
 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 22:17:32
  [-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=    -533.9683128     RMS force=    0.9527730669E-06
 OPTIM> Final energy  =    -535.5515772     RMS force=    0.9861479562E-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      84.07638304    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     6227.1    
 decide> The unconnected minima in the chain and their distances are:
     2       18.31     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=    53
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    160 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    185 steps, energy/image=    -423.3948217     RMS=18.90058419     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   26.38     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.2066 Dev= 1.27% S= 24.74 time= 3.49
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   7.76

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     643 steps. Energy=    -534.9970748       time=       1.56
 Minus side of path:                     643 steps. Energy=    -535.3587217       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.9970748 0.47144         -534.5256391 0.83308         -535.3587217  10.640   9.252   2.390  44.770
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    12   17 from     0.28490E-01 to     0.28850E-01 ref=     2.5771    
 checkperc> Increasing con cutoff atoms    13   28 from     0.11412     to     0.12121     ref=     4.6482    
 checkperc> Increasing con cutoff atoms    14   17 from     0.44127E-02 to     0.51141E-02 ref=     1.5291    
 checkperc> Increasing con cutoff atoms    14   18 from     0.18173E-01 to     0.18746E-01 ref=     2.4136    
 checkperc> Increasing con cutoff atoms    15   22 from     0.10655E-01 to     0.11655E-01 ref=     3.4898    
 checkperc> Increasing con cutoff atoms    40   54 from     0.15536E-01 to     0.16765E-01 ref=     2.4150    
 checkperc> Increasing con cutoff atoms    48   50 from     0.18436E-02 to     0.18458E-02 ref=     1.3185    
 checkperc> Increasing con cutoff atoms    59   64 from     0.11860E-01 to     0.12498E-01 ref=     2.1628    
 checkperc> Increasing con cutoff atoms    88   91 from     0.11201E-01 to     0.17949E-01 ref=     2.1541    
 checkperc> Increasing con cutoff atoms    88   98 from     0.59824E-01 to     0.60010E-01 ref=     5.2060    
 checkperc> Increasing con cutoff atoms    88   99 from     0.68312E-01 to     0.68981E-01 ref=     6.5262    
 checkperc> Increasing con cutoff atoms    90   93 from     0.38216E-02 to     0.55615E-02 ref=     1.5207    
 checkperc> Increasing con cutoff atoms    90   94 from     0.90505E-02 to     0.29050E-01 ref=     2.5385    
 checkperc> Increasing con cutoff atoms    90   95 from     0.15204E-01 to     0.51576E-01 ref=     2.7346    
 checkperc> Increasing con cutoff atoms    90   96 from     0.76337E-02 to     0.24347E-01 ref=     3.8355    
 checkperc> Increasing con cutoff atoms    90   97 from     0.10461E-01 to     0.25563E-01 ref=     4.7023    
 checkperc> Increasing con cutoff atoms    90   98 from     0.82917E-02 to     0.12692E-01 ref=     4.3473    
 checkperc> Increasing con cutoff atoms    90   99 from     0.89925E-02 to     0.13350E-01 ref=     5.7088    
 checkperc> Increasing con cutoff atoms    90  100 from     0.16528E-01 to     0.22358E-01 ref=     6.1507    
 checkperc> Increasing con cutoff atoms    93   94 from     0.12524E-02 to     0.22893E-02 ref=     1.4095    
 checkperc> Increasing con cutoff atoms    93   95 from     0.38101E-02 to     0.45940E-02 ref=     2.1635    
 checkperc> Increasing con cutoff atoms    93   96 from     0.45194E-02 to     0.68404E-02 ref=     2.4426    
 checkperc> Increasing con cutoff atoms    93   98 from     0.44944E-02 to     0.72206E-02 ref=     2.8269    
 checkperc> Increasing con cutoff atoms    93   99 from     0.54756E-02 to     0.81476E-02 ref=     4.1883    
 checkperc> Increasing con cutoff atoms    93  101 from     0.45043E-02 to     0.55374E-02 ref=     2.4432    
 checkperc> Increasing con cutoff atoms    93  102 from     0.49904E-02 to     0.79277E-02 ref=     3.4216    
 checkperc> Increasing con cutoff atoms    94   95 from     0.14883E-02 to     0.28077E-02 ref=     1.0821    
 checkperc> Increasing con cutoff atoms    94  103 from     0.22654E-02 to     0.33843E-02 ref=     2.4379    
 checkperc> Increasing con cutoff atoms    95   96 from     0.27586E-02 to     0.12197E-01 ref=     2.1633    
 checkperc> Increasing con cutoff atoms    95   97 from     0.87535E-02 to     0.17924E-01 ref=     2.4914    
 checkperc> Increasing con cutoff atoms    95   98 from     0.35988E-02 to     0.84652E-02 ref=     3.4236    
 checkperc> Increasing con cutoff atoms    95  101 from     0.50149E-02 to     0.64512E-02 ref=     3.9004    
 checkperc> Increasing con cutoff atoms    95  104 from     0.65424E-02 to     0.65841E-02 ref=     4.3119    
 checkperc> Increasing con cutoff atoms    96  101 from     0.22102E-02 to     0.28836E-02 ref=     2.4426    
 checkperc> Increasing con cutoff atoms   103  104 from     0.19284E-02 to     0.19514E-02 ref=     1.0816    
