CASINO v2.13.619 [Mike Towler] (5 July 2017)
Running on vladimir-Kubuntu-16 [linuxpc-gnu-parallel.vladimir-Kubuntu-16]
Binary compiled in opt mode
Job started: Чт ноя  9 23:43:09 +07 2017
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                     The Cambridge Quantum Monte Carlo Code
                  CASINO v2.13.619 [Mike Towler] (5 July 2017)

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

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

                     CASINO web page: vallico.net/casinoqmc

                      Current contact: mdt26 at cam.ac.uk

 ------------------------------------------------------------------------------
 Started 2017/11/09 23:43:09.480

 Running in parallel using 4 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  3
 NED (num down spin electrons)            :  2
 RUNTYPE (type of run)                    :  vmc_opt
 PSI_S  (form for [anti]symmetrizing wfn) :  slater
 ATOM_BASIS_TYPE (atom-centred orb basis) :  gaussian
 INTERACTION (interaction type)           :  coulomb
 TESTRUN (read input data,print and stop) :  F
 PERIODIC                                 :  F
 COMPLEX_WF (complex Slater wave fn.)     :  F
 NEIGHPRINT (neighbour analysis)          :  0
 USE_JASTROW (use Jastrow factor)         :  T
 BACKFLOW (use backflow corrections)      :  F
 DBARRC (DBAR recalculation period)       :  100000
 USE_ORBMODS (use orbitals modifications) :  T
 CUSP_CORRECTION                          :  T
 MOLGSCREENING                            :  F
 NON_LOCAL_GRID (NL integration grid)     :  4
 E_OFFSET (energy offset)                 :  0.0000
 ESUPERCELL                               :  F
 GAUTOL  (Gaussian evaluation tolerance)  :  7.0
 SPARSE                                   :  F
 DIPOLE_MOMENT                            :  F
 CHECKPOINT (checkpointing level)         :  1
 CHECKPOINT_NCPU (chkpnt group size)      :  4
 CON_LOC (Dir to read/write config.*)     :  ./
 RELATIVISTIC                             :  F

 VMC/Energy minimization 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)                :  10000
 VMC_NCONFIG_WRITE (num configs to write) :  10000
 VMC_NBLOCK (num VMC blocks)              :  10
 VMC_EQUIL_NSTEP (num equil steps)        :  5000
 VMC_DECORR_PERIOD (length of inner loop) :  0 (automatic)
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 MAKEMOVIE                                :  F
 FORCES                                   :  F
 OPT_CYCLES (num optimization cycles)     :  9
 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)              :  T
 OPT_BACKFLOW (opt backflow params)       :  F
 OPT_FIXNL (fix nonlocal energy)          :  F
 OPT_MAXITER (max num iterations)         :  10
 VM_SMOOTH_LIMITS (smooth limiting)       :  T
 EMIN_XI_VALUE (xi parameter)             :  1.0

 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 : 2

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

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

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

 Initialize random number generator
 ==================================
 Generator                                 :  RANLUX
 RANLUX luxury level                       :  3
 p value                                   :  223
 Value of random seed on node 0            :  59081761

 Initialized with seed derived from timer.

 Reading correlation.data
 ========================
 Header:
   U: 8 CHI: 8 F: 3 3
 Version of correlation.data : 1
 A Jastrow factor is present in correlation.data.
 A MOLORBMODS data block is present in correlation.data.

 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: 3.0.1
 Method                                    :
 DFT functional                            :
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  No

