
                           ***********************       
                           *  WELCOME TO SIMPLEX  *       
                           ***********************       
Reading from standard input...

*: ****************** Dump of input data file ****************************
numberofspecies 1
numberofparameters 12
systemlabel Pt
kindofsearch default_basis
propertyminimized energy
kindofmapping gaussian
tolerance 1.d-6
pressure 0.0 GPa
%block ChemicalSpeciesLabel
        1       78      Pt
%endblock ChemicalSpeciesLabel
%block PAO.Basis.Fixed
Pt   3    0
 n=6   0   2   E   0    0
   0       0
   1.0     1.0
 n=5   2   2   E   0    0
   0       0
   1.0     1.0
 n=6   1   1   E   0    0
   0
   1.0
%endblock PAO.Basis.Fixed
%block PAO.Basis.Maximum
Pt   3    0.30
 n=6   0   2   E   200.00   7.00
   8.00    6.00
   1.00    1.00
 n=5   2   2   E   200.00   5.00
   6.00    4.00
   1.00    1.00
 n=6   1   1   E   200.00   5.00
   6.00
   1.00
%endblock PAO.Basis.Maximum
%block PAO.Basis.Minimum
Pt   3   -0.30
 n=6   0   2   E     0.00   0.00
   6.00    2.50
   1.00    1.00
 n=5   2   2   E     0.00   0.00
   4.00    2.50
   1.00    1.00
 n=6   1   1   E     0.00   0.00
   4.00
   1.00
%endblock PAO.Basis.Minimum
%block PAO.Basis.Initial
Pt   3      0.00000
 n=6   0   2   E    45.06401     6.00000
   8.00000     6.00000
   1.00000     1.00000
 n=6   1   1   E   100.00000     0.00000
   6.00000
   1.00000
 n=5   2   2   E    73.29929     4.00000
   6.00000     3.00000
   1.00000     1.00000
%endblock PAO.Basis.Initial
%block PAO.Basis.displacements
Pt   3   +0.10
 n=6   0   2   E    50.00   0.50
  -0.50   -0.50
   1.00    1.00
 n=6   1   1   E    50.00   2.50
  -0.50
   1.00
 n=5   2   2   E    35.00   0.50
  -0.50   -0.50
   1.00    1.00
%endblock PAO.Basis.displacements
%block PAO.Basis.tolerances
Pt   3    0.00
 n=6   0   2   E     0.00   0.50
   1.50    1.50
   1.00    1.00
 n=5   2   2   E     0.00   0.50
   1.50    1.50
   1.00    1.00
 n=6   1   1   E     0.00   0.50
   0.50
   1.00
%endblock PAO.Basis.tolerances
*: ****************** End of input data file *****************************

redata: ****************** Simulation parameters ******************************
redata:
redata: The following are some of the parameters of the simulation.
redata: A complete list of the parameters used, including defect values,
redata: can be found in file out.fdf             
redata:
redata: -----------------------------------------------------------------------
redata: System Name:                                                            
redata: -----------------------------------------------------------------------
redata: System Label                     =     Pt                  
 NumberOfSpecies= 1
 -----------------------------------------------------
The following parameters where used in basis: minimum
%block PAO.Basis.minimum                
Pt    3   -0.300
n=6   0   2   E     0.00    0.00
    6.00    2.50
    1.00    1.00
n=6   1   1   E     0.00    0.00
    4.00
    1.00
n=5   2   2   E     0.00    0.00
    4.00    2.50
    1.00    1.00
%endblock PAO.Basis.minimum             
 -----------------------------------------------------
The following parameters where used in basis: maximum
%block PAO.Basis.maximum                
Pt    3    0.300
n=6   0   2   E   200.00    7.00
    8.00    6.00
    1.00    1.00
n=6   1   1   E   200.00    5.00
    6.00
    1.00
n=5   2   2   E   200.00    5.00
    6.00    4.00
    1.00    1.00
%endblock PAO.Basis.maximum             
 -----------------------------------------------------
The following parameters where used in basis: initial
%block PAO.Basis.initial                
Pt    3    0.000
n=6   0   2   E    45.06    6.00
    8.00    6.00
    1.00    1.00
n=6   1   1   E   100.00    0.00
    6.00
    1.00
n=5   2   2   E    73.30    4.00
    6.00    3.00
    1.00    1.00
%endblock PAO.Basis.initial             
 -----------------------------------------------------
The following parameters where used in basis: tolerances
%block PAO.Basis.tolerances             
Pt    3    0.000
n=6   0   2   E     0.00    0.50
    1.50    1.50
    1.00    1.00
n=6   1   1   E     0.00    0.50
    0.50
    1.00
n=5   2   2   E     0.00    0.50
    1.50    1.50
    1.00    1.00
