 >>>>>>>>>>>>>>>>          CRYOFF           <<<<<<<<<<<<<<
 >>>>>>>>>>>>>> CReate Your Own Force Field <<<<<<<<<<<<<<
 >>>>>>>>>>>>>>>>    Group of Feng Wang     <<<<<<<<<<<<<<
 >>>>>>>>>>>>>>>>        Jicun    Li        <<<<<<<<<<<<<<
 >>>>>>>>>>>>>>>>        Zhonghua Ma        <<<<<<<<<<<<<<
 >>>>>>>>>>>>>>>>        Ying     Yuan      <<<<<<<<<<<<<<
 >>>>>>>>>>>>>>>>        Feng     Wang      <<<<<<<<<<<<<<
 >>>>>>>>>>>>>>>>       Version 3.0.0         <<<<<<<<<<<<<<
 


 >> Running in MPI Mode over           32  CPUs
    Name of Input File:            inter.ff
    Maximum number of parameters for each potential:              10
    Maximum number of terms for Charge Constraints:           32 

 >> Reading Input File
    Name of Ref   File:           total.ref
    Name of Output File:           inter.off
    Number of Molecular Types:                    3 

 >> Parsing System Options
 reading optimziation directives:
 OPTIMIZ_CONTROL   SIMPLEX  CONV=1E-8 MAXIT=2000
 Simplex Optimization
 Generate Initial Vectors with frational scaling with step size
  0.100000001490116     
 reading keyword directives:
 KEYWORDS   INTER  NORM=W
 Setting Condition number for SVD to   2.220446049250313E-012
 The fit will be performed using frames,           1  to   1000000000 
 in the .ref file
 Weight scheme for the fitting is inverse RMSF.
 The non-linear optimization will be performed using            1 
  parallel processes.
 Each process will use           32 CPUs for force evaluations.
 The convergence is set to   1.000000000000000E-008
 The maximum number of optimization steps is         2000
 Intermolecular fit
    >> Molecule Type           1 : BUUQM
       Inter-Fitting using:    Net Force and Torque
       No. of Atoms:                    18
       First Atom:           1       VDW: C1      COU: C1
       Last  Atom:          18       VDW: TORQ      COU: TORQ

    >> Molecule Type           2 : H2OQM
       Inter-Fitting using:    Net Force and Torque
       No. of Atoms:                     6
       No. of Virtual Sites:             1     No. of vec. that defines the vsit
 e           3
       No. of Intra-Pot Types:           2     Max of Groups:           2 

       First Atom:           1       VDW: OW      COU: OW
       Last  Atom:           6       VDW: TORQ      COU: TORQ

       First Vsite:   1 Atom:   4
           Virtual Site Combination Rule:   1 0.600000   2 0.200000   3 0.200000
       Last  Vsite:   1 Atom:   4
           Virtual Site Combination Rule:   1 0.600000   2 0.200000   3 0.200000
 
       First Intra-Potential:   1 Type: 2 Function:  QUA  Group:   2
                   Parameter:       0.951000000    1255.190000000   -4503.570000000    7020.310000000
       Last  Intra-Potential:   2 Type: 3 Function:  HAR  Group:   1
                   Parameter:       1.861882339      82.658000000
 
    >> Molecule Type           3 : H2OMM
       Inter-Fitting using:    Net Force and Torque
       No. of Atoms:                     4
       No. of Virtual Sites:             1     No. of vec. that defines the vsit
 e           3
       First Atom:           1       VDW: OMM      COU: OMM
       Last  Atom:           4       VDW: MMM      COU: MMM

       First Vsite:   1 Atom:   4
           Virtual Site Combination Rule:   1 0.600000   2 0.200000   3 0.200000
       Last  Vsite:   1 Atom:   4
           Virtual Site Combination Rule:   1 0.600000   2 0.200000   3 0.200000
 
 A total of ,          14  atom types read in for short range interactions.
C1    H2    C2    H3    O1    H1    NETF  TORQ  OW    HW    
M     OMM   HMM   MMM   
 A total of ,          14  atom types read in for partial charges.
C1    H2    C2    H3    O1    H1    NETF  TORQ  OW    HW    
M     OMM   HMM   MMM   
 
