
 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 22:09:29
  [-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=    -448.6323444     RMS force=    0.9777542474E-06
 OPTIM> Final energy  =    -451.7197079     RMS force=    0.9823103084E-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      18.82799859    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     6465.6    
 decide> The unconnected minima in the chain and their distances are:
     2       18.61     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=   115
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    136 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    161 steps, energy/image=    -440.9541733     RMS=.8298227306     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   21.88     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 210 RMS= 0.2120 Dev= 1.42% S= 19.60 time= 9.48
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):        136
 Converged to TS (number of iterations):         31
 DNEB run yielded 2 true transition state(s) time= 119.37

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1625 steps. Energy=    -449.4757723       time=      26.84
 Minus side of path:                    1314 steps. Energy=    -448.6323444       time=      18.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.4757723  1.3143         -448.1614398 0.47090         -448.6323444  55.625  53.089   3.878  56.209
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1287 steps. Energy=    -451.7197079       time=      17.56
 Minus side of path:                    1256 steps. Energy=    -450.5543324       time=      13.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.7197079  3.3664         -448.3533023  2.2010         -450.5543324   6.579   5.822  42.839   5.089
        Known (#2)                                              *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms   115  132 from     0.25340E-01 to     0.25737E-01 ref=     2.1265    
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     6083.5    
 decide> The unconnected minima in the chain and their distances are:
     4       18.24     1 
 

 tryconnect> Interpolation for minima 1_S and 4_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   116
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    103 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    128 steps, energy/image=    -439.6706935     RMS=2.101059729     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   23.87     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 245 RMS= 0.0414 Dev= 1.36% S= 18.74 time= 12.92
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=  62.17
 isnewts> transition state is the same as number        1 energy=     -448.1614397849
 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:                    1326 steps. Energy=    -448.6323444       time=      15.26
 Minus side of path:                    1617 steps. Energy=    -449.4757723       time=      20.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.6323444 0.47090         -448.1614398  1.3143         -449.4757723  55.623  53.089   3.880  56.185
        Known (#1)                                              Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     12167.    
 decide> The unconnected minima in the chain and their distances are:
     4       18.24     1 
 

 tryconnect> Interpolation for minima 1_S and 4_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=   116
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    103 fraction=    0.990000 images=    15 time=       0.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    128 steps, energy/image=    -438.4587474     RMS=4.427181609     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   27.13     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 805 RMS= 0.0184 Dev= 2.66% S= 20.78 time= 140.70
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=  61.84
 isnewts> transition state is the same as number        1 energy=     -448.1614397874
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     12931.    
 decide> The unconnected minima in the chain and their distances are:
     2       18.61     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=   115
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    117 fraction=    0.990000 images=    15 time=       0.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    142 steps, energy/image=    -442.6874298     RMS=.6504875385     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   23.70     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.5404369067E-01
 Double-ended search iterations= 805 RMS= 0.0122 Dev= 4.95% S= 27.23 time= 139.27
 Following    2 images are candidates for TS:    2   12  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        128
 Converged to TS (number of iterations):         26
 DNEB run yielded 2 true transition state(s) time=  93.34
 isnewts> transition state is the same as number        1 energy=     -448.1614397859
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        2 energy=     -448.3533023043
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1276 steps. Energy=    -451.7197079       time=      13.09
 Minus side of path:                    1269 steps. Energy=    -450.5543324       time=      12.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.7197079  3.3664         -448.3533023  2.2010         -450.5543324   6.579   5.821  43.052   5.064
        Known (#2)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 4 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.12447E+06
 decide> The unconnected minima in the chain and their distances are:
     4       49.87     3 
 

 tryconnect> Interpolation for minima 3_S and 4_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    28
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    355 fraction=    0.990000 images=     5 time=       0.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    380 steps, energy/image=    -438.6184180     RMS=3.330443004     images=   6
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      3     4 dist=   51.72     Attempts, images and iterations=     0    15   525
 lbfgs> Final DNEB force constant     0.5958316896E-01
 Double-ended search iterations= 525 RMS= 0.0328 Dev= 2.98% S= 55.71 time= 58.70
 Following    3 images are candidates for TS:    2    8   10  
 Converged to TS (number of iterations):        202
 Converged to TS (number of iterations):        164
 Converged to TS (number of iterations):         48
 DNEB run yielded 3 true transition state(s) time= 213.26
 isnewts> transition state is the same as number        1 energy=     -448.1614397874
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        5 energy=     -450.0796409185
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1314 steps. Energy=    -450.5543324       time=      13.64
 Minus side of path:                    1577 steps. Energy=    -451.4346072       time=      17.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5543324 0.47469         -450.0796409  1.3550         -451.4346072  55.036  52.267   4.030  54.100
        Known (#4)                                              *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms   115  132 from     0.25737E-01 to     0.25853E-01 ref=     2.1265    
 Unconnected minimum 5 found its way to F set.

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1311 steps. Energy=    -450.5543324       time=      13.59
 Minus side of path:                    1570 steps. Energy=    -451.4346072       time=      17.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5543324 0.47469         -450.0796409  1.3550         -451.4346072  55.067  52.322   3.957  55.088
        Known (#4)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 5 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     10849.    
 decide> The unconnected minima in the chain and their distances are:
     5       22.12     3 
 

 tryconnect> Interpolation for minima 3_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=    81
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    138 fraction=    0.990000 images=     3 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    163 steps, energy/image=    -440.4260892     RMS=3.160214070     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   26.25     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0313 Dev= 0.78% S= 22.53 time= 12.75
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        210
 DNEB run yielded 1 true transition state(s) time= 104.82

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1418 steps. Energy=    -451.8952719       time=      15.07
 Minus side of path:                    1261 steps. Energy=    -449.4757723       time=      12.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.8952719  2.5735         -449.3217415 0.15403         -449.4757723  24.562  23.121   6.298  34.616
        *NEW* (Placed in 6)                                     Known (#3)
 checkperc> Increasing con cutoff atoms     5    7 from     0.48068E-03 to     0.67512E-03 ref=     1.5345    
 checkperc> Increasing con cutoff atoms     5   10 from     0.33196E-02 to     0.42601E-02 ref=     2.4151    
 checkperc> Increasing con cutoff atoms     5   11 from     0.23881E-02 to     0.31808E-02 ref=     3.2684    
 checkperc> Increasing con cutoff atoms     7    8 from     0.96001E-04 to     0.11582E-03 ref=     1.0922    
 checkperc> Increasing con cutoff atoms     7    9 from     0.11883E-03 to     0.14443E-03 ref=     1.0919    
 checkperc> Increasing con cutoff atoms     7   10 from     0.43801E-03 to     0.76632E-03 ref=     1.4220    
 checkperc> Increasing con cutoff atoms     7   11 from     0.29141E-03 to     0.57815E-03 ref=     1.9657    
 checkperc> Increasing con cutoff atoms     8    9 from     0.95998E-03 to     0.11004E-02 ref=     1.7760    
 checkperc> Increasing con cutoff atoms     8   10 from     0.14424E-02 to     0.17373E-02 ref=     2.0613    
 checkperc> Increasing con cutoff atoms     8   11 from     0.16851E-02 to     0.44025E-02 ref=     2.3223    
 checkperc> Increasing con cutoff atoms     9   11 from     0.14670E-02 to     0.42639E-02 ref=     2.3005    
 checkperc> Increasing con cutoff atoms     9   12 from     0.11161E-01 to     0.11480E-01 ref=     2.7425    
 checkperc> Increasing con cutoff atoms    10   11 from     0.81281E-04 to     0.44677E-03 ref=    0.98142    
 checkperc> Increasing con cutoff atoms    78   80 from     0.53333E-02 to     0.57247E-02 ref=     1.5416    
 checkperc> Increasing con cutoff atoms    86   88 from     0.15328E-02 to     0.17366E-02 ref=     1.2546    
 checkperc> Increasing con cutoff atoms    87   88 from     0.75751E-02 to     0.79885E-02 ref=     2.1902    
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 6 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     21699.    
 decide> The unconnected minima in the chain and their distances are:
     5       22.12     3 
 

