
 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 22:13:51
  [-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=    -533.2855511     RMS force=    0.7920654060E-06
 OPTIM> Final energy  =    -537.9347047     RMS force=    0.9439804723E-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      104.3826738    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     14922.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.51     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=    22
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    338 fraction=    0.990000 images=     4 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    363 steps, energy/image=    -506.7126689     RMS=1.478920182     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   34.55     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 350 RMS= 0.2947 Dev= 3.99% S= 32.78 time= 7.36
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   6.34

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     754 steps. Energy=    -541.8338779       time=       2.19
 Minus side of path:                     540 steps. Energy=    -537.9347047       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -541.8338779  6.9285         -534.9053878  3.0293         -537.9347047  17.295  14.118   2.550  41.955
        *NEW* (Placed in 3)                                     Known (#2)
 checkperc> Increasing con cutoff atoms     1    4 from     0.23974E-02 to     0.24464E-02 ref=     1.0104    
 checkperc> Increasing con cutoff atoms     1    5 from     0.19454E-02 to     0.26386E-02 ref=     1.4825    
 checkperc> Increasing con cutoff atoms     1    8 from     0.12374E-01 to     0.14324E-01 ref=     2.4907    
 checkperc> Increasing con cutoff atoms     2    4 from     0.26815E-02 to     0.28190E-02 ref=     1.6377    
 checkperc> Increasing con cutoff atoms     2    8 from     0.10982E-01 to     0.11335E-01 ref=     3.3648    
 checkperc> Increasing con cutoff atoms     4    5 from     0.34424E-02 to     0.59165E-02 ref=     2.0639    
 checkperc> Increasing con cutoff atoms    12   22 from     0.47525E-02 to     0.50871E-02 ref=     1.5433    
 checkperc> Increasing con cutoff atoms    74   88 from     0.38827E-01 to     0.40194E-01 ref=     3.8752    
 checkperc> Increasing con cutoff atoms    76   81 from     0.24142E-01 to     0.24821E-01 ref=     2.4652    
 checkperc> Increasing con cutoff atoms    76   82 from     0.44864E-01 to     0.46530E-01 ref=     2.6297    
 checkperc> Increasing con cutoff atoms    88  106 from     0.13025E-01 to     0.13405E-01 ref=     2.4267    
 checkperc> Increasing con cutoff atoms    89  105 from     0.14242E-01 to     0.15283E-01 ref=     2.1233    
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     17063.    
 decide> The unconnected minima in the chain and their distances are:
     3       25.65     1 
 

 tryconnect> Interpolation for minima 1_S and 3_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=    22
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    286 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    311 steps, energy/image=    -515.7016262     RMS=3.064318435     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   32.32     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0753 Dev= 1.50% S= 35.87 time= 5.97
 Following    2 images are candidates for TS:    1    5  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):        170
 DNEB run yielded 2 true transition state(s) time=  21.86

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     614 steps. Energy=    -534.3593662       time=       1.51
 Minus side of path:                     589 steps. Energy=    -533.2855511       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3593662  1.4523         -532.9070977 0.37845         -533.2855511   5.827   5.477  11.331   9.443
        *NEW* (Placed in 4)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    31   32 from     0.17289E-02 to     0.17783E-02 ref=     1.2259    
 Unconnected minimum 4 found its way to S set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     696 steps. Energy=    -536.7322588       time=       1.80
 Minus side of path:                     814 steps. Energy=    -541.8858168       time=       2.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.7322588  3.1658         -533.5664123  8.3194         -541.8858168  34.948  29.346   3.706  28.870
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms     1    4 from     0.24464E-02 to     0.25816E-02 ref=     1.0104    
 checkperc> Increasing con cutoff atoms     1    8 from     0.14324E-01 to     0.16083E-01 ref=     2.4907    
 checkperc> Increasing con cutoff atoms     2    4 from     0.28190E-02 to     0.29309E-02 ref=     1.6377    
 checkperc> Increasing con cutoff atoms     2    8 from     0.11335E-01 to     0.12669E-01 ref=     3.3648    
 checkperc> Increasing con cutoff atoms     4    5 from     0.59165E-02 to     0.60032E-02 ref=     2.0639    
 checkperc> Increasing con cutoff atoms    96   97 from     0.19795E-02 to     0.21080E-02 ref=     1.0796    
 checkperc> Increasing con cutoff atoms     1    5 from     0.26386E-02 to     0.26475E-02 ref=     1.4825    
 checkperc> Increasing con cutoff atoms     4    5 from     0.60032E-02 to     0.60499E-02 ref=     2.0639    
 checkperc> Increasing con cutoff atoms    74   88 from     0.40194E-01 to     0.40706E-01 ref=     3.8752    
 checkperc> Increasing con cutoff atoms    76   81 from     0.24821E-01 to     0.24888E-01 ref=     2.4652    
 checkperc> Increasing con cutoff atoms    76   82 from     0.46530E-01 to     0.46710E-01 ref=     2.6297    
 checkperc> Increasing con cutoff atoms    88  106 from     0.13405E-01 to     0.13501E-01 ref=     2.4267    
 checkperc> Increasing con cutoff atoms    89  105 from     0.15283E-01 to     0.15320E-01 ref=     2.1233    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     17140.    
 decide> The unconnected minima in the chain and their distances are:
     3        1.65     6     6       25.68     1 
 

