File: mo_sp.adfout

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(INPUT FILE)
Create Mo   file=/usr/local/adf/adf2013.01-r38472.3.507/atomicdata/TZP/Mo.4p
XC
 GGA Blyp
End
End Input

 *******************************************************************************
 *                                                                             *
 *  -------------------------------------                                      *
 *   Amsterdam Density Functional  (ADF)         2013.01   April 2, 2013       *
 *  -------------------------------------                                      *
 *                                               Build 201309012319            *
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 *   Scientific publications using ADF results must be properly referenced     *
 *   See the User Manuals (or the web site) for recommended citations          *
 *   The terms and conditions of the End User License Agreement apply to       *
 *   the use of ADF, http://www.scm.com/Sales/LicAgreement.html                *
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 ********************  x86_64_linux_intel / platform_mpi  **********************
 
 ADF 2013.01  RunTime: Feb19-2014 13:27:00  Nodes: 1  Procs: 1

 Molybdenum (TZP, 4p frozen)



 ===========================
 A T T A C H E D   F I L E S
 ===========================
  
 CREATE - Data File:    /usr/local/adf/adf2013.01-r38472.3.507/atomicdata/TZP/Mo.4p
                        Molybdenum (TZP, 4p frozen)



 ===============================
 M O D E L   P A R A M E T E R S
 ===============================
  
 DENSITY FUNCTIONAL POTENTIAL (scf)
    LDA:                               Exchange only                           == Not Default ==
    Gradient Corrections:              Becke88 LYP                             == Not Default ==

 SPIN  (restricted / unrestr.)
    Molecule:                          Restricted                               

 OTHER ASPECTS
    Relativistic Corrections:          ---                                      

    Nuclear Charge Density Model:      Point Charge Nuclei                                                                                                                                                                                     
    Core Treatment:                    Frozen Orbital(s)                        

    Hyperfine or Zeeman Interaction:   ---                                      



 =====================================
 S Y M M E T R Y ,   E L E C T R O N S
 =====================================
  
 Symmetry: ATOM

 Irreducible Representations, including subspecies
 -------------------------------------------------
 S
 P:x  P:y  P:z
 D:z2  D:x2-y2  D:xy  D:xz  D:yz
 F:z3  F:z  F:xyz  F:z2x  F:z2y  F:x  F:y


 Configuration of Valence Electrons
 ==================================

          Occupation Numbers
          -------------------------------------------------
 S        1
 P        0
 D        5
 F        0
          -------------------------------------------------

 Total:   6

 Net Charge: 0 (Nuclei minus Electrons)

 Preset values for MO occupations will be applied through SCF cycle no. 1000000
 Thereafter, the program will assign electrons to MOs that are spatially
 similar to the occupied MOs in a "reference" cycle ("KeepOrbitals").
 The reference cycle is always the PREVIOUS cycle: it will evolve with
 the SCF procedure.



 ================================
 (Slater-type)  F U N C T I O N S  ***  (Basis and Fit)  ***
 ================================
  

 Atom Type    1  (Mo)
 ==============

 Valence Basis Sets:  15
 -----------------------
   1 S   29.450000
   2 S   15.950000
   3 S    8.900000
   4 S    4.600000
   2 P   18.010000
   3 P    8.220000
   4 P    3.550000
   3 D    9.950000
   4 D    1.050000
   4 D    2.050000
   4 D    3.700000
   5 S    0.850000
   5 S    1.350000
   5 S    2.150000
   5 P    1.360000

 Frozen Core Shells
 ------------------
    S:  4
    P:  3
    D:  1

 Charge Fitting Sets (for the computation of the Coulomb Potential):  52
 -----------------------------------------------------------------------
   1 S   58.900000
   2 S   57.710000
   3 S   51.780000
   4 S   45.140000
   5 S   38.920000
   5 S   27.820000
   6 S   23.900000
   6 S   17.550000
   7 S   15.060000
   7 S   11.300000
   7 S    8.480000
   8 S    7.290000
   8 S    5.560000
   8 S    4.250000
   9 S    3.660000
   9 S    2.830000
   9 S    2.190000
   9 S    1.700000
   2 P   47.460000
   3 P   35.510000
   4 P   26.480000
   5 P   19.870000
   6 P   15.030000
   7 P   11.480000
   7 P    7.690000
   8 P    5.920000
   8 P    4.060000
   9 P    3.150000
   9 P    2.210000
   3 D   40.200000
   4 D   30.350000
   5 D   23.020000
   6 D   17.590000
   7 D   13.550000
   7 D    9.160000
   8 D    7.110000
   8 D    4.920000
   9 D    3.850000
   9 D    2.720000
   4 F   28.760000
   5 F   19.180000
   6 F   13.030000
   7 F    9.010000
   7 F    5.480000
   8 F    3.840000
   8 F    2.410000
   5 G   21.500000
   5 G   12.130000
   6 G    8.320000
   6 G    4.920000
   7 G    3.430000
   7 G    2.100000


 BAS: List of all Elementary Cartesian Basis Functions
 =====================================================

 The numbering in the list below (to the right of the function characteristics) is referred
 to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation
 (as contrasted to the SFO representation).

 Notes:
 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and
    an exponential decay factor alpha.
 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on
    all atoms of that type.
 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a
    degree of freedom in the valence set, but only used to ensure orthogonalization of
    the other valence basis functions on the frozen Core Orbitals.


 (power of) X  Y  Z  R     Alpha  on Atom
            ==========     =====     ==========

 Mo                                   1
                                  ---------------------------------------------------------------------------
    Core    0  0  0  0    29.450      1
    Core    0  0  0  1    15.950      2
    Core    0  0  0  2     8.900      3
    Core    0  0  0  3     4.600      4
    Core    1  0  0  0    18.010      5
    Core    0  1  0  0    18.010      6
    Core    0  0  1  0    18.010      7
    Core    1  0  0  1     8.220      8
    Core    0  1  0  1     8.220      9
    Core    0  0  1  1     8.220     10
    Core    1  0  0  2     3.550     11
    Core    0  1  0  2     3.550     12
    Core    0  0  1  2     3.550     13
    Core    2  0  0  0     9.950     14
    Core    1  1  0  0     9.950     15
    Core    1  0  1  0     9.950     16
    Core    0  2  0  0     9.950     17
    Core    0  1  1  0     9.950     18
    Core    0  0  2  0     9.950     19
            2  0  0  1     1.050     20
            1  1  0  1     1.050     21
            1  0  1  1     1.050     22
            0  2  0  1     1.050     23
            0  1  1  1     1.050     24
            0  0  2  1     1.050     25
            2  0  0  1     2.050     26
            1  1  0  1     2.050     27
            1  0  1  1     2.050     28
            0  2  0  1     2.050     29
            0  1  1  1     2.050     30
            0  0  2  1     2.050     31
            2  0  0  1     3.700     32
            1  1  0  1     3.700     33
            1  0  1  1     3.700     34
            0  2  0  1     3.700     35
            0  1  1  1     3.700     36
            0  0  2  1     3.700     37
            0  0  0  4     0.850     38
            0  0  0  4     1.350     39
            0  0  0  4     2.150     40
            1  0  0  3     1.360     41
            0  1  0  3     1.360     42
            0  0  1  3     1.360     43

 Total number of charge fitting functions (nprimf)       271
 Total number of Cartesian basis functions (naos)         43
 Total number of Cartesian core functions  (ncos)         19



 BAS: List of all Elementary Cartesian Basis Functions
 =====================================================

 The numbering in the list below (to the right of the function characteristics) is referred
 to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation
 (as contrasted to the SFO representation).

 Notes:
 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and
    an exponential decay factor alpha.
 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on
    all atoms of that type.
 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a
    degree of freedom in the valence set, but only used to ensure orthogonalization of
    the other valence basis functions on the frozen Core Orbitals.


 (power of) X  Y  Z  R     Alpha  on Atom
            ==========     =====     ==========

 Mo                                   1
                                  ---------------------------------------------------------------------------
    Core    0  0  0  0    29.450      1
    Core    0  0  0  1    15.950      2
    Core    0  0  0  2     8.900      3
    Core    0  0  0  3     4.600      4
    Core    1  0  0  0    18.010      5
    Core    0  1  0  0    18.010      6
    Core    0  0  1  0    18.010      7
    Core    1  0  0  1     8.220      8
    Core    0  1  0  1     8.220      9
    Core    0  0  1  1     8.220     10
    Core    1  0  0  2     3.550     11
    Core    0  1  0  2     3.550     12
    Core    0  0  1  2     3.550     13
    Core    2  0  0  0     9.950     14
    Core    1  1  0  0     9.950     15
    Core    1  0  1  0     9.950     16
    Core    0  2  0  0     9.950     17
    Core    0  1  1  0     9.950     18
    Core    0  0  2  0     9.950     19
            2  0  0  1     1.050     20
            1  1  0  1     1.050     21
            1  0  1  1     1.050     22
            0  2  0  1     1.050     23
            0  1  1  1     1.050     24
            0  0  2  1     1.050     25
            2  0  0  1     2.050     26
            1  1  0  1     2.050     27
            1  0  1  1     2.050     28
            0  2  0  1     2.050     29
            0  1  1  1     2.050     30
            0  0  2  1     2.050     31
            2  0  0  1     3.700     32
            1  1  0  1     3.700     33
            1  0  1  1     3.700     34
            0  2  0  1     3.700     35
            0  1  1  1     3.700     36
            0  0  2  1     3.700     37
            0  0  0  4     0.850     38
            0  0  0  4     1.350     39
            0  0  0  4     2.150     40
            1  0  0  3     1.360     41
            0  1  0  3     1.360     42
            0  0  1  3     1.360     43
1
 ***************************************************************************************************



                                              ***********************
                                              *  T E C H N I C A L  *
                                              ***********************
  



 =============================================================
 P A R A L L E L I Z A T I O N  and  V E C T O R I Z A T I O N
 =============================================================
  
 Nr of parallel processes:                                1
 Maximum vector length in NumInt loops:                 128



 ===============
 I O  vs.  C P U  ***  (store numerical data on disk or recalculate)  ***
 ===============
  
 Basis functions:   recalculate when needed
 Fit functions:     recalculate when needed

 IO buffersize (Mb):                                     64.000000



 =====================
 S C F   U P D A T E S
 =====================
  
 Max. nr. of cycles:                               300
 Convergence criterion:                              0.0000000100
   secondary criterion:                              0.0000000100

 Mix parameter (when DIIS does not apply):           0.2000000000
 Special mix parameter for the first cycle:          1.0000000000


 DIIS (Direct Inversion in Iteration Space)
    Replace damping when SCF Error is below:         0.5000000000
    Apply anyway after SCF cycle:
                                                     5
    (Max.) nr. of expansion vectors:                10

    Upperbound on expansion coefficients:            5.0000000000
    (when exceeded, IterationSpace is re-built)
    2nd Upperbound on coefficients:                 25.0000000000
    (when exceeded, simple damping will be used)
 Automatic ElectronSmearing (in case of problematic SCF convergence) disabled



 =================
 P R E C I S I O N  ***  (General: NumInt, NeglectFunctionTails, ...)  ***
 =================
  

 NumInt:           Target precision:                10.0000000000
 -------           Initial precision:               10.0000000000
                   Min. precision (optimization):   10.0000000000

 Neglect Functions:          Basis functions:        0.1000000000E-11
 ------------------          Fit functions:          0.1000000000E-11



 ===========================
 L I N E A R   S C A L I N G
 ===========================
  

 Cut-off radii density fit:                        0.1000000000E-13
 Overlap cut-off criterion AO matrix elements:     0.1000000000E-11
 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13
 Cut-off criterion for Coulomb multipole terms:    0.1000000000E-13
 Progressive Convergence parameter:                 0.000000000    
1
 ***************************************************************************************************



                                            ***************************
                                            *  C O M P U T A T I O N  *
                                            ***************************
  

 Number of elements of the density matrix on this node (used, total):       946       946



 ====================================================
 Numerical Integration : Voronoi Polyhedra (Te Velde)
 ====================================================
  
 General Accuracy Parameter :                         10.00

 Symmetry used in the points section:  ATOM  


 Summary of the Symmetry Unique Points:
 --------------------------------------
    Nr. of used Symmetry Operators                     1

    Points in the Atomic Spheres                      77
    Points in the Atomic Polyhedra                     0
    Points in the Outer Region                         0
    ----------------------------------------------------
    Total                                             77

    Sum of Weights                                114259.875357

 Total nr. of points:         77
 Nr. of blocks:                1
 Block length:                77
 Nr. of dummy points:          0


 Test of Precision of the Numerical Integration Grid
 ===================================================

 Integral of the Total Core Density:                  35.99999999668591
 Relative Error:                                      -9.206E-11



 =====
 S C F
 =====
  

 CYCLE    1
 orbitals (Q,E):
 ---------------
 S :1...3            ( 1.00     5.5581)  ( 0.00     9.5641)  ( 0.00    27.1570)
 P :1...1            ( 0.00    11.2481)
 D :1...3            ( 5.00     8.7883)  ( 0.00    21.4950)  ( 0.00    65.1935)

 CYCLE    2
 d-Pmat  mean:  0.50E+00
 imax=     38: -0.25E+01
 orbitals (Q,E):
 ---------------
 S :1...2            ( 1.00    -0.9493)  ( 0.00    -0.2087)
 P :1...1            ( 0.00    -0.4360)
 D :1...2            ( 5.00    -1.7270)  ( 0.00    -0.2694)

 CYCLE    3
 d-Pmat  mean:  0.25E-01
 imax=     40: -0.19E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 1.00    -0.8143)  ( 0.00    -0.1591)
 P :1...1            ( 0.00    -0.3779)
 D :1...2            ( 5.00    -1.4672)  ( 0.00    -0.1967)

 CYCLE    4
 d-Pmat  mean:  0.77E-01
 imax=     40: -0.81E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 1.00    -0.3699)  ( 0.00     0.0139)
 P :1...1            ( 0.00    -0.1474)
 D :1...2            ( 5.00    -0.6569)  ( 0.00     0.0356)

 CYCLE    5
 d-Pmat  mean:  0.11E+00
 imax=     40: -0.60E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 1.00    -0.1772)  ( 0.00    -0.0149)
 P :1...1            ( 0.00    -0.0238)
 D :1...2            ( 5.00    -0.0784)  ( 0.00     0.1222)

 CYCLE    6
 d-Pmat  mean:  0.76E-01
 imax=     38: -0.53E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 1.00    -0.1630)  ( 0.00     0.0157)
 P :1...1            ( 0.00    -0.0281)
 D :1...2            ( 5.00    -0.1804)  ( 0.00     0.1370)

 CYCLE    7
 d-Pmat  mean:  0.56E-02
 imax=     39:  0.27E-01
 orbitals (Q,E):
 ---------------
 S :1...2            ( 1.00    -0.1418)  ( 0.00     0.0317)
 P :1...1            ( 0.00    -0.0088)
 D :1...2            ( 5.00    -0.1436)  ( 0.00     0.1618)

 CYCLE    8
 d-Pmat  mean:  0.60E-03
 imax=     39: -0.27E-02
 orbitals (Q,E):
 ---------------
 S :1...2            ( 1.00    -0.1399)  ( 0.00     0.0325)
 P :1...1            ( 0.00    -0.0073)
 D :1...2            ( 5.00    -0.1408)  ( 0.00     0.1628)

 CYCLE    9
 d-Pmat  mean:  0.58E-04
 imax=     39: -0.49E-03
 orbitals (Q,E):
 ---------------
 S :1...2            ( 1.00    -0.1399)  ( 0.00     0.0325)
 P :1...1            ( 0.00    -0.0073)
 D :1...2            ( 5.00    -0.1409)  ( 0.00     0.1627)

 CYCLE   10
 d-Pmat  mean:  0.13E-05
 imax=     40: -0.38E-05
 orbitals (Q,E):
 ---------------
 S :1...2            ( 1.00    -0.1399)  ( 0.00     0.0325)
 P :1...1            ( 0.00    -0.0073)
 D :1...2            ( 5.00    -0.1409)  ( 0.00     0.1627)

 CYCLE   11
 d-Pmat  mean:  0.22E-07
 imax=     39: -0.90E-07
 orbitals (Q,E):
 ---------------
 S :1...2            ( 1.00    -0.1399)  ( 0.00     0.0325)
 P :1...1            ( 0.00    -0.0073)
 D :1...2            ( 5.00    -0.1409)  ( 0.00     0.1627)

 CYCLE   12
 d-Pmat  mean:  0.17E-09
 imax=     40:  0.50E-09
 orbitals (Q,E):
 ---------------
 S :1...2            ( 1.00    -0.1399)  ( 0.00     0.0325)
 P :1...1            ( 0.00    -0.0073)
 D :1...2            ( 5.00    -0.1409)  ( 0.00     0.1627)

 SCF CONVERGED

 CYCLE   13
1
 ***************************************************************************************************



                                                *******************
                                                *  R E S U L T S  *
                                                *******************
  
 *** Setting up for NEW gradients in focky
 *** Using FIT density in focky

 Orbital Energies, per Irrep and Spin:
 ======================================
                        Occup              E (au)              E (eV)       Diff (eV) with prev. cycle
                        -----      --------------------        ------       --------------------------
 S
               1        1.000     -0.13988180086084E+00        -3.806              -5.49E-11
               2        0.000      0.32489508930972E-01         0.884
               3        0.000      0.44569511956694E+00        12.128
 P
               1        0.000     -0.72963506865006E-02        -0.199
 D
               1        5.000     -0.14086889904661E+00        -3.833               1.99E-11
               2        0.000      0.16269538331712E+00         4.427
               3        0.000      0.13894850892935E+01        37.810


 Partially Occupied:
               1 S                -0.13988180086084E+00
               1 D                -0.14086889904661E+00
  
 LUMO :        1 P                -0.72963506865006E-02
  


 Orbital Energies, all Irreps
 ========================================

 Irrep        no.  (spin)   Occup              E (au)                E (eV)
 ---------------------------------------------------------------------------
 D             1             5.00       -0.14086889904661E+00        -3.8332
 S             1             1.00       -0.13988180086084E+00        -3.8064
 P             1             0.00       -0.72963506865006E-02        -0.1985
 S             2             0.00        0.32489508930972E-01         0.8841
 D             2             0.00        0.16269538331712E+00         4.4272
 S             3             0.00        0.44569511956694E+00        12.1280
 D             3             0.00        0.13894850892935E+01        37.8098


 Orbital Energies of the Core Orbitals:
 ======================================
 (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order)

 AtomType  Orbital  Atom                   E (au)                        E (eV)
 --------  -------  ----           --------------------        ----------------
 Mo          1S        1          -0.71024727810622E+03              -19326.812
             2S        1          -0.98570675962142E+02               -2682.245
             3S        1          -0.16659854112708E+02                -453.338
             4S        1          -0.22238590106822E+01                 -60.514
             2P        1          -0.90832625537694E+02               -2471.682
             3P        1          -0.13726684523923E+02                -373.522
             4P        1          -0.13893681052803E+01                 -37.807
             3D        1          -0.82331625006029E+01                -224.036



 =======================================
 M U L L I K E N   P O P U L A T I O N S
 =======================================
  
 The survey below gives for each atom:
 a) the total charge (Z minus electrons)
 b) the net spin polarization (nr of electrons spin-A minus spin-B)
 c) for each spin the atomic electron valence density (integrated) per L-value.