 Total number of electrons                 :  5

 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 B     0.000    0.000    0.000
                             1-   1  s
                                         2.387E+04     1.212E-01
                                         3.575E+03     2.278E-01
                                         8.128E+02     3.930E-01
                                         2.297E+02     6.326E-01
                                         7.469E+01     9.372E-01
                                         2.681E+01     1.211E+00
                                         1.032E+01     1.243E+00
                                         4.178E+00     8.457E-01
                                         1.727E+00     2.435E-01
                             2-   2  s
                                         2.387E+04    -7.515E-02
                                         3.575E+03    -1.397E-01
                                         8.128E+02    -2.399E-01
                                         2.297E+02    -3.929E-01
                                         7.469E+01    -5.845E-01
                                         2.681E+01    -8.034E-01
                                         1.032E+01    -8.889E-01
                                         4.178E+00    -8.393E-01
                                         1.727E+00    -4.031E-01
                             3-   3  s
                                         4.704E-01     4.048E-01
                             4-   4  s
                                         1.896E-01     2.048E-01
                             5-   5  s
                                         7.394E-02     1.011E-01
                             6-   8  p
                                         2.226E+01     2.235E+00
                                         5.058E+00     2.285E+00
                                         1.487E+00     1.971E+00
                             9-  11  p
                                         5.071E-01     6.100E-01
                            12-  14  p
                                         1.812E-01     1.685E-01
                            15-  17  p
                                         6.463E-02     4.645E-02
                            18-  22  d
                                         1.110E+00     1.976E+00
                            23-  27  d
                                         4.020E-01     3.340E-01
                            28-  32  d
                                         1.450E-01     5.608E-02
                            33-  39  f
                                         8.820E-01     1.110E+00
                            40-  46  f
                                         3.110E-01     1.063E-01
                            47-  55  g
                                         6.730E-01     3.745E-01
 ------------------------------------------------------------------
 Single determinant :

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

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

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

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1   5   1         0.00000000     0.00000000     0.00000000


 Neighbour analysis of single atom not required.


 Modified molecular orbitals
 ===========================
 Reading molecular orbital information from correlation.data file.

 Title: Molecular orbital modifications for the b molecule


  Gaussian molecular orbital coefficients:

  No optimized coefficients supplied. Use the ones in gwfn.data.

