
 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 22:12:31
  [-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=    -523.1770051     RMS force=    0.9551309506E-06
 OPTIM> Final energy  =    -531.3500370     RMS force=    0.9805616051E-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      59.21322786    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     45466.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.63     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=    17
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    364 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    389 steps, energy/image=    -502.7631637     RMS=1.302622895     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   41.28     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.2736 Dev= 2.44% S= 48.94 time= 10.57
 Following    2 images are candidates for TS:    1    6  
 Converged to TS (number of iterations):        149
 Converged to TS (number of iterations):         91
 DNEB run yielded 2 true transition state(s) time=  26.87

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     677 steps. Energy=    -529.3917836       time=       2.03
 Minus side of path:                    1010 steps. Energy=    -537.1583276       time=       3.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.3917836 0.87657         -528.5152101  8.6431         -537.1583276  28.519  24.780   3.424  31.250
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    23   24 from     0.11753E-01 to     0.12340E-01 ref=     2.2454    
 checkperc> Increasing con cutoff atoms    25   27 from     0.11923     to     0.12032     ref=     2.8684    
 checkperc> Increasing con cutoff atoms    86   87 from     0.32840E-02 to     0.32865E-02 ref=     1.0097    
 checkperc> Increasing con cutoff atoms     1    7 from     0.38039E-02 to     0.44248E-02 ref=     2.1151    
 checkperc> Increasing con cutoff atoms    23   25 from     0.67628E-02 to     0.72026E-02 ref=     3.1354    
 checkperc> Increasing con cutoff atoms    72   75 from     0.22303E-01 to     0.23440E-01 ref=     2.0818    
 checkperc> Increasing con cutoff atoms    72   76 from     0.39426E-01 to     0.42105E-01 ref=     2.4666    
 checkperc> Increasing con cutoff atoms    76   78 from     0.13230E-02 to     0.13421E-02 ref=     1.0899    
 checkperc> Increasing con cutoff atoms    80   81 from     0.94971E-02 to     0.10126E-01 ref=     2.2024    
 checkperc> Increasing con cutoff atoms    90  105 from     0.40654E-01 to     0.41056E-01 ref=     2.5621    
 checkperc> Increasing con cutoff atoms    96  103 from     0.35471E-02 to     0.43342E-02 ref=     2.8183    
 checkperc> Increasing con cutoff atoms    96  104 from     0.34849E-02 to     0.44792E-02 ref=     3.9011    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     655 steps. Energy=    -531.2426897       time=       1.69
 Minus side of path:                     667 steps. Energy=    -531.1411435       time=       1.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2426897  4.7448         -526.4979392  4.6432         -531.1411435  16.805  10.381  14.232   7.518
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    50   52 from     0.28126E-02 to     0.28302E-02 ref=     1.0112    
 checkperc> Increasing con cutoff atoms    59   61 from     0.25622E-02 to     0.28077E-02 ref=     1.0894    
 checkperc> Increasing con cutoff atoms    84   87 from     0.11952E-01 to     0.13019E-01 ref=     2.0116    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     28681.    
 decide> The unconnected minima in the chain and their distances are:
     2       18.91     3     3       27.93     1 
 

 tryconnect> Interpolation for minima 2_F 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=    51
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    72
 intlbfgs> Backtracking      2 steps, current active atoms=    83
 intlbfgs> Backtracking      3 steps, current active atoms=    82
 intlbfgs> Backtracking      4 steps, current active atoms=    83
 intlbfgs> Backtracking      5 steps, current active atoms=   102
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      7 steps, current active atoms=   101
 intlbfgs> Backtracking      8 steps, current active atoms=    95
 intlbfgs> Backtracking      9 steps, current active atoms=    88
 intlbfgs> Backtracking     10 steps, current active atoms=   100
 intlbfgs> Backtracking     11 steps, current active atoms=   107
 intlbfgs> Backtracking     12 steps, current active atoms=   107
 intlbfgs> Backtracking     13 steps, current active atoms=    96
 intlbfgs> Backtracking     14 steps, current active atoms=   106
 intlbfgs> switch on true potential at step   4516 fraction=    0.990000 images=     3 time=       2.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   4541 steps, energy/image=    -515.1869652     RMS=1.178876902     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   25.25     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1523 Dev= 1.65% S= 26.74 time= 3.62
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.91

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     724 steps. Energy=    -531.3500370       time=       2.02
 Minus side of path:                     651 steps. Energy=    -531.4867719       time=       1.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3500370  5.1880         -526.1620707  5.3247         -531.4867719  18.000  10.341  14.835   7.213
        Known (#2)                                              *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    25   26 from     0.92060E-02 to     0.93258E-02 ref=     2.1368    
 checkperc> Increasing con cutoff atoms    59   70 from     0.47537E-01 to     0.47792E-01 ref=     2.5469    
 Unconnected minimum 7 found its way to F set.

