
 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 05/24/2012 at 11:03:19
  [-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> 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
 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> 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=    -523.5602712     RMS force=    0.8945014489E-06
 OPTIM> Final energy  =    -535.8471680     RMS force=    0.9673476979E-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 is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     67050.    
 decide> The unconnected minima in the chain and their distances are:
     2       40.63     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 2_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4404380788    
 Double-ended search iterations= 420 RMS= 0.1062 Dev= 3.63% S= 51.38 time= 10.14
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):         20
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  29.23

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     634 steps. Energy=    -523.5602712       time=       1.61
 Minus side of path:                     658 steps. Energy=    -524.4763572       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -523.5602712 0.41724         -523.1430294  1.3333         -524.4763572   5.682   5.300  11.460   9.336
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     67181.    
 decide> The unconnected minima in the chain and their distances are:
     2       40.65     3 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 3_S using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4855829818    
 Double-ended search iterations= 420 RMS= 0.2671 Dev= 2.71% S= 50.56 time= 10.09
 Following    1 images are candidates for TS:    9  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  26.18
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.13410E+06
 decide> The unconnected minima in the chain and their distances are:
     2       40.63     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1300625854    
 Double-ended search iterations= 805 RMS= 0.0371 Dev= 5.30% S= 60.18 time= 37.23
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=  10.92

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     648 steps. Energy=    -535.8471680       time=       1.63
 Minus side of path:                     601 steps. Energy=    -535.6982408       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.8471680  1.3041         -534.5430308  1.1552         -535.6982408   6.265   5.602   8.578  12.473
        Known (#2)                                              *NEW* (Placed in 4)
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     60198.    
 decide> The unconnected minima in the chain and their distances are:
     4       39.19     3 
 

 tryconnect> 385-iteration DNEB run for minima 3_S and 4_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 385 RMS= 0.1708 Dev= 1.94% S= 48.19 time= 8.52
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  24.28
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     60388.    
 decide> The unconnected minima in the chain and their distances are:
     4       39.23     1 
 

 tryconnect> 385-iteration DNEB run for minima 1_S and 4_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 385 RMS= 0.1137 Dev= 1.41% S= 48.83 time= 8.50
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):         21
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  28.28
 isnewts> transition state is the same as number        1 energy=     -523.1430293547
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     646 steps. Energy=    -523.5602712       time=       1.60
 Minus side of path:                     651 steps. Energy=    -524.4763572       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -523.5602712 0.41724         -523.1430294  1.3333         -524.4763572   5.682   5.300  11.450   9.345
        Known (#1)                                              Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.12040E+06
 decide> The unconnected minima in the chain and their distances are:
     4       39.19     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 4_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.7242371427E-01
 Double-ended search iterations= 805 RMS= 0.0313 Dev= 6.70% S= 60.91 time= 37.15
 Following    2 images are candidates for TS:    1    8  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         55
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  32.35

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     691 steps. Energy=    -524.4763572       time=       1.74
 Minus side of path:                     987 steps. Energy=    -537.0476705       time=       2.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -524.4763572 0.56052         -523.9158376  13.132         -537.0476705  39.774  36.315   2.047  52.278
        Known (#3)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     6706.9    
 decide> The unconnected minima in the chain and their distances are:
     4       18.86     5 
 

 tryconnect> 175-iteration DNEB run for minima 4_F and 5_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1515 Dev= 0.65% S= 20.50 time= 1.77
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.42

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     589 steps. Energy=    -535.0956331       time=       1.45
 Minus side of path:                     633 steps. Energy=    -537.0476705       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0956331 0.57841         -534.5172193  2.5305         -537.0476705   5.939   5.080   7.017  15.248
        *NEW* (Placed in 6)                                     Known (#5)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     6030.2    
 decide> The unconnected minima in the chain and their distances are:
     4       18.20     6 
 

 tryconnect> 175-iteration DNEB run for minima 4_F and 6_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2363 Dev= 0.62% S= 19.56 time= 1.78
 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=  24.85
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     8728.0    
 decide> The unconnected minima in the chain and their distances are:
     2       20.59     5 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 5_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1138 Dev= 0.79% S= 22.34 time= 2.55
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   6.55

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     808 steps. Energy=    -537.3209327       time=       2.12
 Minus side of path:                     827 steps. Energy=    -535.8471680       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.3209327  3.7767         -533.5441957  2.3030         -535.8471680  21.143  14.831   4.547  23.532
        *NEW* (Placed in 7)                                     Known (#2)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     4590.1    
 decide> The unconnected minima in the chain and their distances are:
     7       16.62     5 
 

 tryconnect> 140-iteration DNEB run for minima 5_S and 7_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1216 Dev= 0.09% S= 17.16 time= 1.14
 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=  27.43
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     5075.8    
 decide> The unconnected minima in the chain and their distances are:
     7       17.19     6 
 

 tryconnect> 175-iteration DNEB run for minima 6_S and 7_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1314 Dev= 0.34% S= 18.13 time= 1.77
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.51

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     584 steps. Energy=    -536.2837564       time=       1.44
 Minus side of path:                     637 steps. Energy=    -538.2240813       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.2837564 0.60092         -535.6828377  2.5412         -538.2240813   5.932   5.068   6.737  15.883
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     3598.8    
 decide> The unconnected minima in the chain and their distances are:
     7       15.03     9     9        5.88     5 
 

 tryconnect> 140-iteration DNEB run for minima 7_F and 9_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 5.6450 Dev= 0.32% S= 15.31 time= 1.14
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         33
 Converged to TS (number of iterations):         56
 DNEB run yielded 2 true transition state(s) time=   9.67
 isnewts> transition state is the same as number        8 energy=     -536.9731436105
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     633 steps. Energy=    -537.3209327       time=       1.58
 Minus side of path:                     762 steps. Energy=    -538.2240813       time=       1.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.3209327 0.34779         -536.9731436  1.2509         -538.2240813  16.549  15.037   4.267  25.074
        Known (#7)                                              Known (#9)
 Unconnected minimum 9 found its way to F set.

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     637 steps. Energy=    -537.3209327       time=       1.59
 Minus side of path:                     769 steps. Energy=    -538.2240813       time=       2.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.3209327 0.34779         -536.9731436  1.2509         -538.2240813  16.550  15.040   4.233  25.276
        Known (#7)                                              Known (#9)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 5_S and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.4140 Dev= 0.88% S= 6.62 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.08

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     594 steps. Energy=    -538.2240813       time=       1.46
 Minus side of path:                     603 steps. Energy=    -537.0476705       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.2240813  1.4627         -536.7613973 0.28627         -537.0476705   6.974   5.885  19.091   5.605
        Known (#9)                                              Known (#5)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -523.5602712 0.41724        -523.1430294  1.3333        -524.4763572   5.682   5.300  11.460   9.336
   4     -524.4763572 0.56052        -523.9158376  13.132        -537.0476705  39.774  36.315   2.047  52.278
  10     -537.0476705 0.28627        -536.7613973  1.4627        -538.2240813   6.974   5.885  19.091   5.605
   8     -538.2240813  1.2509        -536.9731436 0.34779        -537.3209327  16.549  15.037   4.267  25.074
   6     -537.3209327  3.7767        -533.5441957  2.3030        -535.8471680  21.143  14.831   4.547  23.532

 Number of TS in the path       =      5
 Number of cycles               =     12

 Elapsed time=                               391.12
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             94860 time=         188.82 %= 48.3
 OPTIM> # of energy+gradient+Hessian calls=      2226 time=         121.25 %= 31.0
