
 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 22:16:19
  [-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=    -534.6711754     RMS force=    0.9676615577E-06
 OPTIM> Final energy  =    -528.7249325     RMS force=    0.7703196372E-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      106.8383464    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     28074.    
 decide> The unconnected minima in the chain and their distances are:
     2       30.29     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    265 fraction=    0.990000 images=     5 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    290 steps, energy/image=    -500.2405804     RMS=1.192126045     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   41.59     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.2224511589    
 Double-ended search iterations= 420 RMS= 0.0902 Dev= 4.94% S= 42.84 time= 10.56
 Following    2 images are candidates for TS:    6   11  
 Converged to TS (number of iterations):        115
 Converged to TS (number of iterations):         20
 DNEB run yielded 2 true transition state(s) time=  15.51

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     709 steps. Energy=    -534.6787748       time=       1.87
 Minus side of path:                     572 steps. Energy=    -532.9510866       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6787748  1.7600         -532.9187980 0.32289E-01     -532.9510866  17.643  16.944   2.187  48.928
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    12   13 from     0.33168E-03 to     0.39830E-03 ref=     1.0918    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1083 steps. Energy=    -534.1997122       time=       3.97
 Minus side of path:                     622 steps. Energy=    -528.7249325       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.1997122  7.0282         -527.1714739  1.5535         -528.7249325  27.166  25.242   2.953  36.236
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1774.8    
 decide> The unconnected minima in the chain and their distances are:
     5        6.44     3     3       11.38     1 
 

 tryconnect> Interpolation for minima 3_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=    96
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -528.3680592     RMS=1.129386011     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   6.963     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.6822 Dev= 2.02% S= 6.95 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   6.10
 isnewts> transition state is the same as number        1 energy=     -532.9187980230
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     731 steps. Energy=    -534.6787748       time=       2.16
 Minus side of path:                     561 steps. Energy=    -532.9510866       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6787748  1.7600         -532.9187980 0.32289E-01     -532.9510866  17.642  16.944   2.189  48.885
        Known (#3)                                              Known (#4)
 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=    89
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    427 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    452 steps, energy/image=    -384.9061041     RMS=46.79283719     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   21.19     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 210 RMS= 0.3220 Dev= 1.21% S= 17.26 time= 2.68
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.16

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     564 steps. Energy=    -534.6787748       time=       1.48
 Minus side of path:                     573 steps. Energy=    -535.0845517       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6787748 0.95518E-01     -534.5832573 0.50129         -535.0845517   5.651   5.207  18.264   5.858
        Known (#3)                                              *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2372.4    
 decide> The unconnected minima in the chain and their distances are:
     5       13.25     1 
 

 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=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    192 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    217 steps, energy/image=    -519.1490066     RMS=2.012500146     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   19.22     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2523 Dev= 1.86% S= 19.41 time= 1.89
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=  10.50

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     566 steps. Energy=    -533.5038575       time=       1.50
 Minus side of path:                     699 steps. Energy=    -535.2417289       time=       2.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5038575 0.11652         -533.3873357  1.8544         -535.2417289  16.171  15.520   6.429  16.642
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms     1    6 from     0.37319E-02 to     0.44572E-02 ref=     2.1141    
 checkperc> Increasing con cutoff atoms     2    3 from     0.26982E-02 to     0.31490E-02 ref=     1.6369    
 checkperc> Increasing con cutoff atoms     3    6 from     0.36325E-02 to     0.38526E-02 ref=     2.9550    
 checkperc> Increasing con cutoff atoms   105  106 from     0.95737E-03 to     0.12324E-02 ref=     1.2545    
 checkperc> Increasing con cutoff atoms   105  107 from     0.10052E-02 to     0.11179E-02 ref=     1.2536    
 checkperc> Increasing con cutoff atoms    12   23 from     0.14343E-01 to     0.14411E-01 ref=     2.4133    
 checkperc> Increasing con cutoff atoms    14   16 from     0.19870E-02 to     0.19913E-02 ref=     1.0898    
 checkperc> Increasing con cutoff atoms    88  105 from     0.53964E-02 to     0.55143E-02 ref=     1.5440    
 checkperc> Increasing con cutoff atoms    88  107 from     0.91406E-02 to     0.96890E-02 ref=     2.4050    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     2042.2    
 decide> The unconnected minima in the chain and their distances are:
     5        6.44     3     3       11.37     8     8        1.69     1 
 

 tryconnect> Interpolation for minima 3_U and 5_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=    96
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -528.0151471     RMS=.5534399645     images=  15
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   12.19     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      45.38039494    
 Double-ended search iterations= 805 RMS= 0.2353 Dev= 5.07% S= 7.92 time= 37.97
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.29

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     600 steps. Energy=    -534.6787748       time=       1.48
 Minus side of path:                     615 steps. Energy=    -534.1997122       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6787748  8.6215         -526.0572896  8.1424         -534.1997122   6.670   6.440   6.485  16.501
        Known (#3)                                              Known (#5)
 Unconnected minimum 3 found its way to F set.