 Atom              Charge    Spin density          S         P         D         F
 ----              ------    ------------       ------    ------    ------    ------
 1 Mo              0.0000                       1.0000    0.0000    5.0000    0.0000

 Populations of individual BAS functions
 ----------------------------------------
 1 Mo          -0.0002 -0.0003  0.0015  0.0225  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
                0.0000  0.0000  0.0000  0.0151  0.0227  0.0227  0.0151  0.0227  0.0151  0.0877
                0.1316  0.1316  0.0877  0.1316  0.0877  0.3370  0.5055  0.5055  0.3370  0.5055
                0.3370  0.2268  0.3402  0.3402  0.2268  0.3402  0.2268  0.1088  0.5531  0.3145
                0.0000  0.0000  0.0000

 Gross Charges per Atom (Z minus electrons)
 ==========================================
             0.0000
 Net Total:  0.00000000


 Atom-Atom Population Matrix (off-diagonal elements not doubled)
 ===============================================================

     1 :     6.0000



 =============
 Dipole Moment  ***  (Debye)  ***
 =============
  
 Vector   :         0.00000000      0.00000000      0.00000000
 Magnitude:         0.00000000

 This molecular dipole moment is calculated with analytic integration



 =========================================
 Quadrupole Moment (Buckingham convention)  ***  (a.u.)  ***
 =========================================
  
      quad-xx        quad-xy        quad-xz        quad-yy        quad-yz        quad-zz
      0.00000000     0.00000000     0.00000000     0.00000000     0.00000000     0.00000000

 This molecular quadrupole moment is calculated with analytic integration



 ===============================================================================
 Electrostatic potential at the Nuclei due to valence electrons and other nuclei
 ===============================================================================
  
         Atom                  Potential
         ----                  ---------
     1)   Mo                  3.81065634
 
 
 ========================
 No memory problems found
 ========================
 
 Maximum number of active allocate calls:         373
 
 *******************************************************************************

                             A D F   E X I T
 NORMAL TERMINATION



 =================
 Timing Statistics
 =================
  
 Total Used :                     CPU=        0.25      System=        0.09     Elapsed=        0.41

 Calls  Section                     ( Mean, Percentage )
 ---------------------------------------------------------------------------------------------------
     3  ><      ................      0.00    0.40             0.00    1.15             0.00    0.61
     1  INIT    ................      0.01    2.77             0.00    2.30             0.03    7.33
     1  GEOMET  ................      0.01    3.95             0.02   28.74             0.04   10.52
     1  INPUTA  ................      0.00    0.79             0.00    0.00             0.00    0.44
     1  MAINSY  ................      0.01    5.53             0.00    1.15             0.02    4.74
     1  SYMFIT  ................      0.00    0.00             0.00    0.00             0.00    0.11
     1  CORORT  ................      0.00    0.40             0.00    1.15             0.00    0.34
     1  SYMORB  ................      0.00    0.40             0.00    0.00             0.00    0.35
     1  FITINT  ................      0.00    1.58             0.00    3.45             0.02    5.04
     1  CLSMAT  ................      0.00    0.39             0.00    0.00             0.00    0.31
     1  ORTHON  ................      0.00    0.40             0.00    1.15             0.00    0.46
     1  GENPT   ................      0.01    3.95             0.00    3.45             0.01    3.40
     1  PTBAS   ................      0.00    0.79             0.00    2.30             0.00    0.83
    13  FOCKY   ................      0.01   52.17             0.00   32.18             0.01   41.16
    13  FOCKTR  ................      0.00    1.58             0.00    3.45             0.00    1.45
    13  FOCKNM  ................      0.00    0.00             0.00    0.00             0.00    0.10
    13  SDIIS   ................      0.00    2.37             0.00    1.15             0.00    3.50
    13  EMERGE  ................      0.00   10.67             0.00    3.45             0.00    8.10
     1  COREPS  ................      0.00    1.98             0.01    8.05             0.01    2.85
     1  POPAN   ................      0.00    1.19             0.00    0.00             0.00    0.92
     1  DEBYE   ................      0.00    0.00             0.00    1.15             0.00    0.35
     1  QMPOT   ................      0.00    1.19             0.00    1.15             0.00    0.91
     1  EXIT PROCEDURE .........      0.02    7.51             0.00    4.60             0.03    6.18


 Currently Open Files (EXIT00)
 ====================

 Unit    Access Format  Status   Type       Ident (file)
 -------------------------------------------------------
   3      SEQ    FORM   TRANSP  NORMAL      LOGFILE
                                          ( logfile )


 Buffered I/O statistics
 =======================
 Memory available:                     67108864
 Number of records fitting in memory:     16131
 Input :   1.4% of                         4593  *4k bytes
 Output:   8.0% of                         2206  *4k bytes
 Records from serial files evicted:           0
                    others evicted:           0
 Hash table lookups:      18439 with          0 conflicts (  0.00%)

 ***************************************************************************************************
 (LOGFILE)
 <Feb19-2014> <13:27:00>  ADF 2013.01  RunTime: Feb19-2014 13:27:00  Nodes: 1  Procs: 1
 <Feb19-2014> <13:27:00>  Molybdenum (TZP, 4p frozen)
 <Feb19-2014> <13:27:00>  RunType   : CREATE
 <Feb19-2014> <13:27:00>  Net Charge: 0 (Nuclei minus Electrons)
 <Feb19-2014> <13:27:00>  Symmetry  : ATOM
  Coordinates
    Atom         X           Y           Z   (Angstrom)
    1.Mo        0.000000    0.000000    0.000000
 <Feb19-2014> <13:27:00>  >>>> CORORT
 <Feb19-2014> <13:27:00>  >>>> FITINT
 <Feb19-2014> <13:27:00>  >>>> CLSMAT
 <Feb19-2014> <13:27:00>  >>>> ORTHON
 <Feb19-2014> <13:27:00>  >>>> GENPT
 <Feb19-2014> <13:27:00>  Acc.Num.Int.=  10.000
 <Feb19-2014> <13:27:00>  Block Length=  77
 <Feb19-2014> <13:27:00>  >>>> PTBAS
 <Feb19-2014> <13:27:00>  >>>> CYCLE
 <Feb19-2014> <13:27:00>    1
 <Feb19-2014> <13:27:00>    2  ErrMat   0.52217856  MaxEl  0.16684972
 <Feb19-2014> <13:27:00>    3  ErrMat   1.50806492  MaxEl -0.48542646
 <Feb19-2014> <13:27:00>    4  ErrMat   1.36150386  MaxEl -0.43126946
 <Feb19-2014> <13:27:00>    5  ErrMat   0.81475193  MaxEl -0.23712783
 <Feb19-2014> <13:27:00>    6  ErrMat   0.48673273  MaxEl -0.20815438
 <Feb19-2014> <13:27:00>    7  ErrMat   0.07712478  MaxEl  0.02912992
 <Feb19-2014> <13:27:00>    8  ErrMat   0.00295148  MaxEl -0.00163801
 <Feb19-2014> <13:27:00>    9  ErrMat   0.00051365  MaxEl  0.00016197
 <Feb19-2014> <13:27:00>   10  ErrMat   0.00001778  MaxEl  0.00000689
 <Feb19-2014> <13:27:00>   11  ErrMat   0.00000021  MaxEl  0.00000008
 <Feb19-2014> <13:27:00>   12  ErrMat   0.00000000  MaxEl  0.00000000
 <Feb19-2014> <13:27:00>  SCF converged
 <Feb19-2014> <13:27:00>   13  ErrMat   0.00000000  MaxEl  0.00000000
 <Feb19-2014> <13:27:00>   Solutions with partially occupied orbitals may not be
 <Feb19-2014> <13:27:00>   lowest in energy. You might consider lowering the
 <Feb19-2014> <13:27:00>   symmetry in the input and explicitly specifying integer
 <Feb19-2014> <13:27:00>   occupations. In that case always check that you obtain
 <Feb19-2014> <13:27:00>   an aufbau solution.
 <Feb19-2014> <13:27:00>  >>>> POPAN
 <Feb19-2014> <13:27:00>  >>>> DEBYE
 <Feb19-2014> <13:27:00>  NORMAL TERMINATION
 <Feb19-2014> <13:27:00>  END
(INPUT FILE)
title Mo, triple zeta, large frozen core

charge 0 0
atoms
Mo 0 0 0
end

XC
 GGA Blyp
end

PRINT Smat
EPRINT
  SCF Eigvec
End

Fragments
Mo t21.Mo
End
end input

 *******************************************************************************
 *                                                                             *
 *  -------------------------------------                                      *
 *   Amsterdam Density Functional  (ADF)         2013.01   April 2, 2013       *
 *  -------------------------------------                                      *
 *                                               Build 201309012319            *
 *                                                                             *
 *                                                                             *
 *                              =================                              *
 *                              |               |                              *
 *                              |     A D F     |                              *
 *                              |               |                              *
 *                              =================                              *
 *                                                                             *
 *                                                                             *
 *   Online information and documentation:  http://www.scm.com                 *
 *   E-mail:  support@scm.com   info@scm.com                                   *
 *                                                                             *
 *   Scientific publications using ADF results must be properly referenced     *
 *   See the User Manuals (or the web site) for recommended citations          *
 *   The terms and conditions of the End User License Agreement apply to       *
 *   the use of ADF, http://www.scm.com/Sales/LicAgreement.html                *
 *                                                                             *
 ********************  x86_64_linux_intel / platform_mpi  **********************
 
 ADF 2013.01  RunTime: Feb19-2014 13:27:00  Nodes: 1  Procs: 1

 Mo, triple zeta, large frozen core


 ===========================
 A T T A C H E D   F I L E S
 ===========================
  



 ===============================
 M O D E L   P A R A M E T E R S
 ===============================
  
 DENSITY FUNCTIONAL POTENTIAL (scf)
    LDA:                               Exchange only                           == Not Default ==
    Gradient Corrections:              Becke88 LYP                             == Not Default ==

 SPIN  (restricted / unrestr.)
    Molecule:                          Restricted                               
    Fragments:                         Restricted                               

 OTHER ASPECTS
    Relativistic Corrections:          ---                                      

    Nuclear Charge Density Model:      Point Charge Nuclei                                                                                                                                                                                     
    Core Treatment:                    Frozen Orbital(s)                        

    Hyperfine or Zeeman Interaction:   ---                                      


 Fragment File(s)
 ----------------
 Mo:
         file : t21.Mo
         jobid: ADF 2013.01  RunTime: Feb19-2014 13:27:00  Nodes: 1  Procs: 1
         title: Molybdenum (TZP, 4p frozen)



                                        ************************************
                                        *  R U N   T Y P E : SINGLE POINT  *
                                        ************************************
  



 ===============
 G E O M E T R Y  ***  Single Atom  ***
 ===============
  

 ATOMS
 =====                            X Y Z                    CHARGE
                                (Angstrom)             Nucl     +Core       At.Mass
                       --------------------------    ----------------       -------
    1  Mo              0.0000    0.0000    0.0000     42.00      6.00       97.9054


 FRAGMENTS
 =========                                     Atoms in this Fragment     Cart. coord.s (Angstrom)
                                               -------------------------------------------------------
    1  Mo                                                1  Mo           0.0000    0.0000    0.0000



 =====================================
 S Y M M E T R Y ,   E L E C T R O N S
 =====================================
  
 Symmetry: ATOM

 Irreducible Representations, including subspecies
 -------------------------------------------------
 S
 P:x  P:y  P:z
 D:z2  D:x2-y2  D:xy  D:xz  D:yz
 F:z3  F:z  F:xyz  F:z2x  F:z2y  F:x  F:y


 Configuration of Valence Electrons
 ==================================
 ( determined in the SCF procedure )

 Total:   6

 Net Charge: 0 (Nuclei minus Electrons)

 Aufbau principle for MO occupations will be applied through SCF cycle no.      30
 Thereafter, the program will assign electrons to MOs that are spatially
 similar to the occupied MOs in a "reference" cycle ("KeepOrbitals").
 The reference cycle is always the PREVIOUS cycle: it will evolve with
 the SCF procedure.
1
 ***************************************************************************************************



                                      ****************************************
                                      *  B U I L D : (Fragments, Functions)  *
                                      ****************************************
  



 =======
 S F O s  ***  (Symmetrized Fragment Orbitals)  ***
 =======
  
 SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the
 irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by
 an irrep of the molecule and by a few (or only one) generating FOs.
 The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in
 this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory.

 The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen)
 Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis.

 The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis
 functions that participate in the description of the SFOs depend on the irrep. The indices of the
 involved functions are printed below for each irrep.
 (The complete list of primitive basis functions is printed in another section)

 Total nr. of (C)SFOs (summation over all irreps) :    21

 NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized.



