
 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 22:15:49
  [-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 = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 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    218
 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=    25
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>  654 Cartesian coordinates will be optimised for  218 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=    -447.3249508     RMS force=    0.9550050346E-06
 OPTIM> Final energy  =    -448.0341921     RMS force=    0.8557139743E-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

 checkperc> Increasing con cutoff atoms    78   79 from     0.10006E-02 to     0.12643E-02 ref=     1.0907    
 checkperc> Increasing con cutoff atoms    78   81 from     0.10242E-01 to     0.12360E-01 ref=     2.1605    
 checkperc> Increasing con cutoff atoms    78   83 from     0.36173E-01 to     0.37565E-01 ref=     2.5835    
 checkperc> Increasing con cutoff atoms    79   80 from     0.18073E-01 to     0.18194E-01 ref=     2.1490    
 checkperc> Increasing con cutoff atoms    80   83 from     0.39411E-02 to     0.40159E-02 ref=     1.5336    
 checkperc> Increasing con cutoff atoms    80   84 from     0.83640E-02 to     0.16710E-01 ref=     2.1594    
 checkperc> Increasing con cutoff atoms    80   85 from     0.12183E-01 to     0.20342E-01 ref=     2.1523    
 checkperc> Increasing con cutoff atoms    81   85 from     0.11597     to     0.15918     ref=     2.4580    
 checkperc> Increasing con cutoff atoms    83   88 from     0.10544E-01 to     0.18422E-01 ref=     2.4100    
 checkperc> Increasing con cutoff atoms    84   85 from     0.10146E-01 to     0.13600E-01 ref=     1.7631    
 checkperc> Increasing con cutoff atoms    84   87 from     0.10885     to     0.16767     ref=     3.1839    
 checkperc> Increasing con cutoff atoms    84   88 from     0.14005     to     0.21344     ref=     2.6522    
 checkperc> Increasing con cutoff atoms    92   93 from     0.97324E-02 to     0.11773E-01 ref=     2.1299    
 checkperc> Increasing con cutoff atoms    94  103 from     0.16420E-01 to     0.21042E-01 ref=     2.1454    
 checkperc> Increasing con cutoff atoms   170  173 from     0.13216E-01 to     0.13543E-01 ref=     2.0131    
 checkperc> Increasing con cutoff atoms   171  173 from     0.82345E-02 to     0.83056E-02 ref=     3.1361    
 checkperc> Increasing con cutoff atoms   172  176 from     0.36193E-01 to     0.36495E-01 ref=     2.4570    
 checkperc> Increasing con cutoff atoms   180  188 from     0.35120E-02 to     0.35621E-02 ref=     5.6712    
 checkperc> Increasing con cutoff atoms   181  188 from     0.55296E-02 to     0.55501E-02 ref=     6.7220    
 initialise> Interpolation metric value for minima 1 and 2 is      28.62045288    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     16223.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.29     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=    50
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    229 fraction=    0.990000 images=     3 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    254 steps, energy/image=    -384.6689672     RMS=13.01497182     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   34.38     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant     0.7909635100    
 Double-ended search iterations= 350 RMS= 0.1328 Dev= 1.61% S= 28.86 time= 26.18
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=  43.31

