CASINO v3.1.24 (August 2026)
Running on vladimir-kubuntu [linuxpc-gcc-parallel.openblas]
Binary compiled in opt mode
Job started: Вт 25 авг 2026 16:37:16 +07
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                              Quantum Monte Carlo
                          CASINO v3.1.24 (August 2026)

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

       Required citation in publications arising from the use of CASINO:
     R.J. Needs, M.D. Towler, N.D. Drummond, P. Lopez Rios, and J.R. Trail,
                       J. Chem. Phys. 152, 154106 (2020).
                       https://doi.org/10.1063/1.5144288

                 CASINO web page: https://vallico.net/casinoqmc

                      Current contact: mdt26 at cantab.net

 ------------------------------------------------------------------------------
 Started 2026/08/25 16:37:16.338

 Running in parallel using 4 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  5
 NED (num down spin electrons)            :  5
 RUNTYPE (type of run)                    :  vmc_opt
 PSI_S  (form for [anti]symmetrizing wfn) :  geminal
 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)         :  T
 BACKFLOW (use backflow corrections)      :  F
 USE_ORBMODS (use orbital modifications)  :  F
 CUSP_CORRECTION                          :  T
 MOLGSCREENING                            :  F
 USE_DETLA (DLA approx. to NL PP)         :  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)      :  4
 CON_LOC (Dir to read/write config.*)     :  ./
 RELATIVISTIC                             :  F

 VMC/optimization input parameters
 =================================
 NEWRUN (start new run)                   :  T
 VMC_METHOD (choice of VMC algorithm)     :  1
 DTVMC (VMC time step)                    :  1.0000E-01
 OPT_DTVMC (VMC time-step optimization)   :  1
 VMC_NSTEP (num VMC steps)                :  20000
 VMC_NCONFIG_WRITE (num configs to write) :  20000
 VMC_NBLOCK (num VMC blocks)              :  1
 VMC_EQUIL_NSTEP (num equil steps)        :  5000
 VMC_DECORR_PERIOD (length of inner loop) :  10
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 MAKEMOVIE                                :  F
 FORCES                                   :  F
 OPT_CYCLES (num optimization cycles)     :  4
 POSTFIT_VMC (perform post-fit VMC calc)  :  T
 POSTFIT_KEEP_CFG (keep post-fit VMC cfgs):  F
 OPT_NOCTF_CYCLES (fixed cutoff cycles)   :  0
 OPT_INFO (information level)             :  2
 OPT_JASTROW (opt Jastrow factor)         :  T
 OPT_DET_COEFF (opt det coeffs)           :  F
 OPT_ORBITALS (opt orbitals)              :  F
 OPT_BACKFLOW (opt backflow params)       :  F
 OPT_FIXNL (fix nonlocal energy)          :  F
 OPT_MAXITER (max num iterations)         :  10
 OPT_MAXEVAL (max num evaluations)        :  200
 VM_SMOOTH_LIMITS (smooth limiting)       :  T
 VM_REWEIGHT (reweighting)                :  F
 VM_FILTER (filter outlying configs)      :  F
 VM_ECENTRE (central eloc)                :  default
 EMIN_XI_VALUE (xi parameter)             :  1.0
 EMIN_OPT_VARIANCE (opt. var. not energy) :  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 MPI process 0     :  314159265

 Initialized from standard internal seed.

 Reading correlation.data
 ========================
 Header:
   No title given.
 Version of correlation.data : 1
 A Jastrow factor is present in correlation.data.

 Reading parameters.casl
 =======================
 Contents of parameters.casl:
  * GEMINAL

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

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

 Title: TITLE

 Generating code                           :  molden2qmc version: 4.0.4
 Method                                    :
 DFT functional                            :
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  Yes

 Total number of electrons                 :  10

 Basis set information

 Number of atoms                           :  1
 Number of shells                          :  15
 Number of basis fns                       :  55
 Number of primitives                      :  33
 Highest ang momentum                      :  5

 Gaussian basis sets:
 ------------------------------------------------------------------
   Atom  x(au)  y(au)  z(au)    No. Type  Exponent    Coefficients
 ------------------------------------------------------------------
   1 Ne    0.000    0.000    0.000
                             1-   1  s
                                         9.992E+04     3.476E-01
                                         1.496E+04     6.508E-01
                                         3.399E+03     1.126E+00
                                         9.589E+02     1.817E+00
                                         3.112E+02     2.715E+00
                                         1.117E+02     3.552E+00
                                         4.332E+01     3.698E+00
                                         1.780E+01     2.493E+00
                                         7.503E+00     7.128E-01
                             2-   2  s
                                         9.992E+04    -2.195E-01
                                         1.496E+04    -4.173E-01
                                         3.399E+03    -7.163E-01
                                         9.589E+02    -1.178E+00
                                         3.112E+02    -1.770E+00
                                         1.117E+02    -2.484E+00
                                         4.332E+01    -2.839E+00
                                         1.780E+01    -2.680E+00
                                         7.503E+00    -1.012E+00
                             3-   3  s
                                         2.337E+00     1.347E+00
                             4-   4  s
                                         9.001E-01     6.586E-01
                             5-   5  s
                                         3.301E-01     3.104E-01
                             6-   8  p
                                         9.968E+01     1.413E+01
                                         2.315E+01     1.595E+01
                                         7.108E+00     1.375E+01
                             9-  11  p
                                         2.441E+00     4.349E+00
                            12-  14  p
                                         8.339E-01     1.136E+00
                            15-  17  p
                                         2.662E-01     2.726E-01
                            18-  22  d
                                         6.471E+00     4.321E+01
                            23-  27  d
                                         2.213E+00     6.609E+00
                            28-  32  d
                                         7.470E-01     9.879E-01
                            33-  39  f
                                         4.657E+00     4.690E+01
                            40-  46  f
                                         1.524E+00     3.799E+00
                            47-  55  g
                                         2.983E+00     2.248E+01
 ------------------------------------------------------------------
 Single determinant :

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

 Pseudopotentials
 ================
 No pseudopotential for Ne - treating as all-electron.

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

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1  10   1         0.00000000     0.00000000     0.00000000


 Neighbour analysis of single atom not required.

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

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

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

 Geminal setup
 =============
 Using a pool of 55 orbitals.
 Percentage of non-zero geminal matrix elements: 1%
 The geminal matrices will be represented by sparse matrices.

 Jastrow factor
 ==============
 Reading Jastrow factor from correlation.data file.

 Title: Ne atom

 Truncation order                   :  3

 U term:
  SET 1
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Expansion order (N_u)            :  8
   Spin dependence                  :  1
   Cutoff             (optimizable) :  4.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  16
   (In addition to the cutoff length.)

 Chi term:
  Number of sets                    :  1
  SET 1:
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Number of atoms in set           :  1
   The atoms are:
    1
   Electron-nucleus cusp not imposed in Jastrow Chi term
   Expansion order (N_chi)          :  8
   Spin dependence                  :  0
   Cutoff             (optimizable) :  3.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  8
   (In addition to the cutoff length.)

 F term:
  Number of sets                    :  1
  SET 1:
   Number of atoms in set           :  1
   The atoms are:
    1
   No constraints applied to avoid duplicating u.
   No constraints applied to avoid duplicating chi.
   Expansion order (N_f_eN)         :  3
   Expansion order (N_f_ee)         :  3
   Spin dependence                  :  1
   Cutoff             (optimizable) :  3.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  52
   (In addition to the cutoff length.)

 Finished reading Jastrow factor from correlation.data.

 Imposed symmetry and no-cusp constraints on gamma array.
 Checked that gamma array satisfies its constraints.
 Polynomials constructed.
 Checked that cusp and cutoff conditions are satisfied.

 Finished Jastrow setup.

 Initial Jastrow set is empty.
 Will not use a Jastrow factor until needed.


 Setup complete.

 Time taken in setup    : : :        0.0200 s

 Writing parameters to correlation.out.0.

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 1
 =========================================================


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

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  7.4124E-02
 Done. [total CPU time: 0s]

 Kinetic energy check performed.
  Geminals - gradient: optimal, Laplacian: optimal.
 End of report.

 Starting VMC.

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

 Acceptance ratio         (%)  =  49.6077
 Diffusion constant  (Bohr^2)  = 8.8942E-02
 Correlation time     (steps)  = 1.9774E+00 +- 7.2794E-02
 Efficiency      (au^-2 s^-1)  = 1.3111E+02
 No. of VMC steps per process  = 5000

  Block average energies (au)

  Total energy                       (au) =        -128.566429361633
  Standard error                        +/-           0.037209180983

  Kinetic energy KEI (used in Total) (au) =         128.678970476557
  Standard error                        +/-           1.271013779871

  Kinetic energy TI                  (au) =         128.285752886205
  Standard error                        +/-           0.899681560017

  Kinetic energy FISQ                (au) =         127.892535295851
  Standard error                        +/-           1.229714668196

  Potential energy                   (au) =        -257.245399838191
  Standard error                        +/-           1.270237610836

  e-e interaction                    (au) =          53.813005303070
  Standard error                        +/-           0.077352667307

  e-n interaction                    (au) =        -311.058405141260
  Standard error                        +/-           1.289048946411

  Variance of local energy           (au) =          27.552775586359
  Standard error                        +/-           1.233418656844

  Maximum distance from origin       (au) =           4.577849146173


 Time taken in block    : : :        2.8000 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -128.566429361633 +/- 0.037209180983      No correction
 -128.566429361633 +/- 0.052323095843      Correlation time method
 -128.566429361633 +/- 0.057516097322      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 27.552775586359

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


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================
 PERFORMING OPTIMIZATION CALCULATION No. 1
 =========================================

 Variance minimization configuration
 ===================================

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 4
 Number of configurations per process                  : 5000
 Total number of configurations                        : 20000

 Optimization workspace:
 -----------------------------------------------
 Number of variable parameters  :             76
 Number of configurations       :           5000
 -----------------------------------------------
 Electron positions             :       1.14 MiB
 Other energy buffers           :       39.0 KiB
 Local energies                 :       11.7 MiB
 NL2SOL work array (real)       :       12.1 MiB
 NL2SOL work array (int)        :          544 B
 -----------------------------------------------
 Total memory required          :       25.0 MiB
 -----------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Function evaluations : 1
 NL2SOL iteration     : 0

 Current parameters:
 Ju  0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
 JX  0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
 Jf  0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00

    Unreweighted variance of energy (a.u.)  :   1.937664E+01
           Unreweighted mean energy (a.u.)  :  -1.293946E+02

 Computing derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 2
 NL2SOL iteration     : 1

 Current parameters:
 Ju  6.06121349E-04     1.27534636E-03    -1.70121793E-03     1.22655584E-03
    -7.17551513E-06    -2.84559229E-04     1.04869591E-04    -1.25269212E-05
     6.85529315E-03     3.98658566E-03    -7.06512886E-03     6.27561539E-03
    -2.30142441E-03     1.14166226E-04     1.25330747E-04    -2.04314509E-05
 JX -1.12570203E-01    -7.62189559E-03    -3.55694489E-02     6.09147603E-02
    -4.66095283E-02     1.39909331E-02     2.38845426E-03    -1.41403415E-03
 Jf -3.36920536E-04    -4.56991867E-04    -3.94894004E-04     1.85535487E-04
    -3.19717976E-05     4.97588278E-05     7.13900654E-05    -2.16009561E-03
    -9.53269381E-05    -4.00802372E-04     1.18033220E-03    -1.05732286E-05
    -2.04260286E-03    -8.56994339E-05     1.57068038E-03     2.62499829E-04
    -3.01174346E-04     7.37884617E-05     2.11837584E-04    -6.22715180E-04
     2.04949222E-04     2.91604746E-04    -7.65725788E-06    -2.84842389E-06
    -1.80948172E-04     1.58513993E-04    -3.25886582E-04    -4.02289704E-03
     3.06419149E-03     6.19219703E-03    -3.94688998E-03     1.55716994E-03
     3.72881611E-03     2.41507308E-03    -1.23973580E-03     8.84209339E-05
     1.43503881E-03    -4.82064886E-04    -8.45092904E-04     1.74087188E-04
    -1.11901685E-03     1.14251837E-03    -6.84177164E-04     1.77040261E-03
    -2.10592678E-03     7.52661773E-04     2.21983619E-03    -6.87414250E-05
    -6.10321109E-05    -8.59282483E-04     7.28441925E-05     8.80417009E-05

