
 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 22:16:06
  [-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=    -532.6546391     RMS force=    0.9672851490E-06
 OPTIM> Final energy  =    -529.1771455     RMS force=    0.8870795250E-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      53.38169039    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     3648.4    
 decide> The unconnected minima in the chain and their distances are:
     2       15.34     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=    70
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    106 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    131 steps, energy/image=    -517.1828027     RMS=1.195033291     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   18.96     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2400 Dev= 1.81% S= 19.58 time= 3.13
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   8.18

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     612 steps. Energy=    -531.5743018       time=       1.52
 Minus side of path:                     615 steps. Energy=    -532.6546391       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5743018  1.3086         -530.2657190  2.3889         -532.6546391  11.390  10.302   9.882  10.827
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2357.0    
 decide> The unconnected minima in the chain and their distances are:
     2       13.23     3 
 

 tryconnect> Interpolation for minima 2_F and 3_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=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    106 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    131 steps, energy/image=    -518.4744687     RMS=1.096153909     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   17.35     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4483 Dev= 1.83% S= 18.63 time= 1.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        127
 DNEB run yielded 1 true transition state(s) time=  13.23

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     634 steps. Energy=    -531.4065329       time=       1.75
 Minus side of path:                     576 steps. Energy=    -531.2272183       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4065329 0.26916         -531.1373769 0.89841E-01     -531.2272183   5.346   4.380   4.402  24.306
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    13   28 from     0.11412     to     0.13071     ref=     4.6482    
 checkperc> Increasing con cutoff atoms    16   17 from     0.13111E-01 to     0.13854E-01 ref=     2.1452    
 checkperc> Increasing con cutoff atoms    94   96 from     0.14061E-02 to     0.14089E-02 ref=     1.4090    
 checkperc> Increasing con cutoff atoms    96   98 from     0.14776E-02 to     0.15685E-02 ref=     1.4123    
 checkperc> Increasing con cutoff atoms     1    8 from     0.12374E-01 to     0.12909E-01 ref=     2.4907    
 checkperc> Increasing con cutoff atoms     5    9 from     0.97192E-02 to     0.13446E-01 ref=     2.3957    
 checkperc> Increasing con cutoff atoms     5   10 from     0.76105E-02 to     0.96807E-02 ref=     2.4430    
 checkperc> Increasing con cutoff atoms     5   11 from     0.19782E-01 to     0.20060E-01 ref=     2.5503    
 checkperc> Increasing con cutoff atoms    10   14 from     0.18159E-01 to     0.18642E-01 ref=     2.4456    
 checkperc> Increasing con cutoff atoms    12   24 from     0.19306E-01 to     0.19933E-01 ref=     2.4623    
 checkperc> Increasing con cutoff atoms    13   25 from     0.12202     to     0.12591     ref=     2.2198    
 checkperc> Increasing con cutoff atoms    13   36 from     0.14839     to     0.15274     ref=     4.9106    
 checkperc> Increasing con cutoff atoms    14   17 from     0.44127E-02 to     0.44316E-02 ref=     1.5291    
 checkperc> Increasing con cutoff atoms    14   18 from     0.18173E-01 to     0.19937E-01 ref=     2.4136    
 checkperc> Increasing con cutoff atoms    16   17 from     0.13854E-01 to     0.16010E-01 ref=     2.1452    
 checkperc> Increasing con cutoff atoms    18   19 from     0.62618E-02 to     0.65149E-02 ref=     2.2043    
 checkperc> Increasing con cutoff atoms    94   96 from     0.14089E-02 to     0.14136E-02 ref=     1.4090    
 checkperc> Increasing con cutoff atoms    96   98 from     0.15685E-02 to     0.17103E-02 ref=     1.4123    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     4713.9    
 decide> The unconnected minima in the chain and their distances are:
     2       13.23     3 
 

 tryconnect> Interpolation for minima 2_F and 3_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=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    110 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    135 steps, energy/image=    -522.3767161     RMS=1.116537405     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   22.86     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 805 RMS= 0.2855 Dev= 5.71% S= 22.58 time= 38.22
 Following    2 images are candidates for TS:    7   12  
 Converged to TS (number of iterations):         89
 Converged to TS (number of iterations):         59
 DNEB run yielded 2 true transition state(s) time=  14.57

