.301   0.028   0.036   0.041
  46  1.232   0.834   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.177   0.731   0.347   0.032   0.031   0.036
  50  1.175   0.728   0.349   0.034   0.033   0.032
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.177   0.731   0.347   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.030   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.627   0.331   0.732   0.756   0.817   0.383   0.448   0.421   0.613
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.237   0.388   1.363   1.651   0.966   0.046   0.038   0.126
              0.083   0.033   0.030   0.050   0.062
  28  6.072   1.250   0.372   1.071   1.407   1.569   0.093   0.050   0.015
              0.050   0.056   0.046   0.035   0.059
  29  6.075   1.250   0.371   0.984   1.382   1.687   0.114   0.037   0.005
              0.049   0.065   0.049   0.029   0.053

mulliken: Qtot =      154.000

cgvc: Finished line minimization   73.  Mean atomic displacement =    0.0032

                     ====================================
                        Begin CG opt. move =    175
                     ====================================

outcoor: Atomic coordinates (Ang):                          
    0.72710179   10.26266806    8.96489388   1       1  C
    0.61140820    8.87305813    9.09157807   1       2  C
   -0.41438318   11.09806130    8.87528911   1       3  C
   -0.66436899    8.26371636    9.16736292   1       4  C
   -1.70358117   10.48570319    8.79162024   1       5  C
   -1.81095772    9.08065877    8.99483654   1       6  C
   -2.86372222   11.23499908    8.48028735   3       7  N
   -4.08546107   10.97191147    9.13236650   1       8  C
   -3.41124418    8.29535837    8.89335245   4       9  S
   -4.44058773    9.63295738    9.45122177   1      10  C
   -4.99591713   12.00738587    9.45445383   1      11  C
   -6.22946539   11.71261430   10.06842750   1      12  C
   -5.65509617    9.34928468   10.10509880   1      13  C
   -6.56077931   10.38739706   10.40318086   1      14  C
   -2.81454988   12.33723069    7.52770864   1      15  C
   -0.77787390    6.78903378    9.38442212   1      16  C
   -0.16498544    5.87426916    8.49876886   1      17  C
   -1.47131834    6.26668295   10.50700147   1      18  C
   -0.24109400    4.48370283    8.70957759   1      19  C
   -1.54435711    4.88641468   10.73190881   1      20  C
   -0.93355988    3.97277238    9.83214327   1      21  C
   -0.22355308   12.57517201    8.95782942   1      22  C
   -0.95865044   13.34762751    9.89040216   1      23  C
    0.74823050   13.24528702    8.17119488   1      24  C
   -0.74072176   14.72876508   10.03788525   1      25  C
    0.97377365   14.62239509    8.30854577   1      26  C
    0.23313102   15.38674179    9.24751707   1      27  C
    0.61660880   17.11694209    9.33004738   4      28  S
   -1.10468513    2.25173950   10.23144083   4      29  S
   -0.42487928   17.71084099   10.69118711   1      30  C
   -0.33864333    1.41970477    8.81334734   1      31  C
    1.72410154   10.73615776    9.00829466   2      32  H
    1.51131114    8.24357303    9.20560549   2      33  H
   -4.73890403   13.05454352    9.21938845   2      34  H
   -6.93308432   12.53384563   10.29369726   2      35  H
   -5.89852281    8.29884213   10.34935970   2      36  H
   -7.52175664   10.15605033   10.89501612   2      37  H
   -1.93618148   12.20125506    6.86291175   2      38  H
   -2.72433774   13.34672812    7.99479655   2      39  H
   -3.73863039   12.30869610    6.90761146   2      40  H
    0.36933389    6.25891418    7.61016043   2      41  H
   -1.95212280    6.96202500   11.21826822   2      42  H
    0.24169860    3.80434188    7.98625233   2      43  H
   -2.08120542    4.50109722   11.61824332   2      44  H
   -1.70832964   12.84710682   10.53192592   2      45  H
    1.33157605   12.67443464    7.42482678   2      46  H
   -1.33474002   15.28456967   10.78337794   2      47  H
    1.73243301   15.12087531    7.67725585   2      48  H
   -1.50857665   17.62740079   10.45811435   2      49  H
   -0.19783692   17.18402444   11.64338629   2      50  H
   -0.17256024   18.78557557   10.81247608   2      51  H
    0.74170421    1.66472021    8.71741107   2      52  H
   -0.86886765    1.65398076    7.86457785   2      53  H
   -0.43667387    0.33179252    9.01563101   2      54  H