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1241 steps. Energy=    -452.3275124       time=      16.05
 Minus side of path:                    1449 steps. Energy=    -453.6281855       time=      16.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.3275124  6.7151         -445.6124062  8.0158         -453.6281855  40.270  32.502   1.852 117.695
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms     1    3 from     0.31415E-02 to     0.31877E-02 ref=     1.0117    
 checkperc> Increasing con cutoff atoms     1    5 from     0.22793E-02 to     0.24232E-02 ref=     1.4848    
 checkperc> Increasing con cutoff atoms     1   12 from     0.72996E-02 to     0.89212E-02 ref=     2.4931    
 checkperc> Increasing con cutoff atoms     2    3 from     0.81702E-02 to     0.87022E-02 ref=     1.6437    
 checkperc> Increasing con cutoff atoms     2    4 from     0.31571E-02 to     0.35628E-02 ref=     1.6370    
 checkperc> Increasing con cutoff atoms     2    6 from     0.12253E-02 to     0.15101E-02 ref=     2.9470    
 checkperc> Increasing con cutoff atoms     3    5 from     0.28901E-02 to     0.90750E-02 ref=     2.0699    
 checkperc> Increasing con cutoff atoms     3    6 from     0.19686E-01 to     0.26301E-01 ref=     2.3742    
 checkperc> Increasing con cutoff atoms     3    7 from     0.72729E-02 to     0.89098E-02 ref=     3.3770    
 checkperc> Increasing con cutoff atoms     5    8 from     0.42488E-02 to     0.44414E-02 ref=     2.1661    
 checkperc> Increasing con cutoff atoms     5   14 from     0.16452E-01 to     0.18170E-01 ref=     2.4647    
 checkperc> Increasing con cutoff atoms    16   41 from     0.57171E-01 to     0.59518E-01 ref=     4.2048    
 checkperc> Increasing con cutoff atoms    17   18 from     0.12576E-01 to     0.15681E-01 ref=     2.1422    
 checkperc> Increasing con cutoff atoms    74   76 from     0.16946E-02 to     0.18450E-02 ref=     1.3379    
 checkperc> Increasing con cutoff atoms    80   83 from     0.40159E-02 to     0.45465E-02 ref=     1.5336    
 checkperc> Increasing con cutoff atoms    84   87 from     0.16767     to     0.21193     ref=     3.1839    
 checkperc> Increasing con cutoff atoms    84   88 from     0.21344     to     0.22663     ref=     2.6522    
 checkperc> Increasing con cutoff atoms    86   88 from     0.18645E-02 to     0.28897E-02 ref=     1.2541    
 checkperc> Increasing con cutoff atoms    91   93 from     0.42498E-02 to     0.53579E-02 ref=     1.4706    
 checkperc> Increasing con cutoff atoms    92   93 from     0.11773E-01 to     0.11803E-01 ref=     2.1299    
 checkperc> Increasing con cutoff atoms    93   96 from     0.11841E-01 to     0.12758E-01 ref=     2.1627    
 checkperc> Increasing con cutoff atoms   104  107 from     0.32983E-01 to     0.39259E-01 ref=     2.8438    
 checkperc> Increasing con cutoff atoms   119  125 from     0.54425E-01 to     0.58457E-01 ref=     2.5657    
 checkperc> Increasing con cutoff atoms   122  130 from     0.80215E-01 to     0.89000E-01 ref=     2.7730    
 checkperc> Increasing con cutoff atoms   132  134 from     0.32989E-02 to     0.34772E-02 ref=     1.3383    
 checkperc> Increasing con cutoff atoms   143  145 from     0.14505E-01 to     0.15060E-01 ref=     2.5585    
 checkperc> Increasing con cutoff atoms   144  145 from     0.58322E-02 to     0.64871E-02 ref=     1.0188    
 checkperc> Increasing con cutoff atoms     1    5 from     0.24232E-02 to     0.27501E-02 ref=     1.4848    
 checkperc> Increasing con cutoff atoms     1   12 from     0.89212E-02 to     0.92090E-02 ref=     2.4931    
 checkperc> Increasing con cutoff atoms     2    3 from     0.87022E-02 to     0.90288E-02 ref=     1.6437    
 checkperc> Increasing con cutoff atoms     2    4 from     0.35628E-02 to     0.36528E-02 ref=     1.6370    
 checkperc> Increasing con cutoff atoms     2    6 from     0.15101E-02 to     0.20682E-02 ref=     2.9470    
 checkperc> Increasing con cutoff atoms     3    4 from     0.33944E-02 to     0.35266E-02 ref=     1.6375    
 checkperc> Increasing con cutoff atoms     3    5 from     0.90750E-02 to     0.10312E-01 ref=     2.0699    
 checkperc> Increasing con cutoff atoms     3    6 from     0.26301E-01 to     0.27358E-01 ref=     2.3742    
 checkperc> Increasing con cutoff atoms     3    7 from     0.89098E-02 to     0.91921E-02 ref=     3.3770    
 checkperc> Increasing con cutoff atoms     5    8 from     0.44414E-02 to     0.44956E-02 ref=     2.1661    
 checkperc> Increasing con cutoff atoms     5   13 from     0.58711E-02 to     0.66302E-02 ref=     2.3997    
 checkperc> Increasing con cutoff atoms     5   14 from     0.18170E-01 to     0.20492E-01 ref=     2.4647    
 checkperc> Increasing con cutoff atoms    12   14 from     0.25127E-02 to     0.25260E-02 ref=     1.3411    