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     553 steps. Energy=    -532.8647004       time=       1.31
 Minus side of path:                     623 steps. Energy=    -532.6234929       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8647004 0.51608         -532.3486206 0.27487         -532.6234929   6.791   5.911  14.446   7.407
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     734 steps. Energy=    -531.4254363       time=       1.85
 Minus side of path:                     776 steps. Energy=    -531.9639675       time=       1.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4254363  4.0584         -527.3670511  4.5969         -531.9639675  23.522  16.241   6.799  15.737
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms     8   10 from     0.22459E-02 to     0.23766E-02 ref=     1.3380    
 checkperc> Increasing con cutoff atoms    10   14 from     0.18642E-01 to     0.20553E-01 ref=     2.4456    
 checkperc> Increasing con cutoff atoms    10   17 from     0.25887E-01 to     0.26193E-01 ref=     3.8360    
 checkperc> Increasing con cutoff atoms    13   36 from     0.15274     to     0.16200     ref=     4.9106    
 checkperc> Increasing con cutoff atoms    14   17 from     0.44316E-02 to     0.53490E-02 ref=     1.5291    
 checkperc> Increasing con cutoff atoms    14   18 from     0.19937E-01 to     0.22629E-01 ref=     2.4136    
 checkperc> Increasing con cutoff atoms    15   22 from     0.10655E-01 to     0.12427E-01 ref=     3.4898    
 checkperc> Increasing con cutoff atoms    16   17 from     0.16010E-01 to     0.19086E-01 ref=     2.1452    
 checkperc> Increasing con cutoff atoms    18   19 from     0.65149E-02 to     0.70663E-02 ref=     2.2043    
 checkperc> Increasing con cutoff atoms    18   21 from     0.59944E-02 to     0.61931E-02 ref=     3.1161    
 checkperc> Increasing con cutoff atoms    55   58 from     0.15305E-01 to     0.17976E-01 ref=     2.0986    
 checkperc> Increasing con cutoff atoms    12   24 from     0.19933E-01 to     0.20701E-01 ref=     2.4623    
 checkperc> Increasing con cutoff atoms    12   25 from     0.47518E-01 to     0.48893E-01 ref=     2.5607    
 checkperc> Increasing con cutoff atoms    13   28 from     0.13071     to     0.14374     ref=     4.6482    
 checkperc> Increasing con cutoff atoms    36   40 from     0.15666E-01 to     0.18407E-01 ref=     2.4948    
 checkperc> Increasing con cutoff atoms    37   40 from     0.34231E-01 to     0.44868E-01 ref=     2.8302    
 checkperc> Increasing con cutoff atoms    38   41 from     0.18263E-01 to     0.22083E-01 ref=     2.1032    
 checkperc> Increasing con cutoff atoms    99  102 from     0.21469E-01 to     0.21838E-01 ref=     2.6387    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     2317.1    
 decide> The unconnected minima in the chain and their distances are:
     2        8.86     6     7       11.65     3 
 

 tryconnect> Interpolation for minima 2_F and 6_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    87
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     68 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     93 steps, energy/image=    -522.7812061     RMS=1.565645391     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   10.81     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.2491 Dev= 0.14% S= 10.00 time= 0.65
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.81

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     580 steps. Energy=    -529.1771455       time=       1.39
 Minus side of path:                     612 steps. Energy=    -529.5142732       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.1771455 0.35733E-01     -529.1414128 0.37286         -529.5142732   5.132   4.850   9.674  11.061
        Known (#2)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> Interpolation for minima 3_S and 7_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    95
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   101
 intlbfgs> switch on true potential at step    401 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    426 steps, energy/image=    -518.3052684     RMS=.8377204858     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   17.45     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2186 Dev= 0.58% S= 18.12 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.56