 tryconnect> Interpolation for minima 3_S 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=    81
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    138 fraction=    0.990000 images=    15 time=       1.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    163 steps, energy/image=    -444.4961698     RMS=.1995062447     images=  15
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   25.36     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 805 RMS= 0.0095 Dev= 4.38% S= 25.86 time= 137.27
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=  44.51
 isnewts> transition state is the same as number        7 energy=     -449.3217415298
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1396 steps. Energy=    -451.8952719       time=      14.76
 Minus side of path:                    1248 steps. Energy=    -449.4757723       time=      12.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.8952719  2.5735         -449.3217415 0.15403         -449.4757723  24.562  23.121   6.293  34.642
        Known (#6)                                              Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 6 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     35296.    
 decide> The unconnected minima in the chain and their distances are:
     5       32.77     6 
 

 tryconnect> Interpolation for minima 5_F and 6_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=    54
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    213 fraction=    0.990000 images=     3 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    238 steps, energy/image=    -361.5189729     RMS=20.19022280     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      5     6 dist=   39.55     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 385 RMS= 0.0630 Dev= 3.26% S= 34.95 time= 31.44
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 124.95
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 6 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     70592.    
 decide> The unconnected minima in the chain and their distances are:
     5       32.77     6 
 

 tryconnect> Interpolation for minima 5_F and 6_S using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    54
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    179 fraction=    0.990000 images=    15 time=       1.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    204 steps, energy/image=    -431.9754894     RMS=9.128427354     images=  15
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      5     6 dist=   42.52     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 805 RMS= 0.0411 Dev= 6.43% S= 39.38 time= 137.33
 Following    3 images are candidates for TS:    6   12   19  
 Converged to TS (number of iterations):         25
 Converged to TS (number of iterations):         38
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        123
 DNEB run yielded 3 true transition state(s) time= 114.04