%endblock PAO.Basis.tolerances          
 -----------------------------------------------------
The following parameters where used in basis: displacements
%block PAO.Basis.displacements          
Pt    3    0.100
n=6   0   2   E    50.00    0.50
   -0.50   -0.50
    1.00    1.00
n=6   1   1   E    50.00    2.50
   -0.50
    1.00
n=5   2   2   E    35.00    0.50
   -0.50   -0.50
    1.00    1.00
%endblock PAO.Basis.displacements       
 -----------------------------------------------------
The following parameters where used in basis: fixed
%block PAO.Basis.fixed                  
Pt    3    0.000
n=6   0   2   E     0.00    0.00
    0.00    0.00
    1.00    1.00
n=6   1   1   E     0.00    0.00
    0.00
    1.00
n=5   2   2   E     0.00    0.00
    0.00    0.00
    1.00    1.00
%endblock PAO.Basis.fixed               
 ----------------------------------------------------
 ---------------STARTING  CHECKS---------------------
   Checking Maximum Basis
   Checking Minimum Basis
   Checking Initial Basis
 ---------------CHECKS FINISHED----------------------
 ----------------------------------------------------
 
 ----------------------------------------------------
 ---------INITIAL CARTESIAN SIMPLEX SETUP------------
Number of parameters:12
Simplex size        :13
 ------------------FINISHED--------------------------
 ----------------------------------------------------
 ---------------------------------------
ENERGY =     -1221.54247
 ---------------------------------------
ENERGY =     -1221.55876
 ---------------------------------------
ENERGY =     -1221.59224
 ---------------------------------------
ENERGY =     -1221.54973
 ---------------------------------------
ENERGY =     -1221.57621
 ---------------------------------------
ENERGY =     -1221.50663
 ---------------------------------------
ENERGY =     -1222.01108
 ---------------------------------------
ENERGY =     -1221.51484
 ---------------------------------------
ENERGY =     -1221.55499
 ---------------------------------------
ENERGY =     -1221.60015
 ---------------------------------------
ENERGY =     -1221.49213
 ---------------------------------------
ENERGY =     -1221.41284
 ---------------------------------------
ENERGY =     -1221.57589
Beginning minimization with tolerance=0.0000010000
Amoeba: current tolerance=0.00048967
 ---------------------------------------
ENERGY =     -1221.74990
Amoeba: current tolerance=0.00042476
 ---------------------------------------
ENERGY =     -1221.42554
 ---------------------------------------
ENERGY =     -1221.54688
Amoeba: current tolerance=0.00041289
 ---------------------------------------
ENERGY =     -1221.87563
Amoeba: current tolerance=0.00040616
 ---------------------------------------
ENERGY =     -1221.63513
Amoeba: current tolerance=0.00038355
 ---------------------------------------
ENERGY =     -1221.72707
Amoeba: current tolerance=0.00037994
 ---------------------------------------
ENERGY =     -1221.71882
Amoeba: current tolerance=0.00037760
 ---------------------------------------
ENERGY =     -1221.74370
Amoeba: current tolerance=0.00037330
 ---------------------------------------
ENERGY =     -1221.81935
Amoeba: current tolerance=0.00037021
 ---------------------------------------
ENERGY =     -1221.85331
Amoeba: current tolerance=0.00035619
 ---------------------------------------
ENERGY =     -1221.89401
Amoeba: current tolerance=0.00035593
 ---------------------------------------
ENERGY =     -1221.94037
Amoeba: current tolerance=0.00034280
 ---------------------------------------
ENERGY =     -1221.98414
Amoeba: current tolerance=0.00033633
 ---------------------------------------
ENERGY =     -1222.01940
 ---------------------------------------
ENERGY =     -1222.00755
Amoeba: current tolerance=0.00031450
 ---------------------------------------
ENERGY =     -1221.96443
Amoeba: current tolerance=0.00024600
 ---------------------------------------
ENERGY =     -1222.01026
Amoeba: current tolerance=0.00023925
 ---------------------------------------
ENERGY =     -1222.05759
 ---------------------------------------
ENERGY =     -1222.11314
Amoeba: current tolerance=0.00030234
 ---------------------------------------
ENERGY =     -1222.06164
Amoeba: current tolerance=0.00029726
 ---------------------------------------