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     697 steps. Energy=    -532.4423608       time=       1.72
 Minus side of path:                     711 steps. Energy=    -533.3145975       time=       1.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4423608  4.7959         -527.6464155  5.6682         -533.3145975  21.002  11.152  13.540   7.902
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms     5    9 from     0.13446E-01 to     0.13866E-01 ref=     2.3957    
 checkperc> Increasing con cutoff atoms     5   10 from     0.96807E-02 to     0.10288E-01 ref=     2.4430    
 checkperc> Increasing con cutoff atoms     8   10 from     0.23766E-02 to     0.27049E-02 ref=     1.3380    
 checkperc> Increasing con cutoff atoms    10   14 from     0.20553E-01 to     0.22272E-01 ref=     2.4456    
 checkperc> Increasing con cutoff atoms    10   17 from     0.26193E-01 to     0.27363E-01 ref=     3.8360    
 checkperc> Increasing con cutoff atoms    13   24 from     0.65105E-01 to     0.70227E-01 ref=     2.5366    
 checkperc> Increasing con cutoff atoms    13   25 from     0.12591     to     0.13551     ref=     2.2198    
 checkperc> Increasing con cutoff atoms    13   26 from     0.56408E-01 to     0.58748E-01 ref=     3.9930    
 checkperc> Increasing con cutoff atoms    13   36 from     0.16200     to     0.16217     ref=     4.9106    
 checkperc> Increasing con cutoff atoms     1    8 from     0.12909E-01 to     0.13002E-01 ref=     2.4907    
 checkperc> Increasing con cutoff atoms     5    9 from     0.13866E-01 to     0.13941E-01 ref=     2.3957    
 checkperc> Increasing con cutoff atoms     5   10 from     0.10288E-01 to     0.10544E-01 ref=     2.4430    
 checkperc> Increasing con cutoff atoms     5   11 from     0.20060E-01 to     0.20669E-01 ref=     2.5503    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      5 missing connections, weight=     2277.2    
 decide> The unconnected minima in the chain and their distances are:
    10        7.62     6     7        7.96    11    12        6.30     5     5        7.58     8     8        8.60     3 
 

 tryconnect> Interpolation for minima 6_U and 10_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    95
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -524.9600297     RMS=.4966735734     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      6    10 dist=   8.450     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2296 Dev= 1.16% S= 8.12 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.66

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     592 steps. Energy=    -532.8647004       time=       1.42
 Minus side of path:                     555 steps. Energy=    -530.3647040       time=       1.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8647004  2.7714         -530.0932534 0.27145         -530.3647040   8.772   8.161   2.382  44.927
        Known (#6)                                              *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms    45   48 from     0.35764E-02 to     0.46742E-02 ref=     1.5320    
 checkperc> Increasing con cutoff atoms    45   49 from     0.13433E-01 to     0.14667E-01 ref=     2.4215    
 checkperc> Increasing con cutoff atoms    72   76 from     0.36661E-01 to     0.37327E-01 ref=     2.4629    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 7_U and 11_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=    91
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -526.9534521     RMS=.2688084431     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      7    11 dist=   11.87     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.0865 Dev= 1.29% S= 8.02 time= 0.65
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.03

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     649 steps. Energy=    -532.6234929       time=       1.61
 Minus side of path:                     558 steps. Energy=    -532.4423608       time=       1.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6234929 0.30087         -532.3226267 0.11973         -532.4423608   8.289   7.957   5.672  18.866
        Known (#7)                                              Known (#11)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_U 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=   102
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     92 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    117 steps, energy/image=    -520.6272965     RMS=.9123897034     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      5    12 dist=   9.756     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.8776 Dev= 2.02% S= 8.76 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.79

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     729 steps. Energy=    -532.5775687       time=       1.85
 Minus side of path:                     614 steps. Energy=    -533.0670820       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5775687  4.7050         -527.8725863  5.1945         -533.0670820  11.741   6.075  10.359  10.329
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 checkperc> Increasing con cutoff atoms     2    4 from     0.26815E-02 to     0.28288E-02 ref=     1.6377    
 checkperc> Increasing con cutoff atoms     2    4 from     0.28288E-02 to     0.28332E-02 ref=     1.6377    
 checkperc> Increasing con cutoff atoms    16   17 from     0.19086E-01 to     0.19644E-01 ref=     2.1452    
 checkperc> Increasing con cutoff atoms    18   19 from     0.70663E-02 to     0.71357E-02 ref=     2.2043    
 checkperc> Increasing con cutoff atoms    18   21 from     0.61931E-02 to     0.62745E-02 ref=     3.1161    
 checkperc> Increasing con cutoff atoms    47   48 from     0.16418E-01 to     0.16705E-01 ref=     2.1470    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_U 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=    89
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     53 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     78 steps, energy/image=    -485.1831215     RMS=18.33184964     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   14.54     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 140 RMS= 0.2531 Dev= 2.18% S= 8.52 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        153
 DNEB run yielded 1 true transition state(s) time=  15.81