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1241 steps. Energy=    -451.4346072       time=      12.48
 Minus side of path:                    1287 steps. Energy=    -452.0101845       time=      13.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.4346072 0.12466         -451.3099461 0.70024         -452.0101845  17.109  16.859   7.873  27.689
        Known (#5)                                              *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms     1    8 from     0.25133E-02 to     0.12835E-01 ref=     2.7794    
 checkperc> Increasing con cutoff atoms     2    3 from     0.34725E-02 to     0.37545E-02 ref=     1.6368    
 checkperc> Increasing con cutoff atoms     2    8 from     0.42916E-01 to     0.57536E-01 ref=     3.0096    
 checkperc> Increasing con cutoff atoms     4    5 from     0.18501E-02 to     0.24664E-02 ref=     2.0693    
 checkperc> Increasing con cutoff atoms     4    6 from     0.11216E-02 to     0.14427E-02 ref=     2.9464    
 checkperc> Increasing con cutoff atoms     4   10 from     0.33835E-01 to     0.46604E-01 ref=     3.2477    
 checkperc> Increasing con cutoff atoms     4   11 from     0.38716E-01 to     0.49502E-01 ref=     4.0213    
 checkperc> Increasing con cutoff atoms     5    6 from     0.59501E-03 to     0.10716E-02 ref=     1.0903    
 checkperc> Increasing con cutoff atoms     5    7 from     0.67512E-03 to     0.11449E-02 ref=     1.5345    
 checkperc> Increasing con cutoff atoms     5    8 from     0.13766E-02 to     0.27828E-02 ref=     2.1690    
 checkperc> Increasing con cutoff atoms     5    9 from     0.18613E-02 to     0.23512E-02 ref=     2.1602    
 checkperc> Increasing con cutoff atoms     5   12 from     0.14621E-02 to     0.21715E-02 ref=     1.5298    
 checkperc> Increasing con cutoff atoms     6   10 from     0.12973E-01 to     0.24776E-01 ref=     2.6473    
 checkperc> Increasing con cutoff atoms     6   11 from     0.12970E-01 to     0.23187E-01 ref=     3.5278    
 checkperc> Increasing con cutoff atoms     7   12 from     0.99169E-02 to     0.12873E-01 ref=     2.5166    
 checkperc> Increasing con cutoff atoms     8   12 from     0.20160E-01 to     0.32977E-01 ref=     2.7599    
 checkperc> Increasing con cutoff atoms    10   12 from     0.59476E-02 to     0.66640E-02 ref=     3.7630    
 checkperc> Increasing con cutoff atoms    11   12 from     0.87792E-02 to     0.11062E-01 ref=     4.4725    
 checkperc> Increasing con cutoff atoms    13   15 from     0.22203E-02 to     0.27163E-02 ref=     3.1438    
 checkperc> Increasing con cutoff atoms    14   15 from     0.34986E-02 to     0.35502E-02 ref=     1.0148    
 checkperc> Increasing con cutoff atoms    15   16 from     0.81291E-02 to     0.10603E-01 ref=     2.1250    
 checkperc> Increasing con cutoff atoms   115  132 from     0.25853E-01 to     0.26009E-01 ref=     2.1265    
 Unconnected minimum 7 found its way to F set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1218 steps. Energy=    -453.0077385       time=      12.16
 Minus side of path:                    1242 steps. Energy=    -453.0909003       time=      12.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.0077385 0.21548         -452.7922575 0.29864         -453.0909003   9.149   8.994   4.997  43.627
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms     1    2 from     0.27636E-03 to     0.31769E-03 ref=     1.0093    
 checkperc> Increasing con cutoff atoms     1    4 from     0.21903E-03 to     0.23671E-03 ref=     1.0091    
 checkperc> Increasing con cutoff atoms     3    4 from     0.65953E-02 to     0.69487E-02 ref=     1.6453    
 checkperc> Increasing con cutoff atoms     3    9 from     0.43964E-02 to     0.45993E-02 ref=     4.1967    
 checkperc> Increasing con cutoff atoms    16   41 from     0.50835E-01 to     0.51006E-01 ref=     4.1962    
 checkperc> Increasing con cutoff atoms    83   86 from     0.35383E-02 to     0.36233E-02 ref=     1.5348    
 checkperc> Increasing con cutoff atoms     1    2 from     0.31769E-03 to     0.35161E-03 ref=     1.0093    
 checkperc> Increasing con cutoff atoms     1    4 from     0.23671E-03 to     0.26074E-03 ref=     1.0091    
 checkperc> Increasing con cutoff atoms     3    4 from     0.69487E-02 to     0.70600E-02 ref=     1.6453    
 checkperc> Increasing con cutoff atoms     6    7 from     0.67100E-02 to     0.72333E-02 ref=     2.1285    
 checkperc> Increasing con cutoff atoms     6    8 from     0.41321E-02 to     0.42626E-02 ref=     3.0426    
 checkperc> Increasing con cutoff atoms     6    9 from     0.80117E-02 to     0.88195E-02 ref=     2.4366    
 checkperc> Increasing con cutoff atoms     8    9 from     0.11004E-02 to     0.11406E-02 ref=     1.7760    
 checkperc> Increasing con cutoff atoms     9   10 from     0.11272E-02 to     0.11394E-02 ref=     2.0600    
 checkperc> Increasing con cutoff atoms    16   41 from     0.51006E-01 to     0.51314E-01 ref=     4.1962    
 checkperc> Increasing con cutoff atoms    37   38 from     0.57828E-02 to     0.59395E-02 ref=     2.2639    
 checkperc> Increasing con cutoff atoms    80   83 from     0.29816E-02 to     0.31721E-02 ref=     1.5344    
 checkperc> Increasing con cutoff atoms    83   86 from     0.36233E-02 to     0.41866E-02 ref=     1.5348    
 checkperc> Increasing con cutoff atoms   115  132 from     0.26009E-01 to     0.26636E-01 ref=     2.1265    
 checkperc> Increasing con cutoff atoms   134  137 from     0.15515E-01 to     0.16228E-01 ref=     2.0932    
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1321 steps. Energy=    -451.8952719       time=      13.62
 Minus side of path:                    1278 steps. Energy=    -453.2992175       time=      13.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.8952719 0.54270         -451.3525729  1.9466         -453.2992175  31.312  28.629   2.916  74.760
