
 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 05/27/2012 at 22:11:37
  [-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=    -534.9554512     RMS force=    0.9785421381E-06
 OPTIM> Final energy  =    -532.2303708     RMS force=    0.9191837921E-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      63.11762568    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     10359.    
 decide> The unconnected minima in the chain and their distances are:
     2       21.74     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=    29
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    205 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    230 steps, energy/image=    -494.1721080     RMS=2.530523367     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   31.91     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 315 RMS= 0.6352 Dev= 3.37% S= 28.45 time= 5.76
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.30

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     766 steps. Energy=    -534.0994144       time=       2.00
 Minus side of path:                     860 steps. Energy=    -534.4250622       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0994144  5.3442         -528.7551787  5.6699         -534.4250622  28.290  24.239   3.202  33.416
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms     1    8 from     0.14100E-01 to     0.14207E-01 ref=     2.4881    
 checkperc> Increasing con cutoff atoms    42   43 from     0.10730E-02 to     0.10841E-02 ref=     1.0906    
 checkperc> Increasing con cutoff atoms    59   63 from     0.12798E-01 to     0.13173E-01 ref=     2.1630    
 checkperc> Increasing con cutoff atoms    93  104 from     0.58999E-02 to     0.60824E-02 ref=     2.1662    
 checkperc> Increasing con cutoff atoms    94  104 from     0.27168E-02 to     0.29151E-02 ref=     3.4194    
 checkperc> Increasing con cutoff atoms    95  104 from     0.46568E-02 to     0.48053E-02 ref=     4.3153    
 checkperc> Increasing con cutoff atoms   103  104 from     0.13392E-02 to     0.14636E-02 ref=     1.0822    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     4633.5    
 decide> The unconnected minima in the chain and their distances are:
     2       16.42     4     3        5.51     1 
 

 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=    56
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    158 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    183 steps, energy/image=    -523.6030071     RMS=.9906919193     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   22.29     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 210 RMS= 0.2459 Dev= 1.06% S= 19.60 time= 2.56
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  22.93

 tryconnect> Interpolation for minima 1_S and 3_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=   102
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -523.1037890     RMS=8.696876105     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   13.25     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 105 RMS= 1.2392 Dev= 4.83% S= 6.00 time= 0.65
 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=  36.58
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     9267.1    
 decide> The unconnected minima in the chain and their distances are:
     2       16.42     4     3        5.51     1 
 

 tryconnect> Interpolation for minima 2_F and 4_U 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=    56
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    136 fraction=    0.990000 images=    15 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    161 steps, energy/image=    -524.0425736     RMS=1.108318359     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   27.18     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 805 RMS= 0.0575 Dev= 3.66% S= 29.09 time= 37.70
 Following    3 images are candidates for TS:    2    7   12  
 Converged to TS (number of iterations):         20
 Converged to TS (number of iterations):         65
 Converged to TS (number of iterations):         19
 DNEB run yielded 3 true transition state(s) time=  12.29