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   1.937664E+01 ->   8.741607E+00
           Unreweighted mean energy (a.u.)  :  -1.293946E+02 ->  -1.294385E+02


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 3
 NL2SOL iteration     : 2

 Current parameters:
 Ju  8.35048386E-04     1.25102936E-03    -1.82045093E-03     1.40517038E-03
     2.36097515E-04    -6.09587690E-04     2.30338360E-04    -2.92329633E-05
     6.54029385E-03     3.82802118E-03    -7.92518622E-03     8.74323888E-03
    -5.10543938E-03     1.55418927E-03    -2.14092354E-04     9.13195059E-06
 JX -1.15587913E-01    -1.18666400E-02    -5.13258445E-02     1.12972693E-01
    -9.44005364E-02     3.62158136E-02    -3.20772982E-03    -6.80037464E-04
 Jf -3.22012362E-04    -5.32705358E-04    -9.33003379E-04     1.06471642E-03
     4.19548443E-04    -2.26685653E-04     4.60933229E-04    -5.55714699E-03
    -1.45657137E-05    -7.11899172E-04     2.15872605E-03     4.23916773E-04
    -3.92825754E-03    -5.35408777E-04     5.91989305E-03    -4.43647016E-04
    -5.11641213E-05     1.61878482E-04     5.36739835E-05    -8.37726142E-04
     7.47785758E-04     5.39247289E-04     3.62955725E-05    -1.06414425E-03
     5.75740911E-05     7.42617992E-05    -4.44934421E-04    -5.05249164E-03
     4.19752288E-03     8.51970719E-03    -5.79141279E-03     2.47516839E-03
     4.98761819E-03     3.79088036E-03    -1.30984185E-03    -6.69174820E-05
     2.81028782E-03    -5.73753537E-04    -2.20619690E-03     1.01777942E-03
    -1.33130919E-03     1.60469640E-03    -1.11581620E-03     2.23558416E-03
    -3.25863885E-03     1.21816992E-03     4.90792871E-03    -1.21185950E-03
    -2.46455808E-05    -2.53158766E-04    -9.30936487E-05     1.96669971E-04

 Rejected step:
 Variance  :   8.741607E+00 ->   1.706454E+01
 Energy    :  -1.294385E+02 ->  -1.304854E+02

 Current parameters:
 Ju  8.62028402E-04     1.33545837E-03    -1.84107649E-03     1.45749412E-03
    -2.22865275E-05    -3.57828116E-04     1.39209860E-04    -1.79364862E-05
     6.70852391E-03     3.92535490E-03    -7.30763139E-03     6.81563985E-03
    -2.86337515E-03     3.23533154E-04     1.05660564E-04    -2.27677927E-05
 JX -1.14531594E-01    -1.38020871E-02    -3.84414989E-02     8.71323378E-02
    -6.58449981E-02     1.83823106E-02     3.19759722E-03    -1.71223851E-03
 Jf -3.15790714E-04    -5.64715954E-04    -6.87166911E-04     6.63683120E-04
    -4.89866486E-05     6.61436273E-05     2.97159052E-04    -2.95409299E-03
    -4.52512385E-05    -4.90390852E-04     1.48534905E-03     5.46670337E-06
    -2.35722102E-03    -1.89855036E-04     2.37912757E-03     2.57905882E-04
    -3.48484623E-04     9.10583277E-05     1.78829412E-04    -6.99108093E-04
     3.65334514E-04     2.95544263E-04     1.11940367E-05    -1.73086111E-04
    -1.80389140E-04     1.74136325E-04    -4.16535926E-04    -4.55653986E-03
     3.57960666E-03     7.43360957E-03    -4.84555706E-03     1.97741780E-03
     4.31493888E-03     2.74255499E-03    -1.26667513E-03     4.34855271E-05
     1.91652385E-03    -5.19563981E-04    -1.14393707E-03     2.61188250E-04
    -1.27943316E-03     1.48440056E-03    -8.75414243E-04     1.95359351E-03
    -2.56373759E-03     9.81061951E-04     2.98852162E-03    -2.80801761E-04
    -5.26170535E-05    -9.40050296E-04     4.53913492E-05     1.20699822E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   8.741607E+00 ->   6.712700E+00
           Unreweighted mean energy (a.u.)  :  -1.294385E+02 ->  -1.292724E+02


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 5
 NL2SOL iteration     : 3

 Current parameters:
 Ju  1.01358773E-03     1.32006235E-03    -2.02421170E-03     1.65652242E-03
    -2.26280568E-05    -4.57607845E-04     1.89036801E-04    -2.52395565E-05
     6.49858032E-03     3.87070110E-03    -7.44388887E-03     7.46156795E-03
    -3.68290543E-03     7.66866748E-04    -1.86233074E-06    -1.32192247E-05
 JX -1.19128813E-01    -1.78330562E-02    -4.77689765E-02     1.01253077E-01
    -7.89780989E-02     2.63348387E-02     2.27698179E-04    -1.24243991E-03
 Jf -3.39013429E-04    -5.59962215E-04    -1.00281829E-03     7.84424052E-04
     1.47535998E-04    -6.62888234E-05     3.84499444E-04    -4.06763158E-03
    -2.02702713E-05    -6.05575875E-04     1.86147526E-03     9.11282162E-05
    -3.03689801E-03    -3.39888592E-04     3.70161755E-03     4.64478356E-05
    -2.53677575E-04     1.02322198E-04     1.55035519E-04    -8.08767162E-04
     5.79555764E-04     3.59196187E-04     3.43311672E-05    -4.10428038E-04
    -1.39767511E-04     1.56340159E-04    -4.78545338E-04    -4.93418565E-03
     3.90635374E-03     8.29167326E-03    -5.46624936E-03     2.28241227E-03
     4.77456938E-03     3.10181051E-03    -1.28672372E-03    -2.10982921E-05
     2.46710330E-03    -4.93978490E-04    -1.71077579E-03     5.45721447E-04
    -1.32631765E-03     1.69179928E-03    -1.06956033E-03     2.13012486E-03
    -2.99286052E-03     1.13252650E-03     3.96965700E-03    -6.85734736E-04
    -3.43346803E-05    -7.05764257E-04    -3.52697696E-05     1.76129106E-04

 Rejected step:
 Variance  :   6.712700E+00 ->   7.484949E+00
 Energy    :  -1.292724E+02 ->  -1.294015E+02

 Current parameters:
 Ju  1.02314651E-03     1.32059657E-03    -1.94042526E-03     1.55819002E-03
    -3.49396653E-05    -4.00235308E-04     1.63603203E-04    -2.18112813E-05
     6.55191584E-03     3.91673723E-03    -7.36145818E-03     7.08158973E-03
    -3.19878133E-03     4.93445543E-04     6.93285077E-05    -2.02356866E-05
 JX -1.18257135E-01    -1.82685182E-02    -4.35700896E-02     9.45805958E-02
    -7.18187183E-02     2.18274871E-02     1.90091248E-03    -1.52014623E-03
 Jf -3.33818032E-04    -5.77216952E-04    -9.30275332E-04     7.29515397E-04
    -1.06063998E-05     3.86558959E-05     3.36094747E-04    -3.40520906E-03
    -3.39909021E-05    -5.35093341E-04     1.66583599E-03     8.54342964E-06
    -2.65726281E-03    -2.54008154E-04     2.89555673E-03     1.99650909E-04
    -3.20013788E-04     9.11345401E-05     1.70801126E-04    -7.55281610E-04
     4.80499993E-04     3.12952460E-04     2.47983598E-05    -2.45992373E-04
    -1.79194890E-04     1.73362742E-04    -4.68057100E-04    -4.79070797E-03
     3.75692555E-03     7.96057366E-03    -5.21126551E-03     2.15330717E-03
     4.57899319E-03     2.88220461E-03    -1.27495842E-03     1.54430925E-05
     2.20059180E-03    -5.00499935E-04    -1.39349466E-03     3.58507730E-04
    -1.33173815E-03     1.63703203E-03    -9.91899497E-04     2.04707603E-03
    -2.79252454E-03     1.06732026E-03     3.44569338E-03    -4.46221790E-04
    -4.29165560E-05    -8.80771798E-04     8.52721689E-06     1.50075836E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   6.712700E+00 ->   5.701416E+00
           Unreweighted mean energy (a.u.)  :  -1.292724E+02 ->  -1.291650E+02


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 7
 NL2SOL iteration     : 4

 Current parameters:
 Ju  1.12748536E-03     1.31518596E-03    -2.08730881E-03     1.70021812E-03
    -2.67332129E-05    -4.76061764E-04     1.99723381E-04    -2.69420378E-05
     6.41618043E-03     3.85910590E-03    -7.46019770E-03     7.57953278E-03
    -3.83850244E-03     8.54247654E-04    -2.42032467E-05    -1.11269673E-05
 JX -1.21901968E-01    -2.11964316E-02    -5.01933544E-02     1.02105653E-01
    -8.09358902E-02     2.92018492E-02    -1.42891003E-03    -9.38836906E-04
 Jf -3.57479555E-04    -5.55302077E-04    -1.19172417E-03     7.40003752E-04
     2.07513721E-04    -1.27088694E-04     3.85507614E-04    -4.25438720E-03
    -1.41988008E-05    -6.27959514E-04     1.94479427E-03     7.98602768E-05
    -3.16834741E-03    -3.67775063E-04     3.91292375E-03     8.90239651E-06
    -2.20735684E-04     9.41271788E-05     1.62340975E-04    -8.40153885E-04
     6.35896355E-04     3.60076355E-04     4.22192357E-05    -4.28652011E-04
    -1.39575716E-04     1.51953268E-04    -4.98878906E-04    -5.00909780E-03
     3.95340727E-03     8.46047571E-03    -5.58587947E-03     2.32784127E-03
     4.86126882E-03     3.15252062E-03    -1.28823099E-03    -3.31089474E-05
     2.57215456E-03    -4.89825292E-04    -1.82376578E-03     6.02195750E-04
    -1.31728866E-03     1.73052413E-03    -1.10954907E-03     2.16128366E-03
    -3.06887038E-03     1.15517792E-03     4.15576387E-03    -7.66276278E-04
    -3.01914715E-05    -6.55459626E-04    -5.34586948E-05     1.88898277E-04

 Rejected step:
 Variance  :   5.701416E+00 ->   6.260221E+00
 Energy    :  -1.291650E+02 ->  -1.292538E+02

 Current parameters:
 Ju  1.13547006E-03     1.31105387E-03    -2.01719481E-03     1.62069025E-03
    -3.63901239E-05    -4.31988380E-04     1.80559880E-04    -2.44041916E-05
     6.45612264E-03     3.89179645E-03    -7.38341125E-03     7.27174594E-03
    -3.45765323E-03     6.37902787E-04     3.33332328E-05    -1.69668694E-05
 JX -1.21263859E-01    -2.15051817E-02    -4.70708202E-02     9.71690733E-02
    -7.50816434E-02     2.51750451E-02     1.16516802E-04    -1.19367380E-03
 Jf -3.52431616E-04    -5.76860328E-04    -1.13241250E-03     7.27903221E-04
     6.33189393E-05    -3.01036711E-05     3.55852656E-04    -3.74476008E-03
    -2.59423116E-05    -5.72721721E-04     1.79863860E-03     1.34993509E-05
    -2.87999019E-03    -3.04032041E-04     3.29503811E-03     1.34800793E-04
    -2.79149587E-04     8.77187755E-05     1.69691404E-04    -7.97116326E-04
     5.66509548E-04     3.24814573E-04     3.52607447E-05    -3.06801045E-04
    -1.70741307E-04     1.66726123E-04    -4.91776675E-04    -4.91640245E-03
     3.85096529E-03     8.25826610E-03    -5.41795979E-03     2.24475829E-03
     4.73394090E-03     2.97836746E-03    -1.28020265E-03    -7.94234016E-06
     2.38692708E-03    -4.88947411E-04    -1.58575517E-03     4.50851141E-04
    -1.33597058E-03     1.71038557E-03    -1.06250663E-03     2.10545121E-03
    -2.93210340E-03     1.11269381E-03     3.76924262E-03    -5.81423902E-04
    -3.59136766E-05    -7.98624862E-04    -2.19615522E-05     1.71534444E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   5.701416E+00 ->   5.035202E+00
           Unreweighted mean energy (a.u.)  :  -1.291650E+02 ->  -1.290870E+02