                                       === S ===
 Nr. of SFOs :    3
 Cartesian basis functions that participate in this irrep (total number =     7) :
      1     2     3     4    38    39    40

    SFO  (index         Fragment          Generating    Expansion in Fragment Orbitals
  indx  incl.CFs)   Occup   Orb.Energy   FragmentType  Coeff.   Orbital     on Fragment
 --------------------------------------------------------------------------------------
     1       5      1.000      -0.140 au  Mo            1.00      1 S               1
                        (      -3.806 eV)
     2       6       --         0.032 au  Mo            1.00      2 S               1
                        (       0.884 eV)
     3       7       --         0.446 au  Mo            1.00      3 S               1
                        (      12.128 eV)



                                       === P:x ===
 Nr. of SFOs :    1
 Cartesian basis functions that participate in this irrep (total number =     4) :
      5     8    11    41

    SFO  (index         Fragment          Generating    Expansion in Fragment Orbitals
  indx  incl.CFs)   Occup   Orb.Energy   FragmentType  Coeff.   Orbital     on Fragment
 --------------------------------------------------------------------------------------
     1       4       --        -0.007 au  Mo            1.00      1 P:x             1
                        (      -0.199 eV)



                                       === P:y ===
 Nr. of SFOs :    1
 Cartesian basis functions that participate in this irrep (total number =     4) :
      6     9    12    42

    SFO  (index         Fragment          Generating    Expansion in Fragment Orbitals
  indx  incl.CFs)   Occup   Orb.Energy   FragmentType  Coeff.   Orbital     on Fragment
 --------------------------------------------------------------------------------------
     1       4       --        -0.007 au  Mo            1.00      1 P:y             1
                        (      -0.199 eV)



                                       === P:z ===
 Nr. of SFOs :    1
 Cartesian basis functions that participate in this irrep (total number =     4) :
      7    10    13    43

    SFO  (index         Fragment          Generating    Expansion in Fragment Orbitals
  indx  incl.CFs)   Occup   Orb.Energy   FragmentType  Coeff.   Orbital     on Fragment
 --------------------------------------------------------------------------------------
     1       4       --        -0.007 au  Mo            1.00      1 P:z             1
                        (      -0.199 eV)



                                       === D:z2 ===
 Nr. of SFOs :    3
 Cartesian basis functions that participate in this irrep (total number =    12) :
     14    17    19    20    23    25    26    29    31    32
     35    37

    SFO  (index         Fragment          Generating    Expansion in Fragment Orbitals
  indx  incl.CFs)   Occup   Orb.Energy   FragmentType  Coeff.   Orbital     on Fragment
 --------------------------------------------------------------------------------------
     1       4      1.000      -0.141 au  Mo            1.00      1 D:z2            1
                        (      -3.833 eV)
     2       5       --         0.163 au  Mo            1.00      2 D:z2            1
                        (       4.427 eV)
     3       6       --         1.389 au  Mo            1.00      3 D:z2            1
                        (      37.810 eV)



                                       === D:x2-y2 ===
 Nr. of SFOs :    3
 Cartesian basis functions that participate in this irrep (total number =     8) :
     14    17    20    23    26    29    32    35

    SFO  (index         Fragment          Generating    Expansion in Fragment Orbitals
  indx  incl.CFs)   Occup   Orb.Energy   FragmentType  Coeff.   Orbital     on Fragment
 --------------------------------------------------------------------------------------
     1       3      1.000      -0.141 au  Mo            1.00      1 D:x2-y2         1
                        (      -3.833 eV)
     2       4       --         0.163 au  Mo            1.00      2 D:x2-y2         1
                        (       4.427 eV)
     3       5       --         1.389 au  Mo            1.00      3 D:x2-y2         1
                        (      37.810 eV)



                                       === D:xy ===
 Nr. of SFOs :    3
 Cartesian basis functions that participate in this irrep (total number =     4) :
     15    21    27    33

    SFO  (index         Fragment          Generating    Expansion in Fragment Orbitals
  indx  incl.CFs)   Occup   Orb.Energy   FragmentType  Coeff.   Orbital     on Fragment
 --------------------------------------------------------------------------------------
     1       2      1.000      -0.141 au  Mo            1.00      1 D:xy            1
                        (      -3.833 eV)
     2       3       --         0.163 au  Mo            1.00      2 D:xy            1
                        (       4.427 eV)
     3       4       --         1.389 au  Mo            1.00      3 D:xy            1
                        (      37.810 eV)



                                       === D:xz ===
 Nr. of SFOs :    3
 Cartesian basis functions that participate in this irrep (total number =     4) :
     16    22    28    34

    SFO  (index         Fragment          Generating    Expansion in Fragment Orbitals
  indx  incl.CFs)   Occup   Orb.Energy   FragmentType  Coeff.   Orbital     on Fragment
 --------------------------------------------------------------------------------------
     1       2      1.000      -0.141 au  Mo            1.00      1 D:xz            1
                        (      -3.833 eV)
     2       3       --         0.163 au  Mo            1.00      2 D:xz            1
                        (       4.427 eV)
     3       4       --         1.389 au  Mo            1.00      3 D:xz            1
                        (      37.810 eV)



                                       === D:yz ===
 Nr. of SFOs :    3
 Cartesian basis functions that participate in this irrep (total number =     4) :
     18    24    30    36

    SFO  (index         Fragment          Generating    Expansion in Fragment Orbitals
  indx  incl.CFs)   Occup   Orb.Energy   FragmentType  Coeff.   Orbital     on Fragment
 --------------------------------------------------------------------------------------
     1       2      1.000      -0.141 au  Mo            1.00      1 D:yz            1
                        (      -3.833 eV)
     2       3       --         0.163 au  Mo            1.00      2 D:yz            1
                        (       4.427 eV)
     3       4       --         1.389 au  Mo            1.00      3 D:yz            1
                        (      37.810 eV)



 ================================
 (Slater-type)  F U N C T I O N S  ***  (Basis and Fit)  ***
 ================================
  

 Atom Type    1  (Mo)
 ==============

 Valence Basis Sets:  15
 -----------------------
   1 S   29.450000
   2 S   15.950000
   3 S    8.900000
   4 S    4.600000
   2 P   18.010000
   3 P    8.220000
   4 P    3.550000
   3 D    9.950000
   4 D    1.050000
   4 D    2.050000
   4 D    3.700000
   5 S    0.850000
   5 S    1.350000
   5 S    2.150000
   5 P    1.360000

 Frozen Core Shells
 ------------------
    S:  4
    P:  3
    D:  1

 Charge Fitting Sets (for the computation of the Coulomb Potential):  52
 -----------------------------------------------------------------------
   1 S   58.900000
   2 S   57.710000
   3 S   51.780000
   4 S   45.140000
   5 S   38.920000
   5 S   27.820000
   6 S   23.900000
   6 S   17.550000
   7 S   15.060000
   7 S   11.300000
   7 S    8.480000
   8 S    7.290000
   8 S    5.560000
   8 S    4.250000
   9 S    3.660000
   9 S    2.830000
   9 S    2.190000
   9 S    1.700000
   2 P   47.460000
   3 P   35.510000
   4 P   26.480000
   5 P   19.870000
   6 P   15.030000
   7 P   11.480000
   7 P    7.690000
   8 P    5.920000
   8 P    4.060000
   9 P    3.150000
   9 P    2.210000
   3 D   40.200000
   4 D   30.350000
   5 D   23.020000
   6 D   17.590000
   7 D   13.550000
   7 D    9.160000
   8 D    7.110000
   8 D    4.920000
   9 D    3.850000
   9 D    2.720000
   4 F   28.760000
   5 F   19.180000
   6 F   13.030000
   7 F    9.010000
   7 F    5.480000
   8 F    3.840000
   8 F    2.410000
   5 G   21.500000
   5 G   12.130000
   6 G    8.320000
   6 G    4.920000
   7 G    3.430000
   7 G    2.100000


 BAS: List of all Elementary Cartesian Basis Functions
 =====================================================

 The numbering in the list below (to the right of the function characteristics) is referred
 to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation
 (as contrasted to the SFO representation).

 Notes:
 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and
    an exponential decay factor alpha.
 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on
    all atoms of that type.
 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a
    degree of freedom in the valence set, but only used to ensure orthogonalization of
    the other valence basis functions on the frozen Core Orbitals.


 (power of) X  Y  Z  R     Alpha  on Atom
            ==========     =====     ==========

 Mo                                   1
                                  ---------------------------------------------------------------------------
    Core    0  0  0  0    29.450      1
    Core    0  0  0  1    15.950      2
    Core    0  0  0  2     8.900      3
    Core    0  0  0  3     4.600      4
    Core    1  0  0  0    18.010      5
    Core    0  1  0  0    18.010      6
    Core    0  0  1  0    18.010      7
    Core    1  0  0  1     8.220      8
    Core    0  1  0  1     8.220      9
    Core    0  0  1  1     8.220     10
    Core    1  0  0  2     3.550     11
    Core    0  1  0  2     3.550     12
    Core    0  0  1  2     3.550     13
    Core    2  0  0  0     9.950     14
    Core    1  1  0  0     9.950     15
    Core    1  0  1  0     9.950     16
    Core    0  2  0  0     9.950     17
    Core    0  1  1  0     9.950     18
    Core    0  0  2  0     9.950     19
            2  0  0  1     1.050     20
            1  1  0  1     1.050     21
            1  0  1  1     1.050     22
            0  2  0  1     1.050     23
            0  1  1  1     1.050     24
            0  0  2  1     1.050     25
            2  0  0  1     2.050     26
            1  1  0  1     2.050     27
            1  0  1  1     2.050     28
            0  2  0  1     2.050     29
            0  1  1  1     2.050     30
            0  0  2  1     2.050     31
            2  0  0  1     3.700     32
            1  1  0  1     3.700     33
            1  0  1  1     3.700     34
            0  2  0  1     3.700     35
            0  1  1  1     3.700     36
            0  0  2  1     3.700     37
            0  0  0  4     0.850     38
            0  0  0  4     1.350     39
            0  0  0  4     2.150     40
            1  0  0  3     1.360     41
            0  1  0  3     1.360     42
            0  0  1  3     1.360     43

 Total number of charge fitting functions (nprimf)       271
 Total number of Cartesian basis functions (naos)         43
 Total number of Cartesian core functions  (ncos)         19

1
 ***************************************************************************************************



                                              ***********************
                                              *  T E C H N I C A L  *
                                              ***********************
  



 =============================================================
 P A R A L L E L I Z A T I O N  and  V E C T O R I Z A T I O N
 =============================================================
  
 Nr of parallel processes:                                1
 Maximum vector length in NumInt loops:                 128



 ===============
 I O  vs.  C P U  ***  (store numerical data on disk or recalculate)  ***
 ===============
  
 Basis functions:   recalculate when needed
 Fit functions:     recalculate when needed

 IO buffersize (Mb):                                     64.000000



 =====================
 S C F   U P D A T E S
 =====================
  
 Max. nr. of cycles:                               300
 Convergence criterion:                              0.0000010000
   secondary criterion:                              0.0010000000

 Mix parameter (when DIIS does not apply):           0.2000000000


 DIIS (Direct Inversion in Iteration Space)
    Replace damping when SCF Error is below:         0.5000000000
    Apply anyway after SCF cycle:
                                                     5
    (Max.) nr. of expansion vectors:                10

    Upperbound on expansion coefficients:            5.0000000000
    (when exceeded, IterationSpace is re-built)
    2nd Upperbound on coefficients:                 25.0000000000
    (when exceeded, simple damping will be used)
 Automatic ElectronSmearing (in case of problematic SCF convergence) disabled



 =================
 P R E C I S I O N  ***  (General: NumInt, NeglectFunctionTails, ...)  ***
 =================
  

 NumInt:           Target precision:                 4.0000000000
 -------           Initial precision:                4.0000000000
                   Min. precision (optimization):    4.0000000000

 Neglect Functions:          Basis functions:        0.1000000000E-05
 ------------------          Fit functions:          0.1000000000E-05



 ===========================
 L I N E A R   S C A L I N G
 ===========================
  

 Cut-off radii density fit:                        0.1000000000E-07
 Overlap cut-off criterion AO matrix elements:     0.1000000000E-05
 Cut-offs for Coulomb potential and fitted density:0.1000000000E-07
 Cut-off criterion for Coulomb multipole terms:    0.1000000000E-07
 Progressive Convergence parameter:                 0.000000000    
1
 ***************************************************************************************************



                                            ***************************
                                            *  C O M P U T A T I O N  *
                                            ***************************
  

 Number of elements of the density matrix on this node (used, total):       946       946


 ======  smat

 column           1                     2                     3                     4
 row
    1    1.00000000000000E+00
    2    5.29610845475686E-01  1.00000000000000E+00
    3    8.20060898121241E-02  5.30148740883402E-01  1.00000000000000E+00
    4    2.66330837179056E-03  5.90616752168728E-02  4.38378362105878E-01  1.00000000000000E+00
    5    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
    6    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
    7    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
    8    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
    9    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   10    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   11    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   12    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   13    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   14    7.88989718028559E-02  4.55446128802532E-01  7.37292882049497E-01  2.65151945412608E-01
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   17    7.88989718028559E-02  4.55446128802532E-01  7.37292882049497E-01  2.65151945412608E-01
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   19    7.88989718028559E-02  4.55446128802532E-01  7.37292882049497E-01  2.65151945412608E-01
   20    4.98460175836183E-06  2.15353257590124E-04  4.86676036372056E-03  7.77964476126124E-02
   21    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
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   23    4.98460175836183E-06  2.15353257590124E-04  4.86676036372056E-03  7.77964476126124E-02
   24    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   25    4.98460175836183E-06  2.15353257590124E-04  4.86676036372056E-03  7.77964476126124E-02
   26    8.33886050000997E-05  2.93039988399173E-03  4.59253192375811E-02  3.64369081636156E-01
   27    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
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   29    8.33886050000997E-05  2.93039988399173E-03  4.59253192375811E-02  3.64369081636156E-01
   30    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   31    8.33886050000997E-05  2.93039988399173E-03  4.59253192375811E-02  3.64369081636156E-01
   32    8.75153468704558E-04  2.26105915513678E-02  2.13017929888735E-01  7.06722434409307E-01
   33    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   34    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   35    8.75153468704558E-04  2.26105915513678E-02  2.13017929888735E-01  7.06722434409307E-01
   36    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   37    8.75153468704558E-04  2.26105915513678E-02  2.13017929888735E-01  7.06722434409307E-01
   38    9.53848920215975E-08  9.05555182876587E-06  4.36385481433928E-04  1.65070901305411E-02
   39    1.08331463859469E-06  9.12120012723840E-05  3.54346935508113E-03  8.73972008605864E-02
   40    1.17051194957536E-05  8.21425183643965E-04  2.32947884272085E-02  3.20040732067289E-01
   41    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   42    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   43    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00

 column           5                     6                     7                     8
 row
    5    1.00000000000000E+00
    6    0.00000000000000E+00  1.00000000000000E+00
    7    0.00000000000000E+00  0.00000000000000E+00  1.00000000000000E+00
    8    3.93219684913241E-01  0.00000000000000E+00  0.00000000000000E+00  1.00000000000000E+00
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   10    0.00000000000000E+00  0.00000000000000E+00  3.93219684913241E-01  0.00000000000000E+00
   11    1.78216191577629E-02  0.00000000000000E+00  0.00000000000000E+00  3.09821276685653E-01
   12    0.00000000000000E+00  1.78216191577629E-02  0.00000000000000E+00  0.00000000000000E+00
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   14    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
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   18    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   19    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   20    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   21    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   22    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   23    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   24    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   25    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   26    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   27    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   28    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   29    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   30    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   31    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   32    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   33    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   34    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   35    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   36    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   37    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   38    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   39    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   40    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   41    5.21068328561098E-05  0.00000000000000E+00  0.00000000000000E+00  5.13414932087681E-03
   42    0.00000000000000E+00  5.21068328561098E-05  0.00000000000000E+00  0.00000000000000E+00
   43    0.00000000000000E+00  0.00000000000000E+00  5.21068328561098E-05  0.00000000000000E+00

 column           9                    10                    11                    12
 row
    9    1.00000000000000E+00
   10    0.00000000000000E+00  1.00000000000000E+00
   11    0.00000000000000E+00  0.00000000000000E+00  1.00000000000000E+00
   12    3.09821276685653E-01  0.00000000000000E+00  0.00000000000000E+00  1.00000000000000E+00
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   18    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   19    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   20    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   21    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   22    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   23    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   24    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   25    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   26    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   27    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   28    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   29    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   30    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   31    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   32    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   33    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
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   35    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   36    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   37    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   38    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   39    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   40    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   41    0.00000000000000E+00  0.00000000000000E+00  1.93685841547647E-01  0.00000000000000E+00
   42    5.13414932087681E-03  0.00000000000000E+00  0.00000000000000E+00  1.93685841547647E-01
   43    0.00000000000000E+00  5.13414932087681E-03  0.00000000000000E+00  0.00000000000000E+00

 column          13                    14                    15                    16
 row
   13    1.00000000000000E+00
   14    0.00000000000000E+00  1.00000000000000E+00
   15    0.00000000000000E+00  0.00000000000000E+00  1.00000000000000E+00
   16    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  1.00000000000000E+00
   17    0.00000000000000E+00  3.33333333333333E-01  0.00000000000000E+00  0.00000000000000E+00
   18    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   19    0.00000000000000E+00  3.33333333333333E-01  0.00000000000000E+00  0.00000000000000E+00
   20    0.00000000000000E+00  4.32349677122578E-03  0.00000000000000E+00  0.00000000000000E+00
   21    0.00000000000000E+00  0.00000000000000E+00  4.32349677122578E-03  0.00000000000000E+00
   22    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  4.32349677122578E-03
   23    0.00000000000000E+00  1.44116559040859E-03  0.00000000000000E+00  0.00000000000000E+00
   24    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   25    0.00000000000000E+00  1.44116559040859E-03  0.00000000000000E+00  0.00000000000000E+00
   26    0.00000000000000E+00  4.37589790475639E-02  0.00000000000000E+00  0.00000000000000E+00
   27    0.00000000000000E+00  0.00000000000000E+00  4.37589790475640E-02  0.00000000000000E+00
   28    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  4.37589790475640E-02
   29    0.00000000000000E+00  1.45863263491880E-02  0.00000000000000E+00  0.00000000000000E+00
   30    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   31    0.00000000000000E+00  1.45863263491880E-02  0.00000000000000E+00  0.00000000000000E+00
   32    0.00000000000000E+00  2.22572406607826E-01  0.00000000000000E+00  0.00000000000000E+00
   33    0.00000000000000E+00  0.00000000000000E+00  2.22572406607826E-01  0.00000000000000E+00
   34    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  2.22572406607826E-01
   35    0.00000000000000E+00  7.41908022026085E-02  0.00000000000000E+00  0.00000000000000E+00
   36    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   37    0.00000000000000E+00  7.41908022026085E-02  0.00000000000000E+00  0.00000000000000E+00
   38    0.00000000000000E+00  1.91415693801873E-04  0.00000000000000E+00  0.00000000000000E+00
   39    0.00000000000000E+00  1.62224702051812E-03  0.00000000000000E+00  0.00000000000000E+00
   40    0.00000000000000E+00  1.13326231325912E-02  0.00000000000000E+00  0.00000000000000E+00
   41    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   42    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   43    1.93685841547647E-01  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00