 >> Parsing Inter-Potential
  Total Number of Inter-Molecular Interactions:           48
  Out of which, the number of coulobmic interactions (counting THC) is 
          31
 Reading COU
 Reading BUC
 Reading STR
 Reading EXP
 Reading SRD
    First Inter-Potential:   1 Function:  COU Atom:     HW~HW
                Parameter:       0.441560250
    Last  Inter-Potential:  48 Function:  SRD Atom:     C2~OW
                Parameter:    -995.004350000      -6.000000000       1.997000000
 
 >> Parsing Charge Constraints
    No. of Charge Constraints:          18
              First Equation:   1  1 H1~HW +   2 H2~HW +   2 H3~HW +   1 C1~HW +   1 C2~HW +    1 O1~HW =  0.000  Weight:  1000.000
              Last  Equation:  18  2 HW~MMM +    1 M~MMM =  0.000  Weight:  1000.000
 
 >> Parsing Equivalent potentials
    No. of Equivalent nonbonded potentials:           0
 >> Optimization Setting
    No. of Linear Parameters:               32
    No. of Non-Linear Parameters:            8 

 >> Reading Geometery and Reference Force
    Total Frames Read            101
    Total Atoms           89466   Max.  Atom/Frame         938
    Total Ref. Mol.         634   Total Ref. Atom         5016
                 |Atomic Force|       |Net Force|     |Torque|
  Number                 3215               634               634
    RMS               33.356613         10.619050         15.398188
    Max.              98.952850         27.646222         83.655630
    WRMS              33.356613         10.619050         15.398188

 

 Estimated memory requirement for the head process in bytes: 
              21311038
 For MPI jobs, all the slaves combined needs about the same amount of the memory
  as the head.
 

   >> Frame:     1/101      Atom:        1  This Frame   924      Fit Mol.:     1  This Frame     6
   >> Frame:     2/101      Atom:      925  This Frame   894      Fit Mol.:     7  This Frame     6
   >> Frame:     3/101      Atom:     1819  This Frame   874      Fit Mol.:    13  This Frame     6
   >> Frame:     4/101      Atom:     2693  This Frame   890      Fit Mol.:    19  This Frame     6
   >> Frame:     5/101      Atom:     3583  This Frame   896      Fit Mol.:    25  This Frame     7
   >> Frame:    96/101      Atom:    84173  This Frame   900      Fit Mol.:   598  This Frame     6
   >> Frame:    97/101      Atom:    85073  This Frame   862      Fit Mol.:   604  This Frame     6
   >> Frame:    98/101      Atom:    85935  This Frame   896      Fit Mol.:   610  This Frame     7
   >> Frame:    99/101      Atom:    86831  This Frame   890      Fit Mol.:   617  This Frame     6
   >> Frame:   100/101      Atom:    87721  This Frame   878      Fit Mol.:   623  This Frame     6
   >> Frame:   101/101      Atom:    88599  This Frame   868      Fit Mol.:   629  This Frame     6
  Finished Reading             101  frames
 Walltime for reading the ref file:  0.605217000000000      seconds.
 
 >> Beginning CRYOFF fitting ......
    Non-Linear Parameter Optimization
    Initial Parameter
     4.119000    3.349000    4.016000    3.869000    3.737000    3.584000    3.772000    5.266000
   Evaluating Initial Object Function Value and Simplex
 Warning: set OMP_NUM_THREADS to larger value to take advantage of parallel SVD 
 library routine DGELSD
     0.042270    4.119000    3.349000    4.016000    3.869000    3.737000    3.584000    3.772000    5.266000
     0.042745    5.119000    3.349000    4.016000    3.869000    3.737000    3.584000    3.772000    5.266000
     0.043006    4.119000    4.349000    4.016000    3.869000    3.737000    3.584000    3.772000    5.266000
     0.048077    4.119000    3.349000    5.016000    3.869000    3.737000    3.584000    3.772000    5.266000
     0.043416    4.119000    3.349000    4.016000    4.869000    3.737000    3.584000    3.772000    5.266000
     0.042497    4.119000    3.349000    4.016000    3.869000    4.737000    3.584000    3.772000    5.266000
     0.042752    4.119000    3.349000    4.016000    3.869000    3.737000    4.584000    3.772000    5.266000
     0.042914    4.119000    3.349000    4.016000    3.869000    3.737000    3.584000    4.772000    5.266000
     0.042289    4.119000    3.349000    4.016000    3.869000    3.737000    3.584000    3.772000    6.266000
 ---------------------------------------------------------------------------
 Optimization Starting
 >Iteration:            0
  Ymin =   4.227030107574289E-002
  Ymax =   4.807733036403027E-002
  Pmin:    4.119000    3.349000    4.016000    3.869000    3.737000    3.584000    3.772000    5.266000
  Pmax:    4.119000    3.349000    5.016000    3.869000    3.737000    3.584000    3.772000    5.266000
  dY   =   5.807029288287385E-003
 