        Known (#6)                                              *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms     1    3 from     0.31419E-02 to     0.31829E-02 ref=     1.0117    
 checkperc> Increasing con cutoff atoms     1   11 from     0.12939E-01 to     0.29816E-01 ref=     3.7585    
 checkperc> Increasing con cutoff atoms     2   13 from     0.14408     to     0.19296     ref=     3.8898    
 checkperc> Increasing con cutoff atoms     2   16 from     0.14430     to     0.20727     ref=     5.6941    
 checkperc> Increasing con cutoff atoms     5   10 from     0.42601E-02 to     0.54905E-02 ref=     2.4151    
 checkperc> Increasing con cutoff atoms     5   11 from     0.31808E-02 to     0.57310E-02 ref=     3.2684    
 checkperc> Increasing con cutoff atoms     5   13 from     0.57296E-02 to     0.61485E-02 ref=     2.3986    
 checkperc> Increasing con cutoff atoms     6   12 from     0.34802E-02 to     0.44565E-02 ref=     2.1346    
 checkperc> Increasing con cutoff atoms     7    8 from     0.11582E-03 to     0.19697E-03 ref=     1.0922    
 checkperc> Increasing con cutoff atoms     7    9 from     0.14443E-03 to     0.29079E-03 ref=     1.0919    
 checkperc> Increasing con cutoff atoms     7   10 from     0.76632E-03 to     0.13635E-02 ref=     1.4220    
 checkperc> Increasing con cutoff atoms     7   11 from     0.57815E-03 to     0.26455E-02 ref=     1.9657    
 checkperc> Increasing con cutoff atoms     7   12 from     0.12873E-01 to     0.15905E-01 ref=     2.5166    
 checkperc> Increasing con cutoff atoms     8    9 from     0.11406E-02 to     0.15499E-02 ref=     1.7760    
 checkperc> Increasing con cutoff atoms     8   10 from     0.17373E-02 to     0.27517E-02 ref=     2.0613    
 checkperc> Increasing con cutoff atoms     8   11 from     0.44025E-02 to     0.33552E-01 ref=     2.3223    
 checkperc> Increasing con cutoff atoms     9   11 from     0.42639E-02 to     0.29025E-01 ref=     2.3005    
 checkperc> Increasing con cutoff atoms     9   12 from     0.11480E-01 to     0.18896E-01 ref=     2.7425    
 checkperc> Increasing con cutoff atoms    10   11 from     0.44677E-03 to     0.11205E-02 ref=    0.98142    
 checkperc> Increasing con cutoff atoms    10   12 from     0.66640E-02 to     0.70082E-02 ref=     3.7630    
 checkperc> Increasing con cutoff atoms    10   13 from     0.14706     to     0.16566     ref=     4.3757    
 checkperc> Increasing con cutoff atoms    11   12 from     0.11062E-01 to     0.11514E-01 ref=     4.4725    
 checkperc> Increasing con cutoff atoms    14   15 from     0.35502E-02 to     0.37370E-02 ref=     1.0148    
 checkperc> Increasing con cutoff atoms    16   41 from     0.51314E-01 to     0.58239E-01 ref=     4.1962    
 checkperc> Increasing con cutoff atoms    17   41 from     0.13190     to     0.14183     ref=     4.4936    
 checkperc> Increasing con cutoff atoms    36   37 from     0.13623E-02 to     0.17470E-02 ref=     1.2363    
 checkperc> Increasing con cutoff atoms    36   41 from     0.91060E-01 to     0.13576     ref=     2.7161    
 checkperc> Increasing con cutoff atoms    38   42 from     0.22736E-01 to     0.23114E-01 ref=     2.4851    
 checkperc> Increasing con cutoff atoms    39   41 from     0.88242E-01 to     0.12768     ref=     2.9063    
 checkperc> Increasing con cutoff atoms    52   58 from     0.16443E-01 to     0.21226E-01 ref=     3.3835    
 checkperc> Increasing con cutoff atoms    52   59 from     0.13763     to     0.16670     ref=     3.0030    
 checkperc> Increasing con cutoff atoms    54   65 from     0.13613     to     0.15004     ref=     5.8175    
 checkperc> Increasing con cutoff atoms    54   76 from     0.17437E-01 to     0.17741E-01 ref=     2.4585    
 checkperc> Increasing con cutoff atoms    54   78 from     0.14116E-01 to     0.20164E-01 ref=     3.8595    
 checkperc> Increasing con cutoff atoms    55   74 from     0.15729E-01 to     0.19638E-01 ref=     2.1446    
 checkperc> Increasing con cutoff atoms    55   75 from     0.13204     to     0.43705     ref=     3.1448    
 checkperc> Increasing con cutoff atoms    55   78 from     0.12691     to     0.36624     ref=     4.0698    
 checkperc> Increasing con cutoff atoms    57   60 from     0.56652E-01 to     0.56852E-01 ref=     2.6813    
 checkperc> Increasing con cutoff atoms    78   83 from     0.34288E-01 to     0.38975E-01 ref=     2.5830    
 checkperc> Increasing con cutoff atoms    78   90 from     0.11560E-01 to     0.13400E-01 ref=     2.4169    
 checkperc> Increasing con cutoff atoms    80   83 from     0.31721E-02 to     0.42003E-02 ref=     1.5344    
 checkperc> Increasing con cutoff atoms    80   86 from     0.17278E-01 to     0.34330E-01 ref=     2.5326    
 checkperc> Increasing con cutoff atoms    81   83 from     0.16175E-01 to     0.25741E-01 ref=     2.1473    
 checkperc> Increasing con cutoff atoms    81   84 from     0.10681E-01 to     0.12935E-01 ref=     3.0463    
 checkperc> Increasing con cutoff atoms    81   85 from     0.52590E-01 to     0.72938E-01 ref=     2.4606    
 checkperc> Increasing con cutoff atoms    82   84 from     0.57871E-01 to     0.68501E-01 ref=     2.5161    
 checkperc> Increasing con cutoff atoms    82   86 from     0.10849     to     0.12561     ref=     2.6858    
 checkperc> Increasing con cutoff atoms    84   85 from     0.44824E-02 to     0.46090E-02 ref=     1.7690    
 checkperc> Increasing con cutoff atoms    85   88 from     0.14644     to     0.28514     ref=     3.1510    
 checkperc> Increasing con cutoff atoms    87   88 from     0.79885E-02 to     0.14552E-01 ref=     2.1902    
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 10 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     14400.    
 decide> The unconnected minima in the chain and their distances are:
     7        8.43     9     9       23.96    10 
 

