
 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 11:24:27
  [-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=    -526.8295563     RMS force=    0.9646594325E-06
 OPTIM> Final energy  =    -534.8689755     RMS force=    0.8654188781E-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=     13245.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.66     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 2_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.3599 Dev= 2.38% S= 30.09 time= 3.58
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         77
 Converged to TS (number of iterations):         54
 DNEB run yielded 2 true transition state(s) time=  13.69

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     610 steps. Energy=    -531.5852213       time=       1.51
 Minus side of path:                     604 steps. Energy=    -530.0457696       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5852213  3.6997         -527.8854853  2.1603         -530.0457696   7.023   6.350   9.631  11.110
        *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:                     647 steps. Energy=    -533.8746835       time=       1.62
 Minus side of path:                     618 steps. Energy=    -534.8689755       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8746835  2.8679         -531.0068158  3.8622         -534.8689755  12.615   8.062  16.814   6.364
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     9571.7    
 decide> The unconnected minima in the chain and their distances are:
     2       18.12     3     4       15.35     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 3_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2821 Dev= 1.19% S= 20.54 time= 1.87
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.50

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     630 steps. Energy=    -533.1495783       time=       1.57
 Minus side of path:                     642 steps. Energy=    -531.5852213       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1495783  3.8475         -529.3020513  2.2832         -531.5852213   7.869   7.350   7.176  14.910
        *NEW* (Placed in 6)                                     Known (#3)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2974 Dev= 0.35% S= 16.15 time= 1.23
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   6.76

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     626 steps. Energy=    -527.0205591       time=       1.90
 Minus side of path:                     648 steps. Energy=    -526.9130275       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -527.0205591  1.0901         -525.9304480 0.98258         -526.9130275  15.248  13.868   5.458  19.605
        *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      3 steps with      2 missing connections, weight=     3499.5    
 decide> The unconnected minima in the chain and their distances are:
     2       15.04     8     7        4.62     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 8_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3827 Dev= 0.74% S= 17.97 time= 1.27
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.35

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     626 steps. Energy=    -532.3406329       time=       1.55
 Minus side of path:                     671 steps. Energy=    -530.8408182       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3406329  3.7609         -528.5797621  2.2611         -530.8408182   7.842   6.859  10.143  10.550
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0935 Dev= 0.14% S= 4.76 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.51

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     666 steps. Energy=    -527.0205591       time=       1.67
 Minus side of path:                     613 steps. Energy=    -526.8295563       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -527.0205591 0.21035         -526.8102080 0.19348E-01     -526.8295563   5.206   4.621  21.452   4.988
        Known (#7)                                              Known (#1)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     2340.8    
 decide> The unconnected minima in the chain and their distances are:
     2        5.74     9    10       12.91     8 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3018 Dev= 1.40% S= 7.23 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.24

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     636 steps. Energy=    -534.8689755       time=       1.59
 Minus side of path:                     614 steps. Energy=    -532.3406329       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8689755  6.9264         -527.9425315  4.3981         -532.3406329   7.475   5.750  28.414   3.766
        Known (#2)                                              Known (#9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 8_S and 10_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4937 Dev= 0.31% S= 13.86 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        161
 DNEB run yielded 1 true transition state(s) time=  15.58

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     661 steps. Energy=    -532.1980829       time=       1.65
 Minus side of path:                     663 steps. Energy=    -534.4220431       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1980829 0.67735         -531.5207280  2.9013         -534.4220431  12.845   5.904  26.413   4.051
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2565.7    
 decide> The unconnected minima in the chain and their distances are:
     9       13.69     8 
 

 tryconnect> 140-iteration DNEB run for minima 8_S and 9_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.7663 Dev= 0.35% S= 15.31 time= 1.23
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   8.19

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     631 steps. Energy=    -530.3532566       time=       1.57
 Minus side of path:                     652 steps. Energy=    -532.0008553       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.3532566  2.0669         -528.2863969  3.7145         -532.0008553   7.944   6.669  10.622  10.074
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     2711.5    
 decide> The unconnected minima in the chain and their distances are:
     2        7.40    14    13       13.21     8 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4571 Dev= 0.10% S= 8.35 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   8.09

