
 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 22:15:13
  [-O]verwriting output

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


 Here is the input file:

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

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

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 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    218
 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=    25
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>  654 Cartesian coordinates will be optimised for  218 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=    -454.8804032     RMS force=    0.9131108034E-06
 OPTIM> Final energy  =    -452.9872316     RMS force=    0.9685232498E-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

 checkperc> Increasing con cutoff atoms    40   42 from     0.40228E-02 to     0.41372E-02 ref=     1.5380    
 checkperc> Increasing con cutoff atoms    41   42 from     0.11067E-01 to     0.11586E-01 ref=     2.1405    
 checkperc> Increasing con cutoff atoms    44   45 from     0.95035E-03 to     0.10290E-02 ref=     1.0894    
 checkperc> Increasing con cutoff atoms    54   55 from     0.16561E-02 to     0.19194E-02 ref=     1.0902    
 checkperc> Increasing con cutoff atoms    71   73 from     0.17041E-02 to     0.17237E-02 ref=     1.4149    
 checkperc> Increasing con cutoff atoms    93  107 from     0.17941E-01 to     0.23079E-01 ref=     3.8822    
 checkperc> Increasing con cutoff atoms   110  115 from     0.71574E-01 to     0.81094E-01 ref=     2.6654    
 checkperc> Increasing con cutoff atoms   134  137 from     0.16818E-01 to     0.23835E-01 ref=     2.0926    
 checkperc> Increasing con cutoff atoms   138  149 from     0.48727E-01 to     0.51905E-01 ref=     5.5257    
 checkperc> Increasing con cutoff atoms   138  150 from     0.50920E-01 to     0.54673E-01 ref=     6.6018    
 checkperc> Increasing con cutoff atoms   138  151 from     0.64059E-01 to     0.65261E-01 ref=     4.8286    
 checkperc> Increasing con cutoff atoms   138  155 from     0.31773E-01 to     0.32504E-01 ref=     2.6938    
 checkperc> Increasing con cutoff atoms   139  140 from     0.14428E-01 to     0.17264E-01 ref=     1.7448    
 checkperc> Increasing con cutoff atoms   141  149 from     0.13626E-01 to     0.13748E-01 ref=     4.3005    
 checkperc> Increasing con cutoff atoms   141  150 from     0.13591E-01 to     0.14628E-01 ref=     5.3802    
 checkperc> Increasing con cutoff atoms   142  153 from     0.58070E-02 to     0.58973E-02 ref=     3.6465    
 checkperc> Increasing con cutoff atoms   142  154 from     0.17192E-01 to     0.18315E-01 ref=     4.2001    
 checkperc> Increasing con cutoff atoms   147  151 from     0.48117E-02 to     0.54128E-02 ref=     2.4291    
 checkperc> Increasing con cutoff atoms   149  153 from     0.18695E-02 to     0.24394E-02 ref=     2.4442    
 checkperc> Increasing con cutoff atoms   149  155 from     0.94664E-02 to     0.11336E-01 ref=     2.8612    
 checkperc> Increasing con cutoff atoms   150  151 from     0.48938E-02 to     0.70789E-02 ref=     2.1626    
 checkperc> Increasing con cutoff atoms   150  152 from     0.10683E-01 to     0.13561E-01 ref=     2.4902    
 checkperc> Increasing con cutoff atoms   150  153 from     0.34496E-02 to     0.53211E-02 ref=     3.4220    
 checkperc> Increasing con cutoff atoms   150  155 from     0.10192E-01 to     0.12312E-01 ref=     3.9427    
 checkperc> Increasing con cutoff atoms   180  182 from     0.19499E-02 to     0.22789E-02 ref=     1.3801    
 checkperc> Increasing con cutoff atoms   183  184 from     0.60336E-02 to     0.65280E-02 ref=     2.1326    
 checkperc> Increasing con cutoff atoms   198  199 from     0.13585E-02 to     0.15676E-02 ref=     1.0890    
 checkperc> Increasing con cutoff atoms   198  216 from     0.41450E-02 to     0.41635E-02 ref=     1.5392    
 checkperc> Increasing con cutoff atoms   216  217 from     0.98161E-03 to     0.11319E-02 ref=     1.2533    
 initialise> Interpolation metric value for minima 1 and 2 is      19.59738670    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     7548.6    
 decide> The unconnected minima in the chain and their distances are:
     2       19.60     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=   140
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     85 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    110 steps, energy/image=    -446.9697614     RMS=1.514781703     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   20.42     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0524 Dev= 0.43% S= 20.14 time= 9.51
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        110
 DNEB run yielded 1 true transition state(s) time=  62.05

