
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/27/2012 at 22:17:58
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    107
 keyword> Constraint potential parameters read from file congeom.dat
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  321 Cartesian coordinates will be optimised for  107 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -530.5852566     RMS force=    0.9815690227E-06
 OPTIM> Final energy  =    -532.6759545     RMS force=    0.9129916502E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      88.05495931    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     8341.6    
 decide> The unconnected minima in the chain and their distances are:
     2       20.19     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    55
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    335 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    360 steps, energy/image=    -510.7423006     RMS=1.458994136     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   27.10     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1629 Dev= 1.86% S= 30.07 time= 4.65
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   7.17

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     597 steps. Energy=    -532.5296150       time=       1.49
 Minus side of path:                     666 steps. Energy=    -533.2800415       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5296150 0.64586E-01     -532.4650290 0.81501         -533.2800415   6.700   6.314   2.384  44.882
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    51   52 from     0.78341E-02 to     0.87591E-02 ref=     1.7609    
 checkperc> Increasing con cutoff atoms    76   82 from     0.44864E-01 to     0.55077E-01 ref=     2.6297    
 checkperc> Increasing con cutoff atoms    79   82 from     0.15506E-01 to     0.23239E-01 ref=     2.0349    
 checkperc> Increasing con cutoff atoms    88   89 from     0.84868E-03 to     0.11854E-02 ref=     1.0896    
 checkperc> Increasing con cutoff atoms    88  105 from     0.53964E-02 to     0.64971E-02 ref=     1.5440    
 checkperc> Increasing con cutoff atoms    88  107 from     0.91406E-02 to     0.22417E-01 ref=     2.4050    
 checkperc> Increasing con cutoff atoms    99  102 from     0.21469E-01 to     0.21568E-01 ref=     2.6387    
 checkperc> Increasing con cutoff atoms    56   58 from     0.77751E-01 to     0.78119E-01 ref=     2.9283    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     6158.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.28     4     3       17.13     1 
 

 tryconnect> Interpolation for minima 2_F and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    95
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    97
 intlbfgs> switch on true potential at step    749 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    774 steps, energy/image=    -444.0481273     RMS=17.94688708     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   22.03     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 210 RMS= 0.1882 Dev= 0.87% S= 17.17 time= 2.59
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   4.27

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     658 steps. Energy=    -533.2800415       time=       1.76
 Minus side of path:                     682 steps. Energy=    -533.7331057       time=       1.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2800415  4.2715         -529.0085770  4.7245         -533.7331057  20.750  11.052  12.612   8.484
        Known (#4)                                              *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    54   58 from     0.14875     to     0.15205     ref=     2.5582    
 checkperc> Increasing con cutoff atoms    56   58 from     0.78119E-01 to     0.79193E-01 ref=     2.9283    
 checkperc> Increasing con cutoff atoms    88   89 from     0.11854E-02 to     0.12252E-02 ref=     1.0896    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    64
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     59 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     84 steps, energy/image=    -515.6017640     RMS=1.900882095     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   19.55     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3495 Dev= 2.01% S= 20.06 time= 1.81
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.49

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     610 steps. Energy=    -532.1323945       time=       1.56
 Minus side of path:                     752 steps. Energy=    -533.2800415       time=       1.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1323945  2.6262         -529.5061666  3.7739         -533.2800415  18.194  16.320   4.929  21.707
        *NEW* (Placed in 6)                                     Known (#4)
 checkperc> Increasing con cutoff atoms    42   44 from     0.99822E-03 to     0.14307E-02 ref=     1.0907    
 checkperc> Increasing con cutoff atoms    75   76 from     0.25183E-01 to     0.27591E-01 ref=     2.1321    
 checkperc> Increasing con cutoff atoms    87   88 from     0.21431E-01 to     0.22714E-01 ref=     2.1192    
 checkperc> Increasing con cutoff atoms    88   90 from     0.49111E-02 to     0.52491E-02 ref=     1.5416    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     472.40    
 decide> The unconnected minima in the chain and their distances are:
     2        5.58     5     6        6.67     1 
 

 tryconnect> Interpolation for minima 2_F and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    98
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     41 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     66 steps, energy/image=    -526.6166772     RMS=1.042551818     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   6.666     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.6348 Dev= 1.87% S= 6.08 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.74