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     783 steps. Energy=    -533.5516165       time=       2.00
 Minus side of path:                     564 steps. Energy=    -531.8903757       time=       1.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5516165  2.5053         -531.0463079 0.84407         -531.8903757  19.912  16.814   3.282  32.607
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 checkperc> Increasing con cutoff atoms     2    4 from     0.28332E-02 to     0.28893E-02 ref=     1.6377    
 checkperc> Increasing con cutoff atoms    13   26 from     0.58748E-01 to     0.62906E-01 ref=     3.9930    
 checkperc> Increasing con cutoff atoms     8   11 from     0.68253E-02 to     0.77753E-02 ref=     2.0215    
 checkperc> Increasing con cutoff atoms    63   65 from     0.16564E-01 to     0.17261E-01 ref=     2.1474    
 checkperc> Increasing con cutoff atoms    77   78 from     0.12506E-01 to     0.13879E-01 ref=     1.7557    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_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=    89
 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=    -523.8446138     RMS=2.472170816     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   15.34     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 0.1050 Dev= 0.63% S= 8.77 time= 1.15
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   3.95

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     659 steps. Energy=    -531.9480222       time=       1.61
 Minus side of path:                     575 steps. Energy=    -531.4254363       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9480222 0.86022         -531.0877987 0.33764         -531.4254363  10.680  10.347   5.886  18.177
        *NEW* (Placed in 18)                                    Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 18 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      4 missing connections, weight=     449.53    
 decide> The unconnected minima in the chain and their distances are:
    10        3.16    13    12        5.70    14    15        5.71     8    18        3.55     3 
 

 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=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -512.0052874     RMS=16.48858411     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima     10    13 dist=   11.68     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 0.5394 Dev= 1.84% S= 3.78 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.21

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     562 steps. Energy=    -530.3647040       time=       1.35
 Minus side of path:                     593 steps. Energy=    -529.5142732       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.3647040  8.7828         -521.5819034  7.9324         -529.5142732   3.806   3.162  32.844   3.258
        Known (#13)                                             Known (#10)
 Unconnected minimum 13 found its way to F set.

 tryconnect> Interpolation for minima 12_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=    98
 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=    -514.1628697     RMS=16.89971164     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima     12    14 dist=   13.24     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 105 RMS= 0.9743 Dev= 2.21% S= 6.30 time= 0.65
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.98

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     613 steps. Energy=    -532.7976427       time=       1.49
 Minus side of path:                     554 steps. Energy=    -532.5775687       time=       1.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7976427 0.35434         -532.4433055 0.13426         -532.5775687   4.010   3.582   8.146  13.135
        *NEW* (Placed in 19)                                    Known (#14)
 checkperc> Increasing con cutoff atoms    10   14 from     0.22272E-01 to     0.23052E-01 ref=     2.4456    
 checkperc> Increasing con cutoff atoms    10   17 from     0.27363E-01 to     0.28424E-01 ref=     3.8360    
 checkperc> Increasing con cutoff atoms    12   24 from     0.20701E-01 to     0.20950E-01 ref=     2.4623    
 checkperc> Increasing con cutoff atoms    12   26 from     0.13375E-01 to     0.13716E-01 ref=     3.8712    
 checkperc> Increasing con cutoff atoms    13   24 from     0.70227E-01 to     0.72249E-01 ref=     2.5366    
 checkperc> Increasing con cutoff atoms    13   25 from     0.13551     to     0.13720     ref=     2.2198    
 checkperc> Increasing con cutoff atoms    13   36 from     0.16217     to     0.16235     ref=     4.9106    
 checkperc> Increasing con cutoff atoms    15   22 from     0.12427E-01 to     0.12533E-01 ref=     3.4898    
 checkperc> Increasing con cutoff atoms    17   18 from     0.19324E-02 to     0.19756E-02 ref=     1.2257    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 8_U and 15_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=   102
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     82 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    107 steps, energy/image=    -523.8239563     RMS=1.367380819     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      8    15 dist=   10.14     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 105 RMS= 0.3157 Dev= 2.12% S= 8.25 time= 0.65
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.21

