                  _   _     _          ___     
                 (_) | |   (_)        |__ \    
     ___   _ __   _  | |_   _    ___     ) |   
    / __| | '__| | | | __| | |  / __|   / /    
   | (__  | |    | | | |_  | | | (__   / /_    
    \___| |_|    |_|  \__| |_|  \___| |____|   

* CRITIC2: analysis of real-space scalar fields in solids and molecules.
  (c) 1996-2015 A. Otero-de-la-Roza, A. Martin-Pendas, V. Lua~na
  Distributed under GNU GPL v.3 (see COPYING for details)
  Bugs, requests, and rants: aoterodelaroza@gmail.com 
  If you find this software useful, please cite:
  A. Otero-de-la-Roza et al., Comput. Phys. Commun. 185 (2014) 1007-1018.
  A. Otero-de-la-Roza et al., Comput. Phys. Commun. 180 (2009) 157-166.

+ critic2, commit 0765e3b
 compile host: Darwin cobalt.dhcp.lbnl.us 16.7.0 Darwin Kernel Version 16.7.0: Thu Jun 15 17:36:27 PDT 2017; root:xnu-3789.70.16~2/RELEASE_X86_64 x86_64
 compile date: Tue Aug 29 10:53:00 PDT 2017
    using f77: gfortran -g -O2 
          f90: gfortran -g -O2 -ffree-form -ffree-line-length-none -fopenmp
            c: clang -g -O2 -Iqhull/
      ldflags: 
       debug?: no
 compiled dat: /usr/local/Cellar/critic2/HEAD-0765e3b/share/critic2
      datadir: /usr/local/Cellar/critic2/HEAD-0765e3b/share/critic2
     dic file: /usr/local/Cellar/critic2/HEAD-0765e3b/share/critic2/cif_core.dic
...was found?: T

CRITIC2--2017/8/31, 13:43:18.255

%% crystal POSCAR

* Crystal structure
  From: POSCAR
  Lattice parameters (bohr): 6.028824  6.028822  32.955883
  Lattice parameters (ang): 3.190316  3.190315  17.439502
  Lattice angles (degrees): 90.000  90.000  120.000
  Molecular formula: 
    Mo(1) S(2) 
  Number of non-equivalent atoms in the unit cell: 2
  Number of atoms in the unit cell: 3
  Number of electrons (with zero atomic charge): 74

+ List of non-equivalent atoms in the unit cell (cryst. coords.): 
# nat       x              y              z           name    mult  Z  
   1   0.3333330000   0.6666670000   0.2132950000      Mo      1    42 
   2   0.6666670000   0.3333330000   0.3030270000      S       2    16 

+ List of atoms in the unit cell (cryst. coords.): 
# at        x              y              z           name     Z  
   1   0.3333330000   0.6666670000   0.2132950000      Mo      42 
   2   0.6666670000   0.3333330000   0.3030270000      S       16 
   3   0.6666650000   0.3333330000   0.1235630000      S       16 

+ Lattice vectors (bohr)
    1:    6.0288235174     0.0000000000     0.0000000000 
    2:   -3.0144117587     5.2211129942     0.0000000000 
    3:    0.0000000000     0.0000000000    32.9558826739 

+ List of atoms in Cartesian coordinates (bohr): 
# at         x                y                z            name     Z  
   1    -0.0000030144     3.4807437365     7.0293249949      Mo      42 
   2     3.0144147731     1.7403692577     9.9865222590      S       16 
   3     3.0144027154     1.7403692577     4.0721277308      S       16 