outcell: Unit cell vectors (Ang):
       40.000000    0.000000    0.000000
        0.000000   40.000000    0.000000
        0.000000    0.000000   40.000000

outcell: Cell vector modules (Ang)   :   40.000000   40.000000   40.000000
outcell: Cell angles (23,13,12) (deg):     90.0000     90.0000     90.0000
outcell: Cell volume (Ang**3)        :  64000.0000
New_DM. Step:   176
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
New grid distribution:   1
           1       1:  180    1:   23    1:   23
           2       1:  180    1:   23   24:   46
           3       1:  180    1:   23   47:   69
           4       1:  180    1:   23   70:   92
           5       1:  180    1:   23   93:  114
           6       1:  180    1:   23  115:  136
           7       1:  180    1:   23  137:  158
           8       1:  180    1:   23  159:  180
           9       1:  180   24:   46    1:   23
          10       1:  180   24:   46   24:   46
          11       1:  180   24:   46   47:   69
          12       1:  180   24:   46   70:   92
          13       1:  180   24:   46   93:  114
          14       1:  180   24:   46  115:  136
          15       1:  180   24:   46  137:  158
          16       1:  180   24:   46  159:  180
          17       1:  180   47:   69    1:   23
          18       1:  180   47:   69   24:   46
          19       1:  180   47:   69   47:   69
          20       1:  180   47:   69   70:   92
          21       1:  180   47:   69   93:  114
          22       1:  180   47:   69  115:  136
          23       1:  180   47:   69  137:  158
          24       1:  180   47:   69  159:  180
          25       1:  180   70:   92    1:   23
          26       1:  180   70:   92   24:   46
          27       1:  180   70:   92   47:   69
          28       1:  180   70:   92   70:   92
          29       1:  180   70:   92   93:  114
          30       1:  180   70:   92  115:  136
          31       1:  180   70:   92  137:  158
          32       1:  180   70:   92  159:  180
          33       1:  180   93:  114    1:   23
          34       1:  180   93:  114   24:   46
          35       1:  180   93:  114   47:   69
          36       1:  180   93:  114   70:   92
          37       1:  180   93:  114   93:  114
          38       1:  180   93:  114  115:  136
          39       1:  180   93:  114  137:  158
          40       1:  180   93:  114  159:  180
          41       1:  180  115:  136    1:   23
          42       1:  180  115:  136   24:   46
          43       1:  180  115:  136   47:   69
          44       1:  180  115:  136   70:   92
          45       1:  180  115:  136   93:  114
          46       1:  180  115:  136  115:  136
          47       1:  180  115:  136  137:  158
          48       1:  180  115:  136  159:  180
          49       1:  180  137:  158    1:   23
          50       1:  180  137:  158   24:   46
          51       1:  180  137:  158   47:   69
          52       1:  180  137:  158   70:   92
          53       1:  180  137:  158   93:  114
          54       1:  180  137:  158  115:  136
          55       1:  180  137:  158  137:  158
          56       1:  180  137:  158  159:  180
          57       1:  180  159:  180    1:   23
          58       1:  180  159:  180   24:   46
          59       1:  180  159:  180   47:   69
          60       1:  180  159:  180   70:   92
          61       1:  180  159:  180   93:  114
          62       1:  180  159:  180  115:  136
          63       1:  180  159:  180  137:  158
          64       1:  180  159:  180  159:  180