 checkperc> Increasing con cutoff atoms    10   15 from     0.94316E-01 to     0.10962     ref=     2.6487    
 checkperc> Increasing con cutoff atoms    10   16 from     0.10806     to     0.19257     ref=     2.6889    
 checkperc> Increasing con cutoff atoms    10   17 from     0.25887E-01 to     0.40525E-01 ref=     3.8360    
 checkperc> Increasing con cutoff atoms    13   15 from     0.78076E-01 to     0.15201     ref=     2.4751    
 checkperc> Increasing con cutoff atoms    13   17 from     0.10433     to     0.17863     ref=     2.8162    
 checkperc> Increasing con cutoff atoms    13   23 from     0.38212E-01 to     0.48587E-01 ref=     3.2408    
 checkperc> Increasing con cutoff atoms    13   24 from     0.65105E-01 to     0.73687E-01 ref=     2.5366    
 checkperc> Increasing con cutoff atoms    13   25 from     0.12202     to     0.13601     ref=     2.2198    
 checkperc> Increasing con cutoff atoms    13   27 from     0.12124     to     0.13020     ref=     4.4140    
 checkperc> Increasing con cutoff atoms    13   28 from     0.12121     to     0.17415     ref=     4.6482    
 checkperc> Increasing con cutoff atoms    15   22 from     0.11655E-01 to     0.12951E-01 ref=     3.4898    
 checkperc> Increasing con cutoff atoms    16   22 from     0.10379     to     0.16420     ref=     2.8364    
 checkperc> Increasing con cutoff atoms    17   22 from     0.12314     to     0.17342     ref=     3.0914    
 checkperc> Increasing con cutoff atoms    18   20 from     0.24507E-01 to     0.25625E-01 ref=     2.4248    
 checkperc> Increasing con cutoff atoms    22   23 from     0.24263E-02 to     0.24840E-02 ref=     1.2317    
 checkperc> Increasing con cutoff atoms    39   40 from     0.13509E-01 to     0.19484E-01 ref=     2.1369    
 checkperc> Increasing con cutoff atoms    40   54 from     0.16765E-01 to     0.17131E-01 ref=     2.4150    
 checkperc> Increasing con cutoff atoms    50   51 from     0.32105E-02 to     0.35000E-02 ref=     1.0116    
 checkperc> Increasing con cutoff atoms    55   56 from     0.28568E-02 to     0.35348E-02 ref=     1.0126    
 checkperc> Increasing con cutoff atoms    59   64 from     0.12498E-01 to     0.13092E-01 ref=     2.1628    
 checkperc> Increasing con cutoff atoms    60   64 from     0.11188     to     0.11711     ref=     2.4581    
 checkperc> Increasing con cutoff atoms    88   91 from     0.17949E-01 to     0.20956E-01 ref=     2.1541    
 checkperc> Increasing con cutoff atoms    88   93 from     0.28096E-01 to     0.43442E-01 ref=     2.5960    
 checkperc> Increasing con cutoff atoms    88   98 from     0.60010E-01 to     0.97783E-01 ref=     5.2060    
 checkperc> Increasing con cutoff atoms    88   99 from     0.68981E-01 to     0.11054     ref=     6.5262    
 checkperc> Increasing con cutoff atoms    90   93 from     0.55615E-02 to     0.63503E-02 ref=     1.5207    
 checkperc> Increasing con cutoff atoms    90   94 from     0.29050E-01 to     0.44989E-01 ref=     2.5385    
 checkperc> Increasing con cutoff atoms    90   95 from     0.51576E-01 to     0.83483E-01 ref=     2.7346    
 checkperc> Increasing con cutoff atoms    90   96 from     0.24347E-01 to     0.34233E-01 ref=     3.8355    
 checkperc> Increasing con cutoff atoms    90   97 from     0.25563E-01 to     0.40686E-01 ref=     4.7023    
 checkperc> Increasing con cutoff atoms    90  100 from     0.22358E-01 to     0.26531E-01 ref=     6.1507    
 checkperc> Increasing con cutoff atoms    90  101 from     0.13212E-01 to     0.15263E-01 ref=     3.8417    
 checkperc> Increasing con cutoff atoms    90  102 from     0.16372E-01 to     0.23037E-01 ref=     4.7075    
 checkperc> Increasing con cutoff atoms    90  103 from     0.16258E-01 to     0.28738E-01 ref=     2.5461    
 checkperc> Increasing con cutoff atoms    90  104 from     0.28938E-01 to     0.57219E-01 ref=     2.7493    
 checkperc> Increasing con cutoff atoms    93   94 from     0.22893E-02 to     0.41542E-02 ref=     1.4095    
 checkperc> Increasing con cutoff atoms    93   95 from     0.45940E-02 to     0.11209E-01 ref=     2.1635    
 checkperc> Increasing con cutoff atoms    93  101 from     0.55374E-02 to     0.56111E-02 ref=     2.4432    
 checkperc> Increasing con cutoff atoms    95   96 from     0.12197E-01 to     0.13024E-01 ref=     2.1633    
 checkperc> Increasing con cutoff atoms    95   97 from     0.17924E-01 to     0.20231E-01 ref=     2.4914    
 checkperc> Increasing con cutoff atoms    95  104 from     0.65841E-02 to     0.88880E-02 ref=     4.3119    
 checkperc> Increasing con cutoff atoms    98  101 from     0.16624E-02 to     0.18297E-02 ref=     1.4122    
 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=     5732.1    
 decide> The unconnected minima in the chain and their distances are:
     2       13.20     4     3       15.06     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=    61
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     75 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    100 steps, energy/image=    -465.3833049     RMS=23.74257378     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   16.55     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1420 Dev= 0.58% S= 13.57 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.81

