CASINO v2.13.492 [Mike Towler] (8 April 2015)
Running on u12 [linuxpc-gcc-parallel]
Binary compiled in opt mode
Job started: Вт. апр. 14 16:19:02 KRAT 2015
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                     The Cambridge Quantum Monte Carlo Code
                 CASINO v2.13.492 [Mike Towler] (8 April 2015)

      Main Authors : R.J.Needs, M.D.Towler, N.D.Drummond and P.Lopez Rios

            Theory of Condensed Matter Group, Cavendish Laboratory,
                University of Cambridge, Cambridge, CB3 OHE, UK.

                     CASINO web page: vallico.net/casinoqmc

                      Current contact: mdt26 at cam.ac.uk

 ------------------------------------------------------------------------------
 Started 2015/04/14 16:19:03.272

 Running in parallel using 2 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  28
 NED (num down spin electrons)            :  28
 RUNTYPE (type of run)                    :  vmc
 PSI_S  (form for [anti]symmetrizing wfn) :  slater
 ATOM_BASIS_TYPE (atom-centred orb basis) :  gaussian
 INTERACTION (interaction type)           :  coulomb
 TESTRUN (read input data,print and stop) :  F
 PERIODIC                                 :  F
 COMPLEX_WF (complex Slater wave fn.)     :  F
 NEIGHPRINT (neighbour analysis)          :  0
 USE_JASTROW (use Jastrow factor)         :  F
 BACKFLOW (use backflow corrections)      :  F
 DBARRC (DBAR recalculation period)       :  100000
 USE_ORBMODS (use orbitals modifications) :  F
 CUSP_CORRECTION                          :  T
 MOLGSCREENING                            :  F
 NON_LOCAL_GRID (NL integration grid)     :  4
 E_OFFSET (energy offset)                 :  0.0000
 ESUPERCELL                               :  F
 GAUTOL  (Gaussian evaluation tolerance)  :  7.0
 SPARSE                                   :  F
 DIPOLE_MOMENT                            :  F
 CHECKPOINT (checkpointing level)         :  1
 CHECKPOINT_NCPU (chkpnt group size)      :  2
 CON_LOC (Dir to read/write config.*)     :  ./
 RELATIVISTIC                             :  F

 VMC input parameters
 ====================
 NEWRUN (start new run)                   :  T
 VMC_METHOD (choice of VMC algorithm)     :  1
 DTVMC (VMC timestep)                     :  1.0000E-01
 OPT_DTVMC (VMC timestep optimization)    :  1
 VMC_NSTEP (num VMC steps)                :  10000000
 VMC_NCONFIG_WRITE (num configs to write) :  0
 VMC_NBLOCK (num VMC blocks)              :  10
 VMC_EQUIL_NSTEP (num equil steps)        :  500
 VMC_DECORR_PERIOD (length of inner loop) :  0 (automatic)
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 MAKEMOVIE                                :  F
 FORCES                                   :  F

 Particles
 =========
 Particle name                 Charge        Mass         Spin   Type
 -------------------------------------------------------------------------
 1: Spin-up electron          -1.00000       1.0000000     0.5   Fermion
 2: Spin-down electron        -1.00000       1.0000000    -0.5   Fermion
 -------------------------------------------------------------------------

 Number of diffusion types : 1

 Single-particle groupings
 -------------------------
 Spin dep. 0 : (1,2) [F] [E]
 Spin dep. 1 : (1) (2)

 NB, partitions defining spin-[F]amilies and [E]quivalent particles flagged.

 Particle-pair groupings
 -----------------------
 Spin-pair dep. 0 : (1-1,1-2,2-2)
 Spin-pair dep. 1 : (1-1,2-2) (1-2)
 Spin-pair dep. 2 : (1-1) (1-2) (2-2)

 Initialize random number generator
 ==================================
 Generator                                 :  RANLUX
 RANLUX luxury level                       :  3
 p value                                   :  223
 Value of random seed on node 0            :  314159265

 Initialized from default internal seed.

 Reading correlation.data
 ========================
 No correlation.data file is present.

 No multideterminant/excitation data supplied.
 Using ground state defined in xwfn.data file.