 >Iteration:            5
  Ymin =   4.069044839421608E-002
  Ymax =   4.274539005407059E-002
  Pmin:    4.729352    3.256227    3.527719    3.600445    4.347352    2.944352    3.819852    5.876352
  Pmax:    5.119000    3.349000    4.016000    3.869000    3.737000    3.584000    3.772000    5.266000
  dY   =   2.054941659854509E-003
 
 >Iteration:           10
  Ymin =   4.021280084911520E-002
  Ymax =   4.132907227375820E-002
  Pmin:    4.272661    3.158651    3.014165    3.317991    4.110387    3.463003    4.870180    5.815169
  Pmax:    4.730210    3.122502    2.823907    3.213349    4.523991    3.975483    3.888825    6.193616
  dY   =   1.116271424642996E-003
 
 >Iteration:           15
  Ymin =   3.959269601716203E-002
  Ymax =   4.069044839421608E-002
  Pmin:    5.371463    2.673938    3.157122    3.284117    3.844315    3.455399    4.334365    5.707197
  Pmax:    4.729352    3.256227    3.527719    3.600445    4.347352    2.944352    3.819852    5.876352
  dY   =   1.097752377054048E-003
 
 >Iteration:           20
  Ymin =   3.923773256182981E-002
  Ymax =   4.021280084911520E-002
  Pmin:    4.651192    2.102711    3.233149    3.149380    4.563574    3.344319    4.912197    5.831943
  Pmax:    4.272661    3.158651    3.014165    3.317991    4.110387    3.463003    4.870180    5.815169
  dY   =   9.750682872853925E-004
 
 >Iteration:           25
  Ymin =   3.923773256182981E-002
  Ymax =   3.972132119964906E-002
  Pmin:    4.651192    2.102711    3.233149    3.149380    4.563574    3.344319    4.912197    5.831943
  Pmax:    4.450330    2.840017    3.142321    3.298148    4.084580    3.518801    4.627457    5.921537
  dY   =   4.835886378192489E-004
 
 >Iteration:           30
  Ymin =   3.923773256182981E-002
  Ymax =   3.947146754416945E-002
  Pmin:    4.651192    2.102711    3.233149    3.149380    4.563574    3.344319    4.912197    5.831943
  Pmax:    4.528211    2.504018    3.301189    3.289086    3.729460    3.536365    4.572649    6.672131
  dY   =   2.337349823396395E-004
 
 >Iteration:           35
  Ymin =   3.913590519127869E-002
  Ymax =   3.934913256983176E-002
  Pmin:    5.235789    2.069282    3.307878    2.779177    4.040284    3.212910    5.072920    5.535247
  Pmax:    4.813170    2.456579    3.390953    2.962194    3.866849    3.497429    4.763111    6.073504
  dY   =   2.132273785530672E-004
 
 >Iteration:           40
  Ymin =   3.909826312140000E-002
  Ymax =   3.922462665056902E-002
  Pmin:    5.219169    2.024095    3.296992    2.811276    4.294582    3.099429    4.946006    5.877128
  Pmax:    4.863546    2.350682    3.301849    2.763046    3.972866    3.372666    4.858094    6.107401
  dY   =   1.263635291690185E-004
 
 >Iteration:           45
  Ymin =   3.908202247937357E-002
  Ymax =   3.916256748846696E-002
  Pmin:    5.081350    2.131159    3.436497    2.517956    4.493110    3.270483    4.752249    5.676007
  Pmax:    5.252273    2.002803    3.246065    2.697121    4.324524    3.326980    4.976139    5.706501
  dY   =   8.054500909339402E-005
 
 >Iteration:           50
  Ymin =   3.908202247937357E-002
  Ymax =   3.913590519127869E-002
  Pmin:    5.081350    2.131159    3.436497    2.517956    4.493110    3.270483    4.752249    5.676007
  Pmax:    5.235789    2.069282    3.307878    2.779177    4.040284    3.212910    5.072920    5.535247
  dY   =   5.388271190512328E-005
 