ENERGY =     -1222.06733
Amoeba: current tolerance=0.00024042
 ---------------------------------------
ENERGY =     -1222.07626
Amoeba: current tolerance=0.00021263
 ---------------------------------------
ENERGY =     -1222.08213
Amoeba: current tolerance=0.00019436
 ---------------------------------------
ENERGY =     -1222.07081
Amoeba: current tolerance=0.00017932
 ---------------------------------------
ENERGY =     -1222.08138
Amoeba: current tolerance=0.00014138
 ---------------------------------------
ENERGY =     -1222.08540
Amoeba: current tolerance=0.00012169
 ---------------------------------------
ENERGY =     -1222.08818
Amoeba: current tolerance=0.00010556
 ---------------------------------------
ENERGY =     -1222.08609
Amoeba: current tolerance=0.00008418
 ---------------------------------------
ENERGY =     -1222.08365
Amoeba: current tolerance=0.00008351
 ---------------------------------------
ENERGY =     -1222.09235
Amoeba: current tolerance=0.00007670
 ---------------------------------------
ENERGY =     -1222.07189
Amoeba: current tolerance=0.00004214
 ---------------------------------------
ENERGY =     -1222.07855
Amoeba: current tolerance=0.00003748
 ---------------------------------------
ENERGY =     -1222.09947
Amoeba: current tolerance=0.00003464
 ---------------------------------------
ENERGY =     -1222.06136
 ---------------------------------------
ENERGY =     -1222.08362
Amoeba: current tolerance=0.00003375
 ---------------------------------------
ENERGY =     -1222.05549
 ---------------------------------------
ENERGY =     -1222.09085
Amoeba: current tolerance=0.00003017
 ---------------------------------------
ENERGY =     -1222.09564
Amoeba: current tolerance=0.00002830
 ---------------------------------------
ENERGY =     -1222.09750
Amoeba: current tolerance=0.00002599
 ---------------------------------------
ENERGY =     -1222.11052
Amoeba: current tolerance=0.00002537
 ---------------------------------------
ENERGY =     -1222.10086
Amoeba: current tolerance=0.00002415
 ---------------------------------------
ENERGY =     -1222.11154
Amoeba: current tolerance=0.00002413
 ---------------------------------------
ENERGY =     -1222.11260
Amoeba: current tolerance=0.00002269
 ---------------------------------------
ENERGY =     -1222.11296
Amoeba: current tolerance=0.00002213
 ---------------------------------------
ENERGY =     -1222.11173
Amoeba: current tolerance=0.00002042
 ---------------------------------------
ENERGY =     -1222.11502
 ---------------------------------------
ENERGY =     -1222.09762
Amoeba: current tolerance=0.00001978
 ---------------------------------------
ENERGY =     -1222.12076
 ---------------------------------------
ENERGY =     -1222.11670
Amoeba: current tolerance=0.00002325
 ---------------------------------------
ENERGY =     -1222.12367
 ---------------------------------------
ENERGY =     -1222.12559
Amoeba: current tolerance=0.00002451
 ---------------------------------------
ENERGY =     -1222.11559
Amoeba: current tolerance=0.00002298
 ---------------------------------------
ENERGY =     -1222.10169
Amoeba: current tolerance=0.00002137
 ---------------------------------------
ENERGY =     -1222.12396
Amoeba: current tolerance=0.00002023
 ---------------------------------------
ENERGY =     -1222.12036
Amoeba: current tolerance=0.00001955
 ---------------------------------------
ENERGY =     -1222.09105
 ---------------------------------------
ENERGY =     -1222.11850
Amoeba: current tolerance=0.00001233
 ---------------------------------------
ENERGY =     -1222.12321
Amoeba: current tolerance=0.00001149
 ---------------------------------------
ENERGY =     -1222.10748
 ---------------------------------------
ENERGY =     -1222.12187
Amoeba: current tolerance=0.00001134
 ---------------------------------------
ENERGY =     -1222.12627
 ---------------------------------------
ENERGY =     -1222.09459
Amoeba: current tolerance=0.00001119
 ---------------------------------------
ENERGY =     -1222.12734
 ---------------------------------------
ENERGY =     -1222.11594
Amoeba: current tolerance=0.00001176
 ---------------------------------------
ENERGY =     -1222.11447
Amoeba: current tolerance=0.00001162
 ---------------------------------------