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 9
 NL2SOL iteration     : 5

 Current parameters:
 Ju  1.20942056E-03     1.31272384E-03    -2.13393134E-03     1.73228624E-03
    -2.69835874E-05    -4.92196185E-04     2.08289572E-04    -2.82411594E-05
     6.36197107E-03     3.84687769E-03    -7.48148254E-03     7.68857729E-03
    -3.97907697E-03     9.34691921E-04    -4.55395099E-05    -9.01894569E-06
 JX -1.23465245E-01    -2.34986377E-02    -5.20122852E-02     1.02835846E-01
    -8.26250928E-02     3.15320400E-02    -2.75853986E-03    -6.89235982E-04
 Jf -3.67326010E-04    -5.48128914E-04    -1.34777495E-03     7.11867675E-04
     2.56460592E-04    -1.75610702E-04     3.87809772E-04    -4.41236115E-03
    -9.75084759E-06    -6.46664188E-04     2.00935453E-03     7.59995388E-05
    -3.27555202E-03    -3.91034376E-04     4.10403475E-03    -2.89312742E-05
    -1.92325107E-04     8.89734908E-05     1.66747327E-04    -8.63445299E-04
     6.78986126E-04     3.63031774E-04     4.79499297E-05    -4.53341838E-04
    -1.35031735E-04     1.46833168E-04    -5.08771694E-04    -5.05742745E-03
     3.98990414E-03     8.57229926E-03    -5.66919865E-03     2.36030070E-03
     4.92209321E-03     3.20435007E-03    -1.28981474E-03    -4.32617046E-05
     2.65228254E-03    -4.88399619E-04    -1.91865920E-03     6.56735759E-04
    -1.30409741E-03     1.74952860E-03    -1.13608689E-03     2.18453514E-03
    -3.12600509E-03     1.17180049E-03     4.30981963E-03    -8.37937010E-04
    -2.71606025E-05    -6.04559224E-04    -6.78653902E-05     1.98197638E-04

 Rejected step:
 Variance  :   5.035202E+00 ->   5.405715E+00
 Energy    :  -1.290870E+02 ->  -1.291452E+02

 Current parameters:
 Ju  1.21619277E-03     1.30738562E-03    -2.07693758E-03     1.66845829E-03
    -3.49145398E-05    -4.57473872E-04     1.93392899E-04    -2.62901579E-05
     6.39259502E-03     3.86957883E-03    -7.41028568E-03     7.43340695E-03
    -3.67171087E-03     7.60346906E-04     1.26622898E-06    -1.38399387E-05
 JX -1.23016159E-01    -2.37406817E-02    -4.95809794E-02     9.89302008E-02
    -7.77659562E-02     2.80891377E-02    -1.43607764E-03    -9.04350994E-04
 Jf -3.62947695E-04    -5.70095099E-04    -1.29926436E-03     7.17680195E-04
     1.32723445E-04    -9.26202126E-05     3.69625022E-04    -4.01219250E-03
    -1.94830115E-05    -6.02961372E-04     1.89784726E-03     2.09445945E-05
    -3.05130297E-03    -3.42279909E-04     3.61954333E-03     7.40936570E-05
    -2.41463434E-04     8.49144596E-05     1.70117514E-04    -8.28989812E-04
     6.29401611E-04     3.35019169E-04     4.27936161E-05    -3.59506611E-04
    -1.60124258E-04     1.59266797E-04    -5.03860620E-04    -4.99331775E-03
     3.91368829E-03     8.44038505E-03    -5.55026632E-03     2.30192248E-03
     4.83364367E-03     3.06103317E-03    -1.28399798E-03    -2.53734319E-05
     2.51756980E-03    -4.83970508E-04    -1.73642331E-03     5.33613478E-04
    -1.32546783E-03     1.74580396E-03    -1.10622099E-03     2.14474523E-03
    -3.02706491E-03     1.14176191E-03     4.01434891E-03    -6.92085418E-04
    -3.11355978E-05    -7.20337574E-04    -4.50282580E-05     1.86401337E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   5.035202E+00 ->   4.566053E+00
           Unreweighted mean energy (a.u.)  :  -1.290870E+02 ->  -1.290274E+02


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 11
 NL2SOL iteration     : 6

 Current parameters:
 Ju  1.26910501E-03     1.31159983E-03    -2.17044984E-03     1.75780893E-03
    -2.53976607E-05    -5.06552444E-04     2.15471379E-04    -2.92936701E-05
     6.32389118E-03     3.83681827E-03    -7.50786021E-03     7.79376044E-03
    -4.10962958E-03     1.00939293E-03    -6.56200651E-05    -6.98715995E-06
 JX -1.24312934E-01    -2.50112796E-02    -5.33703961E-02     1.03683186E-01
    -8.42841986E-02     3.35099349E-02    -3.81190405E-03    -4.96039487E-04
 Jf -3.71718385E-04    -5.39574351E-04    -1.47671320E-03     6.94481008E-04
     2.98276672E-04    -2.14729033E-04     3.89803836E-04    -4.55327009E-03
    -6.25589484E-06    -6.62518933E-04     2.06166312E-03     7.78014710E-05
    -3.36931310E-03    -4.10959041E-04     4.28232876E-03    -6.57391819E-05
    -1.67553669E-04     8.56925824E-05     1.69270563E-04    -8.81662164E-04
     7.13421611E-04     3.67742010E-04     5.22058746E-05    -4.81550293E-04
    -1.28435566E-04     1.41666325E-04    -5.14628235E-04    -5.09215019E-03
     4.02100143E-03     8.65101863E-03    -5.73312667E-03     2.38646391E-03
     4.96765885E-03     3.25754628E-03    -1.29134754E-03    -5.15868386E-05
     2.71625428E-03    -4.89080651E-04    -2.00000413E-03     7.08586526E-04
    -1.28986014E-03     1.75767467E-03    -1.15466514E-03     2.20285957E-03
    -3.17171081E-03     1.18514620E-03     4.44208520E-03    -9.02397498E-04
    -2.49083578E-05    -5.56382126E-04    -7.92684472E-05     2.05114024E-04

 Rejected step:
 Variance  :   4.566053E+00 ->   4.825446E+00
 Energy    :  -1.290274E+02 ->  -1.290670E+02

 Current parameters:
 Ju  1.27503834E-03     1.30626792E-03    -2.12430274E-03     1.70642866E-03
    -3.25000094E-05    -4.78325136E-04     2.03520731E-04    -2.77424450E-05
     6.34848023E-03     3.85284510E-03    -7.44212840E-03     7.57631120E-03
    -3.85329906E-03     8.64478676E-04    -2.65300482E-05    -1.10482261E-05
 JX -1.23991426E-01    -2.52169672E-02    -5.13955201E-02     1.00472086E-01
    -8.01861376E-02     3.05709588E-02    -2.68880707E-03    -6.76510008E-04
 Jf -3.67925307E-04    -5.60728130E-04    -1.43608874E-03     7.07957906E-04
     1.91988363E-04    -1.43722304E-04     3.78672197E-04    -4.22802858E-03
    -1.44014571E-05    -6.27019172E-04     1.97350746E-03     3.04151097E-05
    -3.18805766E-03    -3.72174656E-04     3.88852310E-03     2.03072764E-05
    -2.09095237E-04     8.28691272E-05     1.70767803E-04    -8.53528779E-04
     6.76508560E-04     3.44435706E-04     4.82799054E-05    -4.05794614E-04
    -1.49318013E-04     1.52238263E-04    -5.11072947E-04    -5.04490809E-03
     3.96060056E-03     8.55891862E-03    -5.64308902E-03     2.34228302E-03
     4.90230844E-03     3.13574200E-03    -1.28689868E-03    -3.83500526E-05
     2.61343812E-03    -4.82990678E-04    -1.85561939E-03     6.05991821E-04
    -1.31062450E-03     1.76180949E-03    -1.13460545E-03     2.17287735E-03
    -3.09611381E-03     1.16240459E-03     4.20680052E-03    -7.83450460E-04
    -2.78113294E-05    -6.51781337E-04    -6.21572829E-05     1.96780466E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   4.566053E+00 ->   4.236428E+00
           Unreweighted mean energy (a.u.)  :  -1.290274E+02 ->  -1.289817E+02


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 13
 NL2SOL iteration     : 7

 Current parameters:
 Ju  1.31251121E-03     1.31117759E-03    -2.19830736E-03     1.77751264E-03
    -2.28224475E-05    -5.18875797E-04     2.21383857E-04    -3.01412687E-05
     6.29523763E-03     3.82914780E-03    -7.53529298E-03     7.88985545E-03
    -4.22566741E-03     1.07558370E-03    -8.35212725E-05    -5.15394833E-06
 JX -1.24782874E-01    -2.59660612E-02    -5.44254589E-02     1.04564226E-01
    -8.58131145E-02     3.51673165E-02    -4.65245099E-03    -3.44680708E-04
 Jf -3.73585792E-04    -5.31472710E-04    -1.58247354E-03     6.84247194E-04
     3.32290979E-04    -2.45224350E-04     3.91421316E-04    -4.67431622E-03
    -3.45385486E-06    -6.75483186E-04     2.10344859E-03     8.24702575E-05
    -3.44875433E-03    -4.27481710E-04     4.44016989E-03    -9.89542836E-05
    -1.46711769E-04     8.36049839E-05     1.70652370E-04    -8.95909646E-04
     7.40569750E-04     3.72949080E-04     5.53735464E-05    -5.09238609E-04
    -1.21422734E-04     1.36940162E-04    -5.18551957E-04    -5.11799180E-03
     4.04722599E-03     8.70738772E-03    -5.78312076E-03     2.40750595E-03
     5.00228632E-03     3.30776728E-03    -1.29267916E-03    -5.81844812E-05
     2.76706890E-03    -4.90858837E-04    -2.06761390E-03     7.54882313E-04
    -1.27633690E-03     1.75992449E-03    -1.16783740E-03     2.21731431E-03
    -3.20824951E-03     1.19590541E-03     4.55288634E-03    -9.58042124E-04
    -2.32330070E-05    -5.14064849E-04    -8.80607626E-05     2.10202103E-04

 Rejected step:
 Variance  :   4.236428E+00 ->   4.428545E+00
 Energy    :  -1.289817E+02 ->  -1.290104E+02

 Current parameters:
 Ju  1.31786782E-03     1.30616225E-03    -2.16110937E-03     1.73621309E-03
    -2.95701010E-05    -4.95448508E-04     2.11615351E-04    -2.88848852E-05
     6.31571175E-03     3.84069113E-03    -7.47536748E-03     7.70217698E-03
    -4.00793522E-03     9.52876033E-04    -5.03303271E-05    -8.62141813E-06
 JX -1.24543394E-01    -2.61487965E-02    -5.27700184E-02     1.01875847E-01
    -8.23307327E-02     3.26513956E-02    -3.69505381E-03    -4.97167014E-04
 Jf -3.70202327E-04    -5.51217214E-04    -1.54790555E-03     7.00520437E-04
     2.40741578E-04    -1.84141987E-04     3.84673799E-04    -4.40408668E-03
    -1.03700986E-05    -6.46118959E-04     2.03200784E-03     4.09297227E-05
    -3.29871768E-03    -3.95862806E-04     4.11290708E-03    -2.61948396E-05
    -1.81992702E-04     8.15046735E-05     1.71245860E-04    -8.72620182E-04
     7.12263810E-04     3.53120782E-04     5.23230289E-05    -4.46370568E-04
    -1.39117319E-04     1.45983134E-04    -5.15872548E-04    -5.08158998E-03
     3.99762080E-03     8.63955406E-03    -5.71187879E-03     2.37248073E-03
     4.95183135E-03     3.20284671E-03    -1.28915701E-03    -4.80787223E-05
     2.68588284E-03    -4.84193161E-04    -1.95040841E-03     6.68175841E-04
    -1.29541339E-03     1.76764233E-03    -1.15370075E-03     2.19383043E-03
    -3.14831283E-03     1.17790500E-03     4.36051880E-03    -8.59035546E-04
    -2.54373042E-05    -5.93734208E-04    -7.48695862E-05     2.04105053E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   4.236428E+00 ->   4.008675E+00
           Unreweighted mean energy (a.u.)  :  -1.289817E+02 ->  -1.289476E+02