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1724 steps. Energy=    -454.8804032       time=      23.38
 Minus side of path:                    1422 steps. Energy=    -456.5164967       time=      18.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.8804032  2.7843         -452.0961195  4.4204         -456.5164967  45.916  25.735   2.371  91.945
        Known (#1)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms    24   30 from     0.25681E-02 to     0.26419E-02 ref=     4.6887    
 checkperc> Increasing con cutoff atoms    26   30 from     0.18611E-02 to     0.20810E-02 ref=     3.4056    
 checkperc> Increasing con cutoff atoms    27   29 from     0.53012E-03 to     0.89777E-03 ref=     1.4050    
 checkperc> Increasing con cutoff atoms    27   30 from     0.15137E-02 to     0.22240E-02 ref=     2.1611    
 checkperc> Increasing con cutoff atoms    40   55 from     0.42108E-01 to     0.42694E-01 ref=     4.1623    
 checkperc> Increasing con cutoff atoms    50   55 from     0.84502E-01 to     0.87809E-01 ref=     2.6938    
 checkperc> Increasing con cutoff atoms    52   74 from     0.38440E-01 to     0.40698E-01 ref=     2.4800    
 checkperc> Increasing con cutoff atoms    54   76 from     0.14019E-01 to     0.19145E-01 ref=     2.4620    
 checkperc> Increasing con cutoff atoms    54   78 from     0.11914E-01 to     0.26681E-01 ref=     3.8669    
 checkperc> Increasing con cutoff atoms    54   79 from     0.54540E-01 to     0.75608E-01 ref=     4.1678    
 checkperc> Increasing con cutoff atoms    56   59 from     0.39600E-02 to     0.44692E-02 ref=     1.5031    
 checkperc> Increasing con cutoff atoms    56   64 from     0.14219E-01 to     0.14572E-01 ref=     3.8220    
 checkperc> Increasing con cutoff atoms    56   70 from     0.58657E-01 to     0.59351E-01 ref=     5.5629    
 checkperc> Increasing con cutoff atoms    56   73 from     0.27009E-01 to     0.27609E-01 ref=     2.6942    
 checkperc> Increasing con cutoff atoms    57   64 from     0.10389     to     0.10520     ref=     4.2166    
 checkperc> Increasing con cutoff atoms    57   66 from     0.11457     to     0.11707     ref=     6.3255    
 checkperc> Increasing con cutoff atoms    59   62 from     0.23722E-02 to     0.25462E-02 ref=     2.2387    
 checkperc> Increasing con cutoff atoms    59   63 from     0.19973E-02 to     0.22753E-02 ref=     3.2016    
 checkperc> Increasing con cutoff atoms    59   74 from     0.30957E-01 to     0.34950E-01 ref=     3.9207    
 checkperc> Increasing con cutoff atoms    63   65 from     0.77666E-02 to     0.78840E-02 ref=     2.9229    
 checkperc> Increasing con cutoff atoms    63   67 from     0.71546E-02 to     0.72399E-02 ref=     4.2831    
 checkperc> Increasing con cutoff atoms    65   67 from     0.95549E-03 to     0.10765E-02 ref=     1.4044    
 checkperc> Increasing con cutoff atoms    65   69 from     0.32426E-02 to     0.34016E-02 ref=     2.4302    
 checkperc> Increasing con cutoff atoms    65   70 from     0.30352E-02 to     0.34779E-02 ref=     3.4094    
 checkperc> Increasing con cutoff atoms    66   67 from     0.11652E-02 to     0.12274E-02 ref=     2.1642    
 checkperc> Increasing con cutoff atoms    66   69 from     0.29540E-02 to     0.30530E-02 ref=     3.4142    
 checkperc> Increasing con cutoff atoms    69   71 from     0.30700E-03 to     0.45041E-03 ref=     1.4088    
 checkperc> Increasing con cutoff atoms    71   73 from     0.17237E-02 to     0.17756E-02 ref=     1.4149    
 checkperc> Increasing con cutoff atoms    74   76 from     0.16946E-02 to     0.21892E-02 ref=     1.3379    