InitMesh: MESH =   360 x   360 x   360 =    46656000
InitMesh: (bp) =   180 x   180 x   180 =     5832000
InitMesh: Mesh cutoff (required, used) =   200.000   223.865 Ry
ExtMesh (bp) on 0 =   236 x    79 x    79 =     1472876
New grid distribution:   2
           1       1:  155   39:   47   43:   46
           2       6:  168    1:   40   39:   42
           3       9:  168    1:   38   47:  180
           4       1:    5    1:   40   39:   42
           5       1:  152   50:   59    1:   38
           6     169:  175    1:   26   47:  180
           7       1:  153   50:   58   39:   42
           8       1:    5    1:   38   43:   46
           9       5:  168    1:   40    1:   38
          10       6:  168    1:   38   43:   46
          11     153:  165   50:   59    1:   38
          12     176:  180    1:   32   39:   42
          13       1:  154   39:   47   47:  180
          14     169:  175   27:   47   47:  180
          15     159:  168   41:   49    1:   38
          16     150:  160   48:   58   43:   47
          17     176:  180    1:   29   43:   46
          18       1:  156   41:   49   39:   42
          19     161:  171   48:   64   47:  180
          20       1:  151   48:   62   48:  180
          21       1:  158   41:   49    1:   38
          22     172:  180   48:   64   47:  180
          23     175:  180   36:   49    1:   38
          24     156:  168   39:   47   43:   46
          25     176:  180   58:  180    1:   38
          26     166:  175   59:  180   39:   42
          27     157:  168   41:   49   39:   42
          28       7:  160   63:  180   48:  180
          29     161:  175   65:  180   47:  180
          30     152:  160   48:   62   48:  180
          31     169:  174   36:   49    1:   38
          32     169:  174   30:   47   43:   46
          33       7:  165   60:  180    1:   38
          34     176:  180    1:   26   47:  180
          35       1:    5   59:  180   39:   42
          36     154:  165   50:   58   39:   42
          37     176:  180   65:  180   47:  180
          38     155:  168   39:   47   47:  180
          39     176:  180   59:  180   39:   42
          40     175:  180   30:   47   43:   46
          41     176:  180   27:   47   47:  180
          42       5:  160   59:  180   43:   47
          43       1:    4   59:  180   43:   47
          44     175:  180   33:   49   39:   42
          45     166:  175   58:  180    1:   38
          46     169:  175    1:   35    1:   38
          47     166:  173   50:   57    1:   38
          48     169:  174   33:   49   39:   42
          49       1:  149   48:   58   43:   47
          50     176:  180   58:  180   43:   46
          51     171:  180   48:   57   43:   46
          52       1:    6   63:  180   48:  180
          53       1:    8    1:   38   47:  180
          54     161:  175   58:  180   43:   46
          55     174:  180   50:   57    1:   38
          56     161:  170   48:   57   43:   46
          57     176:  180    1:   35    1:   38
          58       6:  165   59:  180   39:   42
          59     169:  175    1:   32   39:   42
          60     166:  173   50:   58   39:   42
          61       1:    6   60:  180    1:   38
          62       1:    4    1:   40    1:   38
          63     169:  175    1:   29   43:   46
          64     174:  180   50:   58   39:   42
New grid distribution:   3
           1     157:  169   32:   50    1:   35
           2     152:  166   51:   68   36:   44
           3      10:  158    1:   36   45:   51
           4      61:  158    1:   37   52:  180
           5       1:   60    1:   37   52:  180
           6     159:  171    1:   25   53:  180
           7       1:    9   29:   50    1:   37
           8       1:   15   51:   67   36:   44
           9     169:  180   30:   50   36:   44
          10      10:  156    1:   34   38:   44
          11       1:  137   37:   51   45:   51
          12       1:  143   38:   51   52:  180
          13       7:  148   71:  180   45:   55
          14     159:  170   26:   51   53:  180
          15     170:  180   32:   50    1:   35
          16       1:    9    1:   36   45:   51
          17       7:  156    1:   28    1:   37
          18      19:  156   35:   50   38:   44
          19       1:   13   52:   70   45:   55
          20     149:  169   52:   72   52:  180
          21       8:  151   68:  180   36:   44
          22     171:  180   26:   51   53:  180
          23     175:  180    1:   31    1:   35
          24     157:  168   30:   50   36:   44
          25       1:   12   69:  180    1:   35
          26     167:  180   51:   68   36:   44
          27       1:    6   71:  180   45:   55
          28      22:  148   52:   93   56:  180
          29      10:  156   29:   50    1:   37
          30     170:  180   52:   72   52:  180
          31       1:    6    1:   28    1:   37
          32     138:  158   37:   51   45:   51
          33      13:  151   69:  180    1:   35
          34     172:  180    1:   25   53:  180
          35     173:  180   70:  180   45:   51
          36       1:    9    1:   34   38:   44
          37       1:   21   52:   93   56:  180
          38      14:  148   52:   70   45:   55
          39       1:    9   51:   68    1:   35
          40     173:  180    1:   29   36:   44
          41     171:  180   61:  180    1:   35
          42       1:    7   68:  180   36:   44
          43     170:  180   29:   51   45:   52
          44       1:   74   94:  180   56:  180
          45     174:  180   73:  180   52:  180
          46     144:  158   38:   51   52:  180
          47     152:  166   51:   60    1:   35
          48     159:  169   29:   51   45:   52
          49     167:  180   51:   60    1:   35
          50     152:  173   69:  180   36:   44
          51       1:   18   35:   50   38:   44
          52      75:  148   94:  180   56:  180
          53      10:  151   51:   68    1:   35
          54      16:  151   51:   67   36:   44
          55     157:  172    1:   29   36:   44
          56     149:  164   52:   69   45:   51
          57     157:  174    1:   31    1:   35
          58     174:  180   69:  180   36:   44
          59     165:  180   52:   69   45:   51
          60     149:  173   73:  180   52:  180
          61     152:  170   61:  180    1:   35
          62     149:  172   70:  180   45:   51
          63     159:  171    1:   28   45:   52
          64     172:  180    1:   28   45:   52
Setting up quadratic distribution...
ExtMesh (bp) on 0 =   211 x    65 x    60 =      822900
PhiOnMesh: Number of (b)points on node 0 =                 5580
PhiOnMesh: nlist on node 0 =                54259