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 15
 NL2SOL iteration     : 8

 Current parameters:
 Ju  1.34373164E-03     1.31115826E-03    -2.21906263E-03     1.79240049E-03
    -1.99406903E-05    -5.29066881E-04     2.26127271E-04    -3.08109617E-05
     6.27318452E-03     3.82355541E-03    -7.56110351E-03     7.97358095E-03
    -4.32478340E-03     1.13193023E-03    -9.88088794E-05    -3.57708833E-06
 JX -1.25039478E-01    -2.65377289E-02    -5.52505842E-02     1.05398724E-01
    -8.71459967E-02     3.65204371E-02    -5.31571277E-03    -2.26467721E-04
 Jf -3.74343145E-04    -5.24713033E-04    -1.66867425E-03     6.79164442E-04
     3.58692499E-04    -2.68314014E-04     3.92827716E-04    -4.77471371E-03
    -1.21901315E-06    -6.85742939E-04     2.13618704E-03     8.81731571E-05
    -3.51398010E-03    -4.40789298E-04     4.57411537E-03    -1.27314069E-04
    -1.29813982E-04     8.23121774E-05     1.71297521E-04    -9.06892406E-04
     7.61679560E-04     3.77933760E-04     5.77116724E-05    -5.34379018E-04
    -1.14820855E-04     1.32876374E-04    -5.21273981E-04    -5.13738707E-03
     4.06895005E-03     8.74809903E-03    -5.82224215E-03     2.42427973E-03
     5.02865101E-03     3.35243311E-03    -1.29377349E-03    -6.33033372E-05
     2.80699958E-03    -4.93089422E-04    -2.12234408E-03     7.94380357E-04
    -1.26443998E-03     1.75916600E-03    -1.17723537E-03     2.22862197E-03
    -3.23716562E-03     1.20450514E-03     4.64346669E-03    -1.00448166E-03
    -2.19908935E-05    -4.78584250E-04    -9.47162152E-05     2.13909383E-04

 Rejected step:
 Variance  :   4.008675E+00 ->   4.152990E+00
 Energy    :  -1.289476E+02 ->  -1.289692E+02

 Current parameters:
 Ju  1.34866472E-03     1.30647452E-03    -2.18922149E-03     1.75927716E-03
    -2.63714136E-05    -5.09498396E-04     2.18098974E-04    -2.97884326E-05
     6.29054447E-03     3.83200329E-03    -7.50744656E-03     7.81171996E-03
    -4.13914915E-03     1.02757484E-03    -7.05333455E-05    -6.54220335E-06
 JX -1.24855921E-01    -2.67033677E-02    -5.38400540E-02     1.03138969E-01
    -8.41939820E-02     3.43759366E-02    -4.50195445E-03    -3.55268005E-04
 Jf -3.71255391E-04    -5.42732710E-04    -1.63909583E-03     6.95784115E-04
     2.80098639E-04    -2.15798984E-04     3.88879644E-04    -4.54830381E-03
    -7.14391761E-06    -6.61274551E-04     2.07761211E-03     5.16198071E-05
    -3.38867718E-03    -4.14773669E-04     4.30011448E-03    -6.57498244E-05
    -1.59649705E-04     8.06890854E-05     1.71442443E-04    -8.87528338E-04
     7.39664030E-04     3.60993067E-04     5.53201712E-05    -4.81724168E-04
    -1.29851696E-04     1.40576517E-04    -5.19217071E-04    -5.10862081E-03
     4.02759958E-03     8.69634190E-03    -5.76455672E-03     2.39583806E-03
     4.98869544E-03     3.26209963E-03    -1.29093627E-03    -5.54388753E-05
     2.74170616E-03    -4.86482235E-04    -2.02612478E-03     7.20920461E-04
    -1.28143284E-03     1.76819771E-03    -1.16691668E-03     2.20983300E-03
    -3.18871947E-03     1.18992831E-03     4.48438767E-03    -9.21505386E-04
    -2.37070286E-05    -5.45343899E-04    -8.43687129E-05     2.09339833E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   4.008675E+00 ->   3.852163E+00
           Unreweighted mean energy (a.u.)  :  -1.289476E+02 ->  -1.289226E+02


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 17
 NL2SOL iteration     : 9

 Current parameters:
 Ju  1.36581646E-03     1.31134897E-03    -2.23435570E-03     1.80351785E-03
    -1.70813634E-05    -5.37352885E-04     2.29888611E-04    -3.13353770E-05
     6.25609576E-03     3.81952009E-03    -7.58413299E-03     8.04463267E-03
    -4.40768370E-03     1.17891620E-03    -1.11579495E-04    -2.25371960E-06
 JX -1.25171734E-01    -2.68525636E-02    -5.58967254E-02     1.06152273E-01
    -8.82768439E-02     3.76088626E-02    -5.83420136E-03    -1.34743230E-04
 Jf -3.74607382E-04    -5.19403253E-04    -1.73868760E-03     6.77587477E-04
     3.78704669E-04    -2.85573011E-04     3.94115521E-04    -4.85660406E-03
     5.49057864E-07    -6.93755519E-04     2.16166039E-03     9.39912307E-05
    -3.56677972E-03    -4.51383030E-04     4.68550784E-03    -1.50912138E-04
    -1.16342911E-04     8.15592007E-05     1.71449126E-04    -9.15284388E-04
     7.78064209E-04     3.82417455E-04     5.94331988E-05    -5.56409783E-04
    -1.08913828E-04     1.29474023E-04    -5.23177037E-04    -5.15206275E-03
     4.08678659E-03     8.77783830E-03    -5.85294348E-03     2.43765566E-03
     5.04884558E-03     3.39089101E-03    -1.29465872E-03    -6.72674490E-05
     2.83833707E-03    -4.95384436E-04    -2.16615279E-03     8.27295582E-04
    -1.25446576E-03     1.75705397E-03    -1.18403741E-03     2.23747122E-03
    -3.26000815E-03     1.21136834E-03     4.71670204E-03    -1.04259558E-03
    -2.10646737E-05    -4.49441279E-04    -9.97541724E-05     2.16626405E-04

 Rejected step:
 Variance  :   3.852163E+00 ->   3.960165E+00
 Energy    :  -1.289226E+02 ->  -1.289390E+02

 Current parameters:
 Ju  1.37041228E-03     1.30694540E-03    -2.21049809E-03     1.77697695E-03
    -2.31113237E-05    -5.21001449E-04     2.23290558E-04    -3.05037501E-05
     6.27094086E-03     3.82579460E-03    -7.53692252E-03     7.90586183E-03
    -4.24983278E-03     1.09034934E-03    -8.75551634E-05    -4.77956226E-06
 JX -1.25028418E-01    -2.70040540E-02    -5.46842246E-02     1.04255226E-01
    -8.57890746E-02     3.57937745E-02    -5.14676655E-03    -2.43058765E-04
 Jf -3.71750441E-04    -5.35592460E-04    -1.71335037E-03     6.93350855E-04
     3.11568906E-04    -2.40546409E-04     3.91979110E-04    -4.66652452E-03
    -4.55609413E-06    -6.73313911E-04     2.11338009E-03     6.18846952E-05
    -3.46192556E-03    -4.29941766E-04     4.45591272E-03    -9.90187742E-05
    -1.41391382E-04     8.02784622E-05     1.71373030E-04    -8.99179444E-04
     7.60840302E-04     3.67993364E-04     5.75528707E-05    -5.12273239E-04
    -1.21638211E-04     1.35980968E-04    -5.21590868E-04    -5.12901019E-03
     4.05215377E-03     8.73740482E-03    -5.80570703E-03     2.41428855E-03
     5.01673666E-03     3.31355152E-03    -1.29235452E-03    -6.10684135E-05
     2.78530560E-03    -4.89196593E-04    -2.08681598E-03     7.65220190E-04
    -1.26925935E-03     1.76615501E-03    -1.17629302E-03     2.22226232E-03
    -3.22046670E-03     1.19943317E-03     4.58464473E-03    -9.73016867E-04
    -2.24241854E-05    -5.05328391E-04    -9.15427524E-05     2.13138584E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   3.852163E+00 ->   3.744558E+00
           Unreweighted mean energy (a.u.)  :  -1.289226E+02 ->  -1.289044E+02


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 1s]

 Optimization monitor :
 ----------------------
 Function evaluations : 19
 NL2SOL iteration     : 10

 Current parameters:
 Ju  1.38108916E-03     1.31165709E-03    -2.24552028E-03     1.81166039E-03
    -1.43399572E-05    -5.44050784E-04     2.32856603E-04    -3.17443080E-05
     6.24281870E-03     3.81659743E-03    -7.60405303E-03     8.10396500E-03
    -4.47616590E-03     1.21763914E-03    -1.22117265E-04    -1.15807100E-06
 JX -1.25231111E-01    -2.69999591E-02    -5.64020823E-02     1.06812716E-01
    -8.92231440E-02     3.84798943E-02    -6.23861349E-03    -6.36699154E-05
 Jf -3.74655836E-04    -5.15390633E-04    -1.79541841E-03     6.78304202E-04
     3.93613480E-04    -2.98379074E-04     3.95321174E-04    -4.92277124E-03
     1.94464340E-06    -6.99963768E-04     2.18144820E-03     9.94117268E-05
    -3.60920188E-03    -4.59785836E-04     4.77705063E-03    -1.70225496E-04
    -1.05717197E-04     8.11505457E-05     1.71294610E-04    -9.21676052E-04
     7.90819924E-04     3.86315183E-04     6.07045216E-05    -5.75319886E-04
    -1.03787867E-04     1.26675326E-04    -5.24510252E-04    -5.16325307E-03
     4.10135335E-03     8.79981472E-03    -5.87713372E-03     2.44835934E-03
     5.06441449E-03     3.42334805E-03    -1.29537168E-03    -7.03479641E-05
     2.86297105E-03    -4.97553926E-04    -2.20106610E-03     8.54360157E-04
    -1.24627824E-03     1.75446429E-03    -1.18903892E-03     2.24441324E-03
    -3.27806455E-03     1.21684611E-03     4.77560170E-03    -1.07358753E-03
    -2.03693611E-05    -4.25777624E-04    -1.03580026E-04     2.18636156E-04

 Rejected step:
 Variance  :   3.744558E+00 ->   3.824743E+00
 Energy    :  -1.289044E+02 ->  -1.289169E+02

 Current parameters:
 Ju  1.38540586E-03     1.30746823E-03    -2.22649517E-03     1.79042158E-03
    -1.99218516E-05    -5.30399044E-04     2.27443359E-04    -3.10698677E-05
     6.25557063E-03     3.82131977E-03    -7.56312816E-03     7.98583501E-03
    -4.34258014E-03     1.14279218E-03    -1.01798917E-04    -3.29818637E-06
 JX -1.25118006E-01    -2.71391052E-02    -5.53542315E-02     1.05224462E-01
    -8.71386686E-02     3.69530628E-02    -5.66102753E-03    -1.54379368E-04
 Jf -3.71988734E-04    -5.29764698E-04    -1.77372577E-03     6.92621311E-04
     3.36585592E-04    -2.59907203E-04     3.94347584E-04    -4.76330220E-03
    -2.47719563E-06    -6.82880625E-04     2.14156241E-03     7.13350493E-05
    -3.52155610E-03    -4.42142755E-04     4.58505832E-03    -1.26735798E-04
    -1.26561556E-04     8.01369272E-05     1.71106334E-04    -9.08292070E-04
     7.77330668E-04     3.74108318E-04     5.92258902E-05    -5.38424448E-04
    -1.14496501E-04     1.32124117E-04    -5.23292975E-04    -5.14463523E-03
     4.07233666E-03     8.76770200E-03    -5.83824853E-03     2.42905108E-03
     5.03838726E-03     3.35758778E-03    -1.29349442E-03    -6.54199087E-05
     2.81967011E-03    -4.91963018E-04    -2.13556597E-03     8.02126729E-04
    -1.25896478E-03     1.76298696E-03    -1.18309250E-03     2.23202396E-03
    -3.24563759E-03     1.20702608E-03     4.66592752E-03    -1.01536171E-03
    -2.14595770E-05    -4.72426207E-04    -9.70154625E-05     2.15936666E-04

 Accepted step:
    Unreweighted variance of energy (a.u.)  :   3.744558E+00 ->   3.670447E+00
           Unreweighted mean energy (a.u.)  :  -1.289044E+02 ->  -1.288911E+02


 Writing parameters to correlation.out.1.