 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=    23
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    211 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    236 steps, energy/image=    -509.0254787     RMS=.8944229273     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   38.38     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 385 RMS= 0.5511 Dev= 2.00% S= 30.76 time= 8.87
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   7.57

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     661 steps. Energy=    -523.1770051       time=       1.64
 Minus side of path:                    1059 steps. Energy=    -534.5657659       time=       3.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -523.1770051 0.92149E-01     -523.0848563  11.481         -534.5657659  39.797  37.684   2.303  46.465
        Known (#1)                                              *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    12   13 from     0.61094E-03 to     0.61535E-03 ref=     1.0916    
 checkperc> Increasing con cutoff atoms    37   38 from     0.80380E-02 to     0.81538E-02 ref=     2.2437    
 checkperc> Increasing con cutoff atoms    42   53 from     0.51034E-01 to     0.51283E-01 ref=     2.5526    
 checkperc> Increasing con cutoff atoms    88   89 from     0.12983E-02 to     0.14671E-02 ref=     1.0891    
 checkperc> Increasing con cutoff atoms    95  104 from     0.46568E-02 to     0.47810E-02 ref=     4.3153    
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     11129.    
 decide> The unconnected minima in the chain and their distances are:
     7       16.90     3     4       18.44     8 
 

 tryconnect> Interpolation for minima 3_U and 7_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=    55
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     53 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     78 steps, energy/image=    -481.8461314     RMS=14.10035993     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   23.01     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 210 RMS= 0.7938 Dev= 0.81% S= 17.30 time= 2.57
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   6.10

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1020 steps. Energy=    -537.1583276       time=       2.89
 Minus side of path:                     603 steps. Energy=    -529.3917836       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.1583276  7.9070         -529.2513455 0.14044         -529.3917836  26.487  24.938   3.748  28.551
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_U and 8_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=    33
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    105 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    130 steps, energy/image=    -202.8040519     RMS=17.55985999     images=   4
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      4     8 dist=   33.23     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 315 RMS= 0.0910 Dev= 1.61% S= 19.75 time= 5.80
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   7.95

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     722 steps. Energy=    -537.1583276       time=       1.86
 Minus side of path:                     791 steps. Energy=    -534.5657659       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.1583276  4.7165         -532.4418191  2.1239         -534.5657659  21.678  18.459   2.852  37.515
        Known (#4)                                              Known (#8)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     6868.4    
 decide> The unconnected minima in the chain and their distances are:
     7       18.99     4 
 

 tryconnect> Interpolation for minima 4_S and 7_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     90 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    115 steps, energy/image=    -522.4473774     RMS=.8404228098     images=   4
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      4     7 dist=   33.25     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 315 RMS= 0.1302 Dev= 0.99% S= 19.48 time= 5.83
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.68

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     610 steps. Energy=    -531.4867719       time=       1.55
 Minus side of path:                     761 steps. Energy=    -537.1583276       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4867719 0.17558         -531.3111919  5.8471         -537.1583276  20.105  18.995   2.727  39.244
        Known (#7)                                              Known (#4)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -523.1770051 0.92149E-01    -523.0848563  11.481        -534.5657659  39.797  37.684   2.303  46.465
   6     -534.5657659  2.1239        -532.4418191  4.7165        -537.1583276  21.678  18.459   2.852  37.515
   7     -537.1583276  5.8471        -531.3111919 0.17558        -531.4867719  20.105  18.995   2.727  39.244
   3     -531.4867719  5.3247        -526.1620707  5.1880        -531.3500370  18.000  10.341  14.835   7.213

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

 Elapsed time=                               131.55
 OPTIM> # of energy calls=                         12 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             34817 time=          70.23 %= 53.4
 OPTIM> # of energy+gradient+Hessian calls=       534 time=          31.01 %= 23.6