 tryconnect> Interpolation for minima 7_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=   204
 intlbfgs> Freezing    203 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=    -447.4817518     RMS=.1047324305     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      7     9 dist=   14.99     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.1249 Dev= 0.69% S= 8.53 time= 4.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=  25.70

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1293 steps. Energy=    -453.0909003       time=      13.23
 Minus side of path:                    1222 steps. Energy=    -452.0101845       time=      12.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.0909003  1.0902         -452.0007251 0.94594E-02     -452.0101845   9.238   8.428   8.211  26.550
        Known (#9)                                              Known (#7)
 Unconnected minimum 9 found its way to F set.

 tryconnect> Interpolation for minima 9_F and 10_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   126
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    138 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    163 steps, energy/image=    -391.5065131     RMS=10.87622079     images=   4
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      9    10 dist=   33.45     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant     0.3623494974    
 Double-ended search iterations= 350 RMS= 0.0486 Dev= 1.84% S= 26.86 time= 26.01
 Following    2 images are candidates for TS:    5    7  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        134
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 189.20

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1286 steps. Energy=    -453.0077385       time=      13.12
 Minus side of path:                    1433 steps. Energy=    -455.5681201       time=      15.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.0077385 0.51942         -452.4883234  3.0798         -455.5681201  56.760  52.007   1.786 122.090
        Known (#8)                                              *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms     5   14 from     0.39717E-02 to     0.41406E-02 ref=     2.4508    
 checkperc> Increasing con cutoff atoms     6   14 from     0.45501E-01 to     0.46432E-01 ref=     2.5458    
 checkperc> Increasing con cutoff atoms     6   16 from     0.39320E-01 to     0.43358E-01 ref=     4.0061    
 checkperc> Increasing con cutoff atoms     6   36 from     0.13191     to     0.14894     ref=     4.7877    
 checkperc> Increasing con cutoff atoms    14   37 from     0.11729     to     0.12127     ref=     2.8572    
 checkperc> Increasing con cutoff atoms    19   20 from     0.59411E-02 to     0.69980E-02 ref=     1.7537    
 checkperc> Increasing con cutoff atoms    21   23 from     0.39031E-02 to     0.59406E-02 ref=     2.1650    
 checkperc> Increasing con cutoff atoms    23   24 from     0.45409E-02 to     0.54365E-02 ref=     2.1904    
 checkperc> Increasing con cutoff atoms    23   25 from     0.13547E-01 to     0.14169E-01 ref=     2.5678    
 checkperc> Increasing con cutoff atoms    23   34 from     0.24395E-01 to     0.25757E-01 ref=     5.1495    
 checkperc> Increasing con cutoff atoms    25   26 from     0.69819E-02 to     0.95410E-02 ref=     2.1353    
 checkperc> Increasing con cutoff atoms    25   27 from     0.11990E-01 to     0.13405E-01 ref=     2.9288    
 checkperc> Increasing con cutoff atoms    25   29 from     0.11583E-01 to     0.12584E-01 ref=     4.2885    
 checkperc> Increasing con cutoff atoms    25   31 from     0.89848E-02 to     0.11177E-01 ref=     4.9072    
 checkperc> Increasing con cutoff atoms    25   32 from     0.91630E-02 to     0.11075E-01 ref=     5.9871    
 checkperc> Increasing con cutoff atoms    29   31 from     0.10700E-02 to     0.10907E-02 ref=     1.4058    
 checkperc> Increasing con cutoff atoms    29   34 from     0.71560E-02 to     0.72790E-02 ref=     3.4127    
 checkperc> Increasing con cutoff atoms    86   88 from     0.17366E-02 to     0.21410E-02 ref=     1.2546    
 checkperc> Increasing con cutoff atoms    93   95 from     0.37592E-02 to     0.42713E-02 ref=     1.5417    
 checkperc> Increasing con cutoff atoms    93   96 from     0.11167E-01 to     0.13415E-01 ref=     2.1605    
 checkperc> Increasing con cutoff atoms   133  135 from     0.14936E-01 to     0.15197E-01 ref=     3.1289    
 checkperc> Increasing con cutoff atoms   136  156 from     0.50893E-02 to     0.59446E-02 ref=     1.5445    
 checkperc> Increasing con cutoff atoms   138  141 from     0.71026E-02 to     0.71982E-02 ref=     1.5032    
 checkperc> Increasing con cutoff atoms   138  142 from     0.23084E-01 to     0.25712E-01 ref=     2.5452    
 checkperc> Increasing con cutoff atoms   138  144 from     0.14562E-01 to     0.19468E-01 ref=     3.6946    
 checkperc> Increasing con cutoff atoms   141  142 from     0.24914E-02 to     0.34339E-02 ref=     1.3524    
 checkperc> Increasing con cutoff atoms   143  153 from     0.95418E-02 to     0.97610E-02 ref=     4.6804    
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     13869.    
 decide> The unconnected minima in the chain and their distances are:
     8       24.00     6 
 

 tryconnect> Interpolation for minima 6_S and 8_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> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    113 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    138 steps, energy/image=    -446.2189438     RMS=.4055929729     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      6     8 dist=   27.42     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.7174272199    
 Double-ended search iterations= 280 RMS= 0.0223 Dev= 0.39% S= 24.47 time= 16.65
 Following    1 images are candidates for TS:    3  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 119.52
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     15100.    
 decide> The unconnected minima in the chain and their distances are:
     7       24.69    10 
 

 tryconnect> Interpolation for minima 7_F and 10_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   125
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    182 fraction=    0.990000 images=     4 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    207 steps, energy/image=    -442.7617673     RMS=.4937076343     images=   4
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      7    10 dist=   32.06     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 315 RMS= 1.1271 Dev= 1.13% S= 26.21 time= 21.09
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=  52.23