 Number of calls to dErr          100 obj func:   3.908263251777393E-002
 >Iteration:           55
  Ymin =   3.906444843640123E-002
  Ymax =   3.910016264199224E-002
  Pmin:    5.252343    2.008257    3.440377    2.488015    4.513651    3.167240    4.835604    5.765469
  Pmax:    5.125979    2.117071    3.400777    2.720824    4.151835    3.266998    4.850699    5.918026
  dY   =   3.571420559100869E-005
 
 >Iteration:           60
  Ymin =   3.906391705646748E-002
  Ymax =   3.908263251777393E-002
  Pmin:    5.118820    2.160214    3.459523    2.532582    4.608869    3.183863    4.639461    5.994048
  Pmax:    4.951716    2.072856    3.380302    2.751797    4.641797    3.218376    4.786862    5.933417
  dY   =   1.871546130644691E-005
 
 >Iteration:           65
  Ymin =   3.905022286067793E-002
  Ymax =   3.907437030673656E-002
  Pmin:    5.165168    2.026299    3.484630    2.476579    4.730020    3.078966    4.652234    6.096908
  Pmax:    5.173580    2.050955    3.360240    2.681543    4.405575    3.148413    4.878716    5.857379
  dY   =   2.414744605862967E-005
 
 >Iteration:           70
  Ymin =   3.904414699221925E-002
  Ymax =   3.906391705646748E-002
  Pmin:    5.201905    2.068679    3.507570    2.496250    4.739457    3.057672    4.580861    6.271757
  Pmax:    5.118820    2.160214    3.459523    2.532582    4.608869    3.183863    4.639461    5.994048
  dY   =   1.977006424823402E-005
 
 >Iteration:           75
  Ymin =   3.904171839408809E-002
  Ymax =   3.905302336216468E-002
  Pmin:    5.143255    2.114496    3.509403    2.480151    4.777782    3.125166    4.472255    6.263256
  Pmax:    5.148176    2.117288    3.468677    2.521478    4.632459    3.147136    4.646224    6.084544
  dY   =   1.130496807658782E-005
 
 >Iteration:           80
  Ymin =   3.903709370722863E-002
  Ymax =   3.904856927086208E-002
  Pmin:    5.200469    2.031518    3.463292    2.554804    4.714045    3.066781    4.609631    6.305833
  Pmax:    5.137613    2.112593    3.478640    2.533999    4.692005    3.108689    4.585967    6.291425
  dY   =   1.147556363344931E-005
 
 >Iteration:           85
  Ymin =   3.902899796832101E-002
  Ymax =   3.904263852766148E-002
  Pmin:    5.299608    2.015821    3.478418    2.523916    4.651919    3.065317    4.607164    6.194789
  Pmax:    5.207050    2.092862    3.508765    2.499155    4.660313    3.063147    4.556419    6.319022
  dY   =   1.364055934047204E-005
 
 >Iteration:           90
  Ymin =   3.902395102335236E-002
  Ymax =   3.903415489557049E-002
  Pmin:    5.262821    2.052949    3.493338    2.487894    4.716045    3.117623    4.484320    6.252707
  Pmax:    5.193675    2.079689    3.438344    2.603337    4.609609    3.126926    4.589863    6.267949
  dY   =   1.020387221813135E-005
 
 >Iteration:           95
  Ymin =   3.901758711923495E-002
  Ymax =   3.902668956016363E-002
  Pmin:    5.298067    2.025801    3.496314    2.525487    4.730300    3.076980    4.474326    6.316348
  Pmax:    5.201472    2.059392    3.445649    2.602625    4.736807    3.129264    4.526962    6.306538
  dY   =   9.102440928686339E-006
 
 >Iteration:          100
  Ymin =   3.901758711923495E-002
  Ymax =   3.902480389190803E-002
  Pmin:    5.298067    2.025801    3.496314    2.525487    4.730300    3.076980    4.474326    6.316348
  Pmax:    5.242258    2.058981    3.490746    2.531600    4.759988    3.079948    4.470484    6.358132
  dY   =   7.216772673082628E-006
 
 >Iteration:          105
  Ymin =   3.901624988643069E-002
  Ymax =   3.902073443067729E-002
  Pmin:    5.314853    2.028035    3.499778    2.491941    4.785698    3.108108    4.387136    6.292806
  Pmax:    5.287539    2.038564    3.521265    2.472787    4.786308    3.071398    4.407564    6.320605
  dY   =   4.484544246598221E-006
 