ENERGY =     -1222.10509
 ---------------------------------------
ENERGY =     -1222.12417
Amoeba: current tolerance=0.00001053
 ---------------------------------------
ENERGY =     -1222.11261
 ---------------------------------------
ENERGY =     -1222.12693
Amoeba: current tolerance=0.00001008
 ---------------------------------------
ENERGY =     -1222.10289
 ---------------------------------------
ENERGY =     -1222.12045
Amoeba: current tolerance=0.00000961
 ---------------------------------------
ENERGY =     -1222.11487
 ---------------------------------------
ENERGY =     -1222.12611
Amoeba: current tolerance=0.00000723
 ---------------------------------------
ENERGY =     -1222.10905
 ---------------------------------------
ENERGY =     -1222.12610
Amoeba: current tolerance=0.00000571
 ---------------------------------------
ENERGY =     -1222.12256
Amoeba: current tolerance=0.00000564
 ---------------------------------------
ENERGY =     -1222.12742
 ---------------------------------------
ENERGY =     -1222.11465
Amoeba: current tolerance=0.00000545
 ---------------------------------------
ENERGY =     -1222.12184
 ---------------------------------------
ENERGY =     -1222.12810
Amoeba: current tolerance=0.00000510
 ---------------------------------------
ENERGY =     -1222.11914
 ---------------------------------------
ENERGY =     -1222.12694
Amoeba: current tolerance=0.00000454
 ---------------------------------------
ENERGY =     -1222.11874
 ---------------------------------------
ENERGY =     -1222.12628
Amoeba: current tolerance=0.00000400
 ---------------------------------------
ENERGY =     -1222.11821
 ---------------------------------------
ENERGY =     -1222.12381
Amoeba: current tolerance=0.00000351
 ---------------------------------------
ENERGY =     -1222.12796
Amoeba: current tolerance=0.00000339
 ---------------------------------------
ENERGY =     -1222.11261
 ---------------------------------------
ENERGY =     -1222.12869
Amoeba: current tolerance=0.00000370
 ---------------------------------------
ENERGY =     -1222.12775
Amoeba: current tolerance=0.00000254
 ---------------------------------------
ENERGY =     -1222.12032
 ---------------------------------------
ENERGY =     -1222.12736
Amoeba: current tolerance=0.00000212
 ---------------------------------------
ENERGY =     -1222.12537
 ---------------------------------------
ENERGY =     -1222.12753
Amoeba: current tolerance=0.00000211
 ---------------------------------------
ENERGY =     -1222.12714
Amoeba: current tolerance=0.00000198
 ---------------------------------------
ENERGY =     -1222.12689
Amoeba: current tolerance=0.00000197
 ---------------------------------------
ENERGY =     -1222.12860
Amoeba: current tolerance=0.00000148
 ---------------------------------------
ENERGY =     -1222.12561
 ---------------------------------------
ENERGY =     -1222.12750
Amoeba: current tolerance=0.00000144
 ---------------------------------------
ENERGY =     -1222.12504
 ---------------------------------------
ENERGY =     -1222.12904
Amoeba: current tolerance=0.00000171
 ---------------------------------------
ENERGY =     -1222.12853
Amoeba: current tolerance=0.00000155
 ---------------------------------------
ENERGY =     -1222.12535
 ---------------------------------------
ENERGY =     -1222.12911
Amoeba: current tolerance=0.00000145
 ---------------------------------------
ENERGY =     -1222.12449
 ---------------------------------------
ENERGY =     -1222.12907
Amoeba: current tolerance=0.00000144
 ---------------------------------------
ENERGY =     -1222.13136
 ---------------------------------------
ENERGY =     -1222.13243
Amoeba: current tolerance=0.00000410
 ---------------------------------------
ENERGY =     -1222.12787
Amoeba: current tolerance=0.00000403
 ---------------------------------------
ENERGY =     -1222.12995
Amoeba: current tolerance=0.00000401
 ---------------------------------------
ENERGY =     -1222.12925
Amoeba: current tolerance=0.00000383
 ---------------------------------------
ENERGY =     -1222.12802
Amoeba: current tolerance=0.00000373
 ---------------------------------------
ENERGY =     -1222.12586
 ---------------------------------------
ENERGY =     -1222.12953
Amoeba: current tolerance=0.00000366