 column          17                    18                    19                    20
 row
   17    1.00000000000000E+00
   18    0.00000000000000E+00  1.00000000000000E+00
   19    3.33333333333333E-01  0.00000000000000E+00  1.00000000000000E+00
   20    1.44116559040859E-03  0.00000000000000E+00  1.44116559040859E-03  1.00000000000000E+00
   21    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   22    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   23    4.32349677122578E-03  0.00000000000000E+00  1.44116559040859E-03  3.33333333333333E-01
   24    0.00000000000000E+00  4.32349677122578E-03  0.00000000000000E+00  0.00000000000000E+00
   25    1.44116559040859E-03  0.00000000000000E+00  4.32349677122578E-03  3.33333333333333E-01
   26    1.45863263491880E-02  0.00000000000000E+00  1.45863263491880E-02  6.09900426465527E-01
   27    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   28    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   29    4.37589790475639E-02  0.00000000000000E+00  1.45863263491880E-02  2.03300142155176E-01
   30    0.00000000000000E+00  4.37589790475640E-02  0.00000000000000E+00  0.00000000000000E+00
   31    1.45863263491880E-02  0.00000000000000E+00  4.37589790475639E-02  2.03300142155176E-01
   32    7.41908022026085E-02  0.00000000000000E+00  7.41908022026085E-02  1.86761381784122E-01
   33    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   34    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   35    2.22572406607826E-01  0.00000000000000E+00  7.41908022026085E-02  6.22537939280405E-02
   36    0.00000000000000E+00  2.22572406607826E-01  0.00000000000000E+00  0.00000000000000E+00
   37    7.41908022026085E-02  0.00000000000000E+00  2.22572406607826E-01  6.22537939280405E-02
   38    1.91415693801873E-04  0.00000000000000E+00  1.91415693801873E-04  6.01734464483316E-01
   39    1.62224702051812E-03  0.00000000000000E+00  1.62224702051812E-03  7.41071504544801E-01
   40    1.13326231325912E-02  0.00000000000000E+00  1.13326231325912E-02  5.39570939243900E-01
   41    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   42    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   43    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00

 column          21                    22                    23                    24
 row
   21    1.00000000000000E+00
   22    0.00000000000000E+00  1.00000000000000E+00
   23    0.00000000000000E+00  0.00000000000000E+00  1.00000000000000E+00
   24    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  1.00000000000000E+00
   25    0.00000000000000E+00  0.00000000000000E+00  3.33333333333333E-01  0.00000000000000E+00
   26    0.00000000000000E+00  0.00000000000000E+00  2.03300142155176E-01  0.00000000000000E+00
   27    6.09900426465527E-01  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   28    0.00000000000000E+00  6.09900426465527E-01  0.00000000000000E+00  0.00000000000000E+00
   29    0.00000000000000E+00  0.00000000000000E+00  6.09900426465527E-01  0.00000000000000E+00
   30    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  6.09900426465527E-01
   31    0.00000000000000E+00  0.00000000000000E+00  2.03300142155176E-01  0.00000000000000E+00
   32    0.00000000000000E+00  0.00000000000000E+00  6.22537939280405E-02  0.00000000000000E+00
   33    1.86761381784122E-01  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   34    0.00000000000000E+00  1.86761381784122E-01  0.00000000000000E+00  0.00000000000000E+00
   35    0.00000000000000E+00  0.00000000000000E+00  1.86761381784122E-01  0.00000000000000E+00
   36    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  1.86761381784122E-01
   37    0.00000000000000E+00  0.00000000000000E+00  6.22537939280405E-02  0.00000000000000E+00
   38    0.00000000000000E+00  0.00000000000000E+00  6.01734464483316E-01  0.00000000000000E+00
   39    0.00000000000000E+00  0.00000000000000E+00  7.41071504544801E-01  0.00000000000000E+00
   40    0.00000000000000E+00  0.00000000000000E+00  5.39570939243900E-01  0.00000000000000E+00
   41    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   42    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   43    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00

 column          25                    26                    27                    28
 row
   25    1.00000000000000E+00
   26    2.03300142155176E-01  1.00000000000000E+00
   27    0.00000000000000E+00  0.00000000000000E+00  1.00000000000000E+00
   28    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  1.00000000000000E+00
   29    2.03300142155176E-01  3.33333333333333E-01  0.00000000000000E+00  0.00000000000000E+00
   30    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   31    6.09900426465527E-01  3.33333333333333E-01  0.00000000000000E+00  0.00000000000000E+00
   32    6.22537939280405E-02  6.79296679687049E-01  0.00000000000000E+00  0.00000000000000E+00
   33    0.00000000000000E+00  0.00000000000000E+00  6.79296679687049E-01  0.00000000000000E+00
   34    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  6.79296679687049E-01
   35    6.22537939280405E-02  2.26432226562350E-01  0.00000000000000E+00  0.00000000000000E+00
   36    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   37    1.86761381784122E-01  2.26432226562350E-01  0.00000000000000E+00  0.00000000000000E+00
   38    6.01734464483316E-01  1.78033383652394E-01  0.00000000000000E+00  0.00000000000000E+00
   39    7.41071504544801E-01  4.62087148187681E-01  0.00000000000000E+00  0.00000000000000E+00
   40    5.39570939243900E-01  7.22097695706991E-01  0.00000000000000E+00  0.00000000000000E+00
   41    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   42    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   43    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00

 column          29                    30                    31                    32
 row
   29    1.00000000000000E+00
   30    0.00000000000000E+00  1.00000000000000E+00
   31    3.33333333333333E-01  0.00000000000000E+00  1.00000000000000E+00
   32    2.26432226562350E-01  0.00000000000000E+00  2.26432226562350E-01  1.00000000000000E+00
   33    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   34    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   35    6.79296679687049E-01  0.00000000000000E+00  2.26432226562350E-01  3.33333333333333E-01
   36    0.00000000000000E+00  6.79296679687049E-01  0.00000000000000E+00  0.00000000000000E+00
   37    2.26432226562350E-01  0.00000000000000E+00  6.79296679687049E-01  3.33333333333333E-01
   38    1.78033383652394E-01  0.00000000000000E+00  1.78033383652394E-01  2.80790779157731E-02
   39    4.62087148187681E-01  0.00000000000000E+00  4.62087148187681E-01  1.26070844682977E-01
   40    7.22097695706991E-01  0.00000000000000E+00  7.22097695706991E-01  3.74580862941807E-01
   41    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   42    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   43    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00

 column          33                    34                    35                    36
 row
   33    1.00000000000000E+00
   34    0.00000000000000E+00  1.00000000000000E+00
   35    0.00000000000000E+00  0.00000000000000E+00  1.00000000000000E+00
   36    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  1.00000000000000E+00
   37    0.00000000000000E+00  0.00000000000000E+00  3.33333333333333E-01  0.00000000000000E+00
   38    0.00000000000000E+00  0.00000000000000E+00  2.80790779157731E-02  0.00000000000000E+00
   39    0.00000000000000E+00  0.00000000000000E+00  1.26070844682977E-01  0.00000000000000E+00
   40    0.00000000000000E+00  0.00000000000000E+00  3.74580862941807E-01  0.00000000000000E+00
   41    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   42    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   43    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00

 column          37                    38                    39                    40
 row
   37    1.00000000000000E+00
   38    2.80790779157731E-02  1.00000000000000E+00
   39    1.26070844682977E-01  7.46999448894113E-01  1.00000000000000E+00
   40    3.74580862941807E-01  3.18575058370549E-01  7.44438320590834E-01  1.00000000000000E+00
   41    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   42    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
   43    0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00

 column          41                    42                    43
 row
   41    1.00000000000000E+00
   42    0.00000000000000E+00  1.00000000000000E+00
   43    0.00000000000000E+00  0.00000000000000E+00  1.00000000000000E+00



 ====================================================
 Numerical Integration : Voronoi Polyhedra (Te Velde)
 ====================================================
  
 General Accuracy Parameter :                          4.00

 Symmetry used in the points section:  ATOM  


 Summary of the Symmetry Unique Points:
 --------------------------------------
    Nr. of used Symmetry Operators                     1

    Points in the Atomic Spheres                      45
    Points in the Atomic Polyhedra                     0
    Points in the Outer Region                         0
    ----------------------------------------------------
    Total                                             45

    Sum of Weights                                 46617.591757

 Total nr. of points:         45
 Nr. of blocks:                1
 Block length:                45
 Nr. of dummy points:          0


 Test of Precision of the Numerical Integration Grid
 ===================================================

 Integral of the Total Core Density:                  36.00000312332229
 Relative Error:                                       8.676E-08



 =====
 S C F
 =====
  

 CYCLE    1
 Orbital Data from active fragment used
 orbitals (Q,E):
 ---------------
 S :1...3            ( 0.00    -0.1398)  ( 0.00     0.0325)  ( 0.00     0.4458)
 P :1...1            ( 0.00    -0.0073)
 D :1...3            ( 6.00    -0.1408)  ( 0.00     0.1627)  ( 0.00     1.3899)

 CYCLE    2
 d-Pmat  mean:  0.63E-01
 imax=     39:  0.67E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1276)  ( 0.00     0.0374)
 P :1...1            ( 0.00     0.0019)
 D :1...2            ( 4.00    -0.1086)  ( 0.00     0.1745)

 CYCLE    3
 d-Pmat  mean:  0.64E-01
 imax=     39: -0.67E+00
 orbitals (Q,E):
 ---------------
 S :1...1            ( 0.00    -0.1412)
 P :1...1            ( 0.00    -0.0078)
 D :1...2            ( 6.00    -0.1460)  ( 0.00     0.1621)

 CYCLE    4
 d-Pmat  mean:  0.67E-01
 imax=     39:  0.65E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1181)  ( 0.00     0.0414)
 P :1...1            ( 0.00     0.0097)
 D :1...2            ( 4.00    -0.0886)  ( 0.00     0.1832)

 CYCLE    5
 d-Pmat  mean:  0.72E-01
 imax=     39: -0.65E+00
 orbitals (Q,E):
 ---------------
 S :1...1            ( 0.00    -0.1454)
 P :1...1            ( 0.00    -0.0100)
 D :1...2            ( 6.00    -0.1641)  ( 0.00     0.1580)

 CYCLE    6
 d-Pmat  mean:  0.78E-01
 imax=     39:  0.64E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1091)  ( 0.00     0.0450)
 P :1...1            ( 0.00     0.0166)
 D :1...2            ( 4.00    -0.0627)  ( 0.00     0.1936)

 CYCLE    7
 d-Pmat  mean:  0.30E-01
 imax=     38:  0.99E-01
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.0858)  ( 0.00     0.0569)
 P :1...1            ( 0.00     0.0368)
 D :1...2            ( 4.00    -0.0028)  ( 0.00     0.2258)

 CYCLE    8
 d-Pmat  mean:  0.11E+00
 imax=     39: -0.58E+00
 orbitals (Q,E):
 ---------------
 S :1...1            ( 0.00    -0.1816)
 P :1...1            ( 0.00    -0.0354)
 D :1...2            ( 6.00    -0.2491)  ( 0.00     0.1312)

 CYCLE    9
 d-Pmat  mean:  0.91E-01
 imax=     39:  0.64E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1092)  ( 0.00     0.0446)
 P :1...1            ( 0.00     0.0164)
 D :1...2            ( 4.00    -0.0613)  ( 0.00     0.1935)

 CYCLE   10
 d-Pmat  mean:  0.22E-01
 imax=     40:  0.95E-01
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1362)  ( 0.00     0.0335)
 P :1...1            ( 0.00    -0.0046)
 D :1...2            ( 4.00    -0.1327)  ( 0.00     0.1652)

 CYCLE   11
 d-Pmat  mean:  0.72E-01
 imax=     39: -0.66E+00
 orbitals (Q,E):
 ---------------
 S :1...1            ( 0.00    -0.1652)
 P :1...1            ( 0.00    -0.0240)
 D :1...2            ( 6.00    -0.2129)  ( 0.00     0.1424)

 CYCLE   12
 d-Pmat  mean:  0.12E-02
 imax=     35: -0.49E-02
 orbitals (Q,E):
 ---------------
 S :1...1            ( 0.00    -0.1626)
 P :1...1            ( 0.00    -0.0224)
 D :1...2            ( 6.00    -0.2049)  ( 0.00     0.1445)

 CYCLE   13
 d-Pmat  mean:  0.92E-02
 imax=     35:  0.37E-01
 orbitals (Q,E):
 ---------------
 S :1...1            ( 0.00    -0.1958)
 P :1...1            ( 0.00    -0.0438)
 D :1...2            ( 6.00    -0.2875)  ( 0.00     0.1225)

 CYCLE   14
 d-Pmat  mean:  0.12E-01
 imax=     35: -0.51E-01
 orbitals (Q,E):
 ---------------
 S :1...1            ( 0.00    -0.1589)
 P :1...1            ( 0.00    -0.0200)
 D :1...2            ( 6.00    -0.1903)  ( 0.00     0.1489)

 CYCLE   15
 d-Pmat  mean:  0.88E-01
 imax=     39:  0.61E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.0978)  ( 0.00     0.0502)
 P :1...1            ( 0.00     0.0266)
 D :1...2            ( 4.00    -0.0387)  ( 0.00     0.2056)

 CYCLE   16
 d-Pmat  mean:  0.25E-01
 imax=     38: -0.91E-01
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1265)  ( 0.00     0.0380)
 P :1...1            ( 0.00     0.0031)
 D :1...2            ( 4.00    -0.1096)  ( 0.00     0.1748)

 CYCLE   17
 d-Pmat  mean:  0.78E-01
 imax=     39: -0.66E+00
 orbitals (Q,E):
 ---------------
 S :1...1            ( 0.00    -0.1720)
 P :1...1            ( 0.00    -0.0281)
 D :1...2            ( 6.00    -0.2310)  ( 0.00     0.1383)

 CYCLE   18
 d-Pmat  mean:  0.96E-02
 imax=     37: -0.30E-01
 orbitals (Q,E):
 ---------------
 S :1...1            ( 0.00    -0.1465)
 P :1...1            ( 0.00    -0.0104)
 D :1...2            ( 6.00    -0.1672)  ( 0.00     0.1581)

 CYCLE   19
 d-Pmat  mean:  0.44E-02
 imax=     25:  0.11E-01
 orbitals (Q,E):
 ---------------
 S :1...1            ( 0.00    -0.1429)
 P :1...1            ( 0.00    -0.0095)
 D :1...2            ( 6.00    -0.1506)  ( 0.00     0.1590)

 CYCLE   20
 d-Pmat  mean:  0.70E-01
 imax=     39:  0.66E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1166)  ( 0.00     0.0419)
 P :1...1            ( 0.00     0.0107)
 D :1...2            ( 4.00    -0.0830)  ( 0.00     0.1851)

 CYCLE   21
 d-Pmat  mean:  0.89E-05
 imax=     40: -0.34E-04
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1166)  ( 0.00     0.0420)
 P :1...1            ( 0.00     0.0107)
 D :1...2            ( 4.00    -0.0829)  ( 0.00     0.1851)

 CYCLE   22
 d-Pmat  mean:  0.68E-01
 imax=     39: -0.66E+00
 orbitals (Q,E):
 ---------------
 S :1...1            ( 0.00    -0.1394)
 P :1...1            ( 0.00    -0.0066)
 D :1...2            ( 6.00    -0.1429)  ( 0.00     0.1627)

 CYCLE   23
 d-Pmat  mean:  0.11E-02
 imax=     29:  0.39E-02
 orbitals (Q,E):
 ---------------
 S :1...1            ( 0.00    -0.1415)
 P :1...1            ( 0.00    -0.0083)
 D :1...2            ( 6.00    -0.1450)  ( 0.00     0.1621)

 CYCLE   24
 d-Pmat  mean:  0.63E-01
 imax=     39:  0.66E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1260)  ( 0.00     0.0391)
 P :1...1            ( 0.00     0.0038)
 D :1...2            ( 4.00    -0.1100)  ( 0.00     0.1757)

 CYCLE   25
 d-Pmat  mean:  0.34E-02
 imax=     40:  0.18E-01
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1312)  ( 0.00     0.0371)
 P :1...1            ( 0.00    -0.0001)
 D :1...2            ( 4.00    -0.1233)  ( 0.00     0.1708)

 CYCLE   26
    SCF test: [PF] Norm=   0.2072210141  Max.El.=  -0.0933976969  (ij=   1,   4, Symm.  1, Spin 1)
 d-Pmat  mean:  0.72E-01
 imax=     39: -0.66E+00
 orbitals (Q,E):
 ---------------
 S :1...1            ( 0.00    -0.1613)
 P :1...1            ( 0.00    -0.0214)
 D :1...2            ( 6.00    -0.2022)  ( 0.00     0.1455)

 CYCLE   27
    SCF test: [PF] Norm=   0.4108110187  Max.El.=   0.1416686112  (ij=   1,   4, Symm.  5, Spin 1)
 d-Pmat  mean:  0.66E-03
 imax=     37:  0.20E-02
 orbitals (Q,E):
 ---------------
 S :1...1            ( 0.00    -0.1631)
 P :1...1            ( 0.00    -0.0226)
 D :1...2            ( 6.00    -0.2068)  ( 0.00     0.1442)