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1230 steps. Energy=    -452.6126030       time=      12.34
 Minus side of path:                    1586 steps. Energy=    -455.4697071       time=      17.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.6126030 0.85590         -451.7566999  3.7130         -455.4697071  35.372  32.013   2.517  86.597
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms     1    5 from     0.19273E-02 to     0.24141E-02 ref=     1.4845    
 checkperc> Increasing con cutoff atoms     1    6 from     0.21063E-02 to     0.36130E-02 ref=     2.1000    
 checkperc> Increasing con cutoff atoms     2    4 from     0.15702E-02 to     0.20228E-02 ref=     1.6386    
 checkperc> Increasing con cutoff atoms     3    4 from     0.70600E-02 to     0.88139E-02 ref=     1.6453    
 checkperc> Increasing con cutoff atoms     3    5 from     0.58072E-02 to     0.14420E-01 ref=     2.0734    
 checkperc> Increasing con cutoff atoms     3    6 from     0.19165E-01 to     0.32099E-01 ref=     2.3681    
 checkperc> Increasing con cutoff atoms     3    7 from     0.35951E-02 to     0.64789E-02 ref=     3.3710    
 checkperc> Increasing con cutoff atoms     3    9 from     0.45993E-02 to     0.11935E-01 ref=     4.1967    
 checkperc> Increasing con cutoff atoms     4    6 from     0.14427E-02 to     0.17315E-02 ref=     2.9464    
 checkperc> Increasing con cutoff atoms     4   11 from     0.49502E-01 to     0.49617E-01 ref=     4.0213    
 checkperc> Increasing con cutoff atoms     5   13 from     0.61485E-02 to     0.74359E-02 ref=     2.3986    
 checkperc> Increasing con cutoff atoms     5   14 from     0.41406E-02 to     0.41811E-02 ref=     2.4508    
 checkperc> Increasing con cutoff atoms    10   12 from     0.70082E-02 to     0.86952E-02 ref=     3.7630    
 checkperc> Increasing con cutoff atoms    11   12 from     0.11514E-01 to     0.12436E-01 ref=     4.4725    
 checkperc> Increasing con cutoff atoms    17   18 from     0.17152E-01 to     0.17906E-01 ref=     2.1370    
 checkperc> Increasing con cutoff atoms    78   81 from     0.15079E-01 to     0.15871E-01 ref=     2.1571    
 checkperc> Increasing con cutoff atoms    80   85 from     0.68535E-02 to     0.68993E-02 ref=     2.1573    
 checkperc> Increasing con cutoff atoms    81   86 from     0.10122     to     0.11945     ref=     2.7712    
 checkperc> Increasing con cutoff atoms     1    3 from     0.31829E-02 to     0.32847E-02 ref=     1.0117    
 checkperc> Increasing con cutoff atoms     1    8 from     0.12835E-01 to     0.26891E-01 ref=     2.7794    
 checkperc> Increasing con cutoff atoms     1   10 from     0.14800E-01 to     0.24381E-01 ref=     2.8500    
 checkperc> Increasing con cutoff atoms     1   11 from     0.29816E-01 to     0.11253     ref=     3.7585    
 checkperc> Increasing con cutoff atoms     2    3 from     0.37545E-02 to     0.43465E-02 ref=     1.6368    
 checkperc> Increasing con cutoff atoms     2    4 from     0.20228E-02 to     0.25033E-02 ref=     1.6386    
 checkperc> Increasing con cutoff atoms     2    8 from     0.57536E-01 to     0.67585E-01 ref=     3.0096    
 checkperc> Increasing con cutoff atoms     2   11 from     0.49062E-01 to     0.14926     ref=     3.3477    
 checkperc> Increasing con cutoff atoms     2   13 from     0.19296     to     0.19753     ref=     3.8898    
 checkperc> Increasing con cutoff atoms     2   16 from     0.20727     to     0.21681     ref=     5.6941    
 checkperc> Increasing con cutoff atoms     3    4 from     0.88139E-02 to     0.92142E-02 ref=     1.6453    
 checkperc> Increasing con cutoff atoms     3    5 from     0.14420E-01 to     0.16901E-01 ref=     2.0734    
 checkperc> Increasing con cutoff atoms     3    6 from     0.32099E-01 to     0.38304E-01 ref=     2.3681    
 checkperc> Increasing con cutoff atoms     3    7 from     0.64789E-02 to     0.12309E-01 ref=     3.3710    
 checkperc> Increasing con cutoff atoms     3    8 from     0.13785E-01 to     0.13970E-01 ref=     3.7259    
 checkperc> Increasing con cutoff atoms     3   11 from     0.30458E-01 to     0.11230     ref=     4.6787    
 checkperc> Increasing con cutoff atoms     4    5 from     0.24664E-02 to     0.35610E-02 ref=     2.0693    
 checkperc> Increasing con cutoff atoms     4    7 from     0.25815E-01 to     0.31226E-01 ref=     2.7611    
 checkperc> Increasing con cutoff atoms     4   10 from     0.46604E-01 to     0.88256E-01 ref=     3.2477    
 checkperc> Increasing con cutoff atoms     4   11 from     0.49617E-01 to     0.10386     ref=     4.0213    
 checkperc> Increasing con cutoff atoms     5   11 from     0.57310E-02 to     0.26656E-01 ref=     3.2684    
 checkperc> Increasing con cutoff atoms     5   12 from     0.21715E-02 to     0.23257E-02 ref=     1.5298    
 checkperc> Increasing con cutoff atoms     5   13 from     0.74359E-02 to     0.94266E-02 ref=     2.3986    
 checkperc> Increasing con cutoff atoms     6    8 from     0.42626E-02 to     0.53865E-02 ref=     3.0426    
 checkperc> Increasing con cutoff atoms     6    9 from     0.88195E-02 to     0.16779E-01 ref=     2.4366    
 checkperc> Increasing con cutoff atoms     6   10 from     0.24776E-01 to     0.33955E-01 ref=     2.6473    
 checkperc> Increasing con cutoff atoms     6   11 from     0.23187E-01 to     0.27944E-01 ref=     3.5278    
 checkperc> Increasing con cutoff atoms     6   12 from     0.44565E-02 to     0.45738E-02 ref=     2.1346    
 checkperc> Increasing con cutoff atoms     7    8 from     0.19697E-03 to     0.37052E-03 ref=     1.0922    
 checkperc> Increasing con cutoff atoms     7    9 from     0.29079E-03 to     0.62645E-03 ref=     1.0919    
 checkperc> Increasing con cutoff atoms     7   10 from     0.13635E-02 to     0.17810E-02 ref=     1.4220    
 checkperc> Increasing con cutoff atoms     7   11 from     0.26455E-02 to     0.86281E-02 ref=     1.9657    
 checkperc> Increasing con cutoff atoms     7   12 from     0.15905E-01 to     0.21495E-01 ref=     2.5166    
 checkperc> Increasing con cutoff atoms     8   11 from     0.33552E-01 to     0.12603     ref=     2.3223    
 checkperc> Increasing con cutoff atoms     8   12 from     0.32977E-01 to     0.52388E-01 ref=     2.7599    
 checkperc> Increasing con cutoff atoms     9   11 from     0.29025E-01 to     0.11788     ref=     2.3005    
 checkperc> Increasing con cutoff atoms    10   11 from     0.11205E-02 to     0.17596E-02 ref=    0.98142    
 checkperc> Increasing con cutoff atoms    10   12 from     0.86952E-02 to     0.13947E-01 ref=     3.7630    
 checkperc> Increasing con cutoff atoms    16   41 from     0.58239E-01 to     0.58432E-01 ref=     4.1962    
 checkperc> Increasing con cutoff atoms    17   41 from     0.14183     to     0.15135     ref=     4.4936    
 checkperc> Increasing con cutoff atoms    36   41 from     0.13576     to     0.14231     ref=     2.7161    
 checkperc> Increasing con cutoff atoms    38   42 from     0.23114E-01 to     0.23992E-01 ref=     2.4851    
 checkperc> Increasing con cutoff atoms    39   41 from     0.12768     to     0.13171     ref=     2.9063    
 checkperc> Increasing con cutoff atoms    42   43 from     0.36518E-03 to     0.40206E-03 ref=     1.0928    
 checkperc> Increasing con cutoff atoms    52   58 from     0.21226E-01 to     0.22605E-01 ref=     3.3835    
 checkperc> Increasing con cutoff atoms    54   65 from     0.15004     to     0.15106     ref=     5.8175    
 checkperc> Increasing con cutoff atoms    54   76 from     0.17741E-01 to     0.19775E-01 ref=     2.4585    
 checkperc> Increasing con cutoff atoms    55   58 from     0.79501E-01 to     0.80999E-01 ref=     2.4547    
 checkperc> Increasing con cutoff atoms    55   75 from     0.43705     to     0.46402     ref=     3.1448    
 checkperc> Increasing con cutoff atoms    55   78 from     0.36624     to     0.37893     ref=     4.0698    
 checkperc> Increasing con cutoff atoms    57   60 from     0.56852E-01 to     0.57421E-01 ref=     2.6813    
 checkperc> Increasing con cutoff atoms    58   59 from     0.13073E-01 to     0.13368E-01 ref=     2.1048    
 checkperc> Increasing con cutoff atoms    78   90 from     0.13400E-01 to     0.16692E-01 ref=     2.4169    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     11520.    
 decide> The unconnected minima in the chain and their distances are:
     7        7.36    12    13       22.30    10 
 