 ---------------------------------------
ENERGY =     -1222.12760
 ---------------------------------------
ENERGY =     -1222.12941
Amoeba: current tolerance=0.00000361
 ---------------------------------------
ENERGY =     -1222.12803
 ---------------------------------------
ENERGY =     -1222.12897
Amoeba: current tolerance=0.00000354
 ---------------------------------------
ENERGY =     -1222.13127
Amoeba: current tolerance=0.00000319
 ---------------------------------------
ENERGY =     -1222.13073
Amoeba: current tolerance=0.00000314
 ---------------------------------------
ENERGY =     -1222.13024
Amoeba: current tolerance=0.00000306
 ---------------------------------------
ENERGY =     -1222.12791
 ---------------------------------------
ENERGY =     -1222.13023
Amoeba: current tolerance=0.00000284
 ---------------------------------------
ENERGY =     -1222.13079
Amoeba: current tolerance=0.00000278
 ---------------------------------------
ENERGY =     -1222.13107
Amoeba: current tolerance=0.00000275
 ---------------------------------------
ENERGY =     -1222.13090
Amoeba: current tolerance=0.00000271
 ---------------------------------------
ENERGY =     -1222.13228
Amoeba: current tolerance=0.00000261
 ---------------------------------------
ENERGY =     -1222.12852
 ---------------------------------------
ENERGY =     -1222.13052
Amoeba: current tolerance=0.00000248
 ---------------------------------------
ENERGY =     -1222.13157
Amoeba: current tolerance=0.00000238
 ---------------------------------------
ENERGY =     -1222.13321
 ---------------------------------------
ENERGY =     -1222.13292
Amoeba: current tolerance=0.00000267
 ---------------------------------------
ENERGY =     -1222.13147
Amoeba: current tolerance=0.00000244
 ---------------------------------------
ENERGY =     -1222.13360
 ---------------------------------------
ENERGY =     -1222.11513
Amoeba: current tolerance=0.00000275
 ---------------------------------------
ENERGY =     -1222.13300
Amoeba: current tolerance=0.00000253
 ---------------------------------------
ENERGY =     -1222.12600
 ---------------------------------------
ENERGY =     -1222.13138
Amoeba: current tolerance=0.00000235
 ---------------------------------------
ENERGY =     -1222.13400
 ---------------------------------------
ENERGY =     -1222.13358
Amoeba: current tolerance=0.00000262
 ---------------------------------------
ENERGY =     -1222.13279
Amoeba: current tolerance=0.00000254
 ---------------------------------------
ENERGY =     -1222.13381
Amoeba: current tolerance=0.00000240
 ---------------------------------------
ENERGY =     -1222.13321
Amoeba: current tolerance=0.00000223
 ---------------------------------------
ENERGY =     -1222.12431
 ---------------------------------------
ENERGY =     -1222.13206
Amoeba: current tolerance=0.00000214
 ---------------------------------------
ENERGY =     -1222.12660
 ---------------------------------------
ENERGY =     -1222.13248
Amoeba: current tolerance=0.00000207
 ---------------------------------------
ENERGY =     -1222.13351
Amoeba: current tolerance=0.00000199
 ---------------------------------------
ENERGY =     -1222.13366
Amoeba: current tolerance=0.00000159
 ---------------------------------------
ENERGY =     -1222.13280
Amoeba: current tolerance=0.00000141
 ---------------------------------------
ENERGY =     -1222.13325
Amoeba: current tolerance=0.00000128
 ---------------------------------------
ENERGY =     -1222.13359
Amoeba: current tolerance=0.00000124
 ---------------------------------------
ENERGY =     -1222.13473
 ---------------------------------------
ENERGY =     -1222.11091
Amoeba: current tolerance=0.00000159
 ---------------------------------------
ENERGY =     -1222.13432
Amoeba: current tolerance=0.00000158
 ---------------------------------------
ENERGY =     -1222.13241
 ---------------------------------------
ENERGY =     -1222.13434
Amoeba: current tolerance=0.00000141
 ---------------------------------------
ENERGY =     -1222.13502
 ---------------------------------------
ENERGY =     -1222.13508
Amoeba: current tolerance=0.00000153
 ---------------------------------------
ENERGY =     -1222.13477
Amoeba: current tolerance=0.00000153
 ---------------------------------------