 Computing derivatives.
 Done. [total CPU time: 2s]

 NL2SOL return code : 10
 Exceeded OPT_MAXITER iterations.

 Optimization halted: minimum not reached within target accuracy.

 Iterations           : 10
 Function evaluations : 31
 Variance reduced to  : 0.36704465E+01

 Writing parameters to correlation.out.1.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 2
 =========================================================


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  6.5300E-02
 Done. [total CPU time: 0s]

 Kinetic energy check performed.
  Geminals - gradient: optimal, Laplacian: optimal.
  Jastrow factor - gradient: optimal, Laplacian: optimal.
 End of report.

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  51.6078
 Acceptance ratio <levels 1-2>     (%)  =  49.8717
 Diffusion constant           (Bohr^2)  = 7.8833E-02
 Correlation time              (steps)  = 1.4725E+00 +- 4.6865E-02
 Efficiency               (au^-2 s^-1)  = 8.6905E+02
 No. of VMC steps per MPI process       = 5000

  Block average energies (au)

  Total energy                       (au) =        -128.866887155843
  Standard error                        +/-           0.013229828258

  Kinetic energy KEI (used in Total) (au) =         124.917302787756
  Standard error                        +/-           0.877195752115

  Kinetic energy TI                  (au) =         125.357024590708
  Standard error                        +/-           0.534814764030

  Kinetic energy FISQ                (au) =         125.796746393659
  Standard error                        +/-           0.589984974626

  Potential energy                   (au) =        -253.784189943598
  Standard error                        +/-           0.876296711357

  e-e interaction                    (au) =          52.730523995091
  Standard error                        +/-           0.067841431683

  e-n interaction                    (au) =        -306.514713938690
  Standard error                        +/-           0.896739694135

  Variance of local energy           (au) =           3.450196261078
  Standard error                        +/-           0.308273927207

  Maximum distance from origin       (au) =           5.366329151156


 Time taken in block    : : :        4.5300 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -128.866887155843 +/- 0.013229828258      No correction
 -128.866887155843 +/- 0.016053758456      Correlation time method
 -128.866887155843 +/- 0.016366377852      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 3.450196261078

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


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================
 PERFORMING OPTIMIZATION CALCULATION No. 2
 =========================================

 Energy minimization configuration
 =================================

 Energy minimization internal setup:
 ---------------------------------------------------
 Optimize                       :  energy
 Target function                :  energy + 3*error
 xi parameter for semiorthog.   :  1.000000
 Weights in corr. sampling      :  yes
 Matrix regularization          :  normalized basis
 H matrix manipulation          :  on
 ---------------------------------------------------

 There are 90 optimizable parameters.
 Will optimize all of them.

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 4
 Number of configurations per MPI process              : 5000
 Total number of configurations                        : 20000

 Stored VMC result suggests minimum energy of -136.29626742390502 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                90
 No. of configurations (C)      :             20000
 ---------------------------------------------------
 Configuration storage          :          1.14 MiB
 Vectors of size C              :           390 KiB
 Matrices of size P^2           :           388 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          1.90 MiB
 ---------------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 GP -5.00000000E-02     0.00000000E+00    -2.00000000E-02    -1.00000000E-02
     0.00000000E+00     0.00000000E+00     0.00000000E+00     0.00000000E+00
     0.00000000E+00     0.00000000E+00     0.00000000E+00 Ju  4.0000000E+00*
     1.38540586E-03     1.30746823E-03    -2.22649517E-03     1.79042158E-03
    -1.99218516E-05    -5.30399044E-04     2.27443359E-04    -3.10698677E-05
     6.25557063E-03     3.82131977E-03    -7.56312816E-03     7.98583501E-03
    -4.34258014E-03     1.14279218E-03    -1.01798917E-04    -3.29818637E-06
 JX  3.0000000E+00*    -1.25118006E-01    -2.71391052E-02    -5.53542315E-02
     1.05224462E-01    -8.71386686E-02     3.69530628E-02    -5.66102753E-03
    -1.54379368E-04 Jf  3.0000000E+00*    -3.71988734E-04    -5.29764698E-04
    -1.77372577E-03     6.92621311E-04     3.36585592E-04    -2.59907203E-04
     3.94347584E-04    -4.76330220E-03    -2.47719563E-06    -6.82880625E-04
     2.14156241E-03     7.13350493E-05    -3.52155610E-03    -4.42142755E-04
     4.58505832E-03    -1.26735798E-04    -1.26561556E-04     8.01369272E-05
     1.71106334E-04    -9.08292070E-04     7.77330668E-04     3.74108318E-04
     5.92258902E-05    -5.38424448E-04    -1.14496501E-04     1.32124117E-04
    -5.23292975E-04    -5.14463523E-03     4.07233666E-03     8.76770200E-03
    -5.83824853E-03     2.42905108E-03     5.03838726E-03     3.35758778E-03
    -1.29349442E-03    -6.54199087E-05     2.81967011E-03    -4.91963018E-04
    -2.13556597E-03     8.02126729E-04    -1.25896478E-03     1.76298696E-03
    -1.18309250E-03     2.23202396E-03    -3.24563759E-03     1.20702608E-03
     4.66592752E-03    -1.01536171E-03    -2.14595770E-05    -4.72426207E-04
    -9.70154625E-05     2.15936666E-04
    [*] : shallow parameters

                      Energy (a.u.) : -128.86688715584268
                       Error (a.u.) : 1.3133412918901018E-002
                    Variance (a.u.) : 3.4497306979671234

 Computing derivatives.
 Done. [total CPU time: 4s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 4s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 GP -6.52237020E-02    -1.31744437E-02    -2.25015755E-02    -1.34058996E-02
    -1.86132954E-02    -1.17198243E-02    -1.20933911E-02    -1.30338340E-02
     3.97516483E-03    -5.73464615E-03    -3.15419541E-03 Ju  3.99988696E+00
     1.38441645E-03     1.31217834E-03    -2.22484709E-03     1.79089317E-03
    -1.98043485E-05    -5.30376650E-04     2.27444703E-04    -3.10713869E-05
     6.25482586E-03     3.82416283E-03    -7.56199115E-03     7.98621057E-03
    -4.34246350E-03     1.14282592E-03    -1.01789938E-04    -3.29602175E-06
 JX  3.00003385E+00    -1.25138070E-01    -2.70494098E-02    -5.52949414E-02
     1.05252401E-01    -8.71280623E-02     3.69561053E-02    -5.66062777E-03
    -1.54636611E-04 Jf  2.99996264E+00    -3.71855064E-04    -5.30163287E-04
    -1.77422034E-03     6.90386489E-04     3.35618846E-04    -2.61340624E-04
     3.93848642E-04    -4.76363764E-03    -1.50213552E-06    -6.83106377E-04
     2.14127943E-03     7.09073262E-05    -3.52173262E-03    -4.42209472E-04
     4.58461124E-03    -1.26872501E-04    -1.26727810E-04     8.00969120E-05
     1.70953445E-04    -9.08622545E-04     7.77177807E-04     3.74052488E-04
     5.92057419E-05    -5.38573104E-04    -1.14536859E-04     1.32079737E-04
    -5.23191405E-04    -5.14490115E-03     4.07197192E-03     8.76588516E-03
    -5.83904004E-03     2.42783063E-03     5.03808278E-03     3.35718532E-03
    -1.29224698E-03    -6.55803206E-05     2.81942841E-03    -4.92301457E-04
    -2.13573163E-03     8.02065768E-04    -1.25943548E-03     1.76283495E-03
    -1.18329065E-03     2.23196649E-03    -3.24577049E-03     1.20660054E-03
     4.66577943E-03    -1.01541688E-03    -2.14815926E-05    -4.72603877E-04
    -9.70676842E-05     2.15873987E-04

                      Energy (a.u.) : -128.87280541894094
                       Error (a.u.) : 1.3202656121971532E-002
                    Variance (a.u.) : 3.4862025735006470

 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 4s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 5s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 GP -9.39044407E-02    -1.39889647E-02    -2.79900077E-02    -1.93393956E-02
    -1.94401829E-02    -1.27788065E-02    -2.28207108E-02    -1.48324486E-02
     6.58793959E-03    -9.54523597E-03    -1.21542564E-02 Ju  3.99976303E+00
     1.38332911E-03     1.31859552E-03    -2.22273794E-03     1.79144644E-03
    -1.96889507E-05    -5.30365640E-04     2.27438816E-04    -3.10762886E-05
     6.25401151E-03     3.82754998E-03    -7.56062975E-03     7.98665203E-03
    -4.34233044E-03     1.14286276E-03    -1.01780765E-04    -3.29404019E-06
 JX  3.00006572E+00    -1.25163431E-01    -2.69301723E-02    -5.52145099E-02
     1.05289452E-01    -8.71147739E-02     3.69593653E-02    -5.66062767E-03
    -1.55279135E-04 Jf  2.99991748E+00    -3.71682375E-04    -5.30725582E-04
    -1.77492186E-03     6.87492676E-04     3.34348007E-04    -2.63232049E-04
     3.93113992E-04    -4.76410150E-03     3.12246927E-07    -6.83385235E-04
     2.14090430E-03     7.03163004E-05    -3.52193869E-03    -4.42291364E-04
     4.58406776E-03    -1.27034204E-04    -1.26919555E-04     8.02540589E-05
     1.70750392E-04    -9.08989791E-04     7.77009779E-04     3.73985041E-04
     5.91839936E-05    -5.38743488E-04    -1.14580357E-04     1.32034813E-04
    -5.23063785E-04    -5.14526411E-03     4.07146818E-03     8.76347274E-03
    -5.84010647E-03     2.42616830E-03     5.03765215E-03     3.35660654E-03
    -1.29004256E-03    -6.57675687E-05     2.81910827E-03    -4.92760744E-04
    -2.13593730E-03     8.01988565E-04    -1.26005490E-03     1.76263531E-03
    -1.18355119E-03     2.23206818E-03    -3.24594731E-03     1.20605040E-03
     4.66559951E-03    -1.01548751E-03    -2.15086099E-05    -4.72836511E-04
    -9.71353263E-05     2.15793393E-04

                      Energy (a.u.) : -128.87912703569043
                       Error (a.u.) : 1.3312984599050505E-002
                    Variance (a.u.) : 3.5447111786911192

 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 4s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 7s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 GP -1.94199358E-01    -2.98659118E-02    -5.75875576E-02    -3.08838347E-02
    -1.67477538E-02    -2.19099926E-02    -3.96109546E-02    -8.73142637E-03
     9.48548427E-03    -1.08779006E-02    -2.44297752E-02 Ju  3.99984553E+00
     1.38406653E-03     1.34186980E-03    -2.21732504E-03     1.79195720E-03
    -2.00273330E-05    -5.30657292E-04     2.27286196E-04    -3.11421696E-05
     6.25460337E-03     3.82853126E-03    -7.55925176E-03     7.98710220E-03
    -4.34221956E-03     1.14288202E-03    -1.01779830E-04    -3.29478399E-06
 JX  2.99998901E+00    -1.25216646E-01    -2.66324220E-02    -5.49455120E-02
     1.05402885E-01    -8.70866861E-02     3.69566830E-02    -5.66928602E-03
    -1.62147853E-04 Jf  2.99981790E+00    -3.71220447E-04    -5.32757346E-04
    -1.77795522E-03     6.82371002E-04     3.31298971E-04    -2.68210103E-04
     3.89732628E-04    -4.76472529E-03     1.47266962E-05    -6.83637543E-04
     2.13986148E-03     6.80857080E-05    -3.52202168E-03    -4.42417464E-04
     4.58371242E-03    -1.27051709E-04    -1.26834414E-04     8.50144890E-05
     1.70156925E-04    -9.08463568E-04     7.77113162E-04     3.73915098E-04
     5.92137999E-05    -5.38627883E-04    -1.14485526E-04     1.32207902E-04
    -5.22811099E-04    -5.14622278E-03     4.06963058E-03     8.75765466E-03
    -5.84329387E-03     2.42055219E-03     5.03617726E-03     3.35480912E-03
    -1.27429285E-03    -6.55911988E-05     2.81825094E-03    -4.94272303E-04
    -2.13632627E-03     8.01815677E-04    -1.26168548E-03     1.76209130E-03
    -1.18429208E-03     2.23594203E-03    -3.24645727E-03     1.20475233E-03
     4.66526572E-03    -1.01565624E-03    -2.15560908E-05    -4.73460907E-04
    -9.73091194E-05     2.15592510E-04