   scf: iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dDmax  Ef(eV)
   scf:    1    -5649.2050    -5649.2031    -5649.2031  0.00822 -3.1535
   scf:    2    -5649.2051    -5649.2049    -5649.2049  0.00116 -3.1526
   scf:    3    -5649.2050    -5649.2045    -5649.2045  0.00183 -3.1530
   scf:    4    -5649.2050    -5649.2049    -5649.2049  0.00025 -3.1537
   scf:    5    -5649.2049    -5649.2049    -5649.2049  0.00007 -3.1539

SCF Convergence by dMax criterion
max |DM_out - DM_in|:     0.00006976
SCF cycle converged after    5 iterations

Using DM_out to compute the final energy and forces

siesta: E_KS(eV) =            -5649.2049

siesta: Atomic forces (eV/Ang):
----------------------------------------
   Tot    0.013298    0.016034    0.013658
----------------------------------------
   Max    0.019814
   Res    0.006557    sqrt( Sum f_i^2 / 3N )
----------------------------------------
   Max    0.019814    constrained

Stress-tensor-Voigt (kbar):       -0.00       -0.00        0.00        0.00       -0.00        0.00
(Free)E + p*V (eV/cell)    -5649.2101
Target enthalpy (eV/cell)    -5649.2049
 
mulliken: Atomic and Orbital Populations:

Species: C                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   1  3.798   0.294   0.609   0.422   0.747   0.165   0.527   0.196   0.707
              0.042   0.032   0.004   0.014   0.037
   2  3.805   0.296   0.607   0.364   0.755   0.225   0.569   0.198   0.664
              0.047   0.026   0.004   0.018   0.032
   3  3.985   0.437   0.547   0.454   0.710   0.455   0.477   0.247   0.491
              0.049   0.031   0.007   0.034   0.047
   4  3.987   0.429   0.550   0.472   0.689   0.495   0.464   0.248   0.464
              0.054   0.029   0.008   0.038   0.048
   5  4.147   0.519   0.492   0.560   0.735   0.588   0.408   0.244   0.359
              0.064   0.037   0.015   0.055   0.069
   6  3.942   0.395   0.580   0.381   0.704   0.264   0.557   0.269   0.611
              0.049   0.035   0.007   0.040   0.049
   8  4.111   0.509   0.497   0.494   0.694   0.624   0.489   0.257   0.307
              0.065   0.042   0.034   0.044   0.056
  10  3.905   0.370   0.589   0.316   0.598   0.401   0.576   0.351   0.523
              0.047   0.041   0.026   0.025   0.042
  11  3.805   0.304   0.603   0.133   0.690   0.508   0.728   0.270   0.452
              0.031   0.017   0.015   0.020   0.036
  12  3.771   0.281   0.614   0.269   0.673   0.372   0.635   0.262   0.537
              0.046   0.024   0.017   0.015   0.027
  13  3.805   0.299   0.603   0.127   0.687   0.550   0.741   0.258   0.415
              0.027   0.015   0.018   0.023   0.043
  14  3.776   0.277   0.616   0.471   0.615   0.234   0.481   0.313   0.643
              0.034   0.031   0.008   0.012   0.041
  15  3.529  -0.075   0.822   0.371   0.285   0.095   0.516   0.570   0.788
              0.017   0.028   0.035   0.032   0.046
  16  3.944   0.408   0.562   0.455   0.497   0.598   0.479   0.438   0.332
              0.032   0.049   0.040   0.023   0.033
  17  3.799   0.301   0.608   0.441   0.292   0.586   0.515   0.591   0.336
              0.036   0.036   0.023   0.011   0.024
  18  3.785   0.298   0.612   0.329   0.374   0.574   0.594   0.532   0.341
              0.034   0.042   0.025   0.013   0.019
  19  3.815   0.290   0.606   0.364   0.411   0.619   0.569   0.507   0.325
              0.031   0.041   0.023   0.012   0.017
  20  3.811   0.302   0.601   0.468   0.311   0.590   0.493   0.579   0.343
              0.034   0.037   0.022   0.011   0.021
  21  3.891   0.373   0.590   0.271   0.448   0.571   0.608   0.484   0.356
              0.046   0.046   0.043   0.022   0.033
  22  3.939   0.407   0.568   0.455   0.511   0.549   0.478   0.408   0.382
              0.036   0.046   0.034   0.024   0.041
  23  3.786   0.302   0.615   0.409   0.434   0.407   0.532   0.465   0.486
              0.035   0.036   0.021   0.015   0.027
  24  3.800   0.309   0.603   0.383   0.417   0.505   0.552   0.482   0.418
              0.037   0.036   0.018   0.012   0.028
  25  3.823   0.296   0.602   0.423   0.450   0.524   0.524   0.468   0.410
              0.036   0.036   0.017   0.012   0.026
  26  3.810   0.303   0.600   0.440   0.496   0.433   0.511   0.429   0.474
              0.035   0.035   0.020   0.012   0.023
  27  3.892   0.373   0.590   0.278   0.516   0.501   0.599   0.419   0.427
              0.045   0.042   0.037   0.021   0.044
  30  3.380  -0.157   0.882   0.106   0.219   0.165   0.745   0.629   0.687
              0.009   0.013   0.037   0.016   0.028
  31  3.380  -0.156   0.881   0.127   0.229   0.135   0.721   0.619   0.720
              0.008   0.013   0.033   0.024   0.026

Species: H                   
Atom  Qatom  Qorb
               1s      1s      1Ppy    1Ppz    1Ppx    
  32  1.238   0.846   0.289   0.027   0.034   0.041
  33  1.240   0.850   0.286   0.032   0.036   0.037
  34  1.238   0.845   0.289   0.043   0.036   0.026
  35  1.238   0.862   0.274   0.035   0.034   0.033
  36  1.242   0.858   0.279   0.046   0.033   0.025
  37  1.239   0.863   0.274   0.021   0.039   0.043
  38  1.178   0.737   0.351   0.024   0.025   0.042
  39  1.182   0.728   0.359   0.029   0.029   0.036
  40  1.178   0.755   0.337   0.023   0.024   0.039
  41  1.237   0.847   0.288   0.026   0.040   0.037
  42  1.239   0.837   0.296   0.033   0.035   0.037
  43  1.244   0.846   0.288   0.036   0.037   0.038
  44  1.242   0.857   0.282   0.025   0.041   0.037
  45  1.230   0.825   0.301   0.028   0.036   0.041
  46  1.232   0.834   0.296   0.030   0.037   0.035
  47  1.242   0.842   0.289   0.033   0.042   0.036
  48  1.241   0.856   0.282   0.028   0.036   0.040
  49  1.177   0.731   0.347   0.032   0.031   0.036
  50  1.175   0.727   0.349   0.034   0.033   0.032
  51  1.171   0.737   0.339   0.034   0.030   0.032
  52  1.176   0.729   0.349   0.032   0.032   0.035
  53  1.177   0.731   0.347   0.032   0.035   0.032
  54  1.173   0.739   0.337   0.034   0.030   0.033