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     599 steps. Energy=    -536.5941373       time=       1.45
 Minus side of path:                     598 steps. Energy=    -535.5155185       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.5941373  1.5420         -535.0521856 0.46333         -535.5155185   5.874   5.452  10.997   9.730
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    14   20 from     0.11104E-01 to     0.11873E-01 ref=     3.3698    
 checkperc> Increasing con cutoff atoms    20   21 from     0.84851E-02 to     0.90681E-02 ref=     1.7601    
 checkperc> Increasing con cutoff atoms    63   65 from     0.16564E-01 to     0.17012E-01 ref=     2.1474    
 checkperc> Increasing con cutoff atoms    64   65 from     0.18348E-01 to     0.18704E-01 ref=     2.1431    
 checkperc> Increasing con cutoff atoms    14   20 from     0.11873E-01 to     0.12030E-01 ref=     3.3698    
 checkperc> Increasing con cutoff atoms    20   21 from     0.90681E-02 to     0.93645E-02 ref=     1.7601    
 checkperc> Increasing con cutoff atoms    63   65 from     0.17012E-01 to     0.17046E-01 ref=     2.1474    
 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=    59
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    129 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    154 steps, energy/image=    -514.9447684     RMS=2.439595998     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   19.60     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 175 RMS= 0.2043 Dev= 0.55% S= 17.00 time= 1.78
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  24.46
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     4060.8    
 decide> The unconnected minima in the chain and their distances are:
     2        2.44     6     5       15.85     1 
 

 tryconnect> Interpolation for minima 2_F 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=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -530.1532372     RMS=.7559017707E-01 images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   3.087     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0170 Dev= 0.13% S= 2.45 time= 0.29
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.14