 Reading Gaussian wave function and associated data
 ==================================================

 Title : TITLE

 Generating code                           :  MOLDEN CONVERSION
 Method                                    :
 DFT functional                            :
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  Yes

 Total number of electrons                 :  56

 Basis set information

 Number of atoms                           :  16
 Number of shells                          :  72
 Number of basis fns                       :  152
 Number of primitives                      :  136
 Highest ang momentum                      :  3

 Gaussian basis sets:
 ------------------------------------------------------------------
   Atom  x(au)  y(au)  z(au)    No. Type  Exponent    Coefficients
 ------------------------------------------------------------------
   1 H     2.682   -2.682    2.682
                             1-   1  s
                                         1.301E+01     1.635E-01
                                         1.962E+00     2.774E-01
                                         4.445E-01     3.158E-01
                             2-   2  s
                                         1.219E-01     1.471E-01
                             3-   5  p
                                         8.000E-01     1.078E+00
   2 C     1.484   -1.484    1.484
                             6-   6  s
                                         1.238E+03     8.209E-01
                                         1.863E+02     1.477E+00
                                         4.225E+01     2.153E+00
                                         1.168E+01     2.108E+00
                                         3.593E+00     8.291E-01
                             7-   7  s
                                         4.025E-01     3.601E-01
                             8-   8  s
                                         1.309E-01     1.551E-01
                             9-  11  p
                                         9.468E+00     1.347E+00
                                         2.010E+00     1.068E+00
                                         5.477E-01     5.109E-01
                            12-  14  p
                                         1.527E-01     1.360E-01
                            15-  19  d
                                         8.000E-01     1.114E+00
   3 H     2.682   -2.682   -2.682
   4 C     1.484   -1.484   -1.484
   5 H     2.682    2.682    2.682
   6 C     1.484    1.484    1.484
   7 H     2.682    2.682   -2.682
   8 C     1.484    1.484   -1.484
   9 H    -2.682    2.682   -2.682
  10 C    -1.484    1.484   -1.484
  11 H    -2.682    2.682    2.682
  12 C    -1.484    1.484    1.484
  13 H    -2.682   -2.682    2.682
  14 C    -1.484   -1.484    1.484
  15 H    -2.682   -2.682   -2.682
  16 C    -1.484   -1.484   -1.484
 ------------------------------------------------------------------
 Single determinant :

 Det 1 spin 1           : ground state
 Det 1 spin 2           : ground state
 Det 1 coefficient      : 1.00000000

 Pseudopotentials
 ================
 No pseudopotential for H - treating as all-electron.
 No pseudopotential for C - treating as all-electron.

 Geometry derived from information in gwfn.data
 ==============================================

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1   1   1         2.68227727    -2.68227727     2.68227727
    2   6   2         1.48437988    -1.48437988     1.48437988
    3   1   1         2.68227727    -2.68227727    -2.68227727
    4   6   2         1.48437988    -1.48437988    -1.48437988
    5   1   1         2.68227727     2.68227727     2.68227727
    6   6   2         1.48437988     1.48437988     1.48437988
    7   1   1         2.68227727     2.68227727    -2.68227727
    8   6   2         1.48437988     1.48437988    -1.48437988
    9   1   1        -2.68227727     2.68227727    -2.68227727
   10   6   2        -1.48437988     1.48437988    -1.48437988
   11   1   1        -2.68227727     2.68227727     2.68227727
   12   6   2        -1.48437988     1.48437988     1.48437988
   13   1   1        -2.68227727    -2.68227727     2.68227727
   14   6   2        -1.48437988    -1.48437988     1.48437988
   15   1   1        -2.68227727    -2.68227727    -2.68227727
   16   6   2        -1.48437988    -1.48437988    -1.48437988

 Molecule appears to have inversion symmetry.