Species: N                   
Atom  Qatom  Qorb
               2s      2s      2py     2pz     2px     2py     2pz     2px     
               2Pdxy   2Pdyz   2Pdz2   2Pdxz   2Pdx2-y2
   7  4.627   0.332   0.732   0.756   0.817   0.383   0.448   0.421   0.613
              0.027   0.016   0.023   0.031   0.028

Species: S                   
Atom  Qatom  Qorb
               3s      3s      3py     3pz     3px     3py     3pz     3px     
               3Pdxy   3Pdyz   3Pdz2   3Pdxz   3Pdx2-y2
   9  6.072   1.237   0.388   1.363   1.651   0.966   0.046   0.038   0.126
              0.083   0.033   0.030   0.050   0.062
  28  6.073   1.250   0.372   1.071   1.407   1.570   0.093   0.050   0.015
              0.050   0.056   0.046   0.035   0.059
  29  6.075   1.251   0.371   0.984   1.383   1.686   0.114   0.037   0.005
              0.049   0.065   0.049   0.029   0.053

mulliken: Qtot =      154.000

outcoor: Relaxed atomic coordinates (Ang):                  
    0.72710179   10.26266806    8.96489388   1       1  C
    0.61140820    8.87305813    9.09157807   1       2  C
   -0.41438318   11.09806130    8.87528911   1       3  C
   -0.66436899    8.26371636    9.16736292   1       4  C
   -1.70358117   10.48570319    8.79162024   1       5  C
   -1.81095772    9.08065877    8.99483654   1       6  C
   -2.86372222   11.23499908    8.48028735   3       7  N
   -4.08546107   10.97191147    9.13236650   1       8  C
   -3.41124418    8.29535837    8.89335245   4       9  S
   -4.44058773    9.63295738    9.45122177   1      10  C
   -4.99591713   12.00738587    9.45445383   1      11  C
   -6.22946539   11.71261430   10.06842750   1      12  C
   -5.65509617    9.34928468   10.10509880   1      13  C
   -6.56077931   10.38739706   10.40318086   1      14  C
   -2.81454988   12.33723069    7.52770864   1      15  C
   -0.77787390    6.78903378    9.38442212   1      16  C
   -0.16498544    5.87426916    8.49876886   1      17  C
   -1.47131834    6.26668295   10.50700147   1      18  C
   -0.24109400    4.48370283    8.70957759   1      19  C
   -1.54435711    4.88641468   10.73190881   1      20  C
   -0.93355988    3.97277238    9.83214327   1      21  C
   -0.22355308   12.57517201    8.95782942   1      22  C
   -0.95865044   13.34762751    9.89040216   1      23  C
    0.74823050   13.24528702    8.17119488   1      24  C
   -0.74072176   14.72876508   10.03788525   1      25  C
    0.97377365   14.62239509    8.30854577   1      26  C
    0.23313102   15.38674179    9.24751707   1      27  C
    0.61660880   17.11694209    9.33004738   4      28  S
   -1.10468513    2.25173950   10.23144083   4      29  S
   -0.42487928   17.71084099   10.69118711   1      30  C
   -0.33864333    1.41970477    8.81334734   1      31  C
    1.72410154   10.73615776    9.00829466   2      32  H
    1.51131114    8.24357303    9.20560549   2      33  H
   -4.73890403   13.05454352    9.21938845   2      34  H
   -6.93308432   12.53384563   10.29369726   2      35  H
   -5.89852281    8.29884213   10.34935970   2      36  H
   -7.52175664   10.15605033   10.89501612   2      37  H
   -1.93618148   12.20125506    6.86291175   2      38  H
   -2.72433774   13.34672812    7.99479655   2      39  H
   -3.73863039   12.30869610    6.90761146   2      40  H
    0.36933389    6.25891418    7.61016043   2      41  H
   -1.95212280    6.96202500   11.21826822   2      42  H
    0.24169860    3.80434188    7.98625233   2      43  H
   -2.08120542    4.50109722   11.61824332   2      44  H
   -1.70832964   12.84710682   10.53192592   2      45  H
    1.33157605   12.67443464    7.42482678   2      46  H
   -1.33474002   15.28456967   10.78337794   2      47  H
    1.73243301   15.12087531    7.67725585   2      48  H
   -1.50857665   17.62740079   10.45811435   2      49  H
   -0.19783692   17.18402444   11.64338629   2      50  H
   -0.17256024   18.78557557   10.81247608   2      51  H
    0.74170421    1.66472021    8.71741107   2      52  H
   -0.86886765    1.65398076    7.86457785   2      53  H
   -0.43667387    0.33179252    9.01563101   2      54  H