 >Iteration:          110
  Ymin =   3.901235533101345E-002
  Ymax =   3.901876231199726E-002
  Pmin:    5.378196    2.033096    3.489824    2.555233    4.706008    3.096162    4.407992    6.321405
  Pmax:    5.295305    2.057134    3.502327    2.508741    4.784826    3.099357    4.394011    6.353251
  dY   =   6.406980983808541E-006
 
 >Iteration:          115
  Ymin =   3.900986390808965E-002
  Ymax =   3.901640277198785E-002
  Pmin:    5.325570    2.007688    3.477643    2.593134    4.748620    3.092171    4.398712    6.320730
  Pmax:    5.291623    2.062965    3.499903    2.534892    4.764897    3.111917    4.366444    6.375254
  dY   =   6.538863898196412E-006
 
 Number of calls to dErr          200 obj func:   3.900893797889010E-002
 >Iteration:          120
  Ymin =   3.900961616614705E-002
  Ymax =   3.901460077190382E-002
  Pmin:    5.364059    2.005571    3.500712    2.535851    4.786249    3.090649    4.364698    6.287972
  Pmax:    5.339408    2.011860    3.515832    2.501289    4.716421    3.077113    4.453014    6.268036
  dY   =   4.984605756770677E-006
 
 >Iteration:          125
  Ymin =   3.900961616614705E-002
  Ymax =   3.901235533101345E-002
  Pmin:    5.364059    2.005571    3.500712    2.535851    4.786249    3.090649    4.364698    6.287972
  Pmax:    5.378196    2.033096    3.489824    2.555233    4.706008    3.096162    4.407992    6.321405
  dY   =   2.739164866399912E-006
 
 >Iteration:          130
  Ymin =   3.900762960780426E-002
  Ymax =   3.901043241235742E-002
  Pmin:    5.349814    2.003853    3.501466    2.574774    4.757133    3.095567    4.345454    6.290735
  Pmax:    5.357860    2.003523    3.450138    2.632570    4.657247    3.123884    4.447934    6.222234
  dY   =   2.802804553163341E-006
 
 >Iteration:          135
  Ymin =   3.900762960780426E-002
  Ymax =   3.900972024564740E-002
  Pmin:    5.349814    2.003853    3.501466    2.574774    4.757133    3.095567    4.345454    6.290735
  Pmax:    5.335368    2.005340    3.489547    2.568577    4.822838    3.104783    4.329103    6.320538
  dY   =   2.090637843142618E-006
 
 >Iteration:          140
  Ymin =   3.900762960780426E-002
  Ymax =   3.900905260319418E-002
  Pmin:    5.349814    2.003853    3.501466    2.574774    4.757133    3.095567    4.345454    6.290735
  Pmax:    5.361134    2.007273    3.469199    2.602325    4.690890    3.112665    4.414816    6.253266
  dY   =   1.422995389924187E-006
 
 >Iteration:          145
  Ymin =   3.900743668378071E-002
  Ymax =   3.900872438470260E-002
  Pmin:    5.370492    2.000015    3.486053    2.582634    4.738021    3.109537    4.356287    6.265884
  Pmax:    5.380958    2.009520    3.484452    2.583455    4.711527    3.106130    4.382307    6.277438
  dY   =   1.287700921885626E-006
 
 >Iteration:          150
  Ymin =   3.900735892838399E-002
  Ymax =   3.900829833622212E-002
  Pmin:    5.350122    2.003015    3.490512    2.569618    4.756761    3.113249    4.343584    6.264555
  Pmax:    5.368506    2.007235    3.486909    2.562705    4.734890    3.111804    4.361734    6.268463
  dY   =   9.394078381366744E-007
 
 >Iteration:          155
  Ymin =   3.900706786156497E-002
  Ymax =   3.900757394473168E-002
  Pmin:    5.364989    2.001929    3.498747    2.580266    4.740241    3.107981    4.335770    6.265833
  Pmax:    5.367223    2.006098    3.490795    2.575286    4.731083    3.111285    4.352877    6.267384
  dY   =   5.060831667069721E-007
 