                      Energy (a.u.) : -128.88918054728910
                       Error (a.u.) : 1.3642124985674704E-002
                    Variance (a.u.) : 3.7221514824954003

 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 4s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 7s]

 Optimization monitor :
 ----------------------
 After iteration : 4
 Parameters:
 GP -3.08575987E-01    -8.90367207E-02    -6.14539646E-02    -1.43664559E-02
    -1.33750605E-02    -1.75054678E-02    -8.41828522E-05     3.11079449E-03
     6.23174839E-03     1.27024387E-04     3.99732058E-03 Ju  4.01629597E+00
     1.66848187E-03     1.61251236E-03    -2.21175644E-03     1.78715166E-03
    -2.05993167E-05    -5.30465951E-04     2.27412986E-04    -3.10413041E-05
     6.41532294E-03     3.40679146E-03    -7.46164406E-03     8.02387023E-03
    -4.33652754E-03     1.14171683E-03    -1.02312156E-04    -2.71718347E-06
 JX  3.00599961E+00    -1.25914082E-01    -2.48469261E-02    -5.33006816E-02
     1.03600168E-01    -8.79169884E-02     3.69607224E-02    -5.59231594E-03
    -2.22132237E-04 Jf  2.99669627E+00    -3.58498146E-04    -5.45877940E-04
    -1.83477519E-03     7.85561413E-04     2.64026248E-04    -3.64927307E-04
     3.69782552E-04    -4.69595000E-03     4.62122798E-05    -6.57038606E-04
     2.14656671E-03     7.05147627E-05    -3.49841304E-03    -4.41736987E-04
     4.60396581E-03    -1.27071670E-04    -1.21521920E-04     5.95077801E-05
     1.66578023E-04    -9.28669357E-04     7.95227970E-04     3.74837266E-04
     5.84888770E-05    -5.41158184E-04    -1.14910234E-04     1.35976712E-04
    -5.17923032E-04    -5.16883171E-03     4.04647228E-03     8.83302568E-03
    -5.83387854E-03     2.41466166E-03     5.02362818E-03     3.38847001E-03
    -1.32298150E-03    -3.09068465E-05     2.82783197E-03    -4.91044299E-04
    -2.12808787E-03     8.01309033E-04    -1.25980102E-03     1.75867256E-03
    -1.18367750E-03     2.24417081E-03    -3.24620835E-03     1.19876277E-03
     4.66503069E-03    -1.01630455E-03    -2.19567904E-05    -4.75115564E-04
    -9.76646903E-05     2.17461371E-04

                      Energy (a.u.) : -128.89263061220305
                       Error (a.u.) : 1.3787574099526023E-002
                    Variance (a.u.) : 3.8019439909984163

 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 4s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 7s]

 Optimization monitor :
 ----------------------
 After iteration : 5
 Parameters:
 GP -3.58156206E-01    -9.30912641E-02    -3.98814463E-02    -1.03198242E-02
     3.54580625E-03    -1.07248162E-02    -1.36392007E-02     1.35377983E-03
     3.63331911E-03    -1.96728414E-03    -7.88430477E-03 Ju  4.01776873E+00
     1.68372570E-03     1.61820503E-03    -2.21488566E-03     1.78557083E-03
    -2.11636179E-05    -5.30664898E-04     2.27339445E-04    -3.10676565E-05
     6.42529641E-03     3.39449757E-03    -7.45678242E-03     8.02541894E-03
    -4.33645570E-03     1.14150199E-03    -1.02447834E-04    -2.75663166E-06
 JX  3.00607159E+00    -1.25919447E-01    -2.47485363E-02    -5.32286135E-02
     1.03539624E-01    -8.79338670E-02     3.69726829E-02    -5.58380873E-03
    -2.23074167E-04 Jf  2.99682113E+00    -3.58239507E-04    -5.46735008E-04
    -1.83711887E-03     7.88229188E-04     2.60217144E-04    -3.70888692E-04
     3.68958170E-04    -4.69216221E-03     4.71012308E-05    -6.56083047E-04
     2.14691423E-03     7.09198485E-05    -3.49747392E-03    -4.41764228E-04
     4.60475527E-03    -1.27212483E-04    -1.21601668E-04     5.80043523E-05
     1.66502594E-04    -9.29635189E-04     7.95990403E-04     3.74848778E-04
     5.84167253E-05    -5.41375304E-04    -1.15013033E-04     1.35978529E-04
    -5.17821648E-04    -5.17006565E-03     4.04543819E-03     8.83315974E-03
    -5.83439728E-03     2.41288702E-03     5.02316334E-03     3.39003737E-03
    -1.32650467E-03    -2.93464797E-05     2.82826262E-03    -4.90795197E-04
    -2.12782746E-03     8.01247205E-04    -1.25975181E-03     1.75853430E-03
    -1.18363968E-03     2.24488579E-03    -3.24614126E-03     1.19895312E-03
     4.66498755E-03    -1.01634826E-03    -2.19803262E-05    -4.75101059E-04
    -9.76376286E-05     2.17603636E-04

                      Energy (a.u.) : -128.89367418232035
                       Error (a.u.) : 1.3704278531555987E-002
                    Variance (a.u.) : 3.7561450014093261

 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 5s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 8s]

 Optimization monitor :
 ----------------------
 After iteration : 6
 Parameters:
 GP -4.13648127E-01    -7.75266587E-02    -1.76523803E-02    -6.28595924E-03
     4.91728098E-03    -6.97253112E-03    -1.07144120E-02     2.80951409E-03
     3.95202006E-03    -4.19718457E-04    -4.29603055E-03 Ju  4.02697190E+00
     1.83203525E-03     1.71724066E-03    -2.22282779E-03     1.78116332E-03
    -2.24670184E-05    -5.31145754E-04     2.27294295E-04    -3.08921743E-05
     6.51757606E-03     3.25702453E-03    -7.36992928E-03     8.04226153E-03
    -4.33850729E-03     1.13824598E-03    -1.03480517E-04    -2.35821391E-06
 JX  3.01413880E+00    -1.26279571E-01    -2.42717292E-02    -5.32846071E-02
     1.01670213E-01    -8.85139882E-02     3.71058067E-02    -5.47447418E-03
    -2.77428607E-04 Jf  2.99524734E+00    -3.53203642E-04    -5.50229510E-04
    -1.86697528E-03     8.57770268E-04     2.17205046E-04    -4.05382111E-04
     3.69041829E-04    -4.65213779E-03     5.28720027E-05    -6.44246802E-04
     2.14981488E-03     7.66113376E-05    -3.48751432E-03    -4.42251014E-04
     4.60465470E-03    -1.31426034E-04    -1.22350677E-04     3.79856691E-05
     1.65583179E-04    -9.38995326E-04     8.06562782E-04     3.75013884E-04
     5.78848098E-05    -5.45518249E-04    -1.15972276E-04     1.37668428E-04
    -5.15179755E-04    -5.19269664E-03     4.03777117E-03     8.86325815E-03
    -5.82443904E-03     2.41747607E-03     5.01932494E-03     3.39782005E-03
    -1.35173805E-03    -1.54690868E-05     2.83259168E-03    -4.84123578E-04
    -2.12686882E-03     8.00337681E-04    -1.26822367E-03     1.75425870E-03
    -1.18501170E-03     2.24368223E-03    -3.24413577E-03     1.19520963E-03
     4.66476316E-03    -1.01698227E-03    -2.20443669E-05    -4.75107457E-04
    -9.72408226E-05     2.19108278E-04

                      Energy (a.u.) : -128.89561202132847
                       Error (a.u.) : 1.3673776081515425E-002
                    Variance (a.u.) : 3.7394430465484669

 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 4s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 7s]

 Optimization monitor :
 ----------------------
 After iteration : 7
 Parameters:
 GP -4.43079406E-01    -7.50484239E-02    -1.93101681E-02    -6.30632956E-03
     4.45256920E-03    -5.67879271E-03    -8.22143128E-03     6.48603186E-04
     2.78417147E-03    -6.67716163E-04    -3.71396901E-03 Ju  4.03328637E+00
     1.93089410E-03     1.76830844E-03    -2.22697998E-03     1.77989856E-03
    -2.33211871E-05    -5.31837853E-04     2.27086451E-04    -3.07768863E-05
     6.59050898E-03     3.17511217E-03    -7.30087901E-03     8.05036087E-03
    -4.34250897E-03     1.13504951E-03    -1.04262451E-04    -1.85537312E-06
 JX  3.02294873E+00    -1.26600095E-01    -2.41333052E-02    -5.33367255E-02
     1.00131777E-01    -8.89574758E-02     3.72395381E-02    -5.37581143E-03
    -3.16957399E-04 Jf  2.99378444E+00    -3.51441823E-04    -5.50588955E-04
    -1.88881691E-03     9.16082720E-04     1.87842447E-04    -4.14671893E-04
     3.74499923E-04    -4.62712139E-03     5.61590905E-05    -6.38282888E-04
     2.14959313E-03     7.98335097E-05    -3.48218289E-03    -4.42849018E-04
     4.60044903E-03    -1.35421459E-04    -1.24452295E-04     2.73765979E-05
     1.64706991E-04    -9.43140062E-04     8.14569885E-04     3.75186328E-04
     5.77204670E-05    -5.47762620E-04    -1.16315328E-04     1.38900281E-04
    -5.13721511E-04    -5.21380403E-03     4.03302451E-03     8.88305966E-03
    -5.81619479E-03     2.41615697E-03     5.01854755E-03     3.40125835E-03
    -1.36970781E-03    -7.65858088E-06     2.83445083E-03    -4.78235943E-04
    -2.12795277E-03     7.99330668E-04    -1.27713775E-03     1.75049565E-03
    -1.18700924E-03     2.24567893E-03    -3.24214405E-03     1.19083399E-03
     4.66446767E-03    -1.01752801E-03    -2.20414181E-05    -4.73650074E-04
    -9.65553795E-05     2.20025743E-04

                      Energy (a.u.) : -128.89608756918264
                       Error (a.u.) : 1.3675223829727096E-002
                    Variance (a.u.) : 3.7402349358627167

 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 4s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 7s]

 Optimization monitor :
 ----------------------
 After iteration : 8
 Parameters:
 GP -4.68004316E-01    -6.44252072E-02    -1.37347520E-02    -5.00789924E-03
     3.38052210E-03    -4.97422266E-03    -7.02381663E-03     4.65351090E-04
     2.42399986E-03    -5.19665480E-04    -3.18989949E-03 Ju  4.03812359E+00
     2.00770430E-03     1.79742274E-03    -2.23213397E-03     1.78003128E-03
    -2.35666137E-05    -5.32374428E-04     2.26905566E-04    -3.06606759E-05
     6.65140591E-03     3.11012735E-03    -7.24356959E-03     8.05516394E-03
    -4.34638685E-03     1.13230160E-03    -1.04892018E-04    -1.38165207E-06
 JX  3.03135372E+00    -1.26897358E-01    -2.40949472E-02    -5.33176859E-02
     9.88681093E-02    -8.92892792E-02     3.73720809E-02    -5.28919698E-03
    -3.47495712E-04 Jf  2.99241692E+00    -3.51260184E-04    -5.50344555E-04
    -1.90557316E-03     9.64840499E-04     1.65310812E-04    -4.16567179E-04
     3.81589975E-04    -4.60932300E-03     5.74818203E-05    -6.35788722E-04
     2.14818480E-03     8.21815694E-05    -3.47906820E-03    -4.43425135E-04
     4.59573165E-03    -1.38777554E-04    -1.27363908E-04     2.18087918E-05
     1.63939645E-04    -9.45226355E-04     8.20684520E-04     3.75383669E-04
     5.77342242E-05    -5.48528305E-04    -1.16210780E-04     1.39775492E-04
    -5.12957125E-04    -5.23347174E-03     4.02943768E-03     8.89886167E-03
    -5.80910842E-03     2.41230139E-03     5.01977733E-03     3.40292468E-03
    -1.38389803E-03    -3.12476983E-06     2.83488528E-03    -4.72968863E-04
    -2.12988216E-03     7.98342607E-04    -1.28574436E-03     1.74717029E-03
    -1.18891221E-03     2.24915040E-03    -3.24021573E-03     1.18615239E-03
     4.66455970E-03    -1.01793724E-03    -2.19644145E-05    -4.71173898E-04
    -9.56858515E-05     2.20666853E-04