 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=    90
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   100
 intlbfgs> Backtracking      2 steps, current active atoms=   104
 intlbfgs> Backtracking      3 steps, current active atoms=   105
 intlbfgs> Backtracking      4 steps, current active atoms=   106
 intlbfgs> Backtracking      5 steps, current active atoms=   107
 intlbfgs> switch on true potential at step   1817 fraction=    0.990000 images=     3 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1842 steps, energy/image=    -518.8259604     RMS=1.666383337     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   18.79     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4405 Dev= 1.66% S= 19.18 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   7.22

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     538 steps. Energy=    -534.5864911       time=       1.28
 Minus side of path:                     580 steps. Energy=    -534.7851393       time=       1.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5864911 0.79550E-01     -534.5069412 0.27820         -534.7851393   5.365   5.094   3.423  31.263
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms     5   10 from     0.76105E-02 to     0.81432E-02 ref=     2.4430    
 checkperc> Increasing con cutoff atoms    55   58 from     0.15305E-01 to     0.15380E-01 ref=     2.0986    
 checkperc> Increasing con cutoff atoms    88  107 from     0.96890E-02 to     0.97822E-02 ref=     2.4050    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S 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=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     31 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     56 steps, energy/image=    -528.8820263     RMS=1.232922640     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   2.660     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.3005 Dev= 1.73% S= 2.26 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.22

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     558 steps. Energy=    -534.6711754       time=       1.34
 Minus side of path:                     557 steps. Energy=    -535.2417289       time=       1.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6711754  8.1711         -526.5000622  8.7417         -535.2417289   2.627   1.690  57.800   1.851
        Known (#1)                                              Known (#8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1645.2    
 decide> The unconnected minima in the chain and their distances are:
     6        4.79    10    10       11.44     1 
 

 tryconnect> Interpolation for minima 6_F and 10_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     28 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     53 steps, energy/image=    -498.3066245     RMS=15.22882922     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      6    10 dist=   13.01     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 0.3891 Dev= 1.05% S= 5.46 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=  10.42

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     597 steps. Energy=    -531.5800328       time=       1.44
 Minus side of path:                     788 steps. Energy=    -534.6711754       time=       2.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5800328 0.18188         -531.3981498  3.2730         -534.6711754  20.071  19.291   2.879  37.166
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms     9   10 from     0.49827E-02 to     0.50178E-02 ref=     2.2521    
 checkperc> Increasing con cutoff atoms    42   43 from     0.18842E-02 to     0.20382E-02 ref=     1.0902    
 checkperc> Increasing con cutoff atoms    90   91 from     0.42471E-03 to     0.46310E-03 ref=     1.0909    
 checkperc> Increasing con cutoff atoms    90   95 from     0.15204E-01 to     0.18003E-01 ref=     2.7346    
 checkperc> Increasing con cutoff atoms    92   99 from     0.37769E-01 to     0.38444E-01 ref=     6.1352    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 10_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    94
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    191 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    216 steps, energy/image=    -522.4955414     RMS=2.968410584     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      1    10 dist=   17.61     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.1721 Dev= 1.43% S= 17.86 time= 1.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.81

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     662 steps. Energy=    -534.5278451       time=       1.62
 Minus side of path:                     706 steps. Energy=    -535.3372163       time=       1.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5278451  3.4847         -531.0431372  4.2941         -535.3372163  17.765  10.832  12.533   8.537
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 checkperc> Increasing con cutoff atoms     1    7 from     0.46312E-02 to     0.54280E-02 ref=     2.1161    
 checkperc> Increasing con cutoff atoms     1    8 from     0.12374E-01 to     0.15100E-01 ref=     2.4907    
 checkperc> Increasing con cutoff atoms     2    4 from     0.26815E-02 to     0.46347E-02 ref=     1.6377    
 checkperc> Increasing con cutoff atoms     2    7 from     0.27080E-01 to     0.31622E-01 ref=     2.3997    
 checkperc> Increasing con cutoff atoms     4    5 from     0.34424E-02 to     0.76925E-02 ref=     2.0639    
 checkperc> Increasing con cutoff atoms     4    8 from     0.37656E-01 to     0.71816E-01 ref=     2.7089    
 checkperc> Increasing con cutoff atoms     5    8 from     0.24953E-02 to     0.26083E-02 ref=     1.5231    
 checkperc> Increasing con cutoff atoms    55   58 from     0.15380E-01 to     0.16181E-01 ref=     2.0986    
 checkperc> Increasing con cutoff atoms    84   87 from     0.12454E-01 to     0.12922E-01 ref=     2.0108    
 checkperc> Increasing con cutoff atoms    88  105 from     0.55143E-02 to     0.61715E-02 ref=     1.5440    
 checkperc> Increasing con cutoff atoms    88  107 from     0.97822E-02 to     0.12203E-01 ref=     2.4050    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     324.53    
 decide> The unconnected minima in the chain and their distances are:
     5        5.12     9    10        3.23    13    14        5.38     8 
 

 tryconnect> Interpolation for minima 5_F and 9_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=   101
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     42 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     67 steps, energy/image=    -506.4298388     RMS=16.04646607     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      5     9 dist=   13.69     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.1245 Dev= 1.23% S= 5.55 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.41