 Neighbour analysis of the atoms in the molecule
 -----------------------------------------------
   Atom   N     R(Ang)     R(au)    Neighbours
   1 H    1     1.0979     2.0748   2 C    0 0 0

   2 C    1     1.0979     2.0748   1 H    0 0 0

   3 H    1     1.0979     2.0748   4 C    0 0 0

   4 C    1     1.0979     2.0748   3 H    0 0 0

   5 H    1     1.0979     2.0748   6 C    0 0 0

   6 C    1     1.0979     2.0748   5 H    0 0 0

   7 H    1     1.0979     2.0748   8 C    0 0 0

   8 C    1     1.0979     2.0748   7 H    0 0 0

   9 H    1     1.0979     2.0748  10 C    0 0 0

  10 C    1     1.0979     2.0748   9 H    0 0 0

  11 H    1     1.0979     2.0748  12 C    0 0 0

  12 C    1     1.0979     2.0748  11 H    0 0 0

  13 H    1     1.0979     2.0748  14 C    0 0 0

  14 C    1     1.0979     2.0748  13 H    0 0 0

  15 H    1     1.0979     2.0748  16 C    0 0 0

  16 C    1     1.0979     2.0748  15 H    0 0 0

 Gaussian cusp correction
 ========================
 Activated.

 Expectation values
 ==================
 None requested.

 Interactions
 ============
 Interaction type: Coulomb
 System is aperiodic. Using 1/r only.

 Nuclear repulsion energy (au)
 =============================
 EIONION from file  : 366.412268600000
 Calculated EIONION : 366.412268601969

 Calculated and input nuclear repulsion energies agree.


 Setup complete.

 Time taken in setup    : : :        1.7300

 ====================================
 PERFORMING A SINGLE VMC CALCULATION.
 ====================================


 BEGIN VMC CALCULATION
 =====================

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Ion,    # up-spin, # down-spin
 1            1          0
 2            3          3
 3            1          0
 4            3          3
 5            1          0
 6            3          3
 7            1          0
 8            3          3
 9            1          0
 10           2          4
 11           1          0
 12           2          4
 13           1          0
 14           2          4
 15           1          0
 16           2          4
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (500 moves).
  Performing timestep optimization.
  Optimized DTVMC:  1.8524E-01
 Done. [total CPU time: 0s]

 Finding optimal inner loop length (200 additional moves).
  Optimized vmc_decorr_period: 5
 Done. [total CPU time: 0s]

 Kinetic energy check performed.
  Slater determinants - gradient: optimal, Laplacian: good.
 End of report.

 Starting VMC.

 =========================================================================
 In block : 1

 Acceptance ratio         (%)  =  49.9050
 Diffusion constant  (Bohr^2)  = 1.1371E-01
 Correlation time     (steps)  = 3.7297E+00 +- 2.5297E-02
 Efficiency      (au^-2 s^-1)  = 1.1943E+00
 No. of VMC steps per process  = 500000

  Block average energies (au)

  Total energy                       (au) =        -307.255309045988
  Standard error                        +/-           0.009268500172

  Kinetic energy KEI (used in Total) (au) =         304.283923376186
  Standard error                        +/-           0.131014169742

  Kinetic energy TI                  (au) =         304.304460866743
  Standard error                        +/-           0.109709548381

  Kinetic energy FISQ                (au) =         304.324998357284
  Standard error                        +/-           0.174954331568

  Potential energy                   (au) =        -977.951501024156
  Standard error                        +/-           0.132064786345

  e-e interaction                    (au) =         467.931302528317
  Standard error                        +/-           0.017340717304

  e-n interaction                    (au) =       -1445.882803552478
  Standard error                        +/-           0.136414140668

  Constant energy contributions      (au) =         366.412268601969

  Variance of local energy           (au) =          85.873341686823
  Standard error                        +/-           0.643963850175

  Maximum distance from origin       (au) =          11.497414800610


 Time taken in block    : : :     2614.2400


 =========================================================================
 In block : 2

 Acceptance ratio         (%)  =  49.9077
 Diffusion constant  (Bohr^2)  = 1.1371E-01
 Correlation time     (steps)  = 3.8133E+00 +- 2.5863E-02
 Efficiency      (au^-2 s^-1)  = 1.1711E+00
 No. of VMC steps per process  = 500000

  Block average energies (au)

  Total energy                       (au) =        -307.250731259013
  Standard error                        +/-           0.009249219016