ENERGY =     -1222.13633
 ---------------------------------------
ENERGY =     -1222.13630
Amoeba: current tolerance=0.00000252
 ---------------------------------------
ENERGY =     -1222.13451
Amoeba: current tolerance=0.00000230
 ---------------------------------------
ENERGY =     -1222.13502
Amoeba: current tolerance=0.00000224
 ---------------------------------------
ENERGY =     -1222.13367
Amoeba: current tolerance=0.00000223
 ---------------------------------------
ENERGY =     -1222.13452
Amoeba: current tolerance=0.00000218
 ---------------------------------------
ENERGY =     -1222.13456
Amoeba: current tolerance=0.00000217
 ---------------------------------------
ENERGY =     -1222.13538
Amoeba: current tolerance=0.00000206
 ---------------------------------------
ENERGY =     -1222.13651
 ---------------------------------------
ENERGY =     -1222.13535
Amoeba: current tolerance=0.00000206
 ---------------------------------------
ENERGY =     -1222.13070
 ---------------------------------------
ENERGY =     -1222.13519
Amoeba: current tolerance=0.00000180
 ---------------------------------------
ENERGY =     -1222.13479
Amoeba: current tolerance=0.00000178
 ---------------------------------------
ENERGY =     -1222.13624
Amoeba: current tolerance=0.00000164
 ---------------------------------------
ENERGY =     -1222.13699
 ---------------------------------------
ENERGY =     -1222.13487
Amoeba: current tolerance=0.00000201
 ---------------------------------------
ENERGY =     -1222.13459
Amoeba: current tolerance=0.00000199
 ---------------------------------------
ENERGY =     -1222.13584
Amoeba: current tolerance=0.00000196
 ---------------------------------------
ENERGY =     -1222.13385
 ---------------------------------------
ENERGY =     -1222.13575
Amoeba: current tolerance=0.00000185
 ---------------------------------------
ENERGY =     -1222.13549
Amoeba: current tolerance=0.00000181
 ---------------------------------------
ENERGY =     -1222.13343
 ---------------------------------------
ENERGY =     -1222.13580
Amoeba: current tolerance=0.00000179
 ---------------------------------------
ENERGY =     -1222.13614
Amoeba: current tolerance=0.00000161
 ---------------------------------------
ENERGY =     -1222.13390
 ---------------------------------------
ENERGY =     -1222.13629
Amoeba: current tolerance=0.00000156
 ---------------------------------------
ENERGY =     -1222.13336
 ---------------------------------------
ENERGY =     -1222.13580
Amoeba: current tolerance=0.00000147
 ---------------------------------------
ENERGY =     -1222.13700
 ---------------------------------------
ENERGY =     -1222.13665
Amoeba: current tolerance=0.00000132
 ---------------------------------------
ENERGY =     -1222.13591
Amoeba: current tolerance=0.00000124
 ---------------------------------------
ENERGY =     -1222.13529
 ---------------------------------------
ENERGY =     -1222.13578
Amoeba: current tolerance=0.00000102
 ---------------------------------------
ENERGY =     -1222.13558
 ---------------------------------------
ENERGY =     -1222.13657
Amoeba: current tolerance=0.00000100
 ---------------------------------------
ENERGY =     -1222.13720
 ---------------------------------------
ENERGY =     -1222.13548
Amoeba: current tolerance=0.00000115
 ---------------------------------------
ENERGY =     -1222.13679
Amoeba: current tolerance=0.00000115
 ---------------------------------------
ENERGY =     -1222.13668
Amoeba: current tolerance=0.00000112
 ---------------------------------------
ENERGY =     -1222.13703
Amoeba: current tolerance=0.00000106
 ---------------------------------------
ENERGY =     -1222.13583
 ---------------------------------------
ENERGY =     -1222.13655
Amoeba: current tolerance=0.00000087
Simplex finished after:     202 iterations.
 ---------------------------------------
ENERGY =     -1222.13720
This is the best basis found:
PAO.BasisType split
%Block PAO.Basis
Pt   3      0.26408
n=6   0   2   E    18.28962     6.60950
     7.92362     5.51842
     1.00000     1.00000
n=6   1   1   E    15.56786     3.33087
     5.95471
     1.00000
n=5   2   2   E    33.07194     4.06819
     5.91741     3.66467
     1.00000     1.00000
%EndBlock PAO.Basis
 Energy=    -1222.13720 eV