+ Cell volume (bohr^3): 1037.35788
+ Cell volume (ang^3): 153.72058

+ List of symmetry operations (12):
  Operation 1:
     1.000000  0.000000  0.000000  0.000000
     0.000000  1.000000  0.000000  0.000000
     0.000000  0.000000  1.000000  0.000000
  Operation 2:
    -1.000000  1.000000  0.000000  0.999999
    -1.000000  0.000000  0.000000  0.000000
     0.000000  0.000000 -1.000000  0.426590
  Operation 3:
     0.000000 -1.000000  0.000000  0.000000
     1.000000 -1.000000  0.000000  0.000001
     0.000000  0.000000  1.000000  0.000000
  Operation 4:
     1.000000  0.000000  0.000000  0.000000
     0.000000  1.000000  0.000000  0.000000
     0.000000  0.000000 -1.000000  0.426590
  Operation 5:
    -1.000000  1.000000  0.000000  0.999999
    -1.000000  0.000000  0.000000  0.000000
     0.000000  0.000000  1.000000  0.000000
  Operation 6:
     0.000000 -1.000000  0.000000  0.000000
     1.000000 -1.000000  0.000000  0.000001
     0.000000  0.000000 -1.000000  0.426590
  Operation 7:
     0.000000 -1.000000  0.000000  0.000000
    -1.000000  0.000000  0.000000  0.000000
     0.000000  0.000000 -1.000000  0.426590
  Operation 8:
     1.000000  0.000000  0.000000  0.000000
     1.000000 -1.000000  0.000000  0.000001
     0.000000  0.000000  1.000000  0.000000
  Operation 9:
    -1.000000  1.000000  0.000000  0.999999
     0.000000  1.000000  0.000000  0.000000
     0.000000  0.000000 -1.000000  0.426590
  Operation 10:
     0.000000 -1.000000  0.000000  0.000000
    -1.000000  0.000000  0.000000  0.000000
     0.000000  0.000000  1.000000  0.000000
  Operation 11:
     1.000000  0.000000  0.000000  0.000000
     1.000000 -1.000000  0.000000  0.000001
     0.000000  0.000000 -1.000000  0.426590
  Operation 12:
    -1.000000  1.000000  0.000000  0.999999
     0.000000  1.000000  0.000000  0.000000
     0.000000  0.000000  1.000000  0.000000

+ List of centering vectors (1):
  Vector 1: 0.000000  0.000000  0.000000 

+ Crystal symmetry information
  Space group (Hermann-Mauguin): P-6m2 (number 187)
  Space group (Hall): P -6 2 (number 481)
  Point group (Hermann-Mauguin): -6m2
  Point group (Schoenflies): D3h
  Holohedry: hexagonal
  Laue class: 6/mmm

+ Cartesian/crystallographic coordinate transformation matrices:
  A = car to crys (xcrys = A * xcar, bohr^-1)
       0.1658698413     0.0957650219    -0.0000000000 
       0.0000000000     0.1915300437     0.0000000000 
       0.0000000000    -0.0000000000     0.0303435963 
  B = crys to car (xcar = B * xcrys, bohr)
       6.0288235174    -3.0144117587     0.0000000000 
       0.0000000000     5.2211129942     0.0000000000 
       0.0000000000     0.0000000000    32.9558826739 
  G = metric tensor (B'*B, bohr^2)
      36.3467130035   -18.1733565018     0.0000000000 
     -18.1733565018    36.3466991490     0.0000000000 
       0.0000000000     0.0000000000  1086.0902028166 

+ List of fragments in the system
  Number of fragments: 1
# Id  nat           Center of mass          Discrete? 
  1    3      0.466879    0.533121    0.213295   No

+ Atomic environment of the main cell
  Number of atoms contributing density to the main cell: 966

+ Atomic environments (distances in bohr)
#  id   atom   nneig     distance  nat   type      
   1     Mo      6       4.5673363   2    S         
         ...     6       6.0288224   1    Mo        
         ...     6       7.5635523   2    S         
         ...    12       9.6723298   2    S         
         ...     6      10.4422280   1    Mo        
         ...     6      12.0576447   1    Mo        
         ...    12      12.8936966   2    S         
         ...     6      14.2335530   2    S         
         ...    12      15.4577089   2    S         
         ...    12      15.9507660   1    Mo        
   2      S      3       4.5673358   1    Mo        
         ...     1       5.9143945   2    S         
         ...     6       6.0288224   2    S         
         ...     3       7.5635535   1    Mo        
         ...     6       8.4455216   2    S         
         ...     6       9.6723291   1    Mo        
         ...     6      10.4422280   2    S         
         ...     6      12.0008502   2    S         
         ...     6      12.0576447   2    S         
         ...     6      12.8936980   1    Mo        

