
 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 05/28/2012 at 09:48:40
  [-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


 KeyInt>> Using natural internal coordinates. # of coords =        315
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         65      3594
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -535.5839960     RMS force=    0.8367619325E-06
 OPTIM> Final energy  =    -535.3441868     RMS force=    0.9525758655E-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=     7612.3    
 decide> The unconnected minima in the chain and their distances are:
     2       19.67     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4388 Dev= 1.49% S= 26.92 time= 1.86
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=   9.31

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     602 steps. Energy=    -534.9644743       time=       1.45
 Minus side of path:                     689 steps. Energy=    -535.0498216       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.9644743 0.78298         -534.1814958 0.86833         -535.0498216   8.442   7.456   8.769  12.202
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 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=     15225.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.67     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 805 RMS= 0.1480 Dev= 4.37% S= 38.90 time= 37.15
 Following    3 images are candidates for TS:    1    9   19  
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):        135
 Converged to TS (number of iterations):         22
 DNEB run yielded 3 true transition state(s) time=  17.46

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     592 steps. Energy=    -535.5839960       time=       1.42
 Minus side of path:                     616 steps. Energy=    -536.4836176       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5839960 0.13172         -535.4522801  1.0313         -536.4836176   4.768   3.992   9.070  11.797
        Known (#1)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to S set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     761 steps. Energy=    -536.4836176       time=       1.91
 Minus side of path:                     633 steps. Energy=    -532.0705281       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.4836176  4.7924         -531.6912290 0.37930         -532.0705281  21.021  18.482   4.917  21.763
        Known (#5)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to S set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     622 steps. Energy=    -535.2356338       time=       1.50
 Minus side of path:                     715 steps. Energy=    -535.8189449       time=       1.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2356338  1.0734         -534.1622271  1.6567         -535.8189449  18.761  18.030   2.616  40.897
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1693.2    
 decide> The unconnected minima in the chain and their distances are:
     2        4.79     7     8       11.65     5 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1020 Dev= 0.03% S= 4.82 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.57

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     594 steps. Energy=    -535.2356338       time=       1.43
 Minus side of path:                     558 steps. Energy=    -535.3441868       time=       1.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2356338 0.24956         -534.9860704 0.35812         -535.3441868   5.017   4.793   4.425  24.179
        Known (#7)                                              Known (#2)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 5_S and 8_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 3.2405 Dev= 1.22% S= 17.74 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   6.69

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     646 steps. Energy=    -534.9644743       time=       1.57
 Minus side of path:                     693 steps. Energy=    -536.4836176       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.9644743  3.3546         -531.6099059  4.8737         -536.4836176  21.335  14.878   4.535  23.593
        *NEW* (Placed in 9)                                     Known (#5)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1723.1    
 decide> The unconnected minima in the chain and their distances are:
     8       11.99     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 8_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.5089 Dev= 1.05% S= 18.09 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   7.05
 isnewts> transition state is the same as number        6 energy=     -531.6099058636
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     700 steps. Energy=    -536.4836176       time=       1.73
 Minus side of path:                     659 steps. Energy=    -534.9644743       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.4836176  4.8737         -531.6099059  3.3546         -534.9644743  21.337  14.883   4.533  23.605
        Known (#5)                                              Known (#9)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2049.2    
 decide> The unconnected minima in the chain and their distances are:
     8       12.70     9 
 

 tryconnect> 105-iteration DNEB run for minima 8_F and 9_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3203 Dev= 0.11% S= 13.29 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   7.57

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     671 steps. Energy=    -535.8189449       time=       1.65
 Minus side of path:                     632 steps. Energy=    -536.4836176       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.8189449 0.18209         -535.6368536 0.84676         -536.4836176   7.368   6.158  10.608  10.087
        Known (#8)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     973.51    
 decide> The unconnected minima in the chain and their distances are:
    10        9.91     5 
 

 checkpair> Energies of the minima in the pair     5   10 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 5_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.1443 Dev= 1.37% S= 15.28 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        142
 DNEB run yielded 1 true transition state(s) time=  12.86

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     577 steps. Energy=    -534.1307190       time=       1.38
 Minus side of path:                     648 steps. Energy=    -536.4836176       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.1307190 0.16557E-01     -534.1141624  2.3695         -536.4836176   7.849   7.072   2.880  37.153
        *NEW* (Placed in 11)                                    Known (#5)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1218.8    
 decide> The unconnected minima in the chain and their distances are:
    10       10.68     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 10_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.5689 Dev= 1.41% S= 16.70 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.90

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     640 steps. Energy=    -534.9644743       time=       1.56
 Minus side of path:                     705 steps. Energy=    -536.4836176       time=       1.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.9644743  3.3546         -531.6099059  4.8737         -536.4836176  21.336  14.880   4.533  23.603
        Known (#3)                                              Known (#10)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     971.56    
 decide> The unconnected minima in the chain and their distances are:
     3        9.90     9 
 

 checkpair> Energies of the minima in the pair     3    9 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_F and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 4.7617 Dev= 1.49% S= 15.70 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        153
 DNEB run yielded 1 true transition state(s) time=  14.45

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     566 steps. Energy=    -534.5097767       time=       1.35
 Minus side of path:                     599 steps. Energy=    -534.9644743       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5097767 0.60799E-01     -534.4489781 0.51550         -534.9644743   8.977   8.624   3.439  31.111
        *NEW* (Placed in 12)                                    Known (#3)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     127.79    
 decide> The unconnected minima in the chain and their distances are:
    12        5.04     5 
 

 tryconnect> 70-iteration DNEB run for minima 5_S and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6068 Dev= 2.69% S= 5.51 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.25

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     617 steps. Energy=    -534.5097767       time=       1.49
 Minus side of path:                    1068 steps. Energy=    -535.5411205       time=       2.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5097767 0.77037E-01     -534.4327397  1.1084         -535.5411205  18.962  17.315   2.530  42.294
        Known (#12)                                             *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     255.58    
 decide> The unconnected minima in the chain and their distances are:
    12        5.04     5 
 

 tryconnect> 385-iteration DNEB run for minima 5_S and 12_F using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 385 RMS= 0.0396 Dev= 4.87% S= 7.07 time= 8.61
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.30

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     637 steps. Energy=    -536.4836176       time=       1.55
 Minus side of path:                     593 steps. Energy=    -534.5097767       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.4836176  8.5732         -527.9104596  6.5993         -534.5097767   7.065   5.037   3.487  30.682
        Known (#5)                                              Known (#12)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   2     -535.5839960 0.13172        -535.4522801  1.0313        -536.4836176   4.768   3.992   9.070  11.797
  13     -536.4836176  8.5732        -527.9104596  6.5993        -534.5097767   7.065   5.037   3.487  30.682
  11     -534.5097767 0.60799E-01    -534.4489781 0.51550        -534.9644743   8.977   8.624   3.439  31.111
  10     -534.9644743  3.3546        -531.6099059  4.8737        -536.4836176  21.336  14.880   4.533  23.603
   8     -536.4836176 0.84676        -535.6368536 0.18209        -535.8189449   7.368   6.158  10.608  10.087
   4     -535.8189449  1.6567        -534.1622271  1.0734        -535.2356338  18.761  18.030   2.616  40.897
   5     -535.2356338 0.24956        -534.9860704 0.35812        -535.3441868   5.017   4.793   4.425  24.179

 Number of TS in the path       =      7
 Number of cycles               =     10

 Elapsed time=                               184.43
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             52237 time=         103.13 %= 55.9
 OPTIM> # of energy+gradient+Hessian calls=       891 time=          47.56 %= 25.8