 CYCLE   28
    SCF test: [PF] Norm=   0.4216842085  Max.El.=   0.1459989808  (ij=   1,   4, Symm.  5, Spin 1)
 d-Pmat  mean:  0.72E-01
 imax=     39:  0.66E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1347)  ( 0.00     0.0347)
 P :1...1            ( 0.00    -0.0030)
 D :1...2            ( 4.00    -0.1314)  ( 0.00     0.1669)

 CYCLE   29

 ErrMax=          0.12973121 ErrNorm=   0.36749970
 d-Pmat  mean:  0.83E-01
 imax=     39: -0.66E+00
 orbitals (Q,E):
 ---------------
 S :1...1            ( 0.00    -0.2114)
 P :1...1            ( 0.00    -0.0538)
 D :1...2            ( 6.00    -0.3252)  ( 0.00     0.1121)

 CYCLE   30

 ErrMax=          0.64742033 ErrNorm=   1.53513079
 d-Pmat  mean:  0.13E-01
 imax=     37: -0.60E-01
 orbitals (Q,E):
 ---------------
 S :1...1            ( 0.00    -0.1684)
 P :1...1            ( 0.00    -0.0268)
 D :1...2            ( 6.00    -0.2127)  ( 0.00     0.1413)

 CYCLE   31

 ErrMax=          0.35558012 ErrNorm=   0.92677589
  SDIIS (wt  0.000):  0.6318 -0.1959  0.5641
 A-DIIS (wt  1.000):  0.6033  0.0000  0.3967
  DIIS coefficients:  0.6033  0.0000  0.3967
 d-Pmat  mean:  0.12E-01
 imax=     35: -0.33E-01
 orbitals (Q,E):
 ---------------
 S :1...1            ( 0.00    -0.1425)
 P :1...1            ( 0.00    -0.0089)
 D :1...2            ( 6.00    -0.1469)  ( 0.00     0.1618)

 CYCLE   32

 ErrMax=          0.18350451 ErrNorm=   0.50920502
  SDIIS (wt  0.000):  0.3720  0.2335 -1.0000  1.3945
 A-DIIS (wt  1.000):  0.4889  0.0000  0.0000  0.5111
  DIIS coefficients:  0.4889  0.0000  0.0000  0.5111
 d-Pmat  mean:  0.18E-02
 imax=     29: -0.58E-02
 orbitals (Q,E):
 ---------------
 S :1...1            ( 0.00    -0.1382)
 P :1...1            ( 0.00    -0.0057)
 D :1...2            ( 6.00    -0.1383)  ( 0.00     0.1648)

 CYCLE   33

 ErrMax=          0.16929464 ErrNorm=   0.47162434
  SDIIS (wt  0.000):  0.4579 -0.0503 -1.0000  1.5924
 A-DIIS (wt  1.000):  0.4749  0.0000  0.0000  0.5251
  DIIS coefficients:  0.4749  0.0000  0.0000  0.5251
 d-Pmat  mean:  0.63E-01
 imax=     39:  0.66E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1382)  ( 0.00     0.0342)
 P :1...1            ( 0.00    -0.0057)
 D :1...2            ( 4.00    -0.1382)  ( 0.00     0.1648)

 CYCLE   34

 ErrMax=          0.11994291 ErrNorm=   0.34880279
  SDIIS (wt  0.000): -1.0000 -0.0064 -1.0000  1.4622  1.5442
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0000  0.5150  0.4850
  DIIS coefficients:  0.0000  0.0000  0.0000  0.5150  0.4850
 d-Pmat  mean:  0.31E-01
 imax=     39: -0.33E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 1.00    -0.1378)  ( 0.00     0.0344)
 P :1...1            ( 0.00    -0.0053)
 D :1...2            ( 5.00    -0.1378)  ( 0.00     0.1651)

 CYCLE   35

 ErrMax=          0.00394055 ErrNorm=   0.01043850
  SDIIS (wt  0.612):  0.0592  0.0004 -0.0567  0.0744 -0.0727  0.9955
 A-DIIS (wt  0.388):  0.0000  0.0000  0.0000  0.0235  0.0000  0.9765
  DIIS coefficients:  0.0362  0.0002 -0.0347  0.0546 -0.0445  0.9882
 d-Pmat  mean:  0.31E-01
 imax=     39:  0.33E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1390)  ( 0.00     0.0328)
 P :1...1            ( 0.00    -0.0067)
 D :1...2            ( 4.00    -0.1388)  ( 0.00     0.1634)

 CYCLE   36

 ErrMax=          0.12055831 ErrNorm=   0.34924835
  SDIIS (wt  0.000): -1.0000 -0.0136 -1.0000  1.4789  1.5347
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0000  0.5158  0.4842
  DIIS coefficients:  0.0000  0.0000  0.0000  0.5158  0.4842
 d-Pmat  mean:  0.31E-01
 imax=     39: -0.33E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 1.00    -0.1379)  ( 0.00     0.0344)
 P :1...1            ( 0.00    -0.0054)
 D :1...2            ( 5.00    -0.1379)  ( 0.00     0.1650)

 CYCLE   37

 ErrMax=          0.00413544 ErrNorm=   0.01077701
  SDIIS (wt  0.592):  0.0948  0.0004 -0.0717  0.0914 -0.1099  0.9951
 A-DIIS (wt  0.408):  0.0000  0.0000  0.0000  0.0907  0.0660  0.8433
  DIIS coefficients:  0.0561  0.0002 -0.0425  0.0911 -0.0382  0.9333
 d-Pmat  mean:  0.31E-01
 imax=     39:  0.33E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1389)  ( 0.00     0.0329)
 P :1...1            ( 0.00    -0.0066)
 D :1...2            ( 4.00    -0.1386)  ( 0.00     0.1636)

 CYCLE   38

 ErrMax=          0.12079696 ErrNorm=   0.34989256
  SDIIS (wt  0.000): -1.0000 -0.0138 -1.0000  1.4806  1.5333
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0000  0.5160  0.4840
  DIIS coefficients:  0.0000  0.0000  0.0000  0.5160  0.4840
 d-Pmat  mean:  0.26E-03
 imax=     39:  0.22E-02
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1379)  ( 0.00     0.0344)
 P :1...1            ( 0.00    -0.0054)
 D :1...2            ( 4.00    -0.1379)  ( 0.00     0.1650)

 CYCLE   39

 ErrMax=          0.11980090 ErrNorm=   0.34803685
  SDIIS (wt  0.000): -1.0000 -0.0080 -1.0000  1.4643  1.5437
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0000  0.5148  0.4852
  DIIS coefficients:  0.0000  0.0000  0.0000  0.5148  0.4852
 d-Pmat  mean:  0.31E-01
 imax=     39: -0.33E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 1.00    -0.1378)  ( 0.00     0.0344)
 P :1...1            ( 0.00    -0.0053)
 D :1...2            ( 5.00    -0.1378)  ( 0.00     0.1651)

 CYCLE   40

 ErrMax=          0.00398881 ErrNorm=   0.01052160
  SDIIS (wt  0.607):  0.0641  0.0005 -0.0633  0.0815 -0.0780  0.9953
 A-DIIS (wt  0.393):  0.0000  0.0000  0.0000  0.0235  0.0000  0.9765
  DIIS coefficients:  0.0389  0.0003 -0.0384  0.0587 -0.0474  0.9879
 d-Pmat  mean:  0.31E-01
 imax=     39:  0.33E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1390)  ( 0.00     0.0328)
 P :1...1            ( 0.00    -0.0067)
 D :1...2            ( 4.00    -0.1388)  ( 0.00     0.1634)

 CYCLE   41

 ErrMax=          0.12062444 ErrNorm=   0.34941469
  SDIIS (wt  0.000): -1.0000 -0.0138 -1.0000  1.4795  1.5343
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0000  0.5159  0.4841
  DIIS coefficients:  0.0000  0.0000  0.0000  0.5159  0.4841
 d-Pmat  mean:  0.26E-03
 imax=     39:  0.24E-02
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1379)  ( 0.00     0.0344)
 P :1...1            ( 0.00    -0.0054)
 D :1...2            ( 4.00    -0.1379)  ( 0.00     0.1650)

 CYCLE   42

 ErrMax=          0.11980145 ErrNorm=   0.34804557
  SDIIS (wt  0.000): -1.0000 -0.0080 -1.0000  1.4642  1.5438
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0000  0.5148  0.4852
  DIIS coefficients:  0.0000  0.0000  0.0000  0.5148  0.4852
 d-Pmat  mean:  0.31E-01
 imax=     39: -0.33E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 1.00    -0.1378)  ( 0.00     0.0344)
 P :1...1            ( 0.00    -0.0053)
 D :1...2            ( 5.00    -0.1378)  ( 0.00     0.1651)

 CYCLE   43

 ErrMax=          0.00398815 ErrNorm=   0.01052047
  SDIIS (wt  0.607):  0.0641  0.0005 -0.0632  0.0814 -0.0780  0.9953
 A-DIIS (wt  0.393):  0.0000  0.0000  0.0000  0.0235  0.0000  0.9765
  DIIS coefficients:  0.0389  0.0003 -0.0384  0.0586 -0.0474  0.9879
 d-Pmat  mean:  0.31E-01
 imax=     39:  0.33E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1390)  ( 0.00     0.0328)
 P :1...1            ( 0.00    -0.0067)
 D :1...2            ( 4.00    -0.1388)  ( 0.00     0.1634)

 CYCLE   44

 ErrMax=          0.12062360 ErrNorm=   0.34941259
  SDIIS (wt  0.000): -1.0000 -0.0138 -1.0000  1.4795  1.5343
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0000  0.5159  0.4841
  DIIS coefficients:  0.0000  0.0000  0.0000  0.5159  0.4841
 d-Pmat  mean:  0.26E-03
 imax=     39:  0.24E-02
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1379)  ( 0.00     0.0344)
 P :1...1            ( 0.00    -0.0054)
 D :1...2            ( 4.00    -0.1379)  ( 0.00     0.1650)

 CYCLE   45

 ErrMax=          0.11980145 ErrNorm=   0.34804557
  SDIIS (wt  0.000): -1.0000 -0.0080 -1.0000  1.4642  1.5438
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0000  0.5148  0.4852
  DIIS coefficients:  0.0000  0.0000  0.0000  0.5148  0.4852
 d-Pmat  mean:  0.31E-01
 imax=     39: -0.33E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 1.00    -0.1378)  ( 0.00     0.0344)
 P :1...1            ( 0.00    -0.0053)
 D :1...2            ( 5.00    -0.1378)  ( 0.00     0.1651)

 CYCLE   46

 ErrMax=          0.00398816 ErrNorm=   0.01052047
  SDIIS (wt  0.607):  0.0641  0.0005 -0.0632  0.0814 -0.0780  0.9953
 A-DIIS (wt  0.393):  0.0000  0.0000  0.0000  0.0235  0.0000  0.9765
  DIIS coefficients:  0.0389  0.0003 -0.0384  0.0586 -0.0474  0.9879
 d-Pmat  mean:  0.31E-01
 imax=     39:  0.33E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1390)  ( 0.00     0.0328)
 P :1...1            ( 0.00    -0.0067)
 D :1...2            ( 4.00    -0.1388)  ( 0.00     0.1634)

 CYCLE   47

 ErrMax=          0.12062360 ErrNorm=   0.34941259
  SDIIS (wt  0.000): -1.0000 -0.0138 -1.0000  1.4795  1.5343
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0000  0.5159  0.4841
  DIIS coefficients:  0.0000  0.0000  0.0000  0.5159  0.4841
 d-Pmat  mean:  0.26E-03
 imax=     39:  0.24E-02
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1379)  ( 0.00     0.0344)
 P :1...1            ( 0.00    -0.0054)
 D :1...2            ( 4.00    -0.1379)  ( 0.00     0.1650)

 CYCLE   48

 ErrMax=          0.11980145 ErrNorm=   0.34804557
  SDIIS (wt  0.000): -1.0000 -0.0080 -1.0000  1.4642  1.5438
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0000  0.5148  0.4852
  DIIS coefficients:  0.0000  0.0000  0.0000  0.5148  0.4852
 d-Pmat  mean:  0.31E-01
 imax=     39: -0.33E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 1.00    -0.1378)  ( 0.00     0.0344)
 P :1...1            ( 0.00    -0.0053)
 D :1...2            ( 5.00    -0.1378)  ( 0.00     0.1651)

 CYCLE   49

 ErrMax=          0.00398816 ErrNorm=   0.01052047
  SDIIS (wt  0.607):  0.0641  0.0005 -0.0632  0.0814 -0.0780  0.9953
 A-DIIS (wt  0.393):  0.0000  0.0000  0.0000  0.0235  0.0000  0.9765
  DIIS coefficients:  0.0389  0.0003 -0.0384  0.0586 -0.0474  0.9879
 d-Pmat  mean:  0.31E-01
 imax=     39:  0.33E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1390)  ( 0.00     0.0328)
 P :1...1            ( 0.00    -0.0067)
 D :1...2            ( 4.00    -0.1388)  ( 0.00     0.1634)

 CYCLE   50

 ErrMax=          0.12062360 ErrNorm=   0.34941259
  SDIIS (wt  0.000): -1.0000 -0.0138 -1.0000  1.4795  1.5343
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0000  0.5159  0.4841
  DIIS coefficients:  0.0000  0.0000  0.0000  0.5159  0.4841
 d-Pmat  mean:  0.26E-03
 imax=     39:  0.24E-02
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1379)  ( 0.00     0.0344)
 P :1...1            ( 0.00    -0.0054)
 D :1...2            ( 4.00    -0.1379)  ( 0.00     0.1650)

 CYCLE   51

 ErrMax=          0.11980145 ErrNorm=   0.34804557
  SDIIS (wt  0.000): -1.0000 -0.0080 -1.0000  1.4642  1.5438
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0000  0.5148  0.4852
  DIIS coefficients:  0.0000  0.0000  0.0000  0.5148  0.4852
 d-Pmat  mean:  0.31E-01
 imax=     39: -0.33E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 1.00    -0.1378)  ( 0.00     0.0344)
 P :1...1            ( 0.00    -0.0053)
 D :1...2            ( 5.00    -0.1378)  ( 0.00     0.1651)

 CYCLE   52

 ErrMax=          0.00398816 ErrNorm=   0.01052047
  SDIIS (wt  0.607):  0.0641  0.0005 -0.0632  0.0814 -0.0780  0.9953
 A-DIIS (wt  0.393):  0.0000  0.0000  0.0000  0.0235  0.0000  0.9765
  DIIS coefficients:  0.0389  0.0003 -0.0384  0.0586 -0.0474  0.9879
 d-Pmat  mean:  0.31E-01
 imax=     39:  0.33E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1390)  ( 0.00     0.0328)
 P :1...1            ( 0.00    -0.0067)
 D :1...2            ( 4.00    -0.1388)  ( 0.00     0.1634)

 CYCLE   53

 ErrMax=          0.12062360 ErrNorm=   0.34941259
  SDIIS (wt  0.000): -1.0000 -0.0138 -1.0000  1.4795  1.5343
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0000  0.5159  0.4841
  DIIS coefficients:  0.0000  0.0000  0.0000  0.5159  0.4841
 d-Pmat  mean:  0.26E-03
 imax=     39:  0.24E-02
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1379)  ( 0.00     0.0344)
 P :1...1            ( 0.00    -0.0054)
 D :1...2            ( 4.00    -0.1379)  ( 0.00     0.1650)

 CYCLE   54

 ErrMax=          0.11980145 ErrNorm=   0.34804557
  SDIIS (wt  0.000): -1.0000 -0.0080 -1.0000  1.4642  1.5438
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0000  0.5148  0.4852
  DIIS coefficients:  0.0000  0.0000  0.0000  0.5148  0.4852
 d-Pmat  mean:  0.31E-01
 imax=     39: -0.33E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 1.00    -0.1378)  ( 0.00     0.0344)
 P :1...1            ( 0.00    -0.0053)
 D :1...2            ( 5.00    -0.1378)  ( 0.00     0.1651)

 CYCLE   55

 ErrMax=          0.00398816 ErrNorm=   0.01052047
  SDIIS (wt  0.607):  0.0641  0.0005 -0.0632  0.0814 -0.0780  0.9953
 A-DIIS (wt  0.393):  0.0000  0.0000  0.0000  0.0235  0.0000  0.9765
  DIIS coefficients:  0.0389  0.0003 -0.0384  0.0586 -0.0474  0.9879
 d-Pmat  mean:  0.31E-01
 imax=     39:  0.33E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1390)  ( 0.00     0.0328)
 P :1...1            ( 0.00    -0.0067)
 D :1...2            ( 4.00    -0.1388)  ( 0.00     0.1634)

 CYCLE   56

 ErrMax=          0.12062360 ErrNorm=   0.34941259
  SDIIS (wt  0.000): -1.0000 -0.0138 -1.0000  1.4795  1.5343
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0000  0.5159  0.4841
  DIIS coefficients:  0.0000  0.0000  0.0000  0.5159  0.4841
 d-Pmat  mean:  0.26E-03
 imax=     39:  0.24E-02
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1379)  ( 0.00     0.0344)
 P :1...1            ( 0.00    -0.0054)
 D :1...2            ( 4.00    -0.1379)  ( 0.00     0.1650)