   moc_1              (optimizable) :  9.923906752854000E-01
   moc_2              (optimizable) : -5.939927604595000E-04
   moc_3              (optimizable) :  1.708071984939000E-02
   moc_4              (optimizable) : -4.218254554756000E-03
   moc_5              (optimizable) :  1.357984692004000E-03
   moc_6              (optimizable) :  1.832214717375000E-16
   moc_7              (optimizable) : -1.648711504221000E-18
   moc_8              (optimizable) : -1.601228841431000E-18
   moc_9              (optimizable) : -6.487738374612000E-16
   moc_10             (optimizable) :  1.484099375117000E-18
   moc_11             (optimizable) : -1.829244555124000E-18
   moc_12             (optimizable) :  9.399500105394000E-16
   moc_13             (optimizable) : -3.024541568812000E-19
   moc_14             (optimizable) :  3.496993320981000E-18
   moc_15             (optimizable) : -5.663589819665000E-16
   moc_16             (optimizable) : -1.328153069792000E-18
   moc_17             (optimizable) : -1.153785083010000E-18
   moc_18             (optimizable) : -1.966679673146000E-04
   moc_19             (optimizable) : -5.075846806768299E-04
   moc_20             (optimizable) : -2.466069084238000E-04
   moc_21             (optimizable) :  4.024459798199000E-04
   moc_22             (optimizable) :  1.023755209620200E-03
   moc_23             (optimizable) : -1.481749858343000E-04
   moc_24             (optimizable) : -3.824280810079300E-04
   moc_25             (optimizable) : -1.858003418071800E-04
   moc_26             (optimizable) :  3.032137255560100E-04
   moc_27             (optimizable) :  7.713249734246500E-04
   moc_28             (optimizable) : -2.610674997690000E-05
   moc_29             (optimizable) : -6.737948605728101E-05
   moc_30             (optimizable) : -3.273591134674300E-05
   moc_31             (optimizable) :  5.342281473119000E-05
   moc_32             (optimizable) :  1.358987033501500E-04
   moc_33             (optimizable) : -3.148397416518000E-16
   moc_34             (optimizable) :  8.111549623512199E-17
   moc_35             (optimizable) :  4.607343510823200E-17
   moc_36             (optimizable) :  3.068517999211800E-18
   moc_37             (optimizable) : -3.822871367750300E-18
   moc_38             (optimizable) : -3.518405341953000E-19
   moc_39             (optimizable) :  2.986137521205900E-18
   moc_40             (optimizable) :  3.703864426102000E-16
   moc_41             (optimizable) :  1.426336413464300E-18
   moc_42             (optimizable) :  3.720964740941500E-17
   moc_43             (optimizable) : -1.685763632746700E-17
   moc_44             (optimizable) : -1.090476127091300E-17
   moc_45             (optimizable) : -1.080181699121600E-18
   moc_46             (optimizable) : -2.702324254315100E-18
   moc_47             (optimizable) :  3.722140827422000E-07
   moc_48             (optimizable) :  2.157567990738300E-07
   moc_49             (optimizable) :  1.048241293453500E-07
   moc_50             (optimizable) : -2.913053659418800E-08
   moc_51             (optimizable) : -3.705162269340000E-08
   moc_52             (optimizable) : -3.019358689221600E-09
   moc_53             (optimizable) : -1.389176473633000E-08
   moc_54             (optimizable) : -1.935508000647500E-09
   moc_55             (optimizable) :  7.969945672517500E-09
   moc_56             (optimizable) :  4.789552297655000E-04
   moc_57             (optimizable) :  3.337954253015000E-01
   moc_58             (optimizable) :  2.670334266605000E-01
   moc_59             (optimizable) :  6.080737464802000E-01
   moc_60             (optimizable) :  2.613548576293000E-01
   moc_61             (optimizable) :  2.132520579624000E-17
   moc_62             (optimizable) : -3.813282111483000E-17
   moc_63             (optimizable) : -5.246009350908000E-18
   moc_64             (optimizable) : -1.377993992321000E-16
   moc_65             (optimizable) : -1.267827437930000E-16
   moc_66             (optimizable) : -2.869586702280000E-17
   moc_67             (optimizable) :  2.252969724795000E-16
   moc_68             (optimizable) : -3.582784242336000E-17
   moc_69             (optimizable) :  5.487326342429000E-17
   moc_70             (optimizable) : -1.553076083234000E-16
   moc_71             (optimizable) : -1.414440951730000E-16
   moc_72             (optimizable) :  4.266295794305000E-17
   moc_73             (optimizable) : -1.685412502908000E-03
   moc_74             (optimizable) : -4.349918189628700E-03
   moc_75             (optimizable) : -2.113381125827900E-03
   moc_76             (optimizable) :  3.448896590202300E-03
   moc_77             (optimizable) :  8.773415705785900E-03
   moc_78             (optimizable) : -4.951881523914500E-03
   moc_79             (optimizable) : -1.278041992467400E-02
   moc_80             (optimizable) : -6.209288757316800E-03
   moc_81             (optimizable) :  1.013314389393400E-02
   moc_82             (optimizable) :  2.577702199577900E-02
   moc_83             (optimizable) : -7.187650551205000E-03