  Kinetic energy KEI (used in Total) (au) =         305.223877774344
  Standard error                        +/-           0.137165077327

  Kinetic energy TI                  (au) =         304.793202159920
  Standard error                        +/-           0.159876446201

  Kinetic energy FISQ                (au) =         304.362526545472
  Standard error                        +/-           0.288258614248

  Potential energy                   (au) =        -978.886877635344
  Standard error                        +/-           0.138163355009

  e-e interaction                    (au) =         467.944258297856
  Standard error                        +/-           0.017299649445

  e-n interaction                    (au) =       -1446.831135933169
  Standard error                        +/-           0.142292650877

  Constant energy contributions      (au) =         366.412268601969

  Variance of local energy           (au) =          85.714915429274
  Standard error                        +/-           0.435831144591

  Maximum distance from origin       (au) =          11.672293939860


 Time taken in block    : : :     2612.5300


 =========================================================================
 In block : 3

 Acceptance ratio         (%)  =  49.9121
 Diffusion constant  (Bohr^2)  = 1.1371E-01
 Correlation time     (steps)  = 3.7787E+00 +- 2.5630E-02
 Efficiency      (au^-2 s^-1)  = 1.0345E+00
 No. of VMC steps per process  = 500000

  Block average energies (au)

  Total energy                       (au) =        -307.268252580626
  Standard error                        +/-           0.009460308352

  Kinetic energy KEI (used in Total) (au) =         305.309603758218
  Standard error                        +/-           0.135178320638

  Kinetic energy TI                  (au) =         304.663108831505
  Standard error                        +/-           0.110882479653

  Kinetic energy FISQ                (au) =         304.016613904780
  Standard error                        +/-           0.173901302801

  Potential energy                   (au) =        -978.990124940793
  Standard error                        +/-           0.136242312053

  e-e interaction                    (au) =         467.943727885504
  Standard error                        +/-           0.017431898200

  e-n interaction                    (au) =       -1446.933852826317
  Standard error                        +/-           0.140488512933

  Constant energy contributions      (au) =         366.412268601969

  Variance of local energy           (au) =          89.276916282737
  Standard error                        +/-           2.293582508708

  Maximum distance from origin       (au) =          11.559508341610


 Time taken in block    : : :     2865.3003


 =========================================================================
 In block : 4

 Acceptance ratio         (%)  =  49.9097
 Diffusion constant  (Bohr^2)  = 1.1370E-01
 Correlation time     (steps)  = 3.7292E+00 +- 2.5293E-02
 Efficiency      (au^-2 s^-1)  = 1.1408E+00
 No. of VMC steps per process  = 500000

  Block average energies (au)

  Total energy                       (au) =        -307.291564997102
  Standard error                        +/-           0.009237978978

  Kinetic energy KEI (used in Total) (au) =         304.818679190448
  Standard error                        +/-           0.132477464384

  Kinetic energy TI                  (au) =         304.366069642760
  Standard error                        +/-           0.107230698994

  Kinetic energy FISQ                (au) =         303.913460095059
  Standard error                        +/-           0.166899997734

  Potential energy                   (au) =        -978.522512789537
  Standard error                        +/-           0.133560638063

  e-e interaction                    (au) =         467.888438769063
  Standard error                        +/-           0.017316776342

  e-n interaction                    (au) =       -1446.410951558650
  Standard error                        +/-           0.137825060377

  Constant energy contributions      (au) =         366.412268601969

  Variance of local energy           (au) =          85.106580580982
  Standard error                        +/-           0.519380505289

  Maximum distance from origin       (au) =          11.983170465823


 Time taken in block    : : :     2761.8491


 =========================================================================
 In block : 5

 Acceptance ratio         (%)  =  49.9090
 Diffusion constant  (Bohr^2)  = 1.1372E-01
 Correlation time     (steps)  = 4.1268E+00 +- 2.9510E-02
 Efficiency      (au^-2 s^-1)  = 8.3367E-01
 No. of VMC steps per process  = 500000

  Block average energies (au)

  Total energy                       (au) =        -307.255542509780
  Standard error                        +/-           0.009669886523