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     552 steps. Energy=    -530.8426994       time=       1.32
 Minus side of path:                     657 steps. Energy=    -533.4937306       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8426994 0.40562E-01     -530.8021371  2.6916         -533.4937306  11.485  10.897   7.103  15.064
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 checkperc> Increasing con cutoff atoms    10   14 from     0.23052E-01 to     0.23432E-01 ref=     2.4456    
 checkperc> Increasing con cutoff atoms    10   17 from     0.28424E-01 to     0.28683E-01 ref=     3.8360    
 checkperc> Increasing con cutoff atoms    12   24 from     0.20950E-01 to     0.21022E-01 ref=     2.4623    
 checkperc> Increasing con cutoff atoms    12   26 from     0.13716E-01 to     0.14328E-01 ref=     3.8712    
 checkperc> Increasing con cutoff atoms    13   24 from     0.72249E-01 to     0.72973E-01 ref=     2.5366    
 checkperc> Increasing con cutoff atoms    13   25 from     0.13720     to     0.13826     ref=     2.2198    
 checkperc> Increasing con cutoff atoms    13   26 from     0.62906E-01 to     0.64312E-01 ref=     3.9930    
 checkperc> Increasing con cutoff atoms    14   17 from     0.53490E-02 to     0.54652E-02 ref=     1.5291    
 checkperc> Increasing con cutoff atoms    15   22 from     0.12533E-01 to     0.12945E-01 ref=     3.4898    
 checkperc> Increasing con cutoff atoms    17   18 from     0.19756E-02 to     0.20477E-02 ref=     1.2257    
 checkperc> Increasing con cutoff atoms    91   98 from     0.54437E-01 to     0.60383E-01 ref=     4.7863    
 checkperc> Increasing con cutoff atoms    91   99 from     0.63604E-01 to     0.71461E-01 ref=     6.1213    
 checkperc> Increasing con cutoff atoms    95   99 from     0.11267E-01 to     0.11688E-01 ref=     4.5640    
 checkperc> Increasing con cutoff atoms    99  102 from     0.21838E-01 to     0.22709E-01 ref=     2.6387    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_S and 18_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     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -526.2238740     RMS=.1713711824     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima      3    18 dist=   6.936     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.0542 Dev= 0.53% S= 3.56 time= 0.29
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.72

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     598 steps. Energy=    -531.9480222       time=       1.44
 Minus side of path:                     513 steps. Energy=    -531.5743018       time=       1.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9480222 0.37436         -531.5736645 0.63724E-03     -531.5743018   3.570   3.545   6.997  15.292
        Known (#18)                                             Known (#3)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 21 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     451.09    
 decide> The unconnected minima in the chain and their distances are:
    12        5.54    19    14        6.54     8 
 

 tryconnect> Interpolation for minima 12_F and 19_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     25 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -518.6052398     RMS=10.32418935     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima     12    19 dist=   13.22     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 105 RMS= 0.6489 Dev= 1.50% S= 6.10 time= 0.65
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.24

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     572 steps. Energy=    -532.6738234       time=       1.37
 Minus side of path:                     615 steps. Energy=    -532.7976427       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6738234 0.20906E-01     -532.6529179 0.14472         -532.7976427   3.252   2.905  12.471   8.580
        *NEW* (Placed in 22)                                    Known (#19)
 checkperc> Increasing con cutoff atoms     1    8 from     0.13002E-01 to     0.13480E-01 ref=     2.4907    
 checkperc> Increasing con cutoff atoms     5    9 from     0.13941E-01 to     0.14291E-01 ref=     2.3957    
 checkperc> Increasing con cutoff atoms     5   10 from     0.10544E-01 to     0.11399E-01 ref=     2.4430    
 checkperc> Increasing con cutoff atoms     5   11 from     0.20669E-01 to     0.22386E-01 ref=     2.5503    
 checkperc> Increasing con cutoff atoms     8   10 from     0.27049E-02 to     0.28993E-02 ref=     1.3380    
 checkperc> Increasing con cutoff atoms    10   14 from     0.23432E-01 to     0.24754E-01 ref=     2.4456    
 checkperc> Increasing con cutoff atoms    12   24 from     0.21022E-01 to     0.21130E-01 ref=     2.4623    
 checkperc> Increasing con cutoff atoms    13   24 from     0.72973E-01 to     0.75516E-01 ref=     2.5366    
 checkperc> Increasing con cutoff atoms    13   25 from     0.13826     to     0.14487     ref=     2.2198    
 checkperc> Increasing con cutoff atoms    13   36 from     0.16235     to     0.16526     ref=     4.9106    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 8_S 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=   102
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     64 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     89 steps, energy/image=    -521.7040154     RMS=.8222002613     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      8    14 dist=   9.539     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.4350 Dev= 3.18% S= 7.53 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   7.76

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     739 steps. Energy=    -532.5775687       time=       1.89
 Minus side of path:                     690 steps. Energy=    -531.5177637       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5775687  1.4212         -531.1563847 0.36138         -531.5177637  13.717   6.899   6.948  15.401
        Known (#14)                                             *NEW* (Placed in 23)
 checkperc> Increasing con cutoff atoms    94   96 from     0.14136E-02 to     0.14252E-02 ref=     1.4090    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 23 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     461.04    
 decide> The unconnected minima in the chain and their distances are:
    12        4.41    22    15        5.71     8 
 

 tryconnect> Interpolation for minima 12_F and 22_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     36 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     61 steps, energy/image=    -524.7453464     RMS=1.188849131     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     22
 intlbfgs> DNEB for minima     12    22 dist=   12.52     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 1.5581 Dev= 19.32% S= 4.76 time= 0.65
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.82