coxmol: Writing XMOL coordinates into file emol.xyz                                                        

siesta: Program's energy decomposition (eV):
siesta: Ebs     =     -1832.326969
siesta: Eions   =      9335.650902
siesta: Ena     =      2139.212315
siesta: Ekin    =      3755.167093
siesta: Enl     =      -354.696145
siesta: DEna    =      -121.664163
siesta: DUscf   =        15.180690
siesta: DUext   =         0.000000
siesta: Exc     =     -1746.753833
siesta: eta*DQ  =         0.000000
siesta: Emadel  =         0.000000
siesta: Emeta   =         0.000000
siesta: Emolmec =         0.000000
siesta: Ekinion =         0.000000
siesta: Eharris =     -5649.204946
siesta: Etot    =     -5649.204945
siesta: FreeEng =     -5649.204945

siesta: Final energy (eV):
siesta:  Band Struct. =   -1832.326969
siesta:       Kinetic =    3755.167093
siesta:       Hartree =   29752.950660
siesta:    Ext. field =       0.000000
siesta:   Exch.-corr. =   -1746.753833
siesta:  Ion-electron =  -62823.735311
siesta:       Ion-ion =   25413.166447
siesta:       Ekinion =       0.000000
siesta:         Total =   -5649.204945

siesta: Stress tensor (static) (eV/Ang**3):
siesta:    -0.000000    0.000001    0.000000
siesta:     0.000001   -0.000000   -0.000000
siesta:     0.000000   -0.000000    0.000001

siesta: Cell volume =      64000.000000 Ang**3

siesta: Pressure (static):
siesta:                Solid            Molecule  Units
siesta:          -0.00000000         -0.00000002  Ry/Bohr**3
siesta:          -0.00000008         -0.00000160  eV/Ang**3
siesta:          -0.00013002         -0.00256993  kBar
(Free)E+ p_basis*V_orbitals  =       -5631.525250
(Free)Eharris+ p_basis*V_orbitals  =       -5631.525251

siesta: Electric dipole (a.u.)  =    0.092410    0.463548   -0.130852
siesta: Electric dipole (Debye) =    0.234884    1.178223   -0.332593

Voronoi Net Atomic Populations:
Atom #    Qatom  Species
     1   -0.024  C                   
     2   -0.032  C                   
     3   -0.026  C                   
     4   -0.011  C                   
     5    0.032  C                   
     6   -0.041  C                   
     7   -0.027  N                   
     8    0.037  C                   
     9    0.052  S                   
    10   -0.039  C                   
    11   -0.041  C                   
    12   -0.018  C                   
    13   -0.026  C                   
    14   -0.028  C                   
    15    0.040  C                   
    16   -0.010  C                   
    17   -0.016  C                   
    18   -0.012  C                   
    19   -0.034  C                   
    20   -0.029  C                   
    21   -0.021  C                   
    22   -0.010  C                   
    23   -0.015  C                   
    24   -0.019  C                   
    25   -0.032  C                   
    26   -0.029  C                   
    27   -0.024  C                   
    28    0.014  S                   
    29    0.013  S                   
    30   -0.011  C                   
    31   -0.011  C                   
    32    0.018  H                   
    33    0.017  H                   
    34    0.016  H                   
    35    0.013  H                   
    36    0.022  H                   
    37    0.013  H                   
    38    0.027  H                   
    39   -0.004  H                   
    40    0.015  H                   
    41    0.017  H                   
    42    0.014  H                   
    43    0.014  H                   
    44    0.024  H                   
    45    0.019  H                   
    46    0.018  H                   
    47    0.015  H                   
    48    0.024  H                   
    49    0.012  H                   
    50    0.015  H                   
    51    0.032  H                   
    52    0.012  H                   
    53    0.014  H                   
    54    0.031  H                   
>> End of run:  20-JUN-2026  11:15:28