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     632 steps. Energy=    -533.2511601       time=       1.56
 Minus side of path:                     589 steps. Energy=    -532.2303708       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2511601  1.3845         -531.8666985 0.36367         -532.2303708   6.188   5.924   9.366  11.424
        *NEW* (Placed in 5)                                     Known (#2)
 checkperc> Increasing con cutoff atoms    38   42 from     0.33576E-01 to     0.34546E-01 ref=     2.4480    
 checkperc> Increasing con cutoff atoms    40   45 from     0.40636E-01 to     0.42848E-01 ref=     2.6033    
 checkperc> Increasing con cutoff atoms    45   50 from     0.11412E-01 to     0.11615E-01 ref=     2.4588    
 checkperc> Increasing con cutoff atoms    45   51 from     0.39300E-01 to     0.41051E-01 ref=     2.6136    
 checkperc> Increasing con cutoff atoms    48   51 from     0.15637E-01 to     0.16222E-01 ref=     2.0285    
 checkperc> Increasing con cutoff atoms    49   51 from     0.77608E-02 to     0.79452E-02 ref=     3.1099    
 checkperc> Increasing con cutoff atoms    94   96 from     0.13156E-02 to     0.13803E-02 ref=     1.4088    
 checkperc> Increasing con cutoff atoms    96  101 from     0.22376E-02 to     0.22687E-02 ref=     2.4431    
 checkperc> Increasing con cutoff atoms    96  103 from     0.35471E-02 to     0.39653E-02 ref=     2.8183    
 checkperc> Increasing con cutoff atoms    96  104 from     0.34849E-02 to     0.38805E-02 ref=     3.9011    
 checkperc> Increasing con cutoff atoms    97  103 from     0.47639E-02 to     0.53613E-02 ref=     3.8985    
 checkperc> Increasing con cutoff atoms    97  104 from     0.45949E-02 to     0.54008E-02 ref=     4.9814    
 Unconnected minimum 5 found its way to F set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     675 steps. Energy=    -534.5729912       time=       1.65
 Minus side of path:                     697 steps. Energy=    -533.5954839       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5729912  1.0268         -533.5461750 0.49309E-01     -533.5954839  10.538   8.821   2.223  48.127
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    14   20 from     0.98232E-02 to     0.98771E-02 ref=     3.3718    
 checkperc> Increasing con cutoff atoms    24   25 from     0.10350E-02 to     0.10455E-02 ref=     1.0124    
 checkperc> Increasing con cutoff atoms    62   66 from     0.12858E-01 to     0.13219E-01 ref=     2.4238    
 checkperc> Increasing con cutoff atoms    48   52 from     0.10142E-01 to     0.12119E-01 ref=     2.0059    
 checkperc> Increasing con cutoff atoms    49   52 from     0.18483E-01 to     0.22432E-01 ref=     2.4014    
 checkperc> Increasing con cutoff atoms    88   91 from     0.14154E-01 to     0.15107E-01 ref=     2.1588    
 checkperc> Increasing con cutoff atoms    90   97 from     0.12638E-01 to     0.13863E-01 ref=     4.7038    
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     875 steps. Energy=    -534.4250622       time=       2.34
 Minus side of path:                     642 steps. Energy=    -533.5954839       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4250622  1.5694         -532.8556921 0.73979         -533.5954839  17.266  14.297   6.278  17.043
        Known (#4)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 3_U 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=   102
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -528.7268150     RMS=.9384322063     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   14.61     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 805 RMS= 0.0725 Dev= 4.13% S= 7.13 time= 37.65
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.27

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     614 steps. Energy=    -534.9554512       time=       1.49
 Minus side of path:                     622 steps. Energy=    -534.0994144       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.9554512  8.8928         -526.0626516  8.0368         -534.0994144   5.869   5.509  12.202   8.769
        Known (#1)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     533.46    
 decide> The unconnected minima in the chain and their distances are:
     5        8.10     7 
 

 tryconnect> Interpolation for minima 5_F and 7_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=    92
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -523.7195535     RMS=1.800508727     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   14.53     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 0.0470 Dev= 0.41% S= 7.76 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.97

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     604 steps. Energy=    -533.2511601       time=       1.46
 Minus side of path:                     684 steps. Energy=    -534.5729912       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2511601 0.24527E-01     -533.2266329  1.3464         -534.5729912  10.285   9.750   3.153  33.935
        Known (#5)                                              Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -534.9554512  8.8928        -526.0626516  8.0368        -534.0994144   5.869   5.509  12.202   8.769
   1     -534.0994144  5.3442        -528.7551787  5.6699        -534.4250622  28.290  24.239   3.202  33.416
   4     -534.4250622  1.5694        -532.8556921 0.73979        -533.5954839  17.266  14.297   6.278  17.043
   3     -533.5954839 0.49309E-01    -533.5461750  1.0268        -534.5729912  10.538   8.821   2.223  48.127
   6     -534.5729912  1.3464        -533.2266329 0.24527E-01    -533.2511601  10.285   9.750   3.153  33.935
   2     -533.2511601  1.3845        -531.8666985 0.36367        -532.2303708   6.188   5.924   9.366  11.424

 Number of TS in the path       =      6
 Number of cycles               =      4

 Elapsed time=                               196.69
 OPTIM> # of energy calls=                         12 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             59552 time=         118.81 %= 60.4
 OPTIM> # of energy+gradient+Hessian calls=       733 time=          39.99 %= 20.3