   moc_84             (optimizable) : -1.855076531870900E-02
   moc_85             (optimizable) : -9.012775945799301E-03
   moc_86             (optimizable) :  1.470824677825000E-02
   moc_87             (optimizable) :  3.741531882008200E-02
   moc_88             (optimizable) : -4.754478751443000E-17
   moc_89             (optimizable) : -2.466944428255100E-18
   moc_90             (optimizable) : -3.098701406239300E-18
   moc_91             (optimizable) :  1.787134783345500E-18
   moc_92             (optimizable) : -5.337427964126800E-18
   moc_93             (optimizable) : -4.681763579684600E-19
   moc_94             (optimizable) : -8.673167767687300E-19
   moc_95             (optimizable) :  4.738825363602000E-17
   moc_96             (optimizable) : -6.601269926530700E-18
   moc_97             (optimizable) :  1.768705756969400E-17
   moc_98             (optimizable) :  6.213316528676700E-18
   moc_99             (optimizable) :  1.351824917791600E-17
   moc_100            (optimizable) :  7.019628423631600E-19
   moc_101            (optimizable) :  1.396906290732900E-18
   moc_102            (optimizable) : -2.014106422742000E-05
   moc_103            (optimizable) : -1.167491930574900E-05
   moc_104            (optimizable) : -5.672187779979700E-06
   moc_105            (optimizable) :  1.576297653141700E-06
   moc_106            (optimizable) :  2.004918104672000E-06
   moc_107            (optimizable) :  1.633820386349200E-07
   moc_108            (optimizable) :  7.517038528648401E-07
   moc_109            (optimizable) :  1.047329997884200E-07
   moc_110            (optimizable) : -4.312655877936400E-07
   moc_111            (optimizable) :  3.783430452081000E-17
   moc_112            (optimizable) :  7.137581721671001E-17
   moc_113            (optimizable) :  2.212577805286000E-17
   moc_114            (optimizable) :  5.735130957521000E-17
   moc_115            (optimizable) :  5.390935661076000E-17
   moc_116            (optimizable) :  1.387025220940000E-01
   moc_117            (optimizable) :  6.738777121295000E-02
   moc_118            (optimizable) : -3.341130770294000E-02
   moc_119            (optimizable) :  2.952196799783000E-01
   moc_120            (optimizable) :  1.434306741623000E-01
   moc_121            (optimizable) : -7.111388760412000E-02
   moc_122            (optimizable) :  4.193902714105000E-01
   moc_123            (optimizable) :  2.037581957399000E-01
   moc_124            (optimizable) : -1.010246763454000E-01
   moc_125            (optimizable) :  2.162941976326000E-01
   moc_126            (optimizable) :  1.050852145077000E-01
   moc_127            (optimizable) : -5.210195207852000E-02
   moc_128            (optimizable) : -1.132816521341000E-17
   moc_129            (optimizable) :  2.003040200305500E-16
   moc_130            (optimizable) :  9.235507700542400E-17
   moc_131            (optimizable) :  1.430510413897000E-17
   moc_132            (optimizable) : -1.780143037625300E-17
   moc_133            (optimizable) : -3.063413916793000E-18
   moc_134            (optimizable) : -2.924477351003800E-16
   moc_135            (optimizable) : -1.608456382460300E-17
   moc_136            (optimizable) : -2.694019117525800E-17
   moc_137            (optimizable) : -1.310782364361100E-16
   moc_138            (optimizable) : -7.815392564090000E-17
   moc_139            (optimizable) :  1.210510151762800E-15
   moc_140            (optimizable) :  7.596729890331900E-16
   moc_141            (optimizable) :  1.587910745997100E-16
   moc_142            (optimizable) : -1.763508372822100E-16
   moc_143            (optimizable) :  1.365597733557000E-04
   moc_144            (optimizable) : -7.922209694110000E-05
   moc_145            (optimizable) : -3.848956965183200E-05
   moc_146            (optimizable) : -1.452160954613300E-05
   moc_147            (optimizable) : -1.847027158016300E-05
   moc_148            (optimizable) :  3.838588154938800E-06
   moc_149            (optimizable) :  1.766094797783900E-05
   moc_150            (optimizable) :  8.906063266817000E-04
   moc_151            (optimizable) : -5.166653014211100E-04
   moc_152            (optimizable) : -2.510186897359200E-04
   moc_153            (optimizable) : -9.470604801884300E-05
   moc_154            (optimizable) : -1.204581712477400E-04
   moc_155            (optimizable) :  2.503423423994000E-05
   moc_156            (optimizable) :  1.151799744726600E-04
   moc_157            (optimizable) : -9.749015718203001E-18
   moc_158            (optimizable) :  6.400577868564600E-18
   moc_159            (optimizable) : -9.524606285880700E-18
   moc_160            (optimizable) :  1.407434838021100E-18
   moc_161            (optimizable) : -8.698556735395700E-19
   moc_162            (optimizable) : -5.426500185214000E-19
   moc_163            (optimizable) :  4.571180706005200E-19
   moc_164            (optimizable) : -1.398736784492300E-21
   moc_165            (optimizable) : -3.359103722228800E-20