 tryconnect> Interpolation for minima 7_F and 12_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=   208
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     22 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     47 steps, energy/image=    -447.2070452     RMS=.2443580689     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      7    12 dist=   8.812     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.1091 Dev= 1.09% S= 7.45 time= 1.05
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=  26.56
 isnewts> transition state is the same as number       12 energy=     -452.0007251229
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1271 steps. Energy=    -453.0909003       time=      12.92
 Minus side of path:                    1220 steps. Energy=    -452.0101845       time=      12.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.0909003  1.0902         -452.0007251 0.94594E-02     -452.0101845   9.238   8.428   8.211  26.550
        Known (#9)                                              Known (#7)
 Alternative path found between members of the F set.

 tryconnect> Interpolation for minima 10_S 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=    74
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    145 fraction=    0.990000 images=     3 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    170 steps, energy/image=    -420.8568077     RMS=12.94681133     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima     10    13 dist=   27.41     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0580 Dev= 1.40% S= 23.36 time= 16.68
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=  27.16

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1210 steps. Energy=    -455.0505351       time=      12.06
 Minus side of path:                    1221 steps. Energy=    -453.8223068       time=      12.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.0505351  1.5183         -453.5321958 0.29011         -453.8223068  10.842   9.572   2.179 100.038
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 checkperc> Increasing con cutoff atoms     1    3 from     0.32847E-02 to     0.33779E-02 ref=     1.0117    
 checkperc> Increasing con cutoff atoms     1   11 from     0.11253     to     0.11484     ref=     3.7585    
 checkperc> Increasing con cutoff atoms     2    3 from     0.43465E-02 to     0.46265E-02 ref=     1.6368    
 checkperc> Increasing con cutoff atoms     2   11 from     0.14926     to     0.15095     ref=     3.3477    
 checkperc> Increasing con cutoff atoms     2   13 from     0.19753     to     0.20748     ref=     3.8898    
 checkperc> Increasing con cutoff atoms     2   16 from     0.21681     to     0.22796     ref=     5.6941    
 checkperc> Increasing con cutoff atoms     3   11 from     0.11230     to     0.11315     ref=     4.6787    
 checkperc> Increasing con cutoff atoms     4   11 from     0.10386     to     0.10931     ref=     4.0213    
 checkperc> Increasing con cutoff atoms     5    8 from     0.27828E-02 to     0.28204E-02 ref=     2.1690    
 checkperc> Increasing con cutoff atoms     5   12 from     0.23257E-02 to     0.24744E-02 ref=     1.5298    
 checkperc> Increasing con cutoff atoms     5   13 from     0.94266E-02 to     0.10029E-01 ref=     2.3986    
 checkperc> Increasing con cutoff atoms     6   11 from     0.27944E-01 to     0.31069E-01 ref=     3.5278    
 checkperc> Increasing con cutoff atoms     6   12 from     0.45738E-02 to     0.46408E-02 ref=     2.1346    
 checkperc> Increasing con cutoff atoms     7    8 from     0.37052E-03 to     0.38041E-03 ref=     1.0922    
 checkperc> Increasing con cutoff atoms     7    9 from     0.62645E-03 to     0.64602E-03 ref=     1.0919    
 checkperc> Increasing con cutoff atoms     7   11 from     0.86281E-02 to     0.90302E-02 ref=     1.9657    
 checkperc> Increasing con cutoff atoms     7   12 from     0.21495E-01 to     0.21844E-01 ref=     2.5166    
 checkperc> Increasing con cutoff atoms     8   11 from     0.12603     to     0.12790     ref=     2.3223    
 checkperc> Increasing con cutoff atoms     9   11 from     0.11788     to     0.11843     ref=     2.3005    
 checkperc> Increasing con cutoff atoms    10   12 from     0.13947E-01 to     0.14863E-01 ref=     3.7630    
 checkperc> Increasing con cutoff atoms    16   41 from     0.58432E-01 to     0.60653E-01 ref=     4.1962    
 checkperc> Increasing con cutoff atoms    36   41 from     0.14231     to     0.14356     ref=     2.7161    
 checkperc> Increasing con cutoff atoms    38   42 from     0.23992E-01 to     0.24132E-01 ref=     2.4851    
 checkperc> Increasing con cutoff atoms    42   43 from     0.40206E-03 to     0.40843E-03 ref=     1.0928    
 checkperc> Increasing con cutoff atoms    52   58 from     0.22605E-01 to     0.22947E-01 ref=     3.3835    
 checkperc> Increasing con cutoff atoms    54   65 from     0.15106     to     0.15109     ref=     5.8175    
 checkperc> Increasing con cutoff atoms    54   76 from     0.19775E-01 to     0.20565E-01 ref=     2.4585    
 checkperc> Increasing con cutoff atoms    54   78 from     0.20164E-01 to     0.20685E-01 ref=     3.8595    
 checkperc> Increasing con cutoff atoms    55   58 from     0.80999E-01 to     0.81668E-01 ref=     2.4547    
 checkperc> Increasing con cutoff atoms    55   75 from     0.46402     to     0.47089     ref=     3.1448    
 checkperc> Increasing con cutoff atoms    55   78 from     0.37893     to     0.38342     ref=     4.0698    
 checkperc> Increasing con cutoff atoms    57   60 from     0.57421E-01 to     0.57472E-01 ref=     2.6813    
 checkperc> Increasing con cutoff atoms    58   59 from     0.13368E-01 to     0.13493E-01 ref=     2.1048    
 checkperc> Increasing con cutoff atoms     1    4 from     0.26074E-03 to     0.38835E-03 ref=     1.0091    
 checkperc> Increasing con cutoff atoms     1   11 from     0.11484     to     0.12276     ref=     3.7585    
 checkperc> Increasing con cutoff atoms     2    3 from     0.46265E-02 to     0.46618E-02 ref=     1.6368    
 checkperc> Increasing con cutoff atoms     2   11 from     0.15095     to     0.15565     ref=     3.3477    
 checkperc> Increasing con cutoff atoms     2   13 from     0.20748     to     0.21479     ref=     3.8898    
 checkperc> Increasing con cutoff atoms     3   11 from     0.11315     to     0.11474     ref=     4.6787    
 checkperc> Increasing con cutoff atoms     4   11 from     0.10931     to     0.13350     ref=     4.0213    
 checkperc> Increasing con cutoff atoms     4   12 from     0.21605E-01 to     0.22657E-01 ref=     2.6908    
 checkperc> Increasing con cutoff atoms     5    8 from     0.28204E-02 to     0.30315E-02 ref=     2.1690    
 checkperc> Increasing con cutoff atoms     5    9 from     0.23512E-02 to     0.25895E-02 ref=     2.1602    
 checkperc> Increasing con cutoff atoms     5   10 from     0.54905E-02 to     0.66737E-02 ref=     2.4151    
 checkperc> Increasing con cutoff atoms     5   12 from     0.24744E-02 to     0.27567E-02 ref=     1.5298    
 checkperc> Increasing con cutoff atoms     5   14 from     0.41811E-02 to     0.54316E-02 ref=     2.4508    
 checkperc> Increasing con cutoff atoms     6   11 from     0.31069E-01 to     0.53791E-01 ref=     3.5278    
 checkperc> Increasing con cutoff atoms     6   13 from     0.23227E-01 to     0.25918E-01 ref=     3.2188    
 checkperc> Increasing con cutoff atoms     7    9 from     0.64602E-03 to     0.68233E-03 ref=     1.0919    
 checkperc> Increasing con cutoff atoms     7   11 from     0.90302E-02 to     0.12131E-01 ref=     1.9657    
 checkperc> Increasing con cutoff atoms     8   10 from     0.27517E-02 to     0.29883E-02 ref=     2.0613    
 checkperc> Increasing con cutoff atoms     8   11 from     0.12790     to     0.14073     ref=     2.3223    
 checkperc> Increasing con cutoff atoms     9   10 from     0.11394E-02 to     0.17415E-02 ref=     2.0600    
 checkperc> Increasing con cutoff atoms     9   11 from     0.11843     to     0.11955     ref=     2.3005    
 checkperc> Increasing con cutoff atoms    10   12 from     0.14863E-01 to     0.16558E-01 ref=     3.7630    
 checkperc> Increasing con cutoff atoms    10   13 from     0.16566     to     0.17758     ref=     4.3757    
 checkperc> Increasing con cutoff atoms    15   16 from     0.10603E-01 to     0.11118E-01 ref=     2.1250    
 checkperc> Increasing con cutoff atoms    17   41 from     0.15135     to     0.16643     ref=     4.4936    
 checkperc> Increasing con cutoff atoms    36   41 from     0.14356     to     0.14702     ref=     2.7161    
 checkperc> Increasing con cutoff atoms    39   41 from     0.13171     to     0.13814     ref=     2.9063    
 checkperc> Increasing con cutoff atoms    42   43 from     0.40843E-03 to     0.41650E-03 ref=     1.0928    
 checkperc> Increasing con cutoff atoms    54   78 from     0.20685E-01 to     0.21535E-01 ref=     3.8595    
 checkperc> Increasing con cutoff atoms   144  146 from     0.29540E-02 to     0.30444E-02 ref=     1.3785    
 checkperc> Increasing con cutoff atoms   147  148 from     0.26519E-02 to     0.26868E-02 ref=     1.0789    
 checkperc> Increasing con cutoff atoms   153  154 from     0.32322E-02 to     0.32645E-02 ref=     1.0781    
 checkperc> Increasing con cutoff atoms   206  214 from     0.66955E-01 to     0.77821E-01 ref=     2.7446    
 checkperc> Increasing con cutoff atoms   211  213 from     0.63534E-01 to     0.66615E-01 ref=     2.4241    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 15 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      3 missing connections, weight=     3789.8    
 decide> The unconnected minima in the chain and their distances are:
     7        7.36    12    13        7.46    14    15       13.69    10 
 

 tryconnect> Interpolation for minima 7_F and 12_U 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=   208
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     20 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     45 steps, energy/image=    -447.2047932     RMS=.2302416443     images=  15
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      7    12 dist=   9.571     Attempts, images and iterations=     1    22   770
 lbfgs> Final DNEB force constant      1.059966752    
 Double-ended search iterations= 770 RMS= 0.0142 Dev= 4.75% S= 8.91 time= 125.81
 Following    2 images are candidates for TS:    4   13  
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=  40.95
 isnewts> transition state is the same as number       12 energy=     -452.0007251237
 tryconnect> Will not repeat search for TS      1 same as TS     12

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1240 steps. Energy=    -453.0909003       time=      12.50
 Minus side of path:                    1252 steps. Energy=    -452.6126030       time=      12.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.0909003 0.80225         -452.2886535 0.32395         -452.6126030  10.221   9.938   2.565  84.983
        Known (#9)                                              Known (#12)
 Unconnected minimum 12 found its way to F set.

 tryconnect> Interpolation for minima 13_F and 14_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=   204
 intlbfgs> Freezing    203 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=    -450.4422453     RMS=.7198363854E-01 images=   3
 intlbfgs> First  minimum number     13
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima     13    14 dist=   8.177     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0278 Dev= 0.12% S= 7.47 time= 1.05
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=  17.15