 CYCLE   57

 ErrMax=          0.11980145 ErrNorm=   0.34804557
  SDIIS (wt  0.000): -1.0000 -0.0080 -1.0000  1.4642  1.5438
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0000  0.5148  0.4852
  DIIS coefficients:  0.0000  0.0000  0.0000  0.5148  0.4852
 d-Pmat  mean:  0.31E-01
 imax=     39: -0.33E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 1.00    -0.1378)  ( 0.00     0.0344)
 P :1...1            ( 0.00    -0.0053)
 D :1...2            ( 5.00    -0.1378)  ( 0.00     0.1651)

 CYCLE   58

 ErrMax=          0.00398816 ErrNorm=   0.01052047
  SDIIS (wt  0.607):  0.0641  0.0005 -0.0632  0.0814 -0.0780  0.9953
 A-DIIS (wt  0.393):  0.0000  0.0000  0.0000  0.0235  0.0000  0.9765
  DIIS coefficients:  0.0389  0.0003 -0.0384  0.0586 -0.0474  0.9879
 d-Pmat  mean:  0.31E-01
 imax=     39:  0.33E+00
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1390)  ( 0.00     0.0328)
 P :1...1            ( 0.00    -0.0067)
 D :1...2            ( 4.00    -0.1388)  ( 0.00     0.1634)

 CYCLE   59

 ErrMax=          0.12062360 ErrNorm=   0.34941259
  SDIIS (wt  0.000): -1.0000 -0.0138 -1.0000  1.4795  1.5343
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0000  0.5159  0.4841
  DIIS coefficients:  0.0000  0.0000  0.0000  0.5159  0.4841
 d-Pmat  mean:  0.26E-03
 imax=     39:  0.24E-02
 orbitals (Q,E):
 ---------------
 S :1...2            ( 2.00    -0.1379)  ( 0.00     0.0344)
 P :1...1            ( 0.00    -0.0054)
 D :1...2            ( 4.00    -0.1379)  ( 0.00     0.1650)

 CYCLE   60

 ErrMax=          0.11980145 ErrNorm=   0.34804557
  SDIIS (wt  0.000): -1.0000 -0.0080 -1.0000  1.4642  1.5438
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0000  0.5148  0.4852
  DIIS coefficients:  0.0000  0.0000  0.0000  0.5148  0.4852
 d-Pmat  mean:  0.19E-04
 imax=     39: -0.15E-03
 orbitals (Q,E):
 ---------------
 S :1...3            ( 2.00    -0.1378)  ( 0.00     0.0344)  ( 0.00     0.4481)
 P :1...1            ( 0.00    -0.0053)
 D :1...2            ( 4.00    -0.1378)  ( 0.00     0.1651)

 CYCLE   61

 ErrMax=          0.11979547 ErrNorm=   0.34790821
  SDIIS (wt  0.000): -1.0000 -0.0085 -1.0000  1.4651  1.5434
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0000  0.5148  0.4852
  DIIS coefficients:  0.0000  0.0000  0.0000  0.5148  0.4852
 d-Pmat  mean:  0.33E-01
 imax=     40:  0.32E+00
 orbitals (Q,E):
 ---------------
 S :1...3            ( 2.00    -0.2114)  ( 0.00     0.0113)  ( 0.00     0.3594)
 P :1...1            ( 0.00    -0.0538)
 D :1...2            ( 4.00    -0.3252)  ( 0.00     0.1121)

 CYCLE   62

 ErrMax=          0.14658124 ErrNorm=   0.36343327
 d-Pmat  mean:  0.68E-02
 imax=     40: -0.77E-01
 orbitals (Q,E):
 ---------------
 S :1...3            ( 2.00    -0.1953)  ( 0.00     0.0162)  ( 0.00     0.3769)
 P :1...1            ( 0.00    -0.0438)
 D :1...2            ( 4.00    -0.2851)  ( 0.00     0.1222)

 CYCLE   63

 ErrMax=          0.09116513 ErrNorm=   0.23181336
  SDIIS (wt  0.000):  0.1772 -0.9707  1.7935
 A-DIIS (wt  1.000):  0.2505  0.0000  0.7495
  DIIS coefficients:  0.2505  0.0000  0.7495
 d-Pmat  mean:  0.14E-01
 imax=     40: -0.15E+00
 orbitals (Q,E):
 ---------------
 S :1...3            ( 2.00    -0.1620)  ( 0.00     0.0270)  ( 0.00     0.4164)
 P :1...1            ( 0.00    -0.0220)
 D :1...2            ( 4.00    -0.2014)  ( 0.00     0.1456)

 CYCLE   64

 ErrMax=          0.02893479 ErrNorm=   0.07525940
  SDIIS (wt  0.000):  0.1417 -0.8147  1.5382  0.1349
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0000  1.0000
  DIIS coefficients:  0.0000  0.0000  0.0000  1.0000
 d-Pmat  mean:  0.63E-02
 imax=     40:  0.61E-01
 orbitals (Q,E):
 ---------------
 S :1...3            ( 2.00    -0.1751)  ( 0.00     0.0226)  ( 0.00     0.3995)
 P :1...1            ( 0.00    -0.0305)
 D :1...2            ( 4.00    -0.2372)  ( 0.00     0.1357)

 CYCLE   65

 ErrMax=          0.02858321 ErrNorm=   0.07351235
  SDIIS (wt  0.000):  0.0023 -0.0121 -0.0842  0.3746  0.7194
 A-DIIS (wt  1.000):  0.0000  0.0000  0.0000  0.4938  0.5062
  DIIS coefficients:  0.0000  0.0000  0.0000  0.4938  0.5062
 d-Pmat  mean:  0.32E-02
 imax=     40: -0.32E-01
 orbitals (Q,E):
 ---------------
 S :1...3            ( 2.00    -0.1680)  ( 0.00     0.0249)  ( 0.00     0.4083)
 P :1...1            ( 0.00    -0.0259)
 D :1...2            ( 4.00    -0.2185)  ( 0.00     0.1409)

 CYCLE   66

 ErrMax=          0.00004481 ErrNorm=   0.00013531
  SDIIS (wt  1.000): -0.0032 -0.0015  1.0047
  DIIS coefficients: -0.0032 -0.0015  1.0047
 d-Pmat  mean:  0.86E-05
 imax=     40:  0.93E-04
 orbitals (Q,E):
 ---------------
 S :1...3            ( 2.00    -0.1681)  ( 0.00     0.0248)  ( 0.00     0.4082)
 P :1...1            ( 0.00    -0.0260)
 D :1...2            ( 4.00    -0.2186)  ( 0.00     0.1408)

 CYCLE   67

 ErrMax=          0.00000608 ErrNorm=   0.00001782
  SDIIS (wt  1.000):  0.1163  0.8837
  DIIS coefficients:  0.1163  0.8837
 d-Pmat  mean:  0.11E-05
 imax=     40: -0.12E-04
 orbitals (Q,E):
 ---------------
 S :1...3            ( 2.00    -0.1681)  ( 0.00     0.0248)  ( 0.00     0.4082)
 P :1...1            ( 0.00    -0.0260)
 D :1...2            ( 4.00    -0.2186)  ( 0.00     0.1408)

 CYCLE   68

 ErrMax=          0.00000015 ErrNorm=   0.00000043
  SDIIS (wt  1.000):  0.0055  0.0641  0.9304
  DIIS coefficients:  0.0055  0.0641  0.9304
 d-Pmat  mean:  0.27E-07
 imax=     40:  0.31E-06
 orbitals (Q,E):
 ---------------
 S :1...3            ( 2.00    -0.1681)  ( 0.00     0.0248)  ( 0.00     0.4082)
 P :1...1            ( 0.00    -0.0260)
 D :1...2            ( 4.00    -0.2186)  ( 0.00     0.1408)

 SCF CONVERGED

 CYCLE   69
1
 ***************************************************************************************************



                                                *******************
                                                *  R E S U L T S  *
                                                *******************
  
 *** Setting up for NEW gradients in focky
 *** Using FIT density in focky

 ErrMax=          0.00000000 ErrNorm=   0.00000000
  SDIIS (wt  1.000): -0.0027  1.0027
  DIIS coefficients: -0.0027  1.0027

                                       === S ===


 ======  Eigenvectors (rows) in BAS representation

  column           1                   2                   3                   4
  row   
    1    2.87495436155141E-02 -9.89714191138323E-02  2.03473555248514E-01 -3.59345793648221E-01
    2    1.43404258854205E-02 -4.93611127226896E-02  1.01415045551070E-01 -1.78236313143739E-01
    3    4.61548125653232E-02 -1.59260872732781E-01  3.31203920731084E-01 -6.24502582905614E-01

  column           5                   6                   7
  row   
    1    9.59530345009162E-02  5.53352129379572E-01  4.75865824826815E-01
    2   -1.40673760808462E+00  8.15055696502524E-01  1.66567963580069E-01
    3    1.13750616074634E+00 -2.45881207604266E+00  1.90488971458967E+00

                                       === P:x ===


 ======  Eigenvectors (rows) in BAS representation

  column           1                   2                   3                   4
  row   
    1   -2.71108926589924E-02  8.01933792507214E-02 -2.40474060995147E-01  1.02113505337419E+00

                                       === P:y ===


 ======  Eigenvectors (rows) in BAS representation

  column           1                   2                   3                   4
  row   
    1   -2.71108926589924E-02  8.01933792507214E-02 -2.40474060995147E-01  1.02113505337419E+00

                                       === P:z ===


 ======  Eigenvectors (rows) in BAS representation

  column           1                   2                   3                   4
  row   
    1   -2.71108926589924E-02  8.01933792507214E-02 -2.40474060995147E-01  1.02113505337419E+00

                                       === D:z2 ===


 ======  Eigenvectors (rows) in BAS representation

  column           1                   2                   3                   4
  row   
    1   -1.18699574126694E-01 -1.18699574126694E-01  2.37399148253388E-01  6.55163151366100E-02
    2   -5.07094105729157E-02 -5.07094105729157E-02  1.01418821145831E-01 -5.97298084974606E-01
    3    1.91229233383279E-01  1.91229233383279E-01 -3.82458466766558E-01 -3.34263727841806E-01

  column           5                   6                   7                   8
  row   
    1    6.55163151366100E-02 -1.31032630273220E-01  2.75586919259801E-01  2.75586919259801E-01
    2   -5.97298084974606E-01  1.19459616994921E+00  2.77082440013862E-01  2.77082440013862E-01
    3   -3.34263727841806E-01  6.68527455683613E-01  8.41901819904367E-01  8.41901819904367E-01

  column           9                  10                  11                  12
  row   
    1   -5.51173838519603E-01  2.35037564151857E-01  2.35037564151857E-01 -4.70075128303713E-01
    2   -5.54164880027723E-01  7.95642696437421E-02  7.95642696437421E-02 -1.59128539287484E-01
    3   -1.68380363980873E+00 -7.17504211659602E-01 -7.17504211659602E-01  1.43500842331920E+00

                                       === D:x2-y2 ===


 ======  Eigenvectors (rows) in BAS representation

  column           1                   2                   3                   4
  row   
    1    2.05593693224222E-01 -2.05593693224222E-01 -1.13477586541302E-01  1.13477586541302E-01
    2    8.78312755341604E-02 -8.78312755341604E-02  1.03455063043961E+00 -1.03455063043961E+00
    3   -3.31218748112285E-01  3.31218748112285E-01  5.78961759749384E-01 -5.78961759749384E-01

  column           5                   6                   7                   8
  row   
    1   -4.77330546059358E-01  4.77330546059358E-01 -4.07097002798245E-01  4.07097002798245E-01
    2   -4.79920863989164E-01  4.79920863989164E-01 -1.37809357490071E-01  1.37809357490071E-01
    3   -1.45821672705907E+00  1.45821672705907E+00  1.24275374923908E+00 -1.24275374923908E+00

                                       === D:xy ===


 ======  Eigenvectors (rows) in BAS representation

  column           1                   2                   3                   4
  row   
    1    2.37399148253388E-01 -1.31032630273220E-01 -5.51173838519603E-01 -4.70075128303713E-01
    2    1.01418821145831E-01  1.19459616994921E+00 -5.54164880027723E-01 -1.59128539287484E-01
    3   -3.82458466766558E-01  6.68527455683613E-01 -1.68380363980873E+00  1.43500842331920E+00

                                       === D:xz ===


 ======  Eigenvectors (rows) in BAS representation

  column           1                   2                   3                   4
  row   
    1    2.37399148253388E-01 -1.31032630273220E-01 -5.51173838519603E-01 -4.70075128303713E-01
    2    1.01418821145831E-01  1.19459616994921E+00 -5.54164880027723E-01 -1.59128539287484E-01
    3   -3.82458466766558E-01  6.68527455683613E-01 -1.68380363980873E+00  1.43500842331920E+00

                                       === D:yz ===


 ======  Eigenvectors (rows) in BAS representation

  column           1                   2                   3                   4
  row   
    1    2.37399148253388E-01 -1.31032630273220E-01 -5.51173838519603E-01 -4.70075128303713E-01
    2    1.01418821145831E-01  1.19459616994921E+00 -5.54164880027723E-01 -1.59128539287484E-01
    3   -3.82458466766558E-01  6.68527455683613E-01 -1.68380363980873E+00  1.43500842331920E+00

 Orbital Energies, per Irrep and Spin:
 ======================================
                        Occup              E (au)              E (eV)       Diff (eV) with prev. cycle
                        -----      --------------------        ------       --------------------------
 S
               1        2.000     -0.16811004945596E+00        -4.575              -2.85E-08
               2        0.000      0.24810272901883E-01         0.675
               3        0.000      0.40818320822712E+00        11.107
 P
               1        0.000     -0.25997907012608E-01        -0.707
 D
               1        4.000     -0.21862294478582E+00        -5.949              -3.64E-08
               2        0.000      0.14080903576773E+00         3.832
               3        0.000      0.13122507969454E+01        35.708


 Partially Occupied:
               1 D                -0.21862294478582E+00
  
 HOMO :        1 S                -0.16811004945596E+00
 LUMO :        1 P                -0.25997907012608E-01
  


 Orbital Energies, all Irreps
 ========================================

 Irrep        no.  (spin)   Occup              E (au)                E (eV)
 ---------------------------------------------------------------------------
 D             1             4.00       -0.21862294478582E+00        -5.9490
 S             1             2.00       -0.16811004945596E+00        -4.5745
 P             1             0.00       -0.25997907012608E-01        -0.7074
 S             2             0.00        0.24810272901883E-01         0.6751
 D             2             0.00        0.14080903576773E+00         3.8316
 S             3             0.00        0.40818320822712E+00        11.1072
 D             3             0.00        0.13122507969454E+01        35.7082


 Orbital Energies of the Core Orbitals:
 ======================================
 (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order)

 AtomType  Orbital  Atom                   E (au)                        E (eV)
 --------  -------  ----           --------------------        ----------------
 Mo          1S        1          -0.71038499135060E+03              -19330.559
             2S        1          -0.98711776941321E+02               -2686.084
             3S        1          -0.16793777779673E+02                -456.982
             4S        1          -0.23364048999788E+01                 -63.577
             2P        1          -0.90974416906946E+02               -2475.540
             3P        1          -0.13860989625319E+02                -377.177
             4P        1          -0.14963428815261E+01                 -40.718
             3D        1          -0.83684260496023E+01                -227.716


 Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
         Sum-of-Fragments:                             0.00000001412689
         Orthogonalized Fragments:                     0.00000001412689
         SCF:                                          0.00000001227994



 ==========================
 Electron Density at Nuclei
 ==========================
  
 The electron density is calculated at points on a small sphere around the center of a nucleus.
 The printed electron density is the average electron density on these points.
 The radius of the sphere is the printed approximate finite nuclear radius.

         Atom        Nuclear Radius (Angstrom)             Electron Density (a.u.)
         ----        -------------------------             -----------------------
     1)   Mo                0.0000571178                            50947.31777



 =======================================
 M U L L I K E N   P O P U L A T I O N S
 =======================================
  
 The survey below gives for each atom:
 a) the total charge (Z minus electrons)
 b) the net spin polarization (nr of electrons spin-A minus spin-B)
 c) for each spin the atomic electron valence density (integrated) per L-value.