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     569 steps. Energy=    -534.5864911       time=       1.36
 Minus side of path:                     573 steps. Energy=    -534.1997122       time=       1.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5864911 0.46488         -534.1216152 0.78097E-01     -534.1997122   5.520   5.120  19.580   5.465
        Known (#9)                                              Known (#5)
 Unconnected minimum 9 found its way to F set.

 tryconnect> Interpolation for minima 10_F and 13_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=   104
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -528.6374055     RMS=.6465275041     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima     10    13 dist=   11.81     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 105 RMS= 0.1487 Dev= 3.22% S= 3.27 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.33

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     566 steps. Energy=    -534.7851393       time=       1.36
 Minus side of path:                     569 steps. Energy=    -534.5278451       time=       1.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7851393 0.32238         -534.4627563 0.65089E-01     -534.5278451   3.328   3.225   9.799  10.920
        Known (#10)                                             Known (#13)
 Unconnected minimum 13 found its way to F set.

 tryconnect> Interpolation for minima 8_S and 14_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=   101
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     43 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     68 steps, energy/image=    -526.1921907     RMS=8.376186396     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      8    14 dist=   13.51     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 140 RMS= 0.1266 Dev= 1.03% S= 5.67 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   2.81

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     527 steps. Energy=    -535.2417289       time=       1.25
 Minus side of path:                     501 steps. Energy=    -534.9233292       time=       1.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2417289 0.32116         -534.9205649 0.27643E-02     -534.9233292   2.617   2.579  11.831   9.044
        Known (#8)                                              *NEW* (Placed in 15)
 checkperc> Increasing con cutoff atoms     1    8 from     0.15100E-01 to     0.15969E-01 ref=     2.4907    
 checkperc> Increasing con cutoff atoms     2    4 from     0.46347E-02 to     0.49719E-02 ref=     1.6377    
 checkperc> Increasing con cutoff atoms     5    8 from     0.26083E-02 to     0.28409E-02 ref=     1.5231    
 checkperc> Increasing con cutoff atoms    88  105 from     0.61715E-02 to     0.64300E-02 ref=     1.5440    
 checkperc> Increasing con cutoff atoms    88  107 from     0.12203E-01 to     0.13444E-01 ref=     2.4050    
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     34.352    
 decide> The unconnected minima in the chain and their distances are:
    14        3.25    15 
 

 tryconnect> Interpolation for minima 14_F and 15_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=   104
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     20 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     45 steps, energy/image=    -518.0866620     RMS=13.06589493     images=   3
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima     14    15 dist=   11.95     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 105 RMS= 0.2165 Dev= 2.09% S= 3.29 time= 0.65
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.25

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     520 steps. Energy=    -535.3372163       time=       1.23
 Minus side of path:                     495 steps. Energy=    -534.9233292       time=       1.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3372163 0.42020         -534.9170162 0.63130E-02     -534.9233292   3.299   3.248  10.323  10.365
        Known (#14)                                             Known (#15)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -534.6711754  8.1711        -526.5000622  8.7417        -535.2417289   2.627   1.690  57.800   1.851
  13     -535.2417289 0.32116        -534.9205649 0.27643E-02    -534.9233292   2.617   2.579  11.831   9.044
  14     -534.9233292 0.63130E-02    -534.9170162 0.42020        -535.3372163   3.299   3.248  10.323  10.365
  10     -535.3372163  4.2941        -531.0431372  3.4847        -534.5278451  17.765  10.832  12.533   8.537
  12     -534.5278451 0.65089E-01    -534.4627563 0.32238        -534.7851393   3.328   3.225   9.799  10.920
   7     -534.7851393 0.27820        -534.5069412 0.79550E-01    -534.5864911   5.365   5.094   3.423  31.263
  11     -534.5864911 0.46488        -534.1216152 0.78097E-01    -534.1997122   5.520   5.120  19.580   5.465
   2     -534.1997122  7.0282        -527.1714739  1.5535        -528.7249325  27.166  25.242   2.953  36.236

 Number of TS in the path       =      8
 Number of cycles               =      7

 Elapsed time=                               187.99
 OPTIM> # of energy calls=                         26 time=           0.05 %=  0.0
 OPTIM> # of energy+gradient calls=             57550 time=         115.97 %= 61.7
 OPTIM> # of energy+gradient+Hessian calls=       653 time=          36.20 %= 19.3