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     535 steps. Energy=    -532.7274582       time=       1.27
 Minus side of path:                     561 steps. Energy=    -533.5147891       time=       1.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7274582 0.24487         -532.4825910  1.0322         -533.5147891  10.334   9.852   6.219  17.206
        *NEW* (Placed in 24)                                    *NEW* (Placed in 25)
 checkperc> Increasing con cutoff atoms     5    9 from     0.14291E-01 to     0.14303E-01 ref=     2.3957    
 checkperc> Increasing con cutoff atoms    13   24 from     0.75516E-01 to     0.78852E-01 ref=     2.5366    
 checkperc> Increasing con cutoff atoms    13   26 from     0.64312E-01 to     0.71500E-01 ref=     3.9930    
 checkperc> Increasing con cutoff atoms     1    8 from     0.13480E-01 to     0.13603E-01 ref=     2.4907    
 checkperc> Increasing con cutoff atoms    12   24 from     0.21130E-01 to     0.24353E-01 ref=     2.4623    
 checkperc> Increasing con cutoff atoms    12   25 from     0.48893E-01 to     0.53595E-01 ref=     2.5607    
 checkperc> Increasing con cutoff atoms    13   24 from     0.78852E-01 to     0.86218E-01 ref=     2.5366    
 checkperc> Increasing con cutoff atoms    13   25 from     0.14487     to     0.16239     ref=     2.2198    
 checkperc> Increasing con cutoff atoms    13   26 from     0.71500E-01 to     0.75676E-01 ref=     3.9930    
 checkperc> Increasing con cutoff atoms    13   28 from     0.14374     to     0.18191     ref=     4.6482    
 checkperc> Increasing con cutoff atoms    22   25 from     0.11276E-01 to     0.11568E-01 ref=     2.0193    
 checkperc> Increasing con cutoff atoms    36   39 from     0.11103E-01 to     0.11931E-01 ref=     2.0196    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 8_S and 15_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=   102
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     93 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    118 steps, energy/image=    -525.4722032     RMS=1.388910333     images=  15
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      8    15 dist=   10.70     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 805 RMS= 0.1338 Dev= 3.25% S= 10.38 time= 37.91
 Following    2 images are candidates for TS:   12   19  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         33
 DNEB run yielded 2 true transition state(s) time=   7.20

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     597 steps. Energy=    -533.4937306       time=       1.50
 Minus side of path:                     625 steps. Energy=    -532.7976427       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4937306  8.7988         -524.6949108  8.1027         -532.7976427   5.628   5.191  15.534   6.888
        Known (#21)                                             Known (#19)
 Connection established between members of the U set.

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     588 steps. Energy=    -533.0670820       time=       1.57
 Minus side of path:                     616 steps. Energy=    -532.7976427       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0670820 0.91850         -532.1485805 0.64906         -532.7976427   8.146   6.920   6.129  17.459
        Known (#15)                                             Known (#19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 25 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     442.52    
 decide> The unconnected minima in the chain and their distances are:
    12        3.55    21    23        7.35     8 
 

 tryconnect> Interpolation for minima 12_F and 21_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     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -527.4691009     RMS=.2883756981     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     21
 intlbfgs> DNEB for minima     12    21 dist=   11.80     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 0.0971 Dev= 0.69% S= 3.57 time= 0.67
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.60

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     589 steps. Energy=    -533.4937306       time=       1.43
 Minus side of path:                     555 steps. Energy=    -533.3770575       time=       1.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4937306 0.11826         -533.3754753 0.15822E-02     -533.3770575   2.907   2.874  15.782   6.780
        Known (#21)                                             *NEW* (Placed in 26)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 8_S and 23_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=    91
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     18 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     43 steps, energy/image=    -505.5273385     RMS=3.090477458     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     23
 intlbfgs> DNEB for minima      8    23 dist=   14.55     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 140 RMS= 5.4381 Dev= 2.93% S= 8.54 time= 1.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.59