                      Energy (a.u.) : -128.89658483558614
                       Error (a.u.) : 1.3679941036692103E-002
                    Variance (a.u.) : 3.7428157353474520

 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 4s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 7s]

 Optimization monitor :
 ----------------------
 After iteration : 9
 Parameters:
 GP -4.89598975E-01    -6.31976435E-02    -1.24021377E-02    -4.24870529E-03
     3.41661957E-03    -4.17054921E-03    -5.79395694E-03    -8.72556308E-05
     2.25299959E-03    -5.06061432E-04    -2.74278970E-03 Ju  4.04751255E+00
     2.20750499E-03     1.80712970E-03    -2.26565414E-03     1.78222194E-03
    -2.26053916E-05    -5.33542404E-04     2.26414650E-04    -3.03081491E-05
     6.80977607E-03     2.96482116E-03    -7.10463470E-03     8.06039842E-03
    -4.35573230E-03     1.12611541E-03    -1.06290598E-04    -7.08686828E-08
 JX  3.04896472E+00    -1.27904145E-01    -2.45362257E-02    -5.29055557E-02
     9.59322477E-02    -8.99359569E-02     3.77243039E-02    -5.10283612E-03
    -4.02724927E-04 Jf  2.98804601E+00    -3.57148246E-04    -5.56363380E-04
    -1.93935301E-03     1.05947132E-03     1.17439478E-04    -4.08816553E-04
     4.04477387E-04    -4.57791133E-03     5.15796990E-05    -6.42253423E-04
     2.14065277E-03     8.76462454E-05    -3.47681644E-03    -4.45084969E-04
     4.58204724E-03    -1.46330337E-04    -1.40815558E-04     2.23014541E-05
     1.62208045E-04    -9.45361355E-04     8.30663593E-04     3.75870947E-04
     5.81387857E-05    -5.45716228E-04    -1.14082475E-04     1.41561194E-04
    -5.11609048E-04    -5.28910943E-03     4.02053111E-03     8.95052245E-03
    -5.78941306E-03     2.39485975E-03     5.03425943E-03     3.40509576E-03
    -1.42225225E-03     2.20154081E-06     2.83145913E-03    -4.59270519E-04
    -2.13881393E-03     7.95714236E-04    -1.31040373E-03     1.73856620E-03
    -1.19302893E-03     2.26859334E-03    -3.23427252E-03     1.16724506E-03
     4.66569530E-03    -1.01850954E-03    -2.12542538E-05    -4.59399191E-04
    -9.27133103E-05     2.20281898E-04

                      Energy (a.u.) : -128.89759219729859
                       Error (a.u.) : 1.3656584190431616E-002
                    Variance (a.u.) : 3.7300458350069348

 Writing parameters to correlation.out.2.

 Computing derivatives.
 Done. [total CPU time: 4s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 7s]

 Optimization monitor :
 ----------------------
 After iteration : 10
 Parameters:
 GP -5.65609345E-01    -3.51883832E-02     4.74478278E-04    -1.44645921E-03
     2.82848328E-03    -2.76276794E-03    -2.24489333E-03    -4.77589893E-04
     1.07346082E-03    -2.97107439E-04    -1.92028725E-03 Ju  4.05003965E+00
     3.54194109E-03     1.89567275E-03    -1.58375839E-03     1.15144505E-04
     7.26816535E-04    -3.77542885E-04     5.11243067E-05     6.83162378E-07
     8.11381551E-03     1.05607628E-03    -3.55153998E-03     5.58444944E-03
    -4.21765739E-03     1.79315489E-03    -4.22547711E-04     4.60120095E-05
 JX  3.12422793E+00    -1.47402205E-01    -3.95187928E-02    -4.80485934E-02
     9.01851215E-02    -1.45930234E-01     1.08047703E-01    -3.89348610E-02
     5.26771778E-03 Jf  3.06096931E+00    -3.31581259E-04    -1.06732419E-03
    -1.51953979E-03     4.32439134E-03    -1.60540046E-03     1.00220441E-03
     4.32935399E-04    -4.91897807E-03    -2.05921345E-04    -1.86453500E-05
     5.67112550E-04     1.44277885E-03    -3.60780146E-03    -4.43620771E-04
     6.10998472E-03    -5.98679633E-04    -2.54045880E-04     2.36765833E-04
    -3.34064522E-04     7.74656499E-05    -2.86479629E-04     1.16921863E-03
    -1.51749538E-04    -2.07356111E-03     4.30066789E-04    -2.36042352E-05
    -4.29037382E-04    -4.70453320E-03     1.89549610E-03     8.46290684E-03
    -3.54177146E-03     1.03909035E-03     4.61554669E-03    -3.87344811E-04
    -1.24665405E-03    -2.46319750E-04     2.65374524E-03    -1.35506217E-04
    -2.43304863E-03     3.94028568E-04     8.25238147E-04     4.66478183E-04
    -3.24646072E-04     1.75863422E-03    -2.12851212E-03     4.72921101E-04
     3.35569483E-03    -9.24410685E-04     7.33044564E-05     4.67084823E-04
    -2.05407363E-04     1.12948597E-04

                      Energy (a.u.) : -128.90600152284119
                       Error (a.u.) : 1.4234397944326960E-002
                    Variance (a.u.) : 4.0523616967491920

 Writing parameters to correlation.out.2.

 Exceeded maximum number of iterations.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 3
 =========================================================


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  6.1735E-02
 Done. [total CPU time: 0s]

 Kinetic energy check performed.
  Geminals - gradient: optimal, Laplacian: optimal.
  Jastrow factor - gradient: optimal, Laplacian: optimal.
 End of report.

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  52.0691
 Acceptance ratio <levels 1-2>     (%)  =  50.3253
 Diffusion constant           (Bohr^2)  = 7.5324E-02
 Correlation time              (steps)  = 1.3921E+00 +- 4.3771E-02
 Efficiency               (au^-2 s^-1)  = 8.1114E+02
 No. of VMC steps per MPI process       = 5000

  Block average energies (au)

  Total energy                       (au) =        -128.870984165332
  Standard error                        +/-           0.014753097450

  Kinetic energy KEI (used in Total) (au) =         130.716854049806
  Standard error                        +/-           0.978138009270

  Kinetic energy TI                  (au) =         128.985235159086
  Standard error                        +/-           0.591089604161

  Kinetic energy FISQ                (au) =         127.253616268366
  Standard error                        +/-           0.672994844960

  Potential energy                   (au) =        -259.587838215139
  Standard error                        +/-           0.977625368915

  e-e interaction                    (au) =          53.620318786725
  Standard error                        +/-           0.067818372281

  e-n interaction                    (au) =        -313.208157001864
  Standard error                        +/-           0.997778027213

  Variance of local energy           (au) =           4.373308449079
  Standard error                        +/-           0.589197808057

  Maximum distance from origin       (au) =           4.675078704797


 Time taken in block    : : :        4.0500 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -128.870984165332 +/- 0.014753097450      No correction
 -128.870984165332 +/- 0.017406770546      Correlation time method
 -128.870984165332 +/- 0.016959394779      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 4.373308449079

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


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================
 PERFORMING OPTIMIZATION CALCULATION No. 3
 =========================================

 Energy minimization configuration
 =================================

 Energy minimization internal setup:
 ---------------------------------------------------
 Optimize                       :  energy
 Target function                :  energy + 3*error
 xi parameter for semiorthog.   :  1.000000
 Weights in corr. sampling      :  yes
 Matrix regularization          :  normalized basis
 H matrix manipulation          :  on
 ---------------------------------------------------

 There are 90 optimizable parameters.
 Will optimize all of them.

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 4
 Number of configurations per MPI process              : 5000
 Total number of configurations                        : 20000

 Stored VMC result suggests minimum energy of -137.23554577932529 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                90
 No. of configurations (C)      :             20000
 ---------------------------------------------------
 Configuration storage          :          1.14 MiB
 Vectors of size C              :           390 KiB
 Matrices of size P^2           :           388 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          1.90 MiB
 ---------------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 GP -5.65609345E-01    -3.51883832E-02     4.74478278E-04    -1.44645921E-03
     2.82848328E-03    -2.76276794E-03    -2.24489333E-03    -4.77589893E-04
     1.07346082E-03    -2.97107439E-04    -1.92028725E-03 Ju  4.0500396E+00*
     3.54194109E-03     1.89567275E-03    -1.58375839E-03     1.15144505E-04
     7.26816535E-04    -3.77542885E-04     5.11243067E-05     6.83162378E-07
     8.11381551E-03     1.05607628E-03    -3.55153998E-03     5.58444944E-03
    -4.21765739E-03     1.79315489E-03    -4.22547711E-04     4.60120095E-05
 JX  3.1242279E+00*    -1.47402205E-01    -3.95187928E-02    -4.80485934E-02
     9.01851215E-02    -1.45930234E-01     1.08047703E-01    -3.89348610E-02
     5.26771778E-03 Jf  3.0609693E+00*    -3.31581259E-04    -1.06732419E-03
    -1.51953979E-03     4.32439134E-03    -1.60540046E-03     1.00220441E-03
     4.32935399E-04    -4.91897807E-03    -2.05921345E-04    -1.86453500E-05
     5.67112550E-04     1.44277885E-03    -3.60780146E-03    -4.43620771E-04
     6.10998472E-03    -5.98679633E-04    -2.54045880E-04     2.36765833E-04
    -3.34064522E-04     7.74656499E-05    -2.86479629E-04     1.16921863E-03
    -1.51749538E-04    -2.07356111E-03     4.30066789E-04    -2.36042352E-05
    -4.29037382E-04    -4.70453320E-03     1.89549610E-03     8.46290684E-03
    -3.54177146E-03     1.03909035E-03     4.61554669E-03    -3.87344811E-04
    -1.24665405E-03    -2.46319750E-04     2.65374524E-03    -1.35506217E-04
    -2.43304863E-03     3.94028568E-04     8.25238147E-04     4.66478183E-04
    -3.24646072E-04     1.75863422E-03    -2.12851212E-03     4.72921101E-04
     3.35569483E-03    -9.24410685E-04     7.33044564E-05     4.67084823E-04
    -2.05407363E-04     1.12948597E-04
    [*] : shallow parameters

                      Energy (a.u.) : -128.87098416533243
                       Error (a.u.) : 1.4786595597267596E-002
                    Variance (a.u.) : 4.3728681871426698

 Computing derivatives.
 Done. [total CPU time: 4s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 8s]

 Optimization monitor :
 ----------------------
 After iteration : 1
 Parameters:
 GP -3.26405898E-01    -1.86604694E-03    -2.07521454E-02    -1.16314801E-02
    -4.45138128E-03    -2.37675021E-03    -5.36153672E-03    -9.09919871E-03
     1.28497000E-03    -1.86389399E-03    -5.32190457E-03 Ju  4.04928580E+00
     3.54002680E-03     1.89941682E-03    -1.60580313E-03     1.05113917E-04
     7.22442473E-04    -3.79765061E-04     4.99845717E-05     1.54965728E-07
     8.07165555E-03     1.02292886E-03    -3.56343585E-03     5.57953319E-03
    -4.21901603E-03     1.79337153E-03    -4.21967978E-04     4.64850549E-05
 JX  3.13582929E+00    -1.47874634E-01    -3.97889178E-02    -4.81440783E-02
     9.02820008E-02    -1.45809799E-01     1.08118075E-01    -3.89189697E-02
     5.25336494E-03 Jf  3.05667114E+00    -3.28775548E-04    -1.07002406E-03
    -1.51868917E-03     4.33001175E-03    -1.59783890E-03     1.00661625E-03
     4.28672260E-04    -4.92861545E-03    -1.96953240E-04    -1.79001439E-05
     5.67971457E-04     1.44211358E-03    -3.60620113E-03    -4.42510857E-04
     6.11124616E-03    -5.97647439E-04    -2.52989824E-04     2.36428481E-04
    -3.34706019E-04     6.99834469E-05    -2.88265013E-04     1.16950158E-03
    -1.51100895E-04    -2.07451396E-03     4.30191126E-04    -2.33921051E-05
    -4.26537282E-04    -4.70613419E-03     1.89552045E-03     8.46396281E-03
    -3.53753693E-03     1.04342702E-03     4.61446494E-03    -3.78273695E-04
    -1.23822610E-03    -2.46332928E-04     2.65487075E-03    -1.34069546E-04
    -2.43146814E-03     3.94059561E-04     8.32634556E-04     4.68273677E-04
    -3.25259558E-04     1.75143441E-03    -2.12788263E-03     4.82989584E-04
     3.35778041E-03    -9.24005501E-04     7.33322780E-05     4.70266555E-04
    -2.04847276E-04     1.12481640E-04

                      Energy (a.u.) : -128.87753999350628
                       Error (a.u.) : 1.3823360837537057E-002
                    Variance (a.u.) : 3.8217060968950642

 Writing parameters to correlation.out.3.