+ List of half nearest neighbor distances (bohr)
   id   atom      rnn/2    
   1     Mo      2.2836682 
   2      S      2.2836679 

+ Vertex of the WS cell (cryst. coords.)
   id       x            y            z          d (bohr)   
    1   -0.333333     0.333333     0.500000    16.84155927  
    2   -0.333333     0.333333    -0.500000    16.84155927  
    3    0.333333    -0.333333     0.500000    16.84155927  
    4    0.333333     0.666667    -0.500000    16.84155927  
    5    0.666667     0.333333    -0.500000    16.84155927  
    6    0.666667     0.333333     0.500000    16.84155927  
    7    0.333333     0.666667     0.500000    16.84155927  
    8   -0.666667    -0.333333     0.500000    16.84155927  
    9   -0.333333    -0.666667     0.500000    16.84155927  
   10   -0.666667    -0.333333    -0.500000    16.84155927  
   11   -0.333333    -0.666667    -0.500000    16.84155927  
   12    0.333333    -0.333333    -0.500000    16.84155927  

+ Faces of the WS cell
  Number of faces: 8
   1: 7  1  2  4 
   2: 9  3  12 11
   3: 5  4  2  10 11 12
   4: 10 8  9  11
   5: 8  10 2  1 
   6: 8  1  7  6  3  9 
   7: 5  6  7  4 
   8: 6  5  12 3 

+ Lattice vectors for the Wigner-Seitz neighbors
   1:  0  1  0
   2:  0 -1  0
   3:  0  0 -1
   4: -1 -1  0
   5: -1  0  0
   6:  0  0  1
   7:  1  1  0
   8:  1  0  0

+ Lattice vectors for the Delaunay reduced cell (fractional)
   1:  0 -1  0
   2: -1 -1  0
   3:  0  0 -1
  Delaunay reduced cell lengths:     6.0288     6.0288    32.9559
  Delaunay reduced cell angles:    90.0000    90.0000    60.0000

+ Is the cell orthogonal? F
+ Is the reduced cell orthogonal? F

* Atomic charges
# nat  name    Z     Q  ZPSP
    1   Mo    42   0.0  --
    2    S    16   0.0  --
+ Number of electrons: 74

* List of scalar fields
+ Field number 0
  Name: <promolecular>
  Source: <generated>
  Type: promolecular
  Atoms in the environment: 966
  Use core densities? F
  Numerical derivatives? F
  Nuclear CP signature: -3
  Number of non-equivalent critical points: 2
  Number of critical points in the unit cell: 3
  Alias for this field (2): $0, $rho0
  This is the REFERENCE field.

* List of integrable properties (3)
#  Id  Type  Field  Name
    1   v        0  Volume
    2  fval      0  Pop
    3  lval      0  Lap

* List of additional properties at critical points (0)

* List of core and pseudopotential charges for each field
# id  type   core?  ZPSP
  0  promol   no  

%% auto CPEPS 0.1 SEED WS SEED PAIR DIST 10

Start AUTO--2017/8/31, 13:43:18.325

* Automatic determination of CPs
  Discard new CPs if another CP was found at a distance less than: 1.000E-01 bohr
  Discard new CPs if a nucleus was found at a distance less than: 1.000E-01 bohr
  Discard new CPs if a hydrogen was found at a distance less than: 2.000E-01 bohr
  CPs are degenerate if any Hessian element abs value is less than: 1.000E-08
  Discard CPs if grad(f) is above: 1.000E-12
+ List of seeding actions
  Id nseed     Type           Description
  1 900     WS recursive    depth=1, x0=0.0000  0.0000  0.0000, no radius 
  2 6       Atom pairs      dist=10.0000, npts=1
+ Number of seeds before pruning and clipping: 906
+ Number of seeds: 714
+ Searching for CPs
+ Sorting the CPs