   moc_166            (optimizable) :  9.950574973681000E-01
   moc_167            (optimizable) :  6.281740689698000E-04
   moc_168            (optimizable) :  1.382804235644000E-02
   moc_169            (optimizable) : -3.705641735081000E-03
   moc_170            (optimizable) :  8.986490184567000E-04
   moc_171            (optimizable) :  1.824753459270000E-16
   moc_172            (optimizable) :  4.862563991441000E-19
   moc_173            (optimizable) :  1.475159706680000E-19
   moc_174            (optimizable) : -6.463856409912000E-16
   moc_175            (optimizable) : -4.223937995284000E-19
   moc_176            (optimizable) : -1.104581928329000E-18
   moc_177            (optimizable) :  9.357669615249001E-16
   moc_178            (optimizable) :  1.047815327428000E-18
   moc_179            (optimizable) :  7.119772449778000E-19
   moc_180            (optimizable) : -5.651875876983000E-16
   moc_181            (optimizable) : -9.485117252042000E-20
   moc_182            (optimizable) :  8.025904208304000E-20
   moc_183            (optimizable) :  2.485954508843500E-04
   moc_184            (optimizable) :  6.416054675650200E-04
   moc_185            (optimizable) :  3.117200878887800E-04
   moc_186            (optimizable) : -5.087063281452900E-04
   moc_187            (optimizable) : -1.294063759325000E-03
   moc_188            (optimizable) : -1.081166806915500E-04
   moc_189            (optimizable) : -2.790407194019800E-04
   moc_190            (optimizable) : -1.355702248772500E-04
   moc_191            (optimizable) :  2.212415370143300E-04
   moc_192            (optimizable) :  5.628014420121100E-04
   moc_193            (optimizable) :  4.149687759589500E-05
   moc_194            (optimizable) :  1.071002041383000E-04
   moc_195            (optimizable) :  5.203397838592300E-05
   moc_196            (optimizable) : -8.491597155992300E-05
   moc_197            (optimizable) : -2.160120195325300E-04
   moc_198            (optimizable) : -3.135177715664000E-16
   moc_199            (optimizable) :  8.113014791313200E-17
   moc_200            (optimizable) :  4.585071975275500E-17
   moc_201            (optimizable) :  3.145949101489500E-18
   moc_202            (optimizable) : -3.713559714594200E-18
   moc_203            (optimizable) : -3.417208723099500E-19
   moc_204            (optimizable) :  3.066449779755300E-18
   moc_205            (optimizable) :  3.688267601098000E-16
   moc_206            (optimizable) :  1.118125825308000E-18
   moc_207            (optimizable) :  3.758857094863100E-17
   moc_208            (optimizable) : -1.695217837099500E-17
   moc_209            (optimizable) : -1.107067136661200E-17
   moc_210            (optimizable) : -1.115272092423500E-18
   moc_211            (optimizable) : -2.823629333665500E-18
   moc_212            (optimizable) :  2.540554648249000E-07
   moc_213            (optimizable) :  1.472651820266800E-07
   moc_214            (optimizable) :  7.154788603068200E-08
   moc_215            (optimizable) : -1.988311005103200E-08
   moc_216            (optimizable) : -2.528965046016300E-08
   moc_217            (optimizable) : -2.060869306060300E-09
   moc_218            (optimizable) : -9.481847735869899E-09
   moc_219            (optimizable) : -1.321082603250700E-09
   moc_220            (optimizable) :  5.439900847448800E-09
   moc_221            (optimizable) : -5.426951887698000E-04
   moc_222            (optimizable) :  3.200089837684000E-01
   moc_223            (optimizable) :  2.544304787921000E-01
   moc_224            (optimizable) :  5.594164812064000E-01
   moc_225            (optimizable) :  3.245004093339000E-01
   moc_226            (optimizable) : -4.066397492300000E-18
   moc_227            (optimizable) :  5.216526376325000E-17
   moc_228            (optimizable) : -4.463682206724000E-17
   moc_229            (optimizable) : -1.692393840210000E-16
   moc_230            (optimizable) :  1.443067742446000E-16
   moc_231            (optimizable) : -1.045393185162000E-16
   moc_232            (optimizable) :  1.176213803142000E-16
   moc_233            (optimizable) :  1.002748237188000E-16
   moc_234            (optimizable) : -2.733927868715000E-16
   moc_235            (optimizable) : -1.929667287122000E-16
   moc_236            (optimizable) :  1.447514751656000E-16
   moc_237            (optimizable) : -8.205495878465000E-17
   moc_238            (optimizable) :  1.035048439989500E-03
   moc_239            (optimizable) :  2.671379295093800E-03
   moc_240            (optimizable) :  1.297873276063400E-03
   moc_241            (optimizable) : -2.118042352105300E-03
   moc_242            (optimizable) : -5.387945253137700E-03
   moc_243            (optimizable) :  5.117150913185000E-03
   moc_244            (optimizable) :  1.320696726820200E-02
   moc_245            (optimizable) :  6.416524212873000E-03
   moc_246            (optimizable) : -1.047133821370800E-02
   moc_247            (optimizable) : -2.663733178154800E-02
   moc_248            (optimizable) :  4.931852255264000E-03