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     630 steps. Energy=    -534.8689755       time=       1.56
 Minus side of path:                     556 steps. Energy=    -534.1172894       time=       1.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8689755 0.82382         -534.0451567 0.72133E-01     -534.1172894   8.402   8.208   4.935  21.680
        Known (#2)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 8_S and 13_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3605 Dev= 0.57% S= 14.96 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.61

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     609 steps. Energy=    -528.0599278       time=       1.51
 Minus side of path:                     641 steps. Energy=    -527.3979847       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.0599278 0.72868         -527.3312455 0.66739E-01     -527.3979847   5.038   4.842   7.443  14.376
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 17 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     1490.9    
 decide> The unconnected minima in the chain and their distances are:
    10        9.17    13    13        6.54    16    17        7.60     8 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8165 Dev= 0.97% S= 10.76 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.90

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     632 steps. Energy=    -530.3532566       time=       1.57
 Minus side of path:                     643 steps. Energy=    -528.5512080       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.3532566  6.0701         -524.2831798  4.2680         -528.5512080   8.580   6.309  21.199   5.047
        Known (#13)                                             *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 13_U and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3180 Dev= 0.35% S= 6.66 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.60

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     617 steps. Energy=    -528.0599278       time=       1.58
 Minus side of path:                     648 steps. Energy=    -530.3532566       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.0599278 0.24595E-01     -528.0353329  2.3179         -530.3532566   6.988   6.545   6.914  15.477
        Known (#16)                                             Known (#13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_S and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 4.7085 Dev= 0.34% S= 8.29 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.36

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     670 steps. Energy=    -527.3979847       time=       1.68
 Minus side of path:                     638 steps. Energy=    -526.9130275       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -527.3979847 0.59924         -526.7987402 0.11429         -526.9130275   8.531   7.607  14.623   7.317
        Known (#17)                                             Known (#8)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 18 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     567.74    
 decide> The unconnected minima in the chain and their distances are:
    10        8.28    18 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4260 Dev= 0.18% S= 9.05 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   8.79

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     630 steps. Energy=    -532.0116527       time=       1.60
 Minus side of path:                     632 steps. Energy=    -532.1980829       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0116527 0.11918         -531.8924771 0.30561         -532.1980829   6.708   5.838  11.447   9.347
        *NEW* (Placed in 19)                                    Known (#11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 19 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     771.79    
 decide> The unconnected minima in the chain and their distances are:
     9        9.17    14 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3929 Dev= 0.81% S= 10.88 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.51

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     649 steps. Energy=    -532.0008553       time=       1.60
 Minus side of path:                     621 steps. Energy=    -530.2439070       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0008553  5.9753         -526.0255501  4.2184         -530.2439070   8.078   6.174  23.251   4.602
        Known (#14)                                             *NEW* (Placed in 20)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 20 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     440.03    
 decide> The unconnected minima in the chain and their distances are:
     9        7.61    20 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 20_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5047 Dev= 0.13% S= 8.49 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   8.84

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     595 steps. Energy=    -532.3406329       time=       1.46
 Minus side of path:                     562 steps. Energy=    -532.1398204       time=       1.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3406329 0.31178         -532.0288565 0.11096         -532.1398204   7.719   7.416   4.917  21.762
        Known (#9)                                              *NEW* (Placed in 21)
 Unconnected minimum 21 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 21 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     569.37    
 decide> The unconnected minima in the chain and their distances are:
    21        8.29    20 
 

 tryconnect> 70-iteration DNEB run for minima 20_S and 21_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4329 Dev= 0.20% S= 9.04 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   8.51

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     602 steps. Energy=    -533.3568194       time=       1.48
 Minus side of path:                     619 steps. Energy=    -534.0557700       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3568194 0.38235         -532.9744711  1.0813         -534.0557700   8.290   6.946   8.701  12.298
        *NEW* (Placed in 22)                                    *NEW* (Placed in 23)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 23 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     811.62    
 decide> The unconnected minima in the chain and their distances are:
     2        7.40    14 
 

 tryconnect> 595-iteration DNEB run for minima 2_F and 14_S using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 595 RMS= 0.1032 Dev= 6.93% S= 14.65 time= 20.38
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.19