* Critical point list, final report (non-equivalent cps)
  Topological class (n|b|r|c): 2(3) 1(6) 2(4) 1(1) 
  Morse sum: 0
# ncp   pg  type   CPname         position (cryst. coords.)       mult  name            f             |grad|           lap
  1    D3h (3,-3) nucleus   0.33333300   0.66666700   0.21329500    1     Mo      9.38480413E+04  0.00000000E+00 -7.77982334E+12
  2    C3v (3,-3) nucleus   0.66666700   0.33333300   0.30302700    2     S       2.88969401E+03  0.00000000E+00 -4.93993112E+09
  3    Cs  (3,-1)   bond    0.99068840   0.49534419   0.25839632    6     b1      7.08856564E-02  5.16376611E-15  1.82420333E-01
  4    C2v (3,1 )   ring    0.63042825   0.31521571   0.21329501    3     r2      3.29784766E-02  1.07463006E-16  6.47407827E-02
  5    D3h (3,1 )   ring    0.99999958   0.00000016   0.21329500    1     r1      1.80954892E-02  2.36739719E-15  2.64020054E-02
  6    D3h (3,3 )   cage    0.66666892   0.33333884   0.21329500    1     c1      3.29687794E-02  2.16787110E-17  6.46567570E-02

* Analysis of system bonds
# ncp is the bond from the non-equivalent CP list.
# End-1 and End-2 are the bond path terminator from the non-equivalent
#   CP list (index in parentheses).
# r1 and r2 are the geometric distances between bond and terminators.
# r1-B-r2 is the geometric angle between bond and terminators (angle).
# p1 and p2 are the bond path lengths.
# ncp  End-1    End-2   r1(bohr) r2(bohr)  r1/r2  r1-B-r2  p1(bohr) p2(bohr)
  3    S (2)    Mo (1)   2.2417   2.3259   0.9638  178.72   2.1992   2.2230 

* Analysis of system rings
# ncp is the ring from the non-equivalent CP list.
# End-1 and End-2 are the ring path terminator from the non-equivalent
#   CP list (index in parentheses).
# r1 and r2 are the geometric distances between ring and terminators.
# r1-B-r2 is the geometric angle between bond and terminators (angle).
# p1 and p2 are the ring path lengths.
# ncp  End-1    End-2   r1(bohr) r2(bohr)  r1/r2  r1-B-r2  p1(bohr) p2(bohr)
  4    c1 (6)   c1 (6)  13.6541   0.1892  72.1610  103.95  16.5328   0.0814 
  5    c1 (6)   c1 (6)  13.3092  13.3092   1.0000  180.00  13.2992  13.2992 

* Complete CP list
# (x symbols are the non-equivalent representative atoms)
#  cp   ncp  typ      position (cryst. coords.)        op.    (lvec+cvec)
x 1      1    n  0.33333300   0.66666700   0.21329500   1   0.0   0.0   0.0 
x 2      2    n  0.66666700   0.33333300   0.30302700   1   0.0   0.0   0.0 
  3      2    n  0.66666500   0.33333300   0.12356300   2   0.0   1.0   0.0 
x 4      3    b  0.99068840   0.49534419   0.25839632   1   0.0   0.0   0.0 
  5      3    b  0.50465478   0.00931160   0.16819368   2   0.0   1.0   0.0 
  6      3    b  0.50465581   0.49534522   0.25839632   3   1.0   0.0   0.0 
  7      3    b  0.99068840   0.49534419   0.16819368   4   0.0   0.0   0.0 
  8      3    b  0.50465478   0.00931160   0.25839632   5   0.0   1.0   0.0 
  9      3    b  0.50465581   0.49534522   0.16819368   6   1.0   0.0   0.0 
x 10     4    r  0.63042825   0.31521571   0.21329501   1   0.0   0.0   0.0 
  11     4    r  0.68478646   0.36957175   0.21329499   2   0.0   1.0   0.0 
  12     4    r  0.68478429   0.31521354   0.21329501   3   1.0   0.0   0.0 
x 13     5    r  0.99999958   0.00000016   0.21329500   1   0.0   0.0   0.0 
x 14     6    c  0.66666892   0.33333884   0.21329500   1   0.0   0.0   0.0 