   moc_249            (optimizable) :  1.272872652651600E-02
   moc_250            (optimizable) :  6.184173949832000E-03
   moc_251            (optimizable) : -1.009215750432300E-02
   moc_252            (optimizable) : -2.567276082836900E-02
   moc_253            (optimizable) : -4.258253184698000E-17
   moc_254            (optimizable) : -1.818504584163200E-18
   moc_255            (optimizable) : -5.442736011963000E-18
   moc_256            (optimizable) :  3.043533810304900E-18
   moc_257            (optimizable) : -4.403254520523500E-18
   moc_258            (optimizable) : -9.699492843285000E-19
   moc_259            (optimizable) : -2.238828799862500E-19
   moc_260            (optimizable) :  5.056119875171000E-17
   moc_261            (optimizable) :  5.939495250018600E-19
   moc_262            (optimizable) :  2.865079903169900E-17
   moc_263            (optimizable) : -1.697837384252900E-18
   moc_264            (optimizable) :  5.738491883300700E-18
   moc_265            (optimizable) :  2.825885115425300E-18
   moc_266            (optimizable) :  9.700897492463300E-20
   moc_267            (optimizable) :  8.409947845223001E-05
   moc_268            (optimizable) :  4.874890454081500E-05
   moc_269            (optimizable) :  2.368435683659200E-05
   moc_270            (optimizable) : -6.581866490688100E-06
   moc_271            (optimizable) : -8.371583372462599E-06
   moc_272            (optimizable) : -6.822054819613801E-07
   moc_273            (optimizable) : -3.138757514622800E-06
   moc_274            (optimizable) : -4.373154582757500E-07
   moc_275            (optimizable) :  1.800759697095000E-06
   moc_276            (optimizable) :  4.239524400384500E-03
   moc_277            (optimizable) : -6.718826297226400E-03
   moc_278            (optimizable) :  8.029982162015001E-06
   moc_279            (optimizable) : -4.623643732528100E-04
   moc_280            (optimizable) :  7.900169551012900E-04
   moc_281            (optimizable) :  1.650698258889200E-03
   moc_282            (optimizable) : -2.616037471866000E-03
   moc_283            (optimizable) : -3.918470463638000E-06
   moc_284            (optimizable) :  2.256244449220400E-04
   moc_285            (optimizable) : -3.855122760121200E-04
   moc_286            (optimizable) : -8.055073136980000E-04
   moc_287            (optimizable) :  1.276573311339200E-03
   moc_288            (optimizable) :  6.219676805112000E-16
   moc_289            (optimizable) :  1.475466356763600E-16
   moc_290            (optimizable) :  1.336836868745300E-15
   moc_291            (optimizable) :  2.881807534479700E-17
   moc_292            (optimizable) : -3.516763013612600E-16
   moc_293            (optimizable) : -3.063845300319800E-18
   moc_294            (optimizable) :  1.795279824401200E-16
   moc_295            (optimizable) : -1.348487319031000E-16
   moc_296            (optimizable) :  9.603180011667499E-17
   moc_297            (optimizable) : -1.070253608187500E-15
   moc_298            (optimizable) :  3.928895771754500E-18
   moc_299            (optimizable) :  1.304094949185800E-16
   moc_300            (optimizable) : -4.245566471463300E-18
   moc_301            (optimizable) : -9.626432466025900E-17
   moc_302            (optimizable) : -7.911454452933999E-03
   moc_303            (optimizable) :  2.200941176089000E-02
   moc_304            (optimizable) : -3.929068330463600E-02
   moc_305            (optimizable) : -1.344156463148200E-02
   moc_306            (optimizable) :  1.148865902745200E-02
   moc_307            (optimizable) : -7.850541915130601E-03
   moc_308            (optimizable) :  1.516039407841100E-03
   moc_309            (optimizable) :  5.980648174533200E-03
   moc_310            (optimizable) :  1.428278564111600E-03
   moc_311            (optimizable) : -4.455433328034000E-05
   moc_312            (optimizable) : -9.836803663828001E-05
   moc_313            (optimizable) : -6.311453771048000E-05
   moc_314            (optimizable) : -1.251425503137000E-04
   moc_315            (optimizable) : -2.002040160154000E-05
   moc_316            (optimizable) :  9.075902795652000E-16
   moc_317            (optimizable) : -7.069713486628000E-16
   moc_318            (optimizable) :  6.646266503908000E-15
   moc_319            (optimizable) : -1.311145620623000E-15
   moc_320            (optimizable) :  1.348745496530000E-15
   moc_321            (optimizable) : -8.036034070155001E-15
   moc_322            (optimizable) :  1.055565786984000E-15
   moc_323            (optimizable) : -1.716384663957000E-15
   moc_324            (optimizable) :  4.682567933757000E-15
   moc_325            (optimizable) : -4.703364807142000E-16
   moc_326            (optimizable) :  5.589061228008000E-16
   moc_327            (optimizable) : -1.713797335306000E-15
   moc_328            (optimizable) : -1.542867987843500E-03
   moc_329            (optimizable) : -3.982021915304400E-03
   moc_330            (optimizable) : -1.934640965244200E-03
   No. of free params    :  330


