
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/28/2012 at 09:27:33
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    107
 keyword> Constraint potential parameters read from file congeom.dat
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  321 Cartesian coordinates will be optimised for  107 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -532.9897521     RMS force=    0.9471307970E-06
 OPTIM> Final energy  =    -537.3225801     RMS force=    0.8437986134E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      24.10733871    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     7743.1    
 decide> The unconnected minima in the chain and their distances are:
     2       19.76     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    48
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    138 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    163 steps, energy/image=    -521.1157739     RMS=.9352723503     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   23.21     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1038 Dev= 1.35% S= 21.79 time= 2.58
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  24.91
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     15486.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.76     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    48
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    102 fraction=    0.990000 images=    15 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    127 steps, energy/image=    -525.4281667     RMS=.8508825748     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   27.31     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.1093 Dev= 5.55% S= 25.67 time= 37.85
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.52

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     632 steps. Energy=    -534.0549338       time=       1.54
 Minus side of path:                     597 steps. Energy=    -532.9897521       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0549338  1.4019         -532.6530762 0.33668         -532.9897521   6.099   5.793  11.492   9.311
        *NEW* (Placed in 3)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    22   26 from     0.19718E-01 to     0.20022E-01 ref=     2.4911    
 checkperc> Increasing con cutoff atoms    26   29 from     0.14889E-01 to     0.15211E-01 ref=     2.1525    
 checkperc> Increasing con cutoff atoms    26   31 from     0.28571E-01 to     0.29001E-01 ref=     2.5785    
 checkperc> Increasing con cutoff atoms    32   33 from     0.62905E-02 to     0.63184E-02 ref=     2.2074    
 checkperc> Increasing con cutoff atoms    70   72 from     0.46457E-02 to     0.46699E-02 ref=     1.3409    
 checkperc> Increasing con cutoff atoms    74   86 from     0.30830E-01 to     0.30892E-01 ref=     2.4731    
 checkperc> Increasing con cutoff atoms    74   87 from     0.70237E-01 to     0.70310E-01 ref=     2.5699    
 checkperc> Increasing con cutoff atoms    84   87 from     0.17822E-01 to     0.17883E-01 ref=     2.0119    
 checkperc> Increasing con cutoff atoms    88   98 from     0.97037E-01 to     0.97053E-01 ref=     5.2108    
 checkperc> Increasing con cutoff atoms    98  104 from     0.55085E-02 to     0.55421E-02 ref=     3.4224    
 checkperc> Increasing con cutoff atoms   101  104 from     0.80818E-02 to     0.80844E-02 ref=     2.1600    
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     5563.1    
 decide> The unconnected minima in the chain and their distances are:
     2       17.70     3 
 

 tryconnect> Interpolation for minima 2_F and 3_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    49
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    104 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    129 steps, energy/image=    -442.6752675     RMS=30.70146000     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   24.84     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.2985 Dev= 0.91% S= 19.81 time= 3.52
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   7.64