* Complete CP list, bcp and rcp connectivity table
# (cp(end)+lvec connected to bcp/rcp)
#cp  ncp   typ        position (cryst. coords.)            end1 (lvec)      end2 (lvec)
1      1    n   0.33333300    0.66666700    0.21329500 
2      2    n   0.66666700    0.33333300    0.30302700 
3      2    n   0.66666500    0.33333300    0.12356300 
4      3    b   0.99068840    0.49534419    0.25839632   2   ( 0  0  0 )  1   ( 1  0  0 )
5      3    b   0.50465478    0.00931160    0.16819368   3   ( 0  0  0 )  1   ( 0 -1  0 )
6      3    b   0.50465581    0.49534522    0.25839632   2   ( 0  0  0 )  1   ( 0  0  0 )
7      3    b   0.99068840    0.49534419    0.16819368   3   ( 0  0  0 )  1   ( 1  0  0 )
8      3    b   0.50465478    0.00931160    0.25839632   2   ( 0  0  0 )  1   ( 0 -1  0 )
9      3    b   0.50465581    0.49534522    0.16819368   3   ( 0  0  0 )  1   ( 0  0  0 )
10     4    r   0.63042825    0.31521571    0.21329501   14  (-1  0  0 )  14  ( 0  0  0 )
11     4    r   0.68478646    0.36957175    0.21329499   14  ( 0  1  0 )  14  ( 0  0  0 )
12     4    r   0.68478429    0.31521354    0.21329501   14  ( 0  0  0 )  14  ( 0  0  0 )
13     5    r   0.99999958    0.00000016    0.21329500   14  ( 0  0  0 )  14  ( 0  0  0 )
14     6    c   0.66666892    0.33333884    0.21329500 

* Attractor connectivity matrix
  to be read: each cp in a row i connects to mij cps in column j
              n(1)  n(2) 
               Mo    S   
 n(1)    Mo     0     6   
 n(2)    S      3     0   