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     595 steps. Energy=    -533.2800415       time=       1.50
 Minus side of path:                     581 steps. Energy=    -532.6759545       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2800415 0.64092         -532.6391244 0.36830E-01     -532.6759545   2.828   2.715  34.154   3.133
        *NEW* (Placed in 7)                                     Known (#2)
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 6_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    94
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     22 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     47 steps, energy/image=    -510.4295303     RMS=10.66039620     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   14.01     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.2483 Dev= 0.34% S= 6.83 time= 1.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.37

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     714 steps. Energy=    -532.1323945       time=       1.94
 Minus side of path:                     617 steps. Energy=    -530.5852566       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1323945  1.8553         -530.2770606 0.30820         -530.5852566   7.677   6.674   4.046  26.449
        Known (#6)                                              Known (#1)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     92.637    
 decide> The unconnected minima in the chain and their distances are:
     7        4.52     5 
 

 tryconnect> Interpolation for minima 5_S and 7_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   102
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     27 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -528.1114744     RMS=.2159566512     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   6.121     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.8914 Dev= 1.87% S= 5.09 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        147
 DNEB run yielded 1 true transition state(s) time=  17.13

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     650 steps. Energy=    -538.9347022       time=       1.61
 Minus side of path:                     694 steps. Energy=    -533.7331057       time=       1.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.9347022  6.2252         -532.7094993  1.0236         -533.7331057  24.109  21.255   3.312  32.310
        *NEW* (Placed in 8)                                     Known (#5)
 checkperc> Increasing con cutoff atoms     1    4 from     0.23974E-02 to     0.24242E-02 ref=     1.0104    
 checkperc> Increasing con cutoff atoms     1    5 from     0.19454E-02 to     0.27344E-02 ref=     1.4825    
 checkperc> Increasing con cutoff atoms     1    8 from     0.12374E-01 to     0.14251E-01 ref=     2.4907    
 checkperc> Increasing con cutoff atoms     2    8 from     0.10982E-01 to     0.11397E-01 ref=     3.3648    
 checkperc> Increasing con cutoff atoms     4    5 from     0.34424E-02 to     0.62558E-02 ref=     2.0639    
 checkperc> Increasing con cutoff atoms    74   88 from     0.38827E-01 to     0.40853E-01 ref=     3.8752    
 checkperc> Increasing con cutoff atoms    88  106 from     0.13025E-01 to     0.13467E-01 ref=     2.4267    
 checkperc> Increasing con cutoff atoms    89  105 from     0.14242E-01 to     0.15820E-01 ref=     2.1233    
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     185.27    
 decide> The unconnected minima in the chain and their distances are:
     7        4.52     5 
 

 tryconnect> Interpolation for minima 5_S and 7_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   102
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -506.1143977     RMS=2.226645911     images=  15
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   15.92     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      81.49666933    
 Double-ended search iterations= 805 RMS= 0.1730 Dev= 5.06% S= 6.07 time= 37.99
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.29

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     605 steps. Energy=    -533.7331057       time=       1.47
 Minus side of path:                     622 steps. Energy=    -533.2800415       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7331057  8.8802         -524.8529542  8.4271         -533.2800415   6.964   4.525   5.954  17.970
        Known (#5)                                              Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -530.5852566 0.30820        -530.2770606  1.8553        -532.1323945   7.677   6.674   4.046  26.449
   3     -532.1323945  2.6262        -529.5061666  3.7739        -533.2800415  18.194  16.320   4.929  21.707
   2     -533.2800415  4.2715        -529.0085770  4.7245        -533.7331057  20.750  11.052  12.612   8.484
   7     -533.7331057  8.8802        -524.8529542  8.4271        -533.2800415   6.964   4.525   5.954  17.970
   4     -533.2800415 0.64092        -532.6391244 0.36830E-01    -532.6759545   2.828   2.715  34.154   3.133

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

 Elapsed time=                               118.19
 OPTIM> # of energy calls=                         14 time=           0.03 %=  0.0
 OPTIM> # of energy+gradient calls=             38860 time=          78.15 %= 66.1
 OPTIM> # of energy+gradient+Hessian calls=       338 time=          20.00 %= 16.9