 Atom              Charge    Spin density          S         P         D         F
 ----              ------    ------------       ------    ------    ------    ------
 1 Mo              0.0000                       2.0000    0.0000    4.0000    0.0000

 Populations of individual BAS functions
 ----------------------------------------
 1 Mo          -0.0005 -0.0007  0.0036  0.0529  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
                0.0000  0.0000  0.0000  0.0137  0.0205  0.0205  0.0137  0.0205  0.0137  0.0387
                0.0581  0.0581  0.0387  0.0581  0.0387  0.2763  0.4145  0.4145  0.2763  0.4145
                0.2763  0.2046  0.3069  0.3069  0.2046  0.3069  0.2046  0.1257  1.0498  0.7690
                0.0000  0.0000  0.0000

 Gross Charges per Atom (Z minus electrons)
 ==========================================
             0.0000
 Net Total:  0.00000000


 Atom-Atom Population Matrix (off-diagonal elements not doubled)
 ===============================================================

     1 :     6.0000



 =================================================
 H I R S H F E L D   C H A R G E   A N A L Y S I S
 =================================================
  
 For each fragment: the (numerical) integral of rho(scf) * rho(fragment)/rho(sum-of-fragments)
 (nuclear charges are included, electrons are counted negative)

 The fragments and their ordering are defined in the early G E O M E T R Y output section.
 If you use single-atom fragments, this usually implies that all atoms of the same
 chemical type are grouped together. This may not be the order in which you listed them
 in the input file!

    1  Mo                        0.0000

 Sum of these charges (accuracy NumInt/Tails) =          -0.00000282



 =============================
 V O R O N O I   C H A R G E S
 =============================
  
 For each atom: the (numerical) integral of the total electronic charge density in its Voronoi cell,
 i.e. the region of space that is closer to that atom than to any other atom.
 (cf. Wigner-Seitz cells in crystals)

 Within the Voronoi cell the subintegrals over the atomic sphere and the remaining part are evaluated
 separately to give the numbers of electrons (negative charge) in these regions.
 The net total charge in the cell (including the nuclear charge) is also given.

 Values are provided for
    a) the Initial (sum-of-fragments) density
    b) the Orthogonalized-Fragments density
    c) the SCF density
    d) the Voronoi Deformation Density (VDD): the difference SCF-Initial for the complete atomic cell


  Atom                Initial                    OrthFrag                   SCF
             Sphere RestCell NetTotal   Sphere RestCell NetTotal   Sphere RestCell NetTotal      VDD
 -----       ------------------------   ------------------------   ------------------------    -----
    1 Mo    -42.000    0.000    0.000  -42.000    0.000    0.000  -42.000    0.000    0.000    0.000
 ---------------------------------------------------------------------------------------------------
 Total NetCharge:               0.000                      0.000                      0.000    0.000
 (accuracy NumInt/Tails)

 Remark: the 'NetTotal' Voronoi charges often do not match the Mulliken and/or Hirshfeld charges very
 well. This is caused by the fact that chemically different atoms are not treated in accordance with
 their relative sizes. (Voronoi cells are defined by boundary planes halfway between the atoms.)
 However, the CHANGES in charge, comparing 'Initial' to 'SCF' for instance, do give a fair indication
 of the flow of charge caused by the relaxation from sum-of-fragments to self-consistency.



 =================================================================
 M U L T I P O L E   D E R I V E D   C H A R G E   A N A L Y S I S
 =================================================================

 This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X,
 and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms.
 This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local.

 Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge.
 This is generally useful and necessary only for small symmetrical molecules, when there are not
 enough degrees of freedom to reconstruct the multipoles.

 Since the atomic multipoles are reconstructed up to level X,
 the molecular multipoles are represented also up to level X.
 The recommended level is to reconstruct up to quadrupole : -> MDC-q charges.

 See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88.

 ------------------------------------------------------------- 
 Atomic electronic multipole moments from SCF equations (a.u.)
 ------------------------------------------------------------- 

   atom        charge        dip-x     dip-y     dip-z      quad-xx   quad-xy   quad-xz   quad-yy   quad-yz   quad-zz
 --------------------------------------------------------------------------------------------------------------------
    1 Mo     0.000000     0.000000  0.000000  0.000000     0.000000  0.000000  0.000000  0.000000  0.000000  0.000000

 --------------------------------------- 
 Multipole derived atomic charges (a.u.)
 --------------------------------------- 

 The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges
 also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges.
 These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular).

        Atom    Level:     MDC-m        MDC-d        MDC-q
 ---------------------------------------------------------
     1     Mo           0.000000     0.000000     0.000000

 ------------------------------------------------ 
 Average absolute deviations in atomic multipoles
 ------------------------------------------------ 

 Stated here are the average differences between the atomic multipoles
 and the reconstructed atomic multipoles (from the distributed charges).
 If these values are not zero, this means there are not enough degrees of freedom,
 to be able to reconstruct the atomic multipoles. (This usually happens only
 for small and/or highly symmetric molecules). If this is the case, one could add
 dummy atoms as extra point charges (and setting INCDUM in MDC-block to 1).

 Level:                                 MDC-d        MDC-q
 ---------------------------------------------------------
 Charge   (a.u.)                       0.0000       0.0000
 Dipole   (Debye)                      0.0000       0.0000
 Quad.    (a.u.)                       0.0000       0.0000

 --------------------------------------- 
 Represented molecular multipole moments
 --------------------------------------- 

 Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density.
 Note that the atomic charges represent the latter, NOT the ones from the Exact density.

            Q (a.u.)             Dipole moment (Debye)                                          Quadrupole moment (a.u.)
                                 x         y         z              xx        xy        xz        yy        yz        zz
------------------------------------------------------------------------------------------------------------------------
MDC-m         0.0000        0.0000    0.0000    0.0000          0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
MDC-d         0.0000        0.0000    0.0000    0.0000          0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
MDC-q         0.0000        0.0000    0.0000    0.0000          0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 
Fit.Dens.     0.0000        0.0000    0.0000    0.0000          0.0000    0.0000    0.0000    0.0000    0.0000    0.0000



 =============
 Dipole Moment  ***  (Debye)  ***
 =============
  
 Vector   :         0.00000000      0.00000000      0.00000000
 Magnitude:         0.00000000

 This molecular dipole moment is calculated with analytic integration



 =========================================
 Quadrupole Moment (Buckingham convention)  ***  (a.u.)  ***
 =========================================
  
      quad-xx        quad-xy        quad-xz        quad-yy        quad-yz        quad-zz
      0.00000000     0.00000000     0.00000000     0.00000000     0.00000000     0.00000000

 This molecular quadrupole moment is calculated with analytic integration
1



 ===========================
 B O N D I N G   E N E R G Y  ***  (decomposition)  ***
 ===========================
  
*** IMPORTANT NOTE ***

The bond energy is computed as an energy difference between molecule and
fragments. In particular when the fragments are single atoms, they are usually
computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually
does NOT represent the true atomic groundstate.

To obtain the 'real' bond energy, (atomic) correction terms must be applied
for the true (multiplet) fragment ground state. See ref: E.J.Baerends,
V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481

General theoretical background on the bond energy decomposition scheme used
here (Morokuma-Ziegler) can be found in the review paper:
F.M. Bickelhaupt and E.J. Baerends,
"Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry"
In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.;
Wiley-VCH: New York, 2000, Vol. 15, 1-86.

Symbols used in the Bickelhaupt-Baerends (BB) paper are given below to make
the direct connection to that paper, where detailed explanations can be found
on the meaning of the various terms.


                                               hartree              eV         kcal/mol           kJ/mol
                                  --------------------     -----------       ----------      -----------

Pauli Repulsion
  Kinetic (Delta T^0):               0.000000000000000          0.0000             0.00             0.00
  Delta V^Pauli Coulomb:             0.000000000000057          0.0000             0.00             0.00
  Delta V^Pauli LDA-XC:              0.000000000000000          0.0000             0.00             0.00
  Delta V^Pauli GGA-Exchange:        0.000000000000000          0.0000             0.00             0.00
  Delta V^Pauli GGA-Correlation:     0.000000000000000          0.0000             0.00             0.00
                                  --------------------     -----------       ----------      -----------
  Total Pauli Repulsion:             0.000000000000057          0.0000             0.00             0.00
 (Total Pauli Repulsion =
  Delta E^Pauli in BB paper)

Steric Interaction
  Pauli Repulsion (Delta E^Pauli):   0.000000000000057          0.0000             0.00             0.00
  Electrostatic Interaction:         0.000000000000000          0.0000             0.00             0.00
 (Electrostatic Interaction =
  Delta V_elstat in the BB paper)
                                  --------------------     -----------       ----------      -----------
  Total Steric Interaction:          0.000000000000057          0.0000             0.00             0.00
 (Total Steric Interaction =
  Delta E^0 in the BB paper)

Orbital Interactions
  S:                                -0.153202622105641         -4.1689           -96.14          -402.23
  P:                                 0.000000000000000          0.0000             0.00             0.00
  D:                                 0.177774514842398          4.8375           111.56           466.75
                                  --------------------     -----------       ----------      -----------
  Total Orbital Interactions:        0.024571892736570          0.6686            15.42            64.51

Alternative Decomposition Orb.Int.
  Kinetic:                          -0.592677974344127        -16.1276          -371.91         -1556.08
  Coulomb:                           0.450932350511053         12.2705           282.96          1183.92
  XC:                                0.166317516569645          4.5257           104.37           436.67
                                  --------------------     -----------       ----------      -----------
  Total Orbital Interactions:        0.024571892736570          0.6686            15.42            64.51

  Residu (E=Steric+OrbInt+Res):     -0.000000000000014          0.0000             0.00             0.00

Total Bonding Energy:                0.024571892736613          0.6686            15.42            64.51


Summary of Bonding Energy (energy terms are taken from the energy decomposition above)
======================================================================================

  Electrostatic Energy:              0.000000000000000          0.0000             0.00             0.00
  Kinetic Energy:                   -0.592677974344127        -16.1276          -371.91         -1556.08
  Coulomb (Steric+OrbInt) Energy:    0.450932350511096         12.2705           282.96          1183.92
  XC Energy:                         0.166317516569645          4.5257           104.37           436.67
                                  --------------------     -----------       ----------      -----------
  Total Bonding Energy:              0.024571892736613          0.6686            15.42            64.51


Correction terms (incorporated in energies above; only for test purposes):

1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree):   0.0000004108
2. Electrostatic (Fit correction):   0.0000000000



 =========================================
 F R A G M E N T   E N E R G Y   T E R M S  ***  (summed over all fragments)  ***
 =========================================
  

The energy terms below are (parts of) the Total Energy of the fragments from which the molecule
 is built.

Exchange and Correlation
  Exchange LDA:                   -113.380382840534097      -3085.2372        -71147.27       -297680.15
  Exchange GGA:                     -6.281496844797825       -170.9282         -3941.70        -16492.07
  Correlation LDA:                   0.000000000000000          0.0000             0.00             0.00
  Correlation GGA:                  -2.065504552155780        -56.2052         -1296.12         -5422.98
                                  --------------------     -----------       ----------      -----------
  Total XC:                       -121.727384237487712      -3312.3707        -76385.09       -319595.20
1



 =======================================================
 S F O   P O P U L A T I O N S ,   M O   A N A L Y S I S
 =======================================================
  
 A Mulliken population analysis is performed on (input-)selected MOs. All populations refer to SFOs.
 BAS populations may have been printed directly after the SCF part.


                                       === S ===


 SFO contributions (%) per orbital
 (multiplication by the orbital occupation yields the SFO Gross Populations)

 Orb.:        1      2      3
 occup:     2.00   0.00   0.00
 CF+SFO     ----   ----   ----
 ------
      5:   99.45   0.45   0.10
      6:    0.43  99.46   0.11
      7:    0.11   0.10  99.79


 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep
 ===========================================================================================

     0.00    0.00    0.00    0.00    1.99    0.01    0.00


                                       === P:x ===


 SFO contributions (%) per orbital
 (multiplication by the orbital occupation yields the SFO Gross Populations)

 Orb.:        1
 occup:     0.00
 CF+SFO     ----
 ------
      4:  100.00


 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep
 ===========================================================================================

     0.00    0.00    0.00    0.00


                                       === P:y ===


 SFO contributions (%) per orbital
 (multiplication by the orbital occupation yields the SFO Gross Populations)

 Orb.:        1
 occup:     0.00
 CF+SFO     ----
 ------
      4:  100.00


 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep
 ===========================================================================================

     0.00    0.00    0.00    0.00


                                       === P:z ===


 SFO contributions (%) per orbital
 (multiplication by the orbital occupation yields the SFO Gross Populations)

 Orb.:        1
 occup:     0.00
 CF+SFO     ----
 ------
      4:  100.00


 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep
 ===========================================================================================

     0.00    0.00    0.00    0.00


                                       === D:z2 ===


 SFO contributions (%) per orbital
 (multiplication by the orbital occupation yields the SFO Gross Populations)

 Orb.:        1      2      3
 occup:     0.80   0.00   0.00
 CF+SFO     ----   ----   ----
 ------
      4:   99.37   0.61   0.03
      5:    0.60  99.36   0.03
      6:    0.03   0.03  99.94


 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep
 ===========================================================================================

     0.00    0.00    0.00    0.79    0.00    0.00


                                       === D:x2-y2 ===


 SFO contributions (%) per orbital
 (multiplication by the orbital occupation yields the SFO Gross Populations)

 Orb.:        1      2      3
 occup:     0.80   0.00   0.00
 CF+SFO     ----   ----   ----
 ------
      3:   99.37   0.61   0.03
      4:    0.60  99.36   0.03
      5:    0.03   0.03  99.94


 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep
 ===========================================================================================

     0.00    0.00    0.79    0.00    0.00


                                       === D:xy ===


 SFO contributions (%) per orbital
 (multiplication by the orbital occupation yields the SFO Gross Populations)

 Orb.:        1      2      3
 occup:     0.80   0.00   0.00
 CF+SFO     ----   ----   ----
 ------
      2:   99.37   0.61   0.03
      3:    0.60  99.36   0.03
      4:    0.03   0.03  99.94


 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep
 ===========================================================================================

     0.00    0.79    0.00    0.00


                                       === D:xz ===


 SFO contributions (%) per orbital
 (multiplication by the orbital occupation yields the SFO Gross Populations)

 Orb.:        1      2      3
 occup:     0.80   0.00   0.00
 CF+SFO     ----   ----   ----
 ------
      2:   99.37   0.61   0.03
      3:    0.60  99.36   0.03
      4:    0.03   0.03  99.94


 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep
 ===========================================================================================

     0.00    0.79    0.00    0.00


                                       === D:yz ===


 SFO contributions (%) per orbital
 (multiplication by the orbital occupation yields the SFO Gross Populations)

 Orb.:        1      2      3
 occup:     0.80   0.00   0.00
 CF+SFO     ----   ----   ----
 ------
      2:   99.37   0.61   0.03
      3:    0.60  99.36   0.03
      4:    0.03   0.03  99.94


 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep
 ===========================================================================================

     0.00    0.79    0.00    0.00



 List of all MOs, ordered by energy, with the most significant SFO gross populations
 ===================================================================================

 Each percentage contribution in the table below corresponds to the indicated SFO.
 In general, a SFO may be a linear combination of several Fragment Orbitals on the same,
 or on symmetry-related Fragments. Only the first 'member' of such a combination is
 specified here. A full definition of all SFOs is given in an earlier part of the output.
 The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts
 from one for each symmetry representation, as in the SFO definition list earlier.