 tryconnect> Interpolation for minima 3_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     35 fraction=    0.990000 images=     2 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     60 steps, energy/image=    -536.2736453     RMS=.7295932220     images=   2
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   2.318     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 0.3349 Dev= 1.63% S= 2.22 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.47

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     559 steps. Energy=    -541.8338779       time=       1.47
 Minus side of path:                     533 steps. Energy=    -541.8858168       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -541.8338779  8.6057         -533.2281995  8.6576         -541.8858168   2.742   1.649  93.336   1.146
        Known (#3)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 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=    22
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    277 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    302 steps, energy/image=    -492.0532027     RMS=3.480341284     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   31.76     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 315 RMS= 0.2314 Dev= 2.40% S= 35.47 time= 5.98
 Following    2 images are candidates for TS:    3    7  
 Converged to TS (number of iterations):         83
 Converged to TS (number of iterations):         72
 DNEB run yielded 2 true transition state(s) time=  16.50

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     715 steps. Energy=    -536.0490186       time=       1.87
 Minus side of path:                     880 steps. Energy=    -541.8338779       time=       2.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0490186  3.2903         -532.7587114  9.0752         -541.8338779  23.294  19.561   3.716  28.797
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     626 steps. Energy=    -541.8858168       time=       1.82
 Minus side of path:                     514 steps. Energy=    -539.5343075       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -541.8858168  2.3515         -539.5342931 0.14461E-04     -539.5343075   5.472   5.439  19.211   5.570
        Known (#6)                                              *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    76   81 from     0.24888E-01 to     0.24912E-01 ref=     2.4652    
 checkperc> Increasing con cutoff atoms    76   82 from     0.46710E-01 to     0.47142E-01 ref=     2.6297    
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     3239.1    
 decide> The unconnected minima in the chain and their distances are:
     3        9.91     8     7       13.06     4 
 

 checkpair> Energies of the minima in the pair     3    8 are the same - checking distance ...

 tryconnect> Interpolation for minima 3_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=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    570 fraction=    0.990000 images=     2 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    595 steps, energy/image=    -418.7031658     RMS=22.21891013     images=   2
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   19.81     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 175 RMS= 0.2942 Dev= 1.22% S= 17.27 time= 1.89
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   6.07

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     629 steps. Energy=    -541.8338779       time=       1.65
 Minus side of path:                     596 steps. Energy=    -541.8858168       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -541.8338779  5.1405         -536.6933634  5.1925         -541.8858168  16.200  10.245  14.922   7.171
        Known (#3)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> Interpolation for minima 4_S and 7_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     44 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     69 steps, energy/image=    -521.5350841     RMS=4.062779622     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      4     7 dist=   18.70     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.1651 Dev= 0.29% S= 13.33 time= 1.84
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   8.25