 checkperc> Increasing con cutoff atoms    76   78 from     0.31434E-02 to     0.34094E-02 ref=     1.4714    
 checkperc> Increasing con cutoff atoms    76   89 from     0.36085E-01 to     0.45737E-01 ref=     2.4925    
 checkperc> Increasing con cutoff atoms    77   78 from     0.15455E-01 to     0.16828E-01 ref=     2.1277    
 checkperc> Increasing con cutoff atoms    80   81 from     0.21908E-02 to     0.23018E-02 ref=     1.0890    
 checkperc> Increasing con cutoff atoms    91   94 from     0.12573E-01 to     0.16951E-01 ref=     2.0840    
 checkperc> Increasing con cutoff atoms    93  104 from     0.11668E-01 to     0.12537E-01 ref=     2.4253    
 checkperc> Increasing con cutoff atoms    98   99 from     0.18009E-02 to     0.34444E-02 ref=     1.2266    
 checkperc> Increasing con cutoff atoms   100  101 from     0.36055E-02 to     0.90105E-02 ref=     1.0118    
 checkperc> Increasing con cutoff atoms   103  106 from     0.96624E-02 to     0.14208E-01 ref=     2.0185    
 checkperc> Increasing con cutoff atoms   104  106 from     0.89724E-02 to     0.13404E-01 ref=     3.1361    
 checkperc> Increasing con cutoff atoms   110  113 from     0.12093E-01 to     0.14751E-01 ref=     2.0139    
 checkperc> Increasing con cutoff atoms   111  113 from     0.87135E-02 to     0.92831E-02 ref=     3.1327    
 checkperc> Increasing con cutoff atoms   114  136 from     0.30624E-01 to     0.33918E-01 ref=     3.8744    
 checkperc> Increasing con cutoff atoms   136  156 from     0.56970E-02 to     0.79275E-02 ref=     1.5436    
 checkperc> Increasing con cutoff atoms   174  195 from     0.13287E-01 to     0.15455E-01 ref=     2.4202    
 checkperc> Increasing con cutoff atoms   180  181 from     0.16270E-02 to     0.25848E-02 ref=     1.0832    
 checkperc> Increasing con cutoff atoms   180  182 from     0.22789E-02 to     0.24937E-02 ref=     1.3801    
 checkperc> Increasing con cutoff atoms   180  183 from     0.47496E-02 to     0.51968E-02 ref=     2.1167    
 checkperc> Increasing con cutoff atoms   181  182 from     0.40071E-02 to     0.10714E-01 ref=     2.1916    
 checkperc> Increasing con cutoff atoms   181  183 from     0.90972E-02 to     0.20119E-01 ref=     2.5641    
 checkperc> Increasing con cutoff atoms   181  184 from     0.48987E-02 to     0.74125E-02 ref=     3.3177    
 checkperc> Increasing con cutoff atoms   181  187 from     0.46235E-02 to     0.73440E-02 ref=     5.7131    
 checkperc> Increasing con cutoff atoms   181  188 from     0.55296E-02 to     0.75235E-02 ref=     6.7220    
 checkperc> Increasing con cutoff atoms   182  183 from     0.27373E-02 to     0.38519E-02 ref=     1.0161    
 checkperc> Increasing con cutoff atoms   182  184 from     0.20533E-02 to     0.23131E-02 ref=     1.3779    
 checkperc> Increasing con cutoff atoms   182  189 from     0.47718E-02 to     0.51902E-02 ref=     4.1395    
 checkperc> Increasing con cutoff atoms   182  191 from     0.33996E-02 to     0.46806E-02 ref=     3.5410    
 checkperc> Increasing con cutoff atoms   182  193 from     0.40792E-02 to     0.58329E-02 ref=     2.2183    
 checkperc> Increasing con cutoff atoms   187  191 from     0.13202E-02 to     0.16096E-02 ref=     2.4443    
 checkperc> Increasing con cutoff atoms   188  191 from     0.24248E-02 to     0.26384E-02 ref=     3.4227    
 checkperc> Increasing con cutoff atoms   194  195 from     0.21219E-02 to     0.34007E-02 ref=     1.2354    
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     15097.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.60     1 
 