  Kinetic energy KEI (used in Total) (au) =         304.834976885943
  Standard error                        +/-           0.135888345552

  Kinetic energy TI                  (au) =         304.636583136428
  Standard error                        +/-           0.119153781735

  Kinetic energy FISQ                (au) =         304.438189386904
  Standard error                        +/-           0.194702001315

  Potential energy                   (au) =        -978.502787997676
  Standard error                        +/-           0.136929305485

  e-e interaction                    (au) =         467.941290574596
  Standard error                        +/-           0.017510080168

  e-n interaction                    (au) =       -1446.444078572270
  Standard error                        +/-           0.141067432004

  Constant energy contributions      (au) =         366.412268601969

  Variance of local energy           (au) =          93.570363942058
  Standard error                        +/-           2.211261815922

  Maximum distance from origin       (au) =          11.856746491627


 Time taken in block    : : :     3106.3604


 =========================================================================
 In block : 6

 Acceptance ratio         (%)  =  49.9093
 Diffusion constant  (Bohr^2)  = 1.1371E-01
 Correlation time     (steps)  = 4.9933E+00 +- 4.3005E-02
 Efficiency      (au^-2 s^-1)  = 9.0850E-01
 No. of VMC steps per process  = 500000

  Block average energies (au)

  Total energy                       (au) =        -307.197039534054
  Standard error                        +/-           0.010003276175

  Kinetic energy KEI (used in Total) (au) =         304.263485979350
  Standard error                        +/-           0.136138951609

  Kinetic energy TI                  (au) =         304.343758521589
  Standard error                        +/-           0.115735697204

  Kinetic energy FISQ                (au) =         304.424031063839
  Standard error                        +/-           0.185795613375

  Potential energy                   (au) =        -977.872794115384
  Standard error                        +/-           0.137146481500

  e-e interaction                    (au) =         467.984869564308
  Standard error                        +/-           0.017733877768

  e-n interaction                    (au) =       -1445.857663679635
  Standard error                        +/-           0.141318372197

  Constant energy contributions      (au) =         366.412268601969

  Variance of local energy           (au) =         100.119768524533
  Standard error                        +/-           3.195933326724

  Maximum distance from origin       (au) =          11.664678923312


 Time taken in block    : : :     2201.7500


 =========================================================================
 In block : 7

 Acceptance ratio         (%)  =  49.9120
 Diffusion constant  (Bohr^2)  = 1.1371E-01
 Correlation time     (steps)  = 3.7281E+00 +- 2.5287E-02
 Efficiency      (au^-2 s^-1)  = 1.1687E+00
 No. of VMC steps per process  = 500000

  Block average energies (au)

  Total energy                       (au) =        -307.249519968662
  Standard error                        +/-           0.009270726837

  Kinetic energy KEI (used in Total) (au) =         302.199020381885
  Standard error                        +/-           0.128786012775

  Kinetic energy TI                  (au) =         303.172607230601
  Standard error                        +/-           0.104513510206

  Kinetic energy FISQ                (au) =         304.146194079315
  Standard error                        +/-           0.163450456004

  Potential energy                   (au) =        -975.860808952506
  Standard error                        +/-           0.129862124547

  e-e interaction                    (au) =         467.897750779731
  Standard error                        +/-           0.017330204107

  e-n interaction                    (au) =       -1443.758559732265
  Standard error                        +/-           0.134182494486

  Constant energy contributions      (au) =         366.412268601969

  Variance of local energy           (au) =          85.819610126342
  Standard error                        +/-           0.777390331987

  Maximum distance from origin       (au) =          11.213515049526


 Time taken in block    : : :     2674.2910


 =========================================================================
 In block : 8

 Acceptance ratio         (%)  =  49.9110
 Diffusion constant  (Bohr^2)  = 1.1370E-01
 Correlation time     (steps)  = 3.8202E+00 +- 2.6529E-02
 Efficiency      (au^-2 s^-1)  = 1.2858E+00
 No. of VMC steps per process  = 500000

  Block average energies (au)

  Total energy                       (au) =        -307.265580980342
  Standard error                        +/-           0.009286005300

  Kinetic energy KEI (used in Total) (au) =         305.458356478646
  Standard error                        +/-           0.146754487882