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     632 steps. Energy=    -531.2812720       time=       1.82
 Minus side of path:                     686 steps. Energy=    -533.4937306       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2812720 0.12741         -531.1538587  2.3399         -533.4937306  10.099   7.357  19.559   5.471
        *NEW* (Placed in 27)                                    Known (#21)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 27 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     439.89    
 decide> The unconnected minima in the chain and their distances are:
    12        1.53    26    27        7.58     8 
 

 tryconnect> Interpolation for minima 12_F and 26_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=   107
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -527.9428077     RMS=.5974091048E-01 images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     26
 intlbfgs> DNEB for minima     12    26 dist=   2.362     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0534 Dev= 0.44% S= 1.53 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.46

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     496 steps. Energy=    -533.3145975       time=       1.40
 Minus side of path:                     570 steps. Energy=    -533.3770575       time=       1.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3145975 0.48319E-02     -533.3097656 0.67292E-01     -533.3770575   1.557   1.529   5.790  18.479
        Known (#12)                                             Known (#26)
 Unconnected minimum 26 found its way to F set.

 tryconnect> Interpolation for minima 8_S and 27_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=    89
 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=    -525.2714481     RMS=.2841667992     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     27
 intlbfgs> DNEB for minima      8    27 dist=   14.98     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.7929 Dev= 1.31% S= 7.69 time= 1.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.12
 isnewts> transition state is the same as number       22 energy=     -531.1538586625
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 24 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     629 steps. Energy=    -531.2812720       time=       1.53
 Minus side of path:                     688 steps. Energy=    -533.4937306       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2812720 0.12741         -531.1538587  2.3399         -533.4937306  10.105   7.365  19.349   5.530
        Known (#27)                                             Known (#21)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 27 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     448.73    
 decide> The unconnected minima in the chain and their distances are:
    20        7.65     8 
 

 tryconnect> Interpolation for minima 8_S and 20_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     35 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     60 steps, energy/image=    -525.0512565     RMS=.3308895673     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima      8    20 dist=   9.205     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.4016 Dev= 0.76% S= 8.13 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        163
 DNEB run yielded 1 true transition state(s) time=  16.54
 isnewts> transition state is the same as number       10 energy=     -531.0463079183
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 25 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     788 steps. Energy=    -533.5516165       time=       2.00
 Minus side of path:                     565 steps. Energy=    -531.8903757       time=       1.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5516165  2.5053         -531.0463079 0.84407         -531.8903757  19.912  16.813   3.289  32.535
        Known (#16)                                             Known (#17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 27 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     478.84    
 decide> The unconnected minima in the chain and their distances are:
    19        7.81     8 
 

 tryconnect> Interpolation for minima 8_S and 19_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=    97
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     86 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    111 steps, energy/image=    -523.0877008     RMS=.4649482550     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima      8    19 dist=   10.95     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3709 Dev= 1.16% S= 10.07 time= 0.65
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.51

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     584 steps. Energy=    -533.4460724       time=       1.40
 Minus side of path:                     569 steps. Energy=    -533.4937306       time=       1.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4460724 0.45865E-01     -533.4002071 0.93523E-01     -533.4937306   2.746   2.625  28.380   3.770
        *NEW* (Placed in 28)                                    Known (#21)
 Unconnected minimum 28 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 28 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     561.45    
 decide> The unconnected minima in the chain and their distances are:
    14        6.54     8 
 

 tryconnect> Interpolation for minima 8_S and 14_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=   102
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     58 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     83 steps, energy/image=    -523.7141911     RMS=1.214308782     images=  15
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      8    14 dist=   12.11     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 805 RMS= 0.2462 Dev= 4.71% S= 11.42 time= 37.56
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.38

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     672 steps. Energy=    -533.4937306       time=       1.65
 Minus side of path:                     596 steps. Energy=    -532.5775687       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4937306  9.9302         -523.5635041  9.0141         -532.5775687  11.259   5.319  15.602   6.858
        Known (#21)                                             Known (#14)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 28 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     610.33    
 decide> The unconnected minima in the chain and their distances are:
    22        8.47     8 
 

 tryconnect> Interpolation for minima 8_S and 22_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=    94
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     89 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    114 steps, energy/image=    -519.6396579     RMS=.9753855371     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     22
 intlbfgs> DNEB for minima      8    22 dist=   11.72     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 1.1695 Dev= 0.54% S= 11.07 time= 0.65
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.50
 isnewts> transition state is the same as number       20 energy=     -532.1485804816
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 28 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     604 steps. Energy=    -532.7976427       time=       1.45
 Minus side of path:                     587 steps. Energy=    -533.0670820       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7976427 0.64906         -532.1485805 0.91850         -533.0670820   8.146   6.920   6.118  17.489
        Known (#19)                                             Known (#15)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 28 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      2 missing connections, weight=     725.43    
 decide> The unconnected minima in the chain and their distances are:
    22        2.72    24    24        8.89     8 
 

 tryconnect> Interpolation for minima 22_F and 24_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=   103
 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=    -525.9929095     RMS=2.429934465     images=   3
 intlbfgs> First  minimum number     22
 intlbfgs> Second minimum number     24
 intlbfgs> DNEB for minima     22    24 dist=   10.80     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 105 RMS= 0.3767 Dev= 0.67% S= 2.79 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.55