 >Iteration:          160
  Ymin =   3.900691623074599E-002
  Ymax =   3.900737831323155E-002
  Pmin:    5.365880    2.000581    3.494760    2.572479    4.741964    3.109010    4.343795    6.261112
  Pmax:    5.368554    2.004836    3.500253    2.560346    4.752770    3.108857    4.328092    6.273478
  dY   =   4.620824855597339E-007
 
 >Iteration:          165
  Ymin =   3.900665867258942E-002
  Ymax =   3.900710591120309E-002
  Pmin:    5.361881    2.000832    3.494541    2.579853    4.729701    3.114381    4.340754    6.246110
  Pmax:    5.356235    2.002896    3.493007    2.572924    4.747020    3.110801    4.344445    6.264025
  dY   =   4.472386136641915E-007
 
 >Iteration:          170
  Ymin =   3.900618066293284E-002
  Ymax =   3.900691623074599E-002
  Pmin:    5.347920    2.001087    3.500935    2.571436    4.735188    3.112416    4.341153    6.243266
  Pmax:    5.365880    2.000581    3.494760    2.572479    4.741964    3.109010    4.343795    6.261112
  dY   =   7.355678131593102E-007
 
 >Iteration:          175
  Ymin =   3.900578764883113E-002
  Ymax =   3.900665867258942E-002
  Pmin:    5.338547    2.000234    3.500676    2.567097    4.738115    3.116396    4.334065    6.229849
  Pmax:    5.361881    2.000832    3.494541    2.579853    4.729701    3.114381    4.340754    6.246110
  dY   =   8.710237582934544E-007
 
 >Iteration:          180
  Ymin =   3.900517268734241E-002
  Ymax =   3.900622574684753E-002
  Pmin:    5.331532    2.002057    3.511399    2.561675    4.705177    3.122154    4.333726    6.194610
  Pmax:    5.351772    2.002540    3.498479    2.568890    4.722012    3.114665    4.344648    6.236094
  dY   =   1.053059505123910E-006
 
 Number of calls to dErr          300 obj func:   3.900476700946078E-002
 >Iteration:          185
  Ymin =   3.900454122816897E-002
  Ymax =   3.900578764883113E-002
  Pmin:    5.295573    2.000917    3.503493    2.553262    4.694995    3.136404    4.356108    6.146607
  Pmax:    5.338547    2.000234    3.500676    2.567097    4.738115    3.116396    4.334065    6.229849
  dY   =   1.246420662154302E-006
 
 >Iteration:          190
  Ymin =   3.900347152935024E-002
  Ymax =   3.900485927766609E-002
  Pmin:    5.281509    2.000289    3.539820    2.518153    4.696546    3.149896    4.290682    6.091824
  Pmax:    5.310043    2.001518    3.509931    2.557403    4.720196    3.123522    4.337703    6.192972
  dY   =   1.387748315852255E-006
 
 >Iteration:          195
  Ymin =   3.900347152935024E-002
  Ymax =   3.900439054953939E-002
  Pmin:    5.281509    2.000289    3.539820    2.518153    4.696546    3.149896    4.290682    6.091824
  Pmax:    5.288611    2.004001    3.514762    2.538603    4.689153    3.142537    4.342612    6.129730
  dY   =   9.190201891579042E-007
 
 >Iteration:          200
  Ymin =   3.900317609707159E-002
  Ymax =   3.900385246615880E-002
  Pmin:    5.241985    2.000099    3.539745    2.515098    4.688369    3.164790    4.292986    6.042467
  Pmax:    5.244026    2.001382    3.546626    2.504508    4.745199    3.148377    4.272064    6.102012
  dY   =   6.763690872102490E-007
 
 >Iteration:          205
  Ymin =   3.900317609707159E-002
  Ymax =   3.900362208960408E-002
  Pmin:    5.241985    2.000099    3.539745    2.515098    4.688369    3.164790    4.292986    6.042467
  Pmax:    5.244476    2.000703    3.555537    2.509728    4.691417    3.159110    4.271294    6.049511
  dY   =   4.459925324884484E-007
 
 >Iteration:          210
  Ymin =   3.900317609707159E-002
  Ymax =   3.900349079934266E-002
  Pmin:    5.241985    2.000099    3.539745    2.515098    4.688369    3.164790    4.292986    6.042467
  Pmax:    5.252173    2.001462    3.541674    2.511906    4.715843    3.153687    4.286089    6.083844
  dY   =   3.147022710689451E-007
 
