
 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 09:39:13
  [-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=    -532.4786512     RMS force=    0.8815864288E-06
 OPTIM> Final energy  =    -528.9172192     RMS force=    0.9959710030E-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=     7889.3    
 decide> The unconnected minima in the chain and their distances are:
     2       19.91     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 175 RMS= 0.3701 Dev= 1.37% S= 24.40 time= 1.71
 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=  24.23
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     15779.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.91     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 805 RMS= 0.1696 Dev= 4.58% S= 32.30 time= 36.83
 Following    3 images are candidates for TS:    7   12   20  
 Converged to TS (number of iterations):        114
 Converged to TS (number of iterations):        203
 Converged to TS (number of iterations):         33
 DNEB run yielded 3 true transition state(s) time=  34.88

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     558 steps. Energy=    -533.2255430       time=       1.36
 Minus side of path:                     620 steps. Energy=    -534.3412942       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2255430 0.21171         -533.0138343  1.3275         -534.3412942   5.713   5.504  10.494  10.196
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     817 steps. Energy=    -536.0534499       time=       2.16
 Minus side of path:                     611 steps. Energy=    -533.1290388       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0534499  2.9274         -533.1260140 0.30247E-02     -533.1290388  12.232  11.999   3.239  33.037
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     742 steps. Energy=    -533.2255430       time=       1.91
 Minus side of path:                     648 steps. Energy=    -529.3222250       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2255430  5.5295         -527.6960300  1.6262         -529.3222250  20.122  17.710   2.884  37.100
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     3348.9    
 decide> The unconnected minima in the chain and their distances are:
     2        4.59     8     7        9.91     3     3       13.16     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2344 Dev= 0.45% S= 5.00 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.30

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     607 steps. Energy=    -528.9172192       time=       1.50
 Minus side of path:                     650 steps. Energy=    -529.3222250       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.9172192 0.10080         -528.8164172 0.50581         -529.3222250   5.609   4.590  20.010   5.347
        Known (#2)                                              Known (#8)
 Unconnected minimum 8 found its way to F set.

 checkpair> Energies of the minima in the pair     3    7 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_U and 7_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 4.6228 Dev= 4.29% S= 14.46 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.67

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     614 steps. Energy=    -532.1827447       time=       1.53
 Minus side of path:                     627 steps. Energy=    -533.2255430       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1827447  7.9666         -524.2161688  9.0094         -533.2255430   5.335   4.505   7.041  15.197
        *NEW* (Placed in 9)                                     Known (#7)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 0.8949 Dev= 1.16% S= 16.04 time= 0.63
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.44

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     654 steps. Energy=    -531.9695271       time=       1.64
 Minus side of path:                     608 steps. Energy=    -531.6968194       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9695271  3.8370         -528.1325449  3.5643         -531.6968194   9.224   5.250  26.544   4.031
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     2972.4    
 decide> The unconnected minima in the chain and their distances are:
     9       10.45     3     3        6.58    10    10       11.56     1 
 

 tryconnect> 105-iteration DNEB run for minima 3_U and 9_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 4.1688 Dev= 3.14% S= 14.62 time= 0.61
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.21

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     638 steps. Energy=    -532.1827447       time=       1.60
 Minus side of path:                     625 steps. Energy=    -533.2255430       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1827447  2.5111         -529.6716904  3.5539         -533.2255430  16.218  10.550  14.231   7.519
        Known (#9)                                              Known (#3)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2257 Dev= 0.16% S= 6.75 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        124
 DNEB run yielded 1 true transition state(s) time=  12.86

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     615 steps. Energy=    -531.9098565       time=       1.53
 Minus side of path:                     572 steps. Energy=    -531.8176810       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9098565 0.11969         -531.7901629 0.27518E-01     -531.8176810   4.036   3.758  27.368   3.910
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 10_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.6737 Dev= 0.60% S= 12.98 time= 0.63
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.49
 isnewts> transition state is the same as number        6 energy=     -528.1325448985
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     627 steps. Energy=    -531.6968194       time=       1.56
 Minus side of path:                     668 steps. Energy=    -531.9695271       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6968194  3.5643         -528.1325449  3.8370         -531.9695271   9.226   5.258  26.166   4.089
        Known (#11)                                             Known (#10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1747.9    
 decide> The unconnected minima in the chain and their distances are:
     3        4.40    12    12       11.85     1 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1811 Dev= 0.05% S= 4.46 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.36

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     527 steps. Energy=    -531.9098565       time=       1.26
 Minus side of path:                     593 steps. Energy=    -533.2255430       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9098565 0.39613E-03     -531.9094604  1.3161         -533.2255430   4.480   4.404  12.515   8.550
        Known (#12)                                             Known (#3)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 12_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.4482 Dev= 1.48% S= 13.70 time= 0.61
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.59
 isnewts> transition state is the same as number        6 energy=     -528.1325448985
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1686.7    
 decide> The unconnected minima in the chain and their distances are:
    12        4.65    10    11       11.66     1 
 

 tryconnect> 70-iteration DNEB run for minima 10_U and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0962 Dev= 0.07% S= 4.76 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.08

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     679 steps. Energy=    -531.9695271       time=       1.70
 Minus side of path:                     577 steps. Energy=    -531.9098565       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9695271 0.15707         -531.8124608 0.97396E-01     -531.9098565   5.266   4.655   6.867  15.582
        Known (#10)                                             Known (#12)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 11_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3633 Dev= 0.16% S= 12.48 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.28

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     737 steps. Energy=    -533.0478937       time=       1.87
 Minus side of path:                     704 steps. Energy=    -532.3570695       time=       1.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0478937  2.7985         -530.2494109  2.1077         -532.3570695  17.830  13.036  12.793   8.364
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     179.01    
 decide> The unconnected minima in the chain and their distances are:
     3        4.07    14    15        4.82     1 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 5.2745 Dev= 0.12% S= 4.18 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.04

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     624 steps. Energy=    -533.0478937       time=       1.53
 Minus side of path:                     583 steps. Energy=    -533.2255430       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0478937 0.91636E-02     -533.0387301 0.18681         -533.2255430   4.303   4.066   6.271  17.061
        Known (#14)                                             Known (#3)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0615 Dev= 0.04% S= 4.84 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.28

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     618 steps. Energy=    -532.3570695       time=       1.52
 Minus side of path:                     619 steps. Energy=    -532.4786512       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3570695 0.43679E-01     -532.3133901 0.16526         -532.4786512   5.464   4.817   2.154  49.670
        Known (#15)                                             Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  14     -532.4786512 0.16526        -532.3133901 0.43679E-01    -532.3570695   5.464   4.817   2.154  49.670
  12     -532.3570695  2.1077        -530.2494109  2.7985        -533.0478937  17.830  13.036  12.793   8.364
  13     -533.0478937 0.91636E-02    -533.0387301 0.18681        -533.2255430   4.303   4.066   6.271  17.061
   7     -533.2255430  3.5539        -529.6716904  2.5111        -532.1827447  16.218  10.550  14.231   7.519
   5     -532.1827447  7.9666        -524.2161688  9.0094        -533.2255430   5.335   4.505   7.041  15.197
   3     -533.2255430  5.5295        -527.6960300  1.6262        -529.3222250  20.122  17.710   2.884  37.100
   4     -529.3222250 0.50581        -528.8164172 0.10080        -528.9172192   5.609   4.590  20.010   5.347

 Number of TS in the path       =      7
 Number of cycles               =      7

 Elapsed time=                               208.11
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             52484 time=         104.62 %= 50.3
 OPTIM> # of energy+gradient+Hessian calls=      1123 time=          60.94 %= 29.3