 tryconnect> Interpolation for minima 1_S and 2_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=   140
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     82 fraction=    0.990000 images=    15 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    107 steps, energy/image=    -434.7715746     RMS=10.33910014     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   27.80     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 805 RMS= 0.0701 Dev= 5.34% S= 21.67 time= 138.66
 Following    2 images are candidates for TS:    7   23  
 Converged to TS (number of iterations):         24
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=  39.37

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1116 steps. Energy=    -454.8804032       time=      10.86
 Minus side of path:                    1054 steps. Energy=    -455.5773965       time=      10.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.8804032 0.78200         -454.0983996  1.4790         -455.5773965   1.769   1.541 204.531   1.066
        Known (#1)                                              *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    40   42 from     0.41372E-02 to     0.41418E-02 ref=     1.5380    
 checkperc> Increasing con cutoff atoms    41   42 from     0.11586E-01 to     0.11589E-01 ref=     2.1405    
 checkperc> Increasing con cutoff atoms    54   55 from     0.19194E-02 to     0.19252E-02 ref=     1.0902    
 checkperc> Increasing con cutoff atoms   110  115 from     0.81094E-01 to     0.81557E-01 ref=     2.6654    
 checkperc> Increasing con cutoff atoms   134  137 from     0.23835E-01 to     0.23862E-01 ref=     2.0926    
 checkperc> Increasing con cutoff atoms   141  149 from     0.13748E-01 to     0.13766E-01 ref=     4.3005    
 checkperc> Increasing con cutoff atoms   141  150 from     0.14628E-01 to     0.14643E-01 ref=     5.3802    
 checkperc> Increasing con cutoff atoms   149  153 from     0.24394E-02 to     0.24413E-02 ref=     2.4442    
 checkperc> Increasing con cutoff atoms   149  155 from     0.11336E-01 to     0.11343E-01 ref=     2.8612    
 checkperc> Increasing con cutoff atoms   150  155 from     0.12312E-01 to     0.12316E-01 ref=     3.9427    
 Unconnected minimum 4 found its way to S set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1306 steps. Energy=    -455.5773965       time=      13.52
 Minus side of path:                    1162 steps. Energy=    -452.9872316       time=      11.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.5773965  2.5910         -452.9863870 0.84459E-03     -452.9872316  19.707  19.586   2.912  74.870
        Known (#4)                                              Known (#2)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   2     -454.8804032 0.78200        -454.0983996  1.4790        -455.5773965   1.769   1.541 204.531   1.066
   3     -455.5773965  2.5910        -452.9863870 0.84459E-03    -452.9872316  19.707  19.586   2.912  74.870

 Number of TS in the path       =      2
 Number of cycles               =      2

 Elapsed time=                               342.52
 OPTIM> # of energy calls=                          4 time=           0.03 %=  0.0
 OPTIM> # of energy+gradient calls=             31578 time=         233.91 %= 68.3
 OPTIM> # of energy+gradient+Hessian calls=       150 time=          43.95 %= 12.8