 >Iteration:          215
  Ymin =   3.900317609707159E-002
  Ymax =   3.900342906386348E-002
  Pmin:    5.241985    2.000099    3.539745    2.515098    4.688369    3.164790    4.292986    6.042467
  Pmax:    5.253878    2.001290    3.542402    2.514378    4.705737    3.150841    4.289827    6.082516
  dY   =   2.529667918957368E-007
 
 >Iteration:          220
  Ymin =   3.900317609707159E-002
  Ymax =   3.900332088587430E-002
  Pmin:    5.241985    2.000099    3.539745    2.515098    4.688369    3.164790    4.292986    6.042467
  Pmax:    5.241500    2.000777    3.533373    2.519357    4.690543    3.160806    4.306969    6.057329
  dY   =   1.447888027111821E-007
 
 >Iteration:          225
  Ymin =   3.900317609707159E-002
  Ymax =   3.900326233843802E-002
  Pmin:    5.241985    2.000099    3.539745    2.515098    4.688369    3.164790    4.292986    6.042467
  Pmax:    5.247187    2.000075    3.549998    2.507379    4.703208    3.160067    4.270934    6.055645
  dY   =   8.624136643708979E-008
 
 >Iteration:          230
  Ymin =   3.900314947856517E-002
  Ymax =   3.900322441347197E-002
  Pmin:    5.242774    2.000062    3.539145    2.517101    4.687016    3.164854    4.293039    6.043648
  Pmax:    5.242991    2.000541    3.537934    2.517177    4.689670    3.162422    4.297042    6.051237
  dY   =   7.493490680743342E-008
 
 >Iteration:          235
  Ymin =   3.900314947856517E-002
  Ymax =   3.900320441773704E-002
  Pmin:    5.242774    2.000062    3.539145    2.517101    4.687016    3.164854    4.293039    6.043648
  Pmax:    5.244141    2.000470    3.539975    2.516356    4.691534    3.163044    4.291193    6.050347
  dY   =   5.493917187154862E-008
 
 >Iteration:          240
  Ymin =   3.900314947856517E-002
  Ymax =   3.900318592541070E-002
  Pmin:    5.242774    2.000062    3.539145    2.517101    4.687016    3.164854    4.293039    6.043648
  Pmax:    5.249543    2.000041    3.535494    2.520543    4.687381    3.166314    4.295225    6.048690
  dY   =   3.644684552772670E-008
 
 Number of calls to dErr          400 obj func:   3.900316489194645E-002
 >Iteration:          245
  Ymin =   3.900314947856517E-002
  Ymax =   3.900317609707159E-002
  Pmin:    5.242774    2.000062    3.539145    2.517101    4.687016    3.164854    4.293039    6.043648
  Pmax:    5.241985    2.000099    3.539745    2.515098    4.688369    3.164790    4.292986    6.042467
  dY   =   2.661850641988428E-008
 
 >Iteration:          250
  Ymin =   3.900314947856517E-002
  Ymax =   3.900316714395669E-002
  Pmin:    5.242774    2.000062    3.539145    2.517101    4.687016    3.164854    4.293039    6.043648
  Pmax:    5.244150    2.000148    3.539189    2.516913    4.688513    3.165251    4.291537    6.044662
  dY   =   1.766539152459057E-008
 
 >Iteration:          255
  Ymin =   3.900314947856517E-002
  Ymax =   3.900315984094394E-002
  Pmin:    5.242774    2.000062    3.539145    2.517101    4.687016    3.164854    4.293039    6.043648
  Pmax:    5.243469    2.000096    3.539767    2.516425    4.688588    3.165603    4.290336    6.043276
  dY   =   1.036237877449775E-008
 
 >Iteration:          260
  Ymin =   3.900313404678584E-002
  Ymax =   3.900315499895546E-002
  Pmin:    5.242824    2.000019    3.540466    2.517238    4.686975    3.165379    4.289359    6.042866
  Pmax:    5.245906    2.000048    3.540680    2.516704    4.688184    3.165106    4.288149    6.044663
  dY   =   2.095216961733870E-008
 
 >Iteration:          265
  Ymin =   3.900313404678584E-002
  Ymax =   3.900314927239344E-002
  Pmin:    5.242824    2.000019    3.540466    2.517238    4.686975    3.165379    4.289359    6.042866
  Pmax:    5.242713    2.000070    3.539669    2.517161    4.686313    3.165399    4.291777    6.042373
  dY   =   1.522560760108815E-008
 