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     604 steps. Energy=    -536.0276377       time=       1.46
 Minus side of path:                     618 steps. Energy=    -535.8262121       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0276377 0.94373         -535.0839096 0.74230         -535.8262121   8.244   5.557  32.167   3.326
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    26   30 from     0.11714E-01 to     0.11808E-01 ref=     2.1613    
 checkperc> Increasing con cutoff atoms    32   35 from     0.10536E-01 to     0.11754E-01 ref=     2.4341    
 checkperc> Increasing con cutoff atoms    50   52 from     0.39417E-02 to     0.41785E-02 ref=     1.0129    
 checkperc> Increasing con cutoff atoms    88   92 from     0.14776E-01 to     0.16090E-01 ref=     2.1518    
 checkperc> Increasing con cutoff atoms    88   93 from     0.40008E-01 to     0.40110E-01 ref=     2.5999    
 checkperc> Increasing con cutoff atoms    90   93 from     0.45695E-02 to     0.50883E-02 ref=     1.5218    
 checkperc> Increasing con cutoff atoms    90   98 from     0.98359E-02 to     0.11718E-01 ref=     4.3480    
 checkperc> Increasing con cutoff atoms    90   99 from     0.11158E-01 to     0.12803E-01 ref=     5.7089    
 checkperc> Increasing con cutoff atoms    90  100 from     0.26539E-01 to     0.27178E-01 ref=     6.1498    
 checkperc> Increasing con cutoff atoms    90  101 from     0.19089E-01 to     0.20247E-01 ref=     3.8483    
 checkperc> Increasing con cutoff atoms    90  102 from     0.24351E-01 to     0.25999E-01 ref=     4.7155    
 checkperc> Increasing con cutoff atoms    90  103 from     0.25259E-01 to     0.25827E-01 ref=     2.5548    
 checkperc> Increasing con cutoff atoms    93   96 from     0.38143E-02 to     0.49532E-02 ref=     2.4441    
 checkperc> Increasing con cutoff atoms    93   97 from     0.50411E-02 to     0.61357E-02 ref=     3.4229    
 checkperc> Increasing con cutoff atoms    93   98 from     0.63410E-02 to     0.74218E-02 ref=     2.8267    
 checkperc> Increasing con cutoff atoms    93   99 from     0.76886E-02 to     0.87039E-02 ref=     4.1877    
 checkperc> Increasing con cutoff atoms    93  101 from     0.46332E-02 to     0.50300E-02 ref=     2.4450    
 checkperc> Increasing con cutoff atoms    93  102 from     0.50576E-02 to     0.58369E-02 ref=     3.4225    
 checkperc> Increasing con cutoff atoms    94  103 from     0.25683E-02 to     0.33409E-02 ref=     2.4380    
 checkperc> Increasing con cutoff atoms    96   98 from     0.14617E-02 to     0.14652E-02 ref=     1.4123    
 checkperc> Increasing con cutoff atoms    96  101 from     0.21550E-02 to     0.23095E-02 ref=     2.4426    
 checkperc> Increasing con cutoff atoms   103  104 from     0.14068E-02 to     0.18163E-02 ref=     1.0822    
 checkperc> Increasing con cutoff atoms    50   52 from     0.41785E-02 to     0.42186E-02 ref=     1.0129    
 checkperc> Increasing con cutoff atoms    90   93 from     0.50883E-02 to     0.51380E-02 ref=     1.5218    
 checkperc> Increasing con cutoff atoms    90   98 from     0.11718E-01 to     0.12313E-01 ref=     4.3480    
 checkperc> Increasing con cutoff atoms    90   99 from     0.12803E-01 to     0.13461E-01 ref=     5.7089    
 checkperc> Increasing con cutoff atoms    93   96 from     0.49532E-02 to     0.51832E-02 ref=     2.4441    
 checkperc> Increasing con cutoff atoms    93   97 from     0.61357E-02 to     0.63640E-02 ref=     3.4229    
 checkperc> Increasing con cutoff atoms    93   98 from     0.74218E-02 to     0.77909E-02 ref=     2.8267    
 checkperc> Increasing con cutoff atoms    93   99 from     0.87039E-02 to     0.91016E-02 ref=     4.1877    
 checkperc> Increasing con cutoff atoms    94  103 from     0.33409E-02 to     0.39479E-02 ref=     2.4380    
 checkperc> Increasing con cutoff atoms    96  101 from     0.23095E-02 to     0.26046E-02 ref=     2.4426    
 checkperc> Increasing con cutoff atoms    97  101 from     0.35155E-02 to     0.36633E-02 ref=     3.4209    
 checkperc> Increasing con cutoff atoms    98  104 from     0.55421E-02 to     0.60372E-02 ref=     3.4224    
 checkperc> Increasing con cutoff atoms   101  104 from     0.80844E-02 to     0.87517E-02 ref=     2.1600    
 checkperc> Increasing con cutoff atoms   102  104 from     0.15789E-01 to     0.16981E-01 ref=     2.4886    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     3068.5    
 decide> The unconnected minima in the chain and their distances are:
     2        9.01     4     5       13.25     3 
 

 tryconnect> Interpolation for minima 2_F and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    89
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     31 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     56 steps, energy/image=    -502.7980954     RMS=15.60754482     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   15.99     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 0.3953 Dev= 0.84% S= 9.14 time= 1.15
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.68

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     574 steps. Energy=    -536.0276377       time=       1.37
 Minus side of path:                     629 steps. Energy=    -537.3225801       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0276377 0.26542         -535.7622136  1.5604         -537.3225801   9.815   9.010   5.422  19.734
        Known (#4)                                              Known (#2)
 Unconnected minimum 4 found its way to F set.

 tryconnect> Interpolation for minima 3_S and 5_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    62
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     62 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     87 steps, energy/image=    -526.7138949     RMS=.5963654474     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   15.28     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0839 Dev= 0.60% S= 13.76 time= 1.15
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.05

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     667 steps. Energy=    -535.8262121       time=       1.73
 Minus side of path:                     621 steps. Energy=    -534.0549338       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.8262121  2.1417         -533.6845582 0.37038         -534.0549338  14.253  13.259   4.382  24.418
        Known (#5)                                              Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -532.9897521 0.33668        -532.6530762  1.4019        -534.0549338   6.099   5.793  11.492   9.311
   4     -534.0549338 0.37038        -533.6845582  2.1417        -535.8262121  14.253  13.259   4.382  24.418
   2     -535.8262121 0.74230        -535.0839096 0.94373        -536.0276377   8.244   5.557  32.167   3.326
   3     -536.0276377 0.26542        -535.7622136  1.5604        -537.3225801   9.815   9.010   5.422  19.734

 Number of TS in the path       =      4
 Number of cycles               =      4

 Elapsed time=                               106.77
 OPTIM> # of energy calls=                         10 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             32648 time=          65.34 %= 61.2
 OPTIM> # of energy+gradient+Hessian calls=       449 time=          24.18 %= 22.6