 checkperc> Increasing con cutoff atoms    15   16 from     0.59065E-02 to     0.77285E-02 ref=     2.1277    
 checkperc> Increasing con cutoff atoms    17   18 from     0.15681E-01 to     0.17036E-01 ref=     2.1422    
 checkperc> Increasing con cutoff atoms    22   23 from     0.64606E-03 to     0.99807E-03 ref=     1.0843    
 checkperc> Increasing con cutoff atoms    22   26 from     0.16039E-02 to     0.18266E-02 ref=     2.2826    
 checkperc> Increasing con cutoff atoms    22   27 from     0.20176E-02 to     0.21597E-02 ref=     3.6652    
 checkperc> Increasing con cutoff atoms    22   33 from     0.14967E-02 to     0.16808E-02 ref=     3.6457    
 checkperc> Increasing con cutoff atoms    22   35 from     0.12006E-02 to     0.16274E-02 ref=     2.2454    
 checkperc> Increasing con cutoff atoms    23   26 from     0.23527E-02 to     0.26074E-02 ref=     3.3194    
 checkperc> Increasing con cutoff atoms    23   29 from     0.24557E-02 to     0.31903E-02 ref=     5.7150    
 checkperc> Increasing con cutoff atoms    23   33 from     0.18876E-02 to     0.31534E-02 ref=     4.6796    
 checkperc> Increasing con cutoff atoms    23   34 from     0.36344E-02 to     0.38577E-02 ref=     5.1294    
 checkperc> Increasing con cutoff atoms    23   35 from     0.16646E-02 to     0.27894E-02 ref=     3.3007    
 checkperc> Increasing con cutoff atoms    54   75 from     0.10156E-01 to     0.10277E-01 ref=     2.4176    
 checkperc> Increasing con cutoff atoms    74   76 from     0.18450E-02 to     0.27873E-02 ref=     1.3379    
 checkperc> Increasing con cutoff atoms    76   79 from     0.12561E-01 to     0.16573E-01 ref=     2.0951    
 checkperc> Increasing con cutoff atoms    77   79 from     0.86912E-01 to     0.98328E-01 ref=     2.8993    
 checkperc> Increasing con cutoff atoms    78   82 from     0.15545E-01 to     0.16674E-01 ref=     2.1552    
 checkperc> Increasing con cutoff atoms    80   81 from     0.21908E-02 to     0.23145E-02 ref=     1.0890    
 checkperc> Increasing con cutoff atoms    80   83 from     0.45465E-02 to     0.53077E-02 ref=     1.5336    
 checkperc> Increasing con cutoff atoms    91   95 from     0.27361E-01 to     0.28215E-01 ref=     2.4426    
 checkperc> Increasing con cutoff atoms    93   96 from     0.12758E-01 to     0.13544E-01 ref=     2.1627    
 checkperc> Increasing con cutoff atoms    95   96 from     0.10337E-02 to     0.12269E-02 ref=     1.0904    
 checkperc> Increasing con cutoff atoms   116  119 from     0.40450E-02 to     0.44665E-02 ref=     1.5414    
 checkperc> Increasing con cutoff atoms   117  118 from     0.12135E-01 to     0.13968E-01 ref=     1.7571    
 checkperc> Increasing con cutoff atoms   119  120 from     0.18071E-02 to     0.18197E-02 ref=     1.0894    
 checkperc> Increasing con cutoff atoms   119  125 from     0.58457E-01 to     0.62176E-01 ref=     2.5657    
 checkperc> Increasing con cutoff atoms   125  127 from     0.13663E-02 to     0.14157E-02 ref=     1.0936    
 checkperc> Increasing con cutoff atoms   144  145 from     0.64871E-02 to     0.65347E-02 ref=     1.0188    
 checkperc> Increasing con cutoff atoms   146  150 from     0.41675E-02 to     0.41730E-02 ref=     3.4039    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     32445.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.29     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=    50
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    270 fraction=    0.990000 images=    16 time=       2.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    295 steps, energy/image=    -433.9915585     RMS=1.154962738     images=  16
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   42.14     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 805 RMS= 0.0337 Dev= 4.19% S= 31.43 time= 137.22
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=  22.82

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1282 steps. Energy=    -448.0341921       time=      13.19
 Minus side of path:                    1642 steps. Energy=    -447.3249508       time=      18.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0341921  6.8129         -441.2212461  6.1037         -447.3249508  29.119  25.297   2.320  93.972
        Known (#2)                                              Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   2     -447.3249508  6.1037        -441.2212461  6.8129        -448.0341921  29.119  25.297   2.320  93.972

 Number of TS in the path       =      1
 Number of cycles               =      2

 Elapsed time=                               301.28
 OPTIM> # of energy calls=                          4 time=           0.03 %=  0.0
 OPTIM> # of energy+gradient calls=             31125 time=         228.84 %= 76.0
 OPTIM> # of energy+gradient+Hessian calls=        65 time=          19.82 %=  6.6