 >Iteration:          270
  Ymin =   3.900311941653908E-002
  Ymax =   3.900314147600672E-002
  Pmin:    5.241224    2.000028    3.540693    2.517442    4.687764    3.165033    4.288692    6.043590
  Pmax:    5.239389    2.000029    3.541149    2.515334    4.687866    3.165254    4.289901    6.040567
  dY   =   2.205946764144429E-008
 
 >Iteration:          275
  Ymin =   3.900311563934405E-002
  Ymax =   3.900313404678584E-002
  Pmin:    5.237790    1.999994    3.541168    2.517622    4.687040    3.167921    4.285573    6.037204
  Pmax:    5.242824    2.000019    3.540466    2.517238    4.686975    3.165379    4.289359    6.042866
  dY   =   1.840744178610576E-008
 
 >Iteration:          280
  Ymin =   3.900308770014397E-002
  Ymax =   3.900311941653908E-002
  Pmin:    5.238503    2.000038    3.538705    2.521268    4.685808    3.166101    4.290388    6.043823
  Pmax:    5.241224    2.000028    3.540693    2.517442    4.687764    3.165033    4.288692    6.043590
  dY   =   3.171639510746171E-008
 
 >Iteration:          285
  Ymin =   3.900307200957886E-002
  Ymax =   3.900311228946791E-002
  Pmin:    5.232746    2.000090    3.541109    2.519879    4.690528    3.165419    4.284774    6.044839
  Pmax:    5.237031    1.999992    3.541920    2.516429    4.689509    3.166370    4.285155    6.040218
  dY   =   4.027988905613844E-008
 
 >Iteration:          290
  Ymin =   3.900305464744779E-002
  Ymax =   3.900309239673735E-002
  Pmin:    5.229335    2.000010    3.538199    2.523635    4.685530    3.168524    4.288554    6.038590
  Pmax:    5.235777    2.000053    3.541166    2.518502    4.689406    3.167202    4.284250    6.040516
  dY   =   3.774928956229440E-008
 
 >Iteration:          295
  Ymin =   3.900304810070596E-002
  Ymax =   3.900306615436461E-002
  Pmin:    5.225367    2.000049    3.538242    2.524551    4.688053    3.167234    4.288073    6.042567
  Pmax:    5.232064    2.000048    3.540049    2.521624    4.688594    3.168145    4.284180    6.040737
  dY   =   1.805365865831243E-008
 
 >Iteration:          300
  Ymin =   3.900304552714157E-002
  Ymax =   3.900305557304207E-002
  Pmin:    5.223294    2.000030    3.538775    2.525455    4.687856    3.169093    4.284378    6.039214
  Pmax:    5.221740    2.000052    3.536184    2.528413    4.684421    3.168741    4.290605    6.040065
  dY   =   1.004590050035503E-008
 
 
>> Convergence criterion met after  301  iterations

 >>Vertices of the final simplex and function values at the vertices
    V\P         1                   2                   3                   4                   5                   6                   7                   8                   Y
    1         5.223293622         2.000030453         3.538774713         2.525454553         4.687855995         3.169093304         4.284378437         6.039213890         0.039003046
    2         5.227757339         2.000036671         3.534652597         2.529275095         4.683313472         3.167300800         4.294405072         6.044855743         0.039003051
    3         5.224890974         2.000033142         3.536589503         2.527021759         4.684057275         3.169834607         4.289486789         6.037594679         0.039003054
    4         5.224498793         2.000048491         3.536856021         2.527075448         4.685268043         3.168403006         4.289598418         6.040819919         0.039003049
    5         5.228937397         2.000025356         3.537854408         2.525562420         4.686782080         3.168627791         4.286742347         6.041803634         0.039003047
    6         5.229052660         2.000051082         3.538186539         2.524268544         4.685253536         3.167471879         4.289384074         6.040908551         0.039003055
    7         5.229429341         2.000123605         3.537724024         2.526137329         4.688074805         3.166433345         4.287714680         6.047063375         0.039003050
    8         5.229335126         2.000010158         3.538198807         2.523635153         4.685530189         3.168524169         4.288554124         6.038590381         0.039003055
    9         5.225366746         2.000049219         3.538241902         2.524550532         4.688052666         3.167234017         4.288072959         6.042566803         0.039003048
 
 >>>>>>>> CRYOFF Fitting Finished Successfully <<<<<<<<
 