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     585 steps. Energy=    -535.5515772       time=       1.43
 Minus side of path:                     535 steps. Energy=    -535.5155185       time=       1.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5515772 0.43115E-01     -535.5084624 0.70561E-02     -535.5155185   2.454   2.445   9.830  10.885
        Known (#2)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 5_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=    68
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    285 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    310 steps, energy/image=    -449.0226220     RMS=18.63920117     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   25.07     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 245 RMS= 0.1508 Dev= 3.04% S= 21.82 time= 3.50
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  22.84
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     5440.5    
 decide> The unconnected minima in the chain and their distances are:
     6       17.50     1 
 

 tryconnect> Interpolation for minima 1_S and 6_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=    57
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    94
 intlbfgs> Backtracking      2 steps, current active atoms=    94
 intlbfgs> switch on true potential at step    850 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    875 steps, energy/image=    -452.8663563     RMS=19.06923936     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   26.13     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1612 Dev= 1.16% S= 24.33 time= 3.48
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  23.22
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     6582.0    
 decide> The unconnected minima in the chain and their distances are:
     5       10.81     4     4       17.42     1 
 

 tryconnect> Interpolation for minima 4_U and 5_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=    71
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     54 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     79 steps, energy/image=    -520.7543940     RMS=8.866435859     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   18.27     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 175 RMS= 0.1728 Dev= 1.22% S= 11.02 time= 1.78
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.22

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     619 steps. Energy=    -535.3587217       time=       1.50
 Minus side of path:                     639 steps. Energy=    -536.5941373       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3587217 0.70215E-01     -535.2885066  1.3056         -536.5941373  11.201  10.815   2.889  37.041
        Known (#4)                                              Known (#5)
 Unconnected minimum 4 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 4_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=    34
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    151 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    176 steps, energy/image=    -223.7490661     RMS=69.85689596     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   25.95     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 245 RMS= 0.3469 Dev= 2.52% S= 21.60 time= 3.48
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  25.60
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     6852.8    
 decide> The unconnected minima in the chain and their distances are:
     3       15.06     1 
 

 tryconnect> Interpolation for minima 1_S and 3_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=    59
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    112 fraction=    0.990000 images=    15 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    137 steps, energy/image=    -498.4423882     RMS=4.392832640     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   21.46     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 1.7460 Dev= 14.96% S= 21.18 time= 37.44
 Following    2 images are candidates for TS:   12   17  
 Converged to TS (number of iterations):         94
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        161
 DNEB run yielded 2 true transition state(s) time=  24.50

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     656 steps. Energy=    -533.7204411       time=       1.60
 Minus side of path:                     699 steps. Energy=    -533.9683128       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7204411 0.29455E-01     -533.6909865 0.27733         -533.9683128   8.276   7.808   5.536  19.328
        *NEW* (Placed in 7)                                     Known (#1)
 Unconnected minimum 7 found its way to S set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     640 steps. Energy=    -537.4643304       time=       1.55
 Minus side of path:                     634 steps. Energy=    -537.6847869       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.4643304 0.11448         -537.3498551 0.33493         -537.6847869  10.760   9.564   2.155  49.653
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    36   37 from     0.30746E-02 to     0.31812E-02 ref=     1.2309    
 checkperc> Increasing con cutoff atoms    39   40 from     0.19484E-01 to     0.19578E-01 ref=     2.1369    
 checkperc> Increasing con cutoff atoms    40   54 from     0.17131E-01 to     0.17536E-01 ref=     2.4150    
 checkperc> Increasing con cutoff atoms    59   64 from     0.13092E-01 to     0.13889E-01 ref=     2.1628    
 checkperc> Increasing con cutoff atoms    77   79 from     0.17653E-01 to     0.18688E-01 ref=     2.1404    
 checkperc> Increasing con cutoff atoms    13   27 from     0.13020     to     0.13305     ref=     4.4140    
 checkperc> Increasing con cutoff atoms    55   58 from     0.15305E-01 to     0.15392E-01 ref=     2.0986    
 checkperc> Increasing con cutoff atoms    96   98 from     0.14776E-02 to     0.14834E-02 ref=     1.4123    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1957.1    
 decide> The unconnected minima in the chain and their distances are:
     3       12.50     7 
 

 tryconnect> Interpolation for minima 3_F and 7_S 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=    63
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     68 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     93 steps, energy/image=    -492.7649299     RMS=20.92936519     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   19.42     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 175 RMS= 0.2116 Dev= 3.42% S= 13.48 time= 1.78
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  25.07
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     3914.1    
 decide> The unconnected minima in the chain and their distances are:
     3       12.50     7 
 

 tryconnect> Interpolation for minima 3_F and 7_S 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=    63
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     75 fraction=    0.990000 images=    15 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    100 steps, energy/image=    -525.8550874     RMS=4.305854199     images=  15
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   17.54     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 805 RMS= 0.1154 Dev= 2.05% S= 18.67 time= 37.46
 Following    2 images are candidates for TS:   17   20  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=  27.07