  Kinetic energy TI                  (au) =         305.051727957252
  Standard error                        +/-           0.262351147151

  Kinetic energy FISQ                (au) =         304.645099435855
  Standard error                        +/-           0.503473871715

  Potential energy                   (au) =        -979.136206060942
  Standard error                        +/-           0.147745003770

  e-e interaction                    (au) =         467.871163577159
  Standard error                        +/-           0.017270919701

  e-n interaction                    (au) =       -1447.007369638084
  Standard error                        +/-           0.151656707916

  Constant energy contributions      (au) =         366.412268601969

  Variance of local energy           (au) =          86.114777912219
  Standard error                        +/-           0.583546624240

  Maximum distance from origin       (au) =          11.632536701280


 Time taken in block    : : :     2364.1289


 =========================================================================
 In block : 9

 Acceptance ratio         (%)  =  49.9077
 Diffusion constant  (Bohr^2)  = 1.1374E-01
 Correlation time     (steps)  = 3.6927E+00 +- 2.5046E-02
 Efficiency      (au^-2 s^-1)  = 1.1474E+00
 No. of VMC steps per process  = 500000

  Block average energies (au)

  Total energy                       (au) =        -307.276172547031
  Standard error                        +/-           0.009302626023

  Kinetic energy KEI (used in Total) (au) =         304.815785662500
  Standard error                        +/-           0.134452878450

  Kinetic energy TI                  (au) =         304.533429159371
  Standard error                        +/-           0.116729391412

  Kinetic energy FISQ                (au) =         304.251072656264
  Standard error                        +/-           0.189437417083

  Potential energy                   (au) =        -978.504226811480
  Standard error                        +/-           0.135444157106

  e-e interaction                    (au) =         467.897032501953
  Standard error                        +/-           0.017332564042

  e-n interaction                    (au) =       -1446.401259313415
  Standard error                        +/-           0.139649020040

  Constant energy contributions      (au) =         366.412268601969

  Variance of local energy           (au) =          86.677895995028
  Standard error                        +/-           0.701072703285

  Maximum distance from origin       (au) =          11.484007751880


 Time taken in block    : : :     2722.8301


 =========================================================================
 In block : 10

 Acceptance ratio         (%)  =  49.9154
 Diffusion constant  (Bohr^2)  = 1.1374E-01
 Correlation time     (steps)  = 3.6734E+00 +- 2.4917E-02
 Efficiency      (au^-2 s^-1)  = 1.0263E+00
 No. of VMC steps per process  = 500000

  Block average energies (au)

  Total energy                       (au) =        -307.249346885763
  Standard error                        +/-           0.009263326172

  Kinetic energy KEI (used in Total) (au) =         303.834628598684
  Standard error                        +/-           0.133912444081

  Kinetic energy TI                  (au) =         303.993811402687
  Standard error                        +/-           0.104807186004

  Kinetic energy FISQ                (au) =         304.152994206676
  Standard error                        +/-           0.159753984635

  Potential energy                   (au) =        -977.496244086424
  Standard error                        +/-           0.134990591787

  e-e interaction                    (au) =         467.879674745291
  Standard error                        +/-           0.017265641207

  e-n interaction                    (au) =       -1445.375918831743
  Standard error                        +/-           0.139155948013

  Constant energy contributions      (au) =         366.412268601969

  Variance of local energy           (au) =          85.474765300071
  Standard error                        +/-           0.545843958350

  Maximum distance from origin       (au) =          11.498507036117


 Time taken in block    : : :     3103.1816

 =========================================================================
 FINAL RESULT:

  VMC energy (au)    Standard error      Correction for serial correlation

 -307.255906030836 +/- 0.002973873096      No correction
 -307.255906030836 +/- 0.005879359091      Correlation time method
 -307.255906030822 +/- 0.006067861278      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 88.374893578007 +- 1.537284407294

 =========================================================================


 Total CASINO CPU time  : : :    27028.8516
 Total CASINO real time : : :    27116.7461


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2015/04/14 23:51:00.016

Job finished: Вт. апр. 14 23:51:00 KRAT 2015