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1195 steps. Energy=    -455.4697071       time=      11.85
 Minus side of path:                    1137 steps. Energy=    -455.0505351       time=      11.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.4697071 0.45067         -455.0190384 0.31497E-01     -455.0505351   7.486   7.460   4.675  46.634
        Known (#13)                                             Known (#14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> Interpolation for minima 10_S and 15_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=   163
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     56 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     81 steps, energy/image=    -446.9297152     RMS=.8290404486     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima     10    15 dist=   18.86     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.0451 Dev= 0.76% S= 13.80 time= 6.52
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=  26.42

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1265 steps. Energy=    -453.3216371       time=      12.82
 Minus side of path:                    1215 steps. Energy=    -453.2992175       time=      12.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.3216371 0.21873         -453.1029093 0.19631         -453.2992175   6.773   6.532   3.147  69.268
        *NEW* (Placed in 16)                                    Known (#10)
 checkperc> Increasing con cutoff atoms     1    2 from     0.35161E-03 to     0.59616E-03 ref=     1.0093    
 checkperc> Increasing con cutoff atoms     2    4 from     0.25033E-02 to     0.26499E-02 ref=     1.6386    
 checkperc> Increasing con cutoff atoms     2   13 from     0.21479     to     0.24489     ref=     3.8898    
 checkperc> Increasing con cutoff atoms     2   16 from     0.22796     to     0.24914     ref=     5.6941    
 checkperc> Increasing con cutoff atoms     3    4 from     0.92142E-02 to     0.10083E-01 ref=     1.6453    
 checkperc> Increasing con cutoff atoms     3    9 from     0.11935E-01 to     0.14165E-01 ref=     4.1967    
 checkperc> Increasing con cutoff atoms     4    5 from     0.35610E-02 to     0.38715E-02 ref=     2.0693    
 checkperc> Increasing con cutoff atoms     4    9 from     0.21584E-01 to     0.22592E-01 ref=     3.7548    
 checkperc> Increasing con cutoff atoms     5   12 from     0.27567E-02 to     0.27726E-02 ref=     1.5298    
 checkperc> Increasing con cutoff atoms     6   13 from     0.25918E-01 to     0.39706E-01 ref=     3.2188    
 checkperc> Increasing con cutoff atoms     6   15 from     0.89556E-01 to     0.10183     ref=     2.2502    
 checkperc> Increasing con cutoff atoms     7   10 from     0.17810E-02 to     0.20594E-02 ref=     1.4220    
 checkperc> Increasing con cutoff atoms     8    9 from     0.15499E-02 to     0.19794E-02 ref=     1.7760    
 checkperc> Increasing con cutoff atoms     8   10 from     0.29883E-02 to     0.38460E-02 ref=     2.0613    
 checkperc> Increasing con cutoff atoms     9   12 from     0.18896E-01 to     0.29467E-01 ref=     2.7425    
 checkperc> Increasing con cutoff atoms    10   13 from     0.17758     to     0.18597     ref=     4.3757    
 checkperc> Increasing con cutoff atoms    11   12 from     0.12436E-01 to     0.15809E-01 ref=     4.4725    
 checkperc> Increasing con cutoff atoms    14   15 from     0.37370E-02 to     0.40015E-02 ref=     1.0148    
 checkperc> Increasing con cutoff atoms    16   41 from     0.60653E-01 to     0.62863E-01 ref=     4.1962    
 checkperc> Increasing con cutoff atoms    52   58 from     0.22947E-01 to     0.23441E-01 ref=     3.3835    
 checkperc> Increasing con cutoff atoms    52   59 from     0.16670     to     0.16674     ref=     3.0030    
 checkperc> Increasing con cutoff atoms    54   65 from     0.15109     to     0.15124     ref=     5.8175    
 checkperc> Increasing con cutoff atoms    55   58 from     0.81668E-01 to     0.81897E-01 ref=     2.4547    
 checkperc> Increasing con cutoff atoms    57   60 from     0.57472E-01 to     0.57571E-01 ref=     2.6813    
 checkperc> Increasing con cutoff atoms    58   59 from     0.13493E-01 to     0.13502E-01 ref=     2.1048    
 checkperc> Increasing con cutoff atoms    78   83 from     0.38975E-01 to     0.39054E-01 ref=     2.5830    
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 16 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     4550.0    
 decide> The unconnected minima in the chain and their distances are:
    15       16.55    16 
 

 tryconnect> Interpolation for minima 15_F and 16_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=   140
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     79 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    104 steps, energy/image=    -437.5441534     RMS=2.072346191     images=   3
 intlbfgs> First  minimum number     15
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima     15    16 dist=   21.30     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 210 RMS= 0.0332 Dev= 0.61% S= 16.90 time= 9.38
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  27.19

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1226 steps. Energy=    -453.3216371       time=      12.29
 Minus side of path:                    1248 steps. Energy=    -453.8223068       time=      12.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.3216371 0.11544         -453.2062012 0.61611         -453.8223068  18.949  16.556   2.639  82.597
        Known (#16)                                             Known (#15)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -448.6323444 0.47090        -448.1614398  1.3143        -449.4757723  55.625  53.089   3.878  56.209
   7     -449.4757723 0.15403        -449.3217415  2.5735        -451.8952719  24.562  23.121   6.298  34.616
  11     -451.8952719 0.54270        -451.3525729  1.9466        -453.2992175  31.312  28.629   2.916  74.760
  19     -453.2992175 0.19631        -453.1029093 0.21873        -453.3216371   6.773   6.532   3.147  69.268
  20     -453.3216371 0.11544        -453.2062012 0.61611        -453.8223068  18.949  16.556   2.639  82.597
  16     -453.8223068 0.29011        -453.5321958  1.5183        -455.0505351  10.842   9.572   2.179 100.038
  18     -455.0505351 0.31497E-01    -455.0190384 0.45067        -455.4697071   7.486   7.460   4.675  46.634
  14     -455.4697071  3.7130        -451.7566999 0.85590        -452.6126030  35.372  32.013   2.517  86.597
  17     -452.6126030 0.32395        -452.2886535 0.80225        -453.0909003  10.221   9.938   2.565  84.983
  12     -453.0909003  1.0902        -452.0007251 0.94594E-02    -452.0101845   9.238   8.428   8.211  26.550
   9     -452.0101845 0.70024        -451.3099461 0.12466        -451.4346072  17.109  16.859   7.873  27.689
   5     -451.4346072  1.3550        -450.0796409 0.47469        -450.5543324  55.036  52.267   4.030  54.100
   2     -450.5543324  2.2010        -448.3533023  3.3664        -451.7197079   6.579   5.822  42.839   5.089

 Number of TS in the path       =     13
 Number of cycles               =     15

 Elapsed time=                              3005.08
 OPTIM> # of energy calls=                         38 time=           0.28 %=  0.0
 OPTIM> # of energy+gradient calls=            215803 time=        1596.08 %= 53.1
 OPTIM> # of energy+gradient+Hessian calls=      2637 time=         730.96 %= 24.3