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     710 steps. Energy=    -536.2359429       time=       1.88
 Minus side of path:                     628 steps. Energy=    -532.0008553       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.2359429  4.6974         -531.5385536 0.46230         -532.0008553  19.895  17.205   2.034  52.616
        *NEW* (Placed in 24)                                    Known (#14)
 Unconnected minimum 24 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 24 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     820.00    
 decide> The unconnected minima in the chain and their distances are:
    15        9.36    14 
 

 tryconnect> 70-iteration DNEB run for minima 14_S and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4183 Dev= 0.09% S= 10.10 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   6.81
 isnewts> transition state is the same as number       19 energy=     -531.5385535842
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     711 steps. Energy=    -536.2359429       time=       1.86
 Minus side of path:                     628 steps. Energy=    -532.0008553       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.2359429  4.6974         -531.5385536 0.46230         -532.0008553  19.898  17.208   2.028  52.758
        Known (#24)                                             Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 24 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     826.84    
 decide> The unconnected minima in the chain and their distances are:
     2        9.39    13 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4205 Dev= 0.46% S= 10.44 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.82
 isnewts> transition state is the same as number        9 energy=     -528.2863968882
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     643 steps. Energy=    -530.3532566       time=       1.58
 Minus side of path:                     645 steps. Energy=    -532.0008553       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.3532566  2.0669         -528.2863969  3.7145         -532.0008553   7.945   6.669  10.629  10.066
        Known (#13)                                             Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 24 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     873.27    
 decide> The unconnected minima in the chain and their distances are:
     9        9.56    18 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3870 Dev= 0.41% S= 10.57 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.80

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     663 steps. Energy=    -530.2439070       time=       1.66
 Minus side of path:                     633 steps. Energy=    -528.5512080       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2439070  3.7468         -526.4970594  2.0541         -528.5512080   7.821   6.523  11.019   9.711
        Known (#20)                                             Known (#18)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 24 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     880.07    
 decide> The unconnected minima in the chain and their distances are:
     9        7.61    20 
 

 tryconnect> 595-iteration DNEB run for minima 9_F and 20_S using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 595 RMS= 0.0344 Dev= 5.29% S= 13.00 time= 20.37
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.67

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     795 steps. Energy=    -534.0557700       time=       2.04
 Minus side of path:                     624 steps. Energy=    -530.2439070       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0557700  3.9541         -530.1016966 0.14221         -530.2439070  18.575  16.484   2.167  49.385
        Known (#23)                                             Known (#20)
 Unconnected minimum 23 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 24 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     965.22    
 decide> The unconnected minima in the chain and their distances are:
     2        9.88    20 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 20_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5036 Dev= 0.83% S= 11.60 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        168
 DNEB run yielded 1 true transition state(s) time=  16.06

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     890 steps. Energy=    -534.7407198       time=       2.35
 Minus side of path:                     611 steps. Energy=    -534.0557700       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7407198  1.5392         -533.2015125 0.85426         -534.0557700  18.761  16.038   5.077  21.075
        *NEW* (Placed in 25)                                    Known (#23)
 Unconnected minimum 25 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 25 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     974.51    
 decide> The unconnected minima in the chain and their distances are:
    15        9.91    20 
 

 tryconnect> 70-iteration DNEB run for minima 15_F and 20_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8561 Dev= 0.80% S= 11.64 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.10
 isnewts> transition state is the same as number        7 energy=     -527.9425315294
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 25 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     616 steps. Energy=    -532.3406329       time=       1.51
 Minus side of path:                     630 steps. Energy=    -534.8689755       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3406329  4.3981         -527.9425315  6.9264         -534.8689755   7.476   5.754  28.652   3.734
        Known (#9)                                              Known (#2)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 25 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1135.5    
 decide> The unconnected minima in the chain and their distances are:
    10        8.28    18 
 

 tryconnect> 665-iteration DNEB run for minima 10_F and 18_S using 19 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 665 RMS= 0.0753 Dev= 3.53% S= 13.08 time= 25.42
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   6.36

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     660 steps. Energy=    -528.5512080       time=       1.63
 Minus side of path:                     694 steps. Energy=    -532.0116527       time=       1.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.5512080 0.42871         -528.1224949  3.8892         -532.0116527  18.627  16.700   2.212  48.373
        Known (#18)                                             Known (#19)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 25 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1135.8    
 decide> The unconnected minima in the chain and their distances are:
     2       10.43    16 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 16_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.1008 Dev= 0.51% S= 11.77 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.38