       E(eV)  Occ       MO           %     SFO (first member)   E(eV)  Occ   Fragment
 -------------------------------------------------------------------------------------

      -5.949  0.80     1 D:z2      99.37%     1 D:z2           -3.833  1.00     1 Mo
                                    0.60%     2 D:z2            4.427  0.00     1 Mo
      -5.949  0.80     1 D:x2-y2   99.37%     1 D:x2-y2        -3.833  1.00     1 Mo
                                    0.60%     2 D:x2-y2         4.427  0.00     1 Mo
      -5.949  0.80     1 D:xy      99.37%     1 D:xy           -3.833  1.00     1 Mo
                                    0.60%     2 D:xy            4.427  0.00     1 Mo
      -5.949  0.80     1 D:xz      99.37%     1 D:xz           -3.833  1.00     1 Mo
                                    0.60%     2 D:xz            4.427  0.00     1 Mo
      -5.949  0.80     1 D:yz      99.37%     1 D:yz           -3.833  1.00     1 Mo
                                    0.60%     2 D:yz            4.427  0.00     1 Mo
      -4.575  2.00     1 S         99.45%     1 S              -3.806  1.00     1 Mo
                                    0.43%     2 S               0.884  0.00     1 Mo
      -0.707  0.00     1 P:x      100.00%     1 P:x            -0.199  0.00     1 Mo
      -0.707  0.00     1 P:y      100.00%     1 P:y            -0.199  0.00     1 Mo
      -0.707  0.00     1 P:z      100.00%     1 P:z            -0.199  0.00     1 Mo
       0.675  0.00     2 S         99.46%     2 S               0.884  0.00     1 Mo
                                    0.45%     1 S              -3.806  1.00     1 Mo
       3.832  0.00     2 D:z2      99.36%     2 D:z2            4.427  0.00     1 Mo
                                    0.61%     1 D:z2           -3.833  1.00     1 Mo
       3.832  0.00     2 D:x2-y2   99.36%     2 D:x2-y2         4.427  0.00     1 Mo
                                    0.61%     1 D:x2-y2        -3.833  1.00     1 Mo
       3.832  0.00     2 D:xy      99.36%     2 D:xy            4.427  0.00     1 Mo
                                    0.61%     1 D:xy           -3.833  1.00     1 Mo
       3.832  0.00     2 D:xz      99.36%     2 D:xz            4.427  0.00     1 Mo
                                    0.61%     1 D:xz           -3.833  1.00     1 Mo
       3.832  0.00     2 D:yz      99.36%     2 D:yz            4.427  0.00     1 Mo
                                    0.61%     1 D:yz           -3.833  1.00     1 Mo



 ===============================================================================
 Electrostatic potential at the Nuclei due to valence electrons and other nuclei
 ===============================================================================
  
         Atom                  Potential
         ----                  ---------
     1)   Mo                  3.67747967
 
 
 ========================
 No memory problems found
 ========================
 
 Maximum number of active allocate calls:         522
 
 *******************************************************************************

                             A D F   E X I T
 NORMAL TERMINATION



 =================
 Timing Statistics
 =================
  
 Total Used :                     CPU=        0.70      System=        0.23     Elapsed=        1.10

 Calls  Section                     ( Mean, Percentage )
 ---------------------------------------------------------------------------------------------------
     3  ><      ................      0.00    0.00             0.00    0.43             0.00    0.22
     1  INIT    ................      0.01    1.00             0.01    2.56             0.02    1.71
     1  GEOMET  ................      0.02    3.13             0.04   15.38             0.07    6.67
     1  FRAGM   ................      0.01    1.14             0.00    2.14             0.02    1.53
     1  INPUTA  ................      0.00    0.00             0.00    0.00             0.00    0.02
     1  ATDEN   ................      0.00    0.57             0.00    0.00             0.00    0.30
     1  MAINSY  ................      0.01    1.99             0.00    0.00             0.02    1.81
     1  SYMFIT  ................      0.00    0.00             0.00    0.00             0.00    0.04
     1  CORORT  ................      0.00    0.00             0.00    0.43             0.00    0.12
     1  SYMORB  ................      0.00    0.28             0.00    0.43             0.00    0.22
     1  FITINT  ................      0.01    0.85             0.00    1.71             0.02    1.62
     1  CLSMAT  ................      0.00    0.00             0.00    0.00             0.00    0.16
     1  ORTHON  ................      0.00    0.43             0.00    0.00             0.00    0.24
     1  GENPT   ................      0.01    1.14             0.00    1.28             0.01    1.20
     1  PTBAS   ................      0.00    0.14             0.00    0.85             0.00    0.30
    69  FOCKY   ................      0.00   49.08             0.00   52.14             0.01   45.63
    69  FOCKTR  ................      0.00    2.84             0.00    2.14             0.00    2.90
    69  FOCKNM  ................      0.00    0.28             0.00    0.00             0.00    0.21
    28  SDIIS   ................      0.00    1.14             0.00    3.85             0.00    4.25
    69  EMERGE  ................      0.00   29.73             0.00   12.82             0.00   25.16
     1  COREPS  ................      0.01    1.28             0.00    0.43             0.01    0.95
     1  TOTEN   ................      0.01    1.28             0.00    0.85             0.01    0.97
     1  POPAN   ................      0.00    0.00             0.00    0.43             0.00    0.21
     1  DEBYE   ................      0.00    0.14             0.00    0.00             0.00    0.13
     1  INPUTE  ................      0.00    0.00             0.00    0.00             0.00    0.04
     1  SYMORE  ................      0.00    0.00             0.00    0.43             0.00    0.07
     1  METS    ................      0.00    0.00             0.00    0.00             0.00    0.09
     1  CETS    ................      0.00    0.43             0.00    0.00             0.00    0.24
     1  ELNRGY  ................      0.00    0.00             0.00    0.00             0.00    0.08
     1  POPUL   ................      0.00    0.43             0.00    0.85             0.01    0.51
     1  QMPOT   ................      0.00    0.14             0.00    0.00             0.00    0.07
     1  EXIT PROCEDURE .........      0.02    2.56             0.00    0.85             0.03    2.31


 Currently Open Files (EXIT00)
 ====================

 Unit    Access Format  Status   Type       Ident (file)
 -------------------------------------------------------
   3      SEQ    FORM   TRANSP  NORMAL      LOGFILE
                                          ( logfile )


 Buffered I/O statistics
 =======================
 Memory available:                     67108864
 Number of records fitting in memory:     16131
 Input :   1.5% of                        18932  *4k bytes
 Output:   3.5% of                         7119  *4k bytes
 Records from serial files evicted:           0
                    others evicted:           0
 Hash table lookups:      70409 with          0 conflicts (  0.00%)

 ***************************************************************************************************
 (LOGFILE)
 <Feb19-2014> <13:27:00>  ADF 2013.01  RunTime: Feb19-2014 13:27:00  Nodes: 1  Procs: 1
 <Feb19-2014> <13:27:00>  Molybdenum (TZP, 4p frozen)
 <Feb19-2014> <13:27:00>  RunType   : CREATE
 <Feb19-2014> <13:27:00>  Net Charge: 0 (Nuclei minus Electrons)
 <Feb19-2014> <13:27:00>  Symmetry  : ATOM
  Coordinates
    Atom         X           Y           Z   (Angstrom)
    1.Mo        0.000000    0.000000    0.000000
 <Feb19-2014> <13:27:00>  >>>> CORORT
 <Feb19-2014> <13:27:00>  >>>> FITINT
 <Feb19-2014> <13:27:00>  >>>> CLSMAT
 <Feb19-2014> <13:27:00>  >>>> ORTHON
 <Feb19-2014> <13:27:00>  >>>> GENPT
 <Feb19-2014> <13:27:00>  Acc.Num.Int.=  10.000
 <Feb19-2014> <13:27:00>  Block Length=  77
 <Feb19-2014> <13:27:00>  >>>> PTBAS
 <Feb19-2014> <13:27:00>  >>>> CYCLE
 <Feb19-2014> <13:27:00>    1
 <Feb19-2014> <13:27:00>    2  ErrMat   0.52217856  MaxEl  0.16684972
 <Feb19-2014> <13:27:00>    3  ErrMat   1.50806492  MaxEl -0.48542646
 <Feb19-2014> <13:27:00>    4  ErrMat   1.36150386  MaxEl -0.43126946
 <Feb19-2014> <13:27:00>    5  ErrMat   0.81475193  MaxEl -0.23712783
 <Feb19-2014> <13:27:00>    6  ErrMat   0.48673273  MaxEl -0.20815438
 <Feb19-2014> <13:27:00>    7  ErrMat   0.07712478  MaxEl  0.02912992
 <Feb19-2014> <13:27:00>    8  ErrMat   0.00295148  MaxEl -0.00163801
 <Feb19-2014> <13:27:00>    9  ErrMat   0.00051365  MaxEl  0.00016197
 <Feb19-2014> <13:27:00>   10  ErrMat   0.00001778  MaxEl  0.00000689
 <Feb19-2014> <13:27:00>   11  ErrMat   0.00000021  MaxEl  0.00000008
 <Feb19-2014> <13:27:00>   12  ErrMat   0.00000000  MaxEl  0.00000000
 <Feb19-2014> <13:27:00>  SCF converged
 <Feb19-2014> <13:27:00>   13  ErrMat   0.00000000  MaxEl  0.00000000
 <Feb19-2014> <13:27:00>   Solutions with partially occupied orbitals may not be
 <Feb19-2014> <13:27:00>   lowest in energy. You might consider lowering the
 <Feb19-2014> <13:27:00>   symmetry in the input and explicitly specifying integer
 <Feb19-2014> <13:27:00>   occupations. In that case always check that you obtain
 <Feb19-2014> <13:27:00>   an aufbau solution.
 <Feb19-2014> <13:27:00>  >>>> POPAN
 <Feb19-2014> <13:27:00>  >>>> DEBYE
 <Feb19-2014> <13:27:00>  NORMAL TERMINATION
 <Feb19-2014> <13:27:00>  END
 <Feb19-2014> <13:27:00>  ADF 2013.01  RunTime: Feb19-2014 13:27:00  Nodes: 1  Procs: 1
 <Feb19-2014> <13:27:00>  Mo, triple zeta, large frozen core
 <Feb19-2014> <13:27:00>  RunType   : SINGLE POINT
 <Feb19-2014> <13:27:00>  Net Charge: 0 (Nuclei minus Electrons)
 <Feb19-2014> <13:27:00>  Symmetry  : ATOM
 <Feb19-2014> <13:27:00>  >>>> FRAGM
  Coordinates
    Atom         X           Y           Z   (Angstrom)
    1.Mo        0.000000    0.000000    0.000000
 <Feb19-2014> <13:27:00>  >>>> CORORT
 <Feb19-2014> <13:27:00>  >>>> FITINT
 <Feb19-2014> <13:27:00>  >>>> CLSMAT
 <Feb19-2014> <13:27:00>  >>>> ORTHON
 <Feb19-2014> <13:27:00>  >>>> GENPT
 <Feb19-2014> <13:27:00>  Acc.Num.Int.=   4.000
 <Feb19-2014> <13:27:00>  Block Length=  45
 <Feb19-2014> <13:27:00>  >>>> PTBAS
 <Feb19-2014> <13:27:00>  >>>> CYCLE
 <Feb19-2014> <13:27:00>  Orbital Data from active fragment used
 <Feb19-2014> <13:27:00>    1
 <Feb19-2014> <13:27:00>    2  ErrMat   0.21737439  MaxEl  0.06928352
 <Feb19-2014> <13:27:00>    3  ErrMat   0.25876716  MaxEl -0.11272619
 <Feb19-2014> <13:27:00>    4  ErrMat   0.23809736  MaxEl  0.07555070
 <Feb19-2014> <13:27:00>    5  ErrMat   0.30375520  MaxEl -0.13074094
 <Feb19-2014> <13:27:00>    6  ErrMat   0.31441321  MaxEl  0.10453957
 <Feb19-2014> <13:27:00>    7  ErrMat   0.38875180  MaxEl -0.16013429
 <Feb19-2014> <13:27:00>    8  ErrMat   0.61325173  MaxEl -0.22578968
 <Feb19-2014> <13:27:00>    9  ErrMat   0.51137799  MaxEl  0.18271495
 <Feb19-2014> <13:27:00>   10  ErrMat   0.39585132  MaxEl -0.16258970
 <Feb19-2014> <13:27:00>   11  ErrMat   0.18649681  MaxEl -0.08606310
 <Feb19-2014> <13:27:00>   12  ErrMat   0.43991777  MaxEl  0.15352104
 <Feb19-2014> <13:27:01>   13  ErrMat   0.41556956  MaxEl  0.14350153
 <Feb19-2014> <13:27:01>   14  ErrMat   0.59500155  MaxEl  0.21835220
 <Feb19-2014> <13:27:01>   15  ErrMat   0.34880558  MaxEl  0.11507100
 <Feb19-2014> <13:27:01>   16  ErrMat   0.45867737  MaxEl -0.18163681
 <Feb19-2014> <13:27:01>   17  ErrMat   0.24546734  MaxEl -0.10884776
 <Feb19-2014> <13:27:01>   18  ErrMat   0.48113229  MaxEl  0.17020058
 <Feb19-2014> <13:27:01>   19  ErrMat   0.31922951  MaxEl  0.10578044
 <Feb19-2014> <13:27:01>   20  ErrMat   0.25776060  MaxEl  0.08331761
 <Feb19-2014> <13:27:01>   21  ErrMat   0.32469999  MaxEl -0.13803632
 <Feb19-2014> <13:27:01>   22  ErrMat   0.32478016  MaxEl -0.13806487
 <Feb19-2014> <13:27:01>   23  ErrMat   0.23957655  MaxEl  0.07728833
 <Feb19-2014> <13:27:01>   24  ErrMat   0.22845542  MaxEl  0.07275018
 <Feb19-2014> <13:27:01>   25  ErrMat   0.24188529  MaxEl -0.10719145
 <Feb19-2014> <13:27:01>   26  ErrMat   0.20722101  MaxEl -0.09339770
 <Feb19-2014> <13:27:01>   27  ErrMat   0.41081102  MaxEl  0.14166861
 <Feb19-2014> <13:27:01>   28  ErrMat   0.42168421  MaxEl  0.14599898
 <Feb19-2014> <13:27:01>  SLOW SCF
 <Feb19-2014> <13:27:01>  ... switch to A-DIIS
 <Feb19-2014> <13:27:01>     29 Err   0.36749970 Max  0.12973121
 <Feb19-2014> <13:27:01>     30 Err   1.53513079 Max  0.64742033
 <Feb19-2014> <13:27:01>     31 Err   0.92677589 Max  0.35558012
 <Feb19-2014> <13:27:01>     32 Err   0.50920502 Max  0.18350451
 <Feb19-2014> <13:27:01>     33 Err   0.47162434 Max  0.16929464
 <Feb19-2014> <13:27:01>     34 Err   0.34880279 Max  0.11994291
 <Feb19-2014> <13:27:01>     35 Err   0.01043850 Max  0.00394055
 <Feb19-2014> <13:27:01>     36 Err   0.34924835 Max  0.12055831
 <Feb19-2014> <13:27:01>     37 Err   0.01077701 Max  0.00413544
 <Feb19-2014> <13:27:01>     38 Err   0.34989256 Max  0.12079696
 <Feb19-2014> <13:27:01>     39 Err   0.34803685 Max  0.11980090
 <Feb19-2014> <13:27:01>     40 Err   0.01052160 Max  0.00398881
 <Feb19-2014> <13:27:01>     41 Err   0.34941469 Max  0.12062444
 <Feb19-2014> <13:27:01>     42 Err   0.34804557 Max  0.11980145
 <Feb19-2014> <13:27:01>     43 Err   0.01052047 Max  0.00398815
 <Feb19-2014> <13:27:01>     44 Err   0.34941259 Max  0.12062360
 <Feb19-2014> <13:27:01>     45 Err   0.34804557 Max  0.11980145
 <Feb19-2014> <13:27:01>     46 Err   0.01052047 Max  0.00398816
 <Feb19-2014> <13:27:01>     47 Err   0.34941259 Max  0.12062360
 <Feb19-2014> <13:27:01>     48 Err   0.34804557 Max  0.11980145
 <Feb19-2014> <13:27:01>     49 Err   0.01052047 Max  0.00398816
 <Feb19-2014> <13:27:01>     50 Err   0.34941259 Max  0.12062360
 <Feb19-2014> <13:27:01>     51 Err   0.34804557 Max  0.11980145
 <Feb19-2014> <13:27:01>     52 Err   0.01052047 Max  0.00398816
 <Feb19-2014> <13:27:01>     53 Err   0.34941259 Max  0.12062360
 <Feb19-2014> <13:27:01>     54 Err   0.34804557 Max  0.11980145
 <Feb19-2014> <13:27:01>     55 Err   0.01052047 Max  0.00398816
 <Feb19-2014> <13:27:01>     56 Err   0.34941259 Max  0.12062360
 <Feb19-2014> <13:27:01>     57 Err   0.34804557 Max  0.11980145
 <Feb19-2014> <13:27:01>     58 Err   0.01052047 Max  0.00398816
 <Feb19-2014> <13:27:01>     59 Err   0.34941259 Max  0.12062360
 <Feb19-2014> <13:27:01>     60 Err   0.34804557 Max  0.11980145
 <Feb19-2014> <13:27:01>     61 Err   0.34790821 Max  0.11979547
 <Feb19-2014> <13:27:01>     62 Err   0.36343327 Max  0.14658124
 <Feb19-2014> <13:27:01>     63 Err   0.23181336 Max  0.09116513
 <Feb19-2014> <13:27:01>     64 Err   0.07525940 Max  0.02893479
 <Feb19-2014> <13:27:01>     65 Err   0.07351235 Max  0.02858321
 <Feb19-2014> <13:27:01>     66 Err   0.00013531 Max  0.00004481
 <Feb19-2014> <13:27:01>     67 Err   0.00001782 Max  0.00000608
 <Feb19-2014> <13:27:01>     68 Err   0.00000043 Max  0.00000015
 <Feb19-2014> <13:27:01>  SCF converged
 <Feb19-2014> <13:27:01>     69 Err   0.00000000 Max  0.00000000
 <Feb19-2014> <13:27:01>  WARNING: partially occupied orbitals
 <Feb19-2014> <13:27:01>   Solutions with partially occupied orbitals may not be
 <Feb19-2014> <13:27:01>   lowest in energy. You might consider lowering the
 <Feb19-2014> <13:27:01>   symmetry in the input and explicitly specifying integer
 <Feb19-2014> <13:27:01>   occupations. In that case always check that you obtain
 <Feb19-2014> <13:27:01>   an aufbau solution.
 <Feb19-2014> <13:27:01>  >>>> TOTEN
 <Feb19-2014> <13:27:01>  >>>> POPAN
 <Feb19-2014> <13:27:01>  >>>> DEBYE
 <Feb19-2014> <13:27:01>  >>>> AMETS
 <Feb19-2014> <13:27:01>   Bond Energy           0.02457189 a.u.
 <Feb19-2014> <13:27:01>   Bond Energy           0.66863522 eV
 <Feb19-2014> <13:27:01>   Bond Energy          15.42       kcal/mol
 <Feb19-2014> <13:27:01>  >>>> POPUL
 <Feb19-2014> <13:27:01>  NORMAL TERMINATION
 <Feb19-2014> <13:27:01>  END