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     666 steps. Energy=    -533.7204411       time=       1.62
 Minus side of path:                     707 steps. Energy=    -534.2519274       time=       1.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7204411  8.3445         -525.3759507  8.8760         -534.2519274   9.402   5.437   5.272  20.296
        Known (#7)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     2363.5    
 decide> The unconnected minima in the chain and their distances are:
     3       13.31    10 
 

 tryconnect> Interpolation for minima 3_F and 10_S 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=    62
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     46 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     71 steps, energy/image=    -505.1591908     RMS=13.76633185     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      3    10 dist=   19.43     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 175 RMS= 0.5687 Dev= 1.07% S= 13.91 time= 1.78
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  39.29
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     4188.4    
 decide> The unconnected minima in the chain and their distances are:
     5       16.06     7 
 

 tryconnect> Interpolation for minima 5_F and 7_S 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=    59
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    194 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    219 steps, energy/image=    -523.7245558     RMS=1.018110665     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   19.91     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.9563 Dev= 1.47% S= 20.05 time= 1.78
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  26.04
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     4485.0    
 decide> The unconnected minima in the chain and their distances are:
     4       16.47     7 
 

 tryconnect> Interpolation for minima 4_F and 7_S 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=    40
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     74 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     99 steps, energy/image=    -451.4358459     RMS=28.35013101     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      4     7 dist=   22.18     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.6905 Dev= 1.79% S= 18.99 time= 2.56
 Following    2 images are candidates for TS:    3    5  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=  37.14
 isnewts> transition state is the same as number        5 energy=     -533.6909865489
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     674 steps. Energy=    -533.7204411       time=       1.65
 Minus side of path:                     719 steps. Energy=    -533.9683128       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7204411 0.29455E-01     -533.6909865 0.27733         -533.9683128   8.276   7.808   5.537  19.325
        Known (#7)                                              Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     4510.0    
 decide> The unconnected minima in the chain and their distances are:
     4       12.42     8     8       13.71    10 
 

 tryconnect> Interpolation for minima 4_F and 8_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=    85
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     46 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     71 steps, energy/image=    -439.5059453     RMS=31.23263107     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      4     8 dist=   19.57     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 175 RMS= 0.2752 Dev= 0.95% S= 14.08 time= 1.78
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.68

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     654 steps. Energy=    -535.3587217       time=       1.60
 Minus side of path:                     676 steps. Energy=    -537.1728982       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3587217 0.41420         -534.9445230  2.2284         -537.1728982  15.902  12.136   7.801  13.717
        Known (#4)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> Interpolation for minima 8_U and 10_S 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=    57
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     57 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     82 steps, energy/image=    -509.6007829     RMS=13.46262647     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      8    10 dist=   19.31     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 175 RMS= 2.6302 Dev= 2.87% S= 14.61 time= 1.78
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.72

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     593 steps. Energy=    -534.2519274       time=       1.42
 Minus side of path:                     806 steps. Energy=    -537.1728982       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.2519274 0.24571E-01     -534.2273567  2.9455         -537.1728982  12.769  12.303   3.321  32.215
        Known (#10)                                             Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -533.9683128 0.27733        -533.6909865 0.29455E-01    -533.7204411   8.276   7.808   5.536  19.328
   7     -533.7204411  8.3445        -525.3759507  8.8760        -534.2519274   9.402   5.437   5.272  20.296
  10     -534.2519274 0.24571E-01    -534.2273567  2.9455        -537.1728982  12.769  12.303   3.321  32.215
   9     -537.1728982  2.2284        -534.9445230 0.41420        -535.3587217  15.902  12.136   7.801  13.717
   4     -535.3587217 0.70215E-01    -535.2885066  1.3056        -536.5941373  11.201  10.815   2.889  37.041
   2     -536.5941373  1.5420        -535.0521856 0.46333        -535.5155185   5.874   5.452  10.997   9.730
   3     -535.5155185 0.70561E-02    -535.5084624 0.43115E-01    -535.5515772   2.454   2.445   9.830  10.885

 Number of TS in the path       =      7
 Number of cycles               =     12

 Elapsed time=                               447.29
 OPTIM> # of energy calls=                         32 time=           0.06 %=  0.0
 OPTIM> # of energy+gradient calls=             92988 time=         185.15 %= 41.4
 OPTIM> # of energy+gradient+Hessian calls=      2823 time=         151.21 %= 33.8