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     609 steps. Energy=    -534.8689755       time=       1.49
 Minus side of path:                     645 steps. Energy=    -533.3729132       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8689755  3.7468         -531.1221833  2.2507         -533.3729132   7.824   6.776  10.523  10.169
        Known (#2)                                              *NEW* (Placed in 26)
 Unconnected minimum 26 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 26 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     412.77    
 decide> The unconnected minima in the chain and their distances are:
    26        7.45    13 
 

 tryconnect> 70-iteration DNEB run for minima 13_S and 26_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3810 Dev= 0.07% S= 8.33 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   7.10

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     707 steps. Energy=    -534.4220431       time=       1.77
 Minus side of path:                     643 steps. Energy=    -530.3532566       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4220431  4.4430         -529.9790666 0.37419         -530.3532566  20.222  18.835   2.577  41.516
        Known (#12)                                             Known (#13)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 26 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     814.44    
 decide> The unconnected minima in the chain and their distances are:
    26        9.34    16 
 

 tryconnect> 70-iteration DNEB run for minima 16_S and 26_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4112 Dev= 0.42% S= 10.17 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.76
 isnewts> transition state is the same as number       13 energy=     -528.0353328867
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 29 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     630 steps. Energy=    -528.0599278       time=       1.55
 Minus side of path:                     659 steps. Energy=    -530.3532566       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.0599278 0.24595E-01     -528.0353329  2.3179         -530.3532566   6.988   6.545   6.919  15.464
        Known (#16)                                             Known (#13)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 26 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     825.54    
 decide> The unconnected minima in the chain and their distances are:
    26        7.45    13 
 

 tryconnect> 595-iteration DNEB run for minima 13_S and 26_F using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 595 RMS= 0.1180 Dev= 4.62% S= 15.11 time= 20.38
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.48
 isnewts> transition state is the same as number       28 energy=     -529.9790666276
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 30 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     695 steps. Energy=    -534.4220431       time=       1.74
 Minus side of path:                     636 steps. Energy=    -530.3532566       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4220431  4.4430         -529.9790666 0.37419         -530.3532566  20.223  18.837   2.568  41.659
        Known (#12)                                             Known (#13)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 26 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1118.0    
 decide> The unconnected minima in the chain and their distances are:
    26       10.38    17 
 

 tryconnect> 105-iteration DNEB run for minima 17_S and 26_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.5156 Dev= 0.50% S= 11.45 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=   9.00

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     675 steps. Energy=    -534.4220431       time=       1.72
 Minus side of path:                     629 steps. Energy=    -533.3729132       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4220431  1.9747         -532.4473335 0.92558         -533.3729132  19.859  19.040   1.929  55.472
        Known (#12)                                             Known (#26)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -526.8295563 0.19348E-01    -526.8102080 0.21035        -527.0205591   5.206   4.621  21.452   4.988
   4     -527.0205591  1.0901        -525.9304480 0.98258        -526.9130275  15.248  13.868   5.458  19.605
  14     -526.9130275 0.11429        -526.7987402 0.59924        -527.3979847   8.531   7.607  14.623   7.317
  11     -527.3979847 0.66739E-01    -527.3312455 0.72868        -528.0599278   5.038   4.842   7.443  14.376
  13     -528.0599278 0.24595E-01    -528.0353329  2.3179        -530.3532566   6.988   6.545   6.914  15.477
  12     -530.3532566  6.0701        -524.2831798  4.2680        -528.5512080   8.580   6.309  21.199   5.047
  26     -528.5512080 0.42871        -528.1224949  3.8892        -532.0116527  18.627  16.700   2.212  48.373
  15     -532.0116527 0.11918        -531.8924771 0.30561        -532.1980829   6.708   5.838  11.447   9.347
   8     -532.1980829 0.67735        -531.5207280  2.9013        -534.4220431  12.845   5.904  26.413   4.051
  31     -534.4220431  1.9747        -532.4473335 0.92558        -533.3729132  19.859  19.040   1.929  55.472
  27     -533.3729132  2.2507        -531.1221833  3.7468        -534.8689755   7.824   6.776  10.523  10.169

 Number of TS in the path       =     11
 Number of cycles               =     24

 Elapsed time=                               407.46
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            114537 time=         228.05 %= 56.0
 OPTIM> # of energy+gradient+Hessian calls=      1858 time=         100.27 %= 24.6