* Additional properties at the critical points
+ Critical point no. 1
  Crystallographic coordinates: 0.3333330000 0.6666670000 0.2132950000
  Cartesian coordinates (bohr): -0.0000030144 3.4807437365 7.0293249949
  Type : nucleus
  Field value (f): 9.384804134E+04
  Field value, valence (fval): 9.384804134E+04
  Gradient (grad f): 0.000000000E+00  0.000000000E+00  0.000000000E+00
  Gradient norm (|grad f|): 0.000000000E+00
  Laplacian (del2 f): -7.779823337E+12
  Laplacian, valence (del2 fval): -7.779823337E+12
  Hessian:
    -2.593274446E+12  -3.873587547E-19  -1.704530713E-08
    -3.873587547E-19  -2.593274446E+12   1.386877485E-18
    -1.704530713E-08   1.386877485E-18  -2.593274446E+12
  Hessian eigenvalues: -2.593274446E+12  -2.593274446E+12  -2.593274446E+12
+ Critical point no. 2
  Crystallographic coordinates: 0.6666670000 0.3333330000 0.3030270000
  Cartesian coordinates (bohr): 3.0144147731 1.7403692577 9.9865222590
  Type : nucleus
  Field value (f): 2.889694009E+03
  Field value, valence (fval): 2.889694009E+03
  Gradient (grad f): 0.000000000E+00  0.000000000E+00  0.000000000E+00
  Gradient norm (|grad f|): 0.000000000E+00
  Laplacian (del2 f): -4.939931115E+09
  Laplacian, valence (del2 fval): -4.939931115E+09
  Hessian:
    -1.646643705E+09   8.722416676E-09  -8.916153660E-09
     8.722416676E-09  -1.646643705E+09   6.368258712E-09
    -8.916153660E-09   6.368258712E-09  -1.646643705E+09
  Hessian eigenvalues: -1.646643705E+09  -1.646643705E+09  -1.646643705E+09
+ Critical point no. 3
  Crystallographic coordinates: 0.9906884011 0.4953441857 0.2583963234
  Cartesian coordinates (bohr): 4.4795141931 2.5862479648 8.5156789179
  Type : (3,-1)
  Field value (f): 7.088565642E-02
  Field value, valence (fval): 7.088565642E-02
  Gradient (grad f): 3.341374502E-15  1.905186210E-15  -3.445281171E-15
  Gradient norm (|grad f|): 5.163766106E-15
  Laplacian (del2 f): 1.824203329E-01
  Laplacian, valence (del2 fval): 1.824203329E-01
  Hessian:
     9.796775259E-02   8.956973723E-02  -1.501097338E-01
     8.956973723E-02  -5.457681189E-03  -8.666621883E-02
    -1.501097338E-01  -8.666621883E-02   8.991026146E-02
  Hessian eigenvalues: -5.717099060E-02  -5.609380024E-02  2.956851237E-01
  Ellipticity (l_1/l_2 - 1): 1.920337644E-02
+ Critical point no. 4
  Crystallographic coordinates: 0.6304282511 0.3152157133 0.2132950131
  Cartesian coordinates (bohr): 2.8505507139 1.6457768565 7.0293254251
  Type : (3,1)
  Field value (f): 3.297847663E-02
  Field value, valence (fval): 3.297847663E-02
  Gradient (grad f): -6.391665456E-17  2.934204186E-17  8.125271330E-17
  Gradient norm (|grad f|): 1.074630056E-16
  Laplacian (del2 f): 6.474078267E-02
  Laplacian, valence (del2 fval): 6.474078267E-02
  Hessian:
     4.873616759E-04  -3.385396752E-03   1.581912282E-07
    -3.385396752E-03   4.396081440E-03   6.006819137E-10
     1.581912282E-07   6.006819137E-10   5.985733956E-02
  Hessian eigenvalues: -1.467297976E-03  6.350741092E-03  5.985733956E-02
+ Critical point no. 5
  Crystallographic coordinates: 0.9999995815 0.0000001631 0.2132950000
  Cartesian coordinates (bohr): 6.0288205030 0.0000008515 7.0293249949
  Type : (3,1)
  Field value (f): 1.809548923E-02
  Field value, valence (fval): 1.809548923E-02
  Gradient (grad f): -9.324018841E-16  -2.176049605E-15  -2.078817376E-18
  Gradient norm (|grad f|): 2.367397195E-15
  Laplacian (del2 f): 2.640200538E-02
  Laplacian, valence (del2 fval): 2.640200538E-02
  Hessian:
     1.482344728E-02   1.248095252E-15  -1.704546107E-08
     1.248095252E-15   1.482340628E-02  -1.563768404E-19
    -1.704546107E-08  -1.563768404E-19  -3.244848174E-03
  Hessian eigenvalues: -3.244848174E-03  1.482340628E-02  1.482344728E-02
+ Critical point no. 6
  Crystallographic coordinates: 0.6666689198 0.3333388397 0.2132950000
  Cartesian coordinates (bohr): 3.0144087443 1.7403997473 7.0293249949
  Type : (3,3)
  Field value (f): 3.296877941E-02
  Field value, valence (fval): 3.296877941E-02
  Gradient (grad f): -7.065776792E-19  -5.069703948E-18  2.106573903E-17
  Gradient norm (|grad f|): 2.167871101E-17
  Laplacian (del2 f): 6.465675696E-02
  Laplacian, valence (del2 fval): 6.465675696E-02
  Hessian:
     1.767929537E-03   6.228282892E-17   1.597512210E-07
     6.228282892E-17   1.766741277E-03   1.471554128E-20
     1.597512210E-07   1.471554128E-20   6.112208615E-02
  Hessian eigenvalues: 1.766741277E-03  1.767929537E-03  6.112208615E-02
+ Flatness (rho_min / rho_b,max): 0.255277

End AUTO--2017/8/31, 13:43:18.378

%% cpreport ../table.cml cell border graph

* WRITE cml file: ../table.cml

CRITIC2 ended succesfully (0 WARNINGS, 0 COMMENTS)

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CRITIC2--2017/8/31, 13:43:18.390