  No specification of MO coefficient optimization, so will use defaults:
   1) Coefficients smaller than an ad hoc (hard coded) tolerance set as fixed.
   2) Largest coefficient of each orbital set as fixed.
   3) Of remaining, smallest Norb-1 coefficients in each orbital set as fixed.
  Relaxing 101 of 330.


  Exponents of Gaussian primitives:

  No Gaussian exponents supplied. Use the ones in gwfn.data.

   expo_1             (optimizable) :  2.387000000000000E+04
   expo_2             (optimizable) :  3.575000000000000E+03
   expo_3             (optimizable) :  8.128000000000000E+02
   expo_4             (optimizable) :  2.297000000000000E+02
   expo_5             (optimizable) :  7.469000000000000E+01
   expo_6             (optimizable) :  2.681000000000000E+01
   expo_7             (optimizable) :  1.032000000000000E+01
   expo_8             (optimizable) :  4.178000000000000E+00
   expo_9             (optimizable) :  1.727000000000000E+00
   expo_10            (optimizable) :  2.387000000000000E+04
   expo_11            (optimizable) :  3.575000000000000E+03
   expo_12            (optimizable) :  8.128000000000000E+02
   expo_13            (optimizable) :  2.297000000000000E+02
   expo_14            (optimizable) :  7.469000000000000E+01
   expo_15            (optimizable) :  2.681000000000000E+01
   expo_16            (optimizable) :  1.032000000000000E+01
   expo_17            (optimizable) :  4.178000000000000E+00
   expo_18            (optimizable) :  1.727000000000000E+00
   expo_19            (optimizable) :  4.704000000000000E-01
   expo_20            (optimizable) :  1.896000000000000E-01
   expo_21            (optimizable) :  7.394000000000001E-02
   expo_22            (optimizable) :  2.226000000000000E+01
   expo_23            (optimizable) :  5.058000000000000E+00
   expo_24            (optimizable) :  1.487000000000000E+00
   expo_25            (optimizable) :  5.071000000000000E-01
   expo_26            (optimizable) :  1.812000000000000E-01
   expo_27            (optimizable) :  6.463000000000001E-02
   expo_28            (optimizable) :  1.110000000000000E+00
   expo_29            (optimizable) :  4.020000000000000E-01
   expo_30            (optimizable) :  1.450000000000000E-01
   expo_31            (optimizable) :  8.820000000000000E-01
   expo_32            (optimizable) :  3.110000000000000E-01
   expo_33            (optimizable) :  6.730000000000000E-01
   No. of free params     :  33


 ERROR : READ_GWFMOLORB
 Expecting e.g. "START GAUSSIAN MO COEFFICIENTS" in correlation.data.

 CASINO internal traceback:
  Problem detected at SETUP
  Called from MAIN

 ------------------------------------------------------------------------------

 Waiting for all nodes to exit.

 Done.

Job finished: Чт ноя  9 23:43:09 +07 2017