 Computing derivatives.
 Done. [total CPU time: 4s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 8s]

 Optimization monitor :
 ----------------------
 After iteration : 2
 Parameters:
 GP -3.44938976E-01    -1.36288736E-03    -2.48460912E-02    -1.81227570E-02
    -6.74095006E-03     4.65046538E-03    -1.16884292E-02    -2.18016087E-02
     6.76915791E-03    -9.76459489E-03     4.86109547E-03 Ju  4.04924379E+00
     3.53957283E-03     1.89807606E-03    -1.60611057E-03     1.05065495E-04
     7.22450583E-04    -3.79751209E-04     4.99939590E-05     1.59957519E-07
     8.07129190E-03     1.02153164E-03    -3.56376136E-03     5.57946831E-03
    -4.21901854E-03     1.79338024E-03    -4.21960583E-04     4.64894248E-05
 JX  3.13597658E+00    -1.47877823E-01    -3.98059907E-02    -4.81524272E-02
     9.02782374E-02    -1.45811409E-01     1.08117387E-01    -3.89192801E-02
     5.25321410E-03 Jf  3.05661766E+00    -3.28753596E-04    -1.06988918E-03
    -1.51859102E-03     4.33030289E-03    -1.59773280E-03     1.00675315E-03
     4.28853421E-04    -4.92861109E-03    -1.96900523E-04    -1.77950932E-05
     5.68030564E-04     1.44220395E-03    -3.60617075E-03    -4.42496030E-04
     6.11130560E-03    -5.97627525E-04    -2.52964493E-04     2.36522165E-04
    -3.34672884E-04     7.00452893E-05    -2.88235444E-04     1.16951310E-03
    -1.51095042E-04    -2.07449129E-03     4.30198657E-04    -2.33827187E-05
    -4.26523198E-04    -4.70603337E-03     1.89560093E-03     8.46417929E-03
    -3.53745523E-03     1.04353571E-03     4.61460470E-03    -3.78248935E-04
    -1.23810719E-03    -2.46235853E-04     2.65492398E-03    -1.33988095E-04
    -2.43144207E-03     3.94072009E-04     8.32694163E-04     4.68293247E-04
    -3.25235162E-04     1.75153583E-03    -2.12785194E-03     4.83057876E-04
     3.35780639E-03    -9.23995127E-04     7.33371501E-05     4.70290949E-04
    -2.04839512E-04     1.12491084E-04

                      Energy (a.u.) : -128.87802646040257
                       Error (a.u.) : 1.3880898610753884E-002
                    Variance (a.u.) : 3.8535869248405823

 Writing parameters to correlation.out.3.

 Computing derivatives.
 Done. [total CPU time: 5s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.
  Succeeded.
 Done. [total CPU time: 8s]

 Optimization monitor :
 ----------------------
 After iteration : 3
 Parameters:
 GP -3.44943441E-01    -1.36429459E-03    -2.48470676E-02    -1.81233603E-02
    -6.74060129E-03     4.65150163E-03    -1.16886635E-02    -2.18035451E-02
     6.76959381E-03    -9.76572767E-03     4.86220153E-03 Ju  4.04924381E+00
     3.53957296E-03     1.89807677E-03    -1.60611042E-03     1.05065513E-04
     7.22450575E-04    -3.79751217E-04     4.99939541E-05     1.59955105E-07
     8.07129201E-03     1.02153230E-03    -3.56376122E-03     5.57946832E-03
    -4.21901855E-03     1.79338024E-03    -4.21960587E-04     4.64894227E-05
 JX  3.13597653E+00    -1.47877822E-01    -3.98059791E-02    -4.81524221E-02
     9.02782393E-02    -1.45811409E-01     1.08117387E-01    -3.89192801E-02
     5.25321404E-03 Jf  3.05661768E+00    -3.28753600E-04    -1.06988926E-03
    -1.51859108E-03     4.33030261E-03    -1.59773290E-03     1.00675303E-03
     4.28853317E-04    -4.92861116E-03    -1.96900560E-04    -1.77951573E-05
     5.68030527E-04     1.44220390E-03    -3.60617076E-03    -4.42496036E-04
     6.11130555E-03    -5.97627539E-04    -2.52964510E-04     2.36522089E-04
    -3.34672904E-04     7.00452377E-05    -2.88235456E-04     1.16951310E-03
    -1.51095044E-04    -2.07449131E-03     4.30198652E-04    -2.33827237E-05
    -4.26523200E-04    -4.70603344E-03     1.89560089E-03     8.46417908E-03
    -3.53745530E-03     1.04353562E-03     4.61460462E-03    -3.78248994E-04
    -1.23810724E-03    -2.46235909E-04     2.65492395E-03    -1.33988139E-04
    -2.43144208E-03     3.94072004E-04     8.32694127E-04     4.68293237E-04
    -3.25235175E-04     1.75153576E-03    -2.12785195E-03     4.83057837E-04
     3.35780638E-03    -9.23995131E-04     7.33371488E-05     4.70290937E-04
    -2.04839515E-04     1.12491080E-04

                      Energy (a.u.) : -128.87802664025693
                       Error (a.u.) : 1.3880940434912434E-002
                    Variance (a.u.) : 3.8536101471517399

 Writing parameters to correlation.out.3.

 Criterion for convergence satisfied.


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 4
 =========================================================


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

 Random number generator reset to state in config.in.

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  6.2666E-02
 Done. [total CPU time: 0s]

 Kinetic energy check performed.
  Geminals - gradient: optimal, Laplacian: optimal.
  Jastrow factor - gradient: optimal, Laplacian: optimal.
 End of report.

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  51.9382
 Acceptance ratio <levels 1-2>     (%)  =  50.1613
 Diffusion constant           (Bohr^2)  = 7.6173E-02
 Correlation time              (steps)  = 1.5010E+00 +- 4.6863E-02
 Efficiency               (au^-2 s^-1)  = 8.8201E+02
 No. of VMC steps per MPI process       = 5000

  Block average energies (au)

  Total energy                       (au) =        -128.892323178797
  Standard error                        +/-           0.013959135256

  Kinetic energy KEI (used in Total) (au) =         126.763262127931
  Standard error                        +/-           0.889172043937

  Kinetic energy TI                  (au) =         127.077113091086
  Standard error                        +/-           0.592801462890

  Kinetic energy FISQ                (au) =         127.390964054241
  Standard error                        +/-           0.767739974502

  Potential energy                   (au) =        -255.655585306728
  Standard error                        +/-           0.889028033424

  e-e interaction                    (au) =          53.536010299570
  Standard error                        +/-           0.068142330084

  e-n interaction                    (au) =        -309.191595606298
  Standard error                        +/-           0.909617640074

  Variance of local energy           (au) =           3.834132875095
  Standard error                        +/-           0.354548715741

  Maximum distance from origin       (au) =           4.814071716677


 Time taken in block    : : :        3.9400 s

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -128.892323178797 +/- 0.013959135256      No correction
 -128.892323178797 +/- 0.017102334590      Correlation time method
 -128.892323178797 +/- 0.015924623497      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 3.834132875095

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


 *     *     *     *     *     *     *     *     *     *     *     *

 =========================================
 PERFORMING OPTIMIZATION CALCULATION No. 4
 =========================================

 Energy minimization configuration
 =================================

 Energy minimization internal setup:
 ---------------------------------------------------
 Optimize                       :  energy
 Target function                :  energy + 3*error
 xi parameter for semiorthog.   :  1.000000
 Weights in corr. sampling      :  yes
 Matrix regularization          :  normalized basis
 H matrix manipulation          :  on
 ---------------------------------------------------

 There are 90 optimizable parameters.
 Will optimize all of them.

 Random number generator reset to state in config.in.

 Number of MPI processes                               : 4
 Number of configurations per MPI process              : 5000
 Total number of configurations                        : 20000

 Stored VMC result suggests minimum energy of -136.72596439304920 a.u.
 This minimum will be enforced.

 Optimization workspace:
 ---------------------------------------------------
 No. of variable parameters (P) :                90
 No. of configurations (C)      :             20000
 ---------------------------------------------------
 Configuration storage          :          1.14 MiB
 Vectors of size C              :           390 KiB
 Matrices of size P^2           :           388 KiB
 ---------------------------------------------------
 Total memory req. per MPI proc.:          1.90 MiB
 ---------------------------------------------------

 Optimization start
 ==================

 Optimization monitor :
 ----------------------
 Start of minimization process
 Parameters:
 GP -3.44943441E-01    -1.36429459E-03    -2.48470676E-02    -1.81233603E-02
    -6.74060129E-03     4.65150163E-03    -1.16886635E-02    -2.18035451E-02
     6.76959381E-03    -9.76572767E-03     4.86220153E-03 Ju  4.0492438E+00*
     3.53957296E-03     1.89807677E-03    -1.60611042E-03     1.05065513E-04
     7.22450575E-04    -3.79751217E-04     4.99939541E-05     1.59955105E-07
     8.07129201E-03     1.02153230E-03    -3.56376122E-03     5.57946832E-03
    -4.21901855E-03     1.79338024E-03    -4.21960587E-04     4.64894227E-05
 JX  3.1359765E+00*    -1.47877822E-01    -3.98059791E-02    -4.81524221E-02
     9.02782393E-02    -1.45811409E-01     1.08117387E-01    -3.89192801E-02
     5.25321404E-03 Jf  3.0566177E+00*    -3.28753600E-04    -1.06988926E-03
    -1.51859108E-03     4.33030261E-03    -1.59773290E-03     1.00675303E-03
     4.28853317E-04    -4.92861116E-03    -1.96900560E-04    -1.77951573E-05
     5.68030527E-04     1.44220390E-03    -3.60617076E-03    -4.42496036E-04
     6.11130555E-03    -5.97627539E-04    -2.52964510E-04     2.36522089E-04
    -3.34672904E-04     7.00452377E-05    -2.88235456E-04     1.16951310E-03
    -1.51095044E-04    -2.07449131E-03     4.30198652E-04    -2.33827237E-05
    -4.26523200E-04    -4.70603344E-03     1.89560089E-03     8.46417908E-03
    -3.53745530E-03     1.04353562E-03     4.61460462E-03    -3.78248994E-04
    -1.23810724E-03    -2.46235909E-04     2.65492395E-03    -1.33988139E-04
    -2.43144208E-03     3.94072004E-04     8.32694127E-04     4.68293237E-04
    -3.25235175E-04     1.75153576E-03    -2.12785195E-03     4.83057837E-04
     3.35780638E-03    -9.23995131E-04     7.33371488E-05     4.70290937E-04
    -2.04839515E-04     1.12491080E-04
    [*] : shallow parameters

                      Energy (a.u.) : -128.89232317879677
                       Error (a.u.) : 1.3848052059950770E-002
                    Variance (a.u.) : 3.8353709171021344

 Computing derivatives.
 Done. [total CPU time: 4s]

 Performing matrix algebra.
 Done. [total CPU time: 0s]

 Optimizing manipulation constant.

--Job's stderr--

--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 1 with PID 0 on node vladimir-kubuntu exited on signal 15 (Terminated).
--------------------------------------------------------------------------

Job finished: Вт 25 авг 2026 16:40:34 +07