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     673 steps. Energy=    -534.3593662       time=       1.66
 Minus side of path:                     620 steps. Energy=    -534.1642438       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3593662 0.74735         -533.6120163 0.55223         -534.1642438  12.938  11.827   2.828  37.836
        Known (#4)                                              *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    76   81 from     0.24912E-01 to     0.26550E-01 ref=     2.4652    
 checkperc> Increasing con cutoff atoms    76   82 from     0.47142E-01 to     0.50887E-01 ref=     2.6297    
 checkperc> Increasing con cutoff atoms    76   83 from     0.17234E-01 to     0.17695E-01 ref=     3.3850    
 checkperc> Increasing con cutoff atoms    86   87 from     0.28422E-02 to     0.28980E-02 ref=     1.0097    
 checkperc> Increasing con cutoff atoms    88   98 from     0.59824E-01 to     0.68055E-01 ref=     5.2060    
 checkperc> Increasing con cutoff atoms    88   99 from     0.68312E-01 to     0.72936E-01 ref=     6.5262    
 checkperc> Increasing con cutoff atoms    91   92 from     0.87676E-02 to     0.89566E-02 ref=     1.7503    
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     532.14    
 decide> The unconnected minima in the chain and their distances are:
    10        1.65     8     7        8.07    11 
 

 tryconnect> Interpolation for minima 8_U and 10_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=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     40 fraction=    0.990000 images=     2 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     65 steps, energy/image=    -536.2632900     RMS=1.097946189     images=   2
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      8    10 dist=   2.291     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.3134 Dev= 1.29% S= 2.22 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.31

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     542 steps. Energy=    -541.8858168       time=       1.29
 Minus side of path:                     567 steps. Energy=    -541.8338779       time=       1.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -541.8858168  8.6576         -533.2281995  8.6057         -541.8338779   2.742   1.649  93.333   1.146
        Known (#10)                                             Known (#8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> Interpolation for minima 7_F and 11_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=    91
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -506.1923552     RMS=10.90853706     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      7    11 dist=   15.06     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.1855 Dev= 1.61% S= 8.63 time= 1.15
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   3.99

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     632 steps. Energy=    -536.0293735       time=       1.58
 Minus side of path:                     585 steps. Energy=    -534.1642438       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0293735  1.9787         -534.0506345 0.11361         -534.1642438   6.971   6.111   6.918  15.466
        *NEW* (Placed in 12)                                    Known (#11)
 checkperc> Increasing con cutoff atoms    88   89 from     0.84868E-03 to     0.11550E-02 ref=     1.0896    
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     26.822    
 decide> The unconnected minima in the chain and their distances are:
     7        2.99    12 
 

 tryconnect> Interpolation for minima 7_F and 12_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=   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=    -530.6735966     RMS=.1351786831E-01 images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      7    12 dist=   3.057     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0153 Dev= 0.04% S= 2.99 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   2.01

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     602 steps. Energy=    -536.0490186       time=       1.47
 Minus side of path:                     573 steps. Energy=    -536.0293735       time=       1.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0490186 0.20227E-01     -536.0287920 0.58145E-03     -536.0293735   2.996   2.990   4.569  23.420
        Known (#7)                                              Known (#12)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   2     -533.2855511 0.37845        -532.9070977  1.4523        -534.3593662   5.827   5.477  11.331   9.443
   8     -534.3593662 0.74735        -533.6120163 0.55223        -534.1642438  12.938  11.827   2.828  37.836
  10     -534.1642438 0.11361        -534.0506345  1.9787        -536.0293735   6.971   6.111   6.918  15.466
  11     -536.0293735 0.58145E-03    -536.0287920 0.20227E-01    -536.0490186   2.996   2.990   4.569  23.420
   5     -536.0490186  3.2903        -532.7587114  9.0752        -541.8338779  23.294  19.561   3.716  28.797
   9     -541.8338779  8.6057        -533.2281995  8.6576        -541.8858168   2.742   1.649  93.333   1.146
   7     -541.8858168  5.1925        -536.6933634  5.1405        -541.8338779  16.200  10.245  14.922   7.171
   1     -541.8338779  6.9285        -534.9053878  3.0293        -537.9347047  17.295  14.118   2.550  41.955

 Number of TS in the path       =      8
 Number of cycles               =      6

 Elapsed time=                               136.59
 OPTIM> # of energy calls=                         18 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=             34166 time=          69.31 %= 50.7
 OPTIM> # of energy+gradient+Hessian calls=       619 time=          35.60 %= 26.1