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     571 steps. Energy=    -532.7274582       time=       1.37
 Minus side of path:                     557 steps. Energy=    -532.6738234       time=       1.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7274582 0.10870         -532.6187605 0.55063E-01     -532.6738234   2.857   2.717  29.123   3.674
        Known (#24)                                             Known (#22)
 Unconnected minimum 24 found its way to F set.

 tryconnect> Interpolation for minima 8_S and 24_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=    92
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     94 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    119 steps, energy/image=    -522.4022054     RMS=.7622973654     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     24
 intlbfgs> DNEB for minima      8    24 dist=   11.53     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4797 Dev= 1.57% S= 10.95 time= 0.65
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   6.59
 isnewts> transition state is the same as number       14 energy=     -530.8021371195
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 30 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     554 steps. Energy=    -530.8426994       time=       1.32
 Minus side of path:                     678 steps. Energy=    -533.4937306       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8426994 0.40562E-01     -530.8021371  2.6916         -533.4937306  11.484  10.896   7.108  15.054
        Known (#20)                                             Known (#21)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 28 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     795.54    
 decide> The unconnected minima in the chain and their distances are:
    23        7.35     8 
 

 tryconnect> Interpolation for minima 8_S and 23_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=    91
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -503.6061432     RMS=15.11654599     images=  15
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     23
 intlbfgs> DNEB for minima      8    23 dist=   16.62     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 805 RMS= 0.0718 Dev= 4.67% S= 11.18 time= 37.50
 Following    2 images are candidates for TS:   10   15  
 Converged to TS (number of iterations):         50
 Converged to TS (number of iterations):         13
 DNEB run yielded 2 true transition state(s) time=   7.58
 isnewts> transition state is the same as number       22 energy=     -531.1538586625
 tryconnect> Will not repeat search for TS      1 same as TS     22

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     605 steps. Energy=    -531.2812720       time=       1.46
 Minus side of path:                     711 steps. Energy=    -531.5177637       time=       1.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2812720  8.8802         -522.4010390  9.1167         -531.5177637   9.749   4.848   2.886  37.081
        Known (#27)                                             Known (#23)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 28 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     850.46    
 decide> The unconnected minima in the chain and their distances are:
    21        9.46     8 
 

 tryconnect> Interpolation for minima 8_S and 21_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=    91
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     68 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     93 steps, energy/image=    -526.0210308     RMS=.6014647380     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     21
 intlbfgs> DNEB for minima      8    21 dist=   12.30     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.3278 Dev= 1.59% S= 11.10 time= 0.65
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.31

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     541 steps. Energy=    -531.4254363       time=       1.28
 Minus side of path:                     680 steps. Energy=    -533.4937306       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4254363 0.50919E-01     -531.3745174  2.1192         -533.4937306  10.402   9.486  10.326  10.362
        Known (#8)                                              Known (#21)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -532.6546391  2.3889        -530.2657190  1.3086        -531.5743018  11.390  10.302   9.882  10.827
  15     -531.5743018 0.63724E-03    -531.5736645 0.37436        -531.9480222   3.570   3.545   6.997  15.292
  11     -531.9480222 0.86022        -531.0877987 0.33764        -531.4254363  10.680  10.347   5.886  18.177
  32     -531.4254363 0.50919E-01    -531.3745174  2.1192        -533.4937306  10.402   9.486  10.326  10.362
  21     -533.4937306 0.11826        -533.3754753 0.15822E-02    -533.3770575   2.907   2.874  15.782   6.780
  23     -533.3770575 0.67292E-01    -533.3097656 0.48319E-02    -533.3145975   1.557   1.529   5.790  18.479
   6     -533.3145975  5.6682        -527.6464155  4.7959        -532.4423608  21.002  11.152  13.540   7.902
   8     -532.4423608 0.11973        -532.3226267 0.30087        -532.6234929   8.289   7.957   5.672  18.866
   3     -532.6234929 0.27487        -532.3486206 0.51608        -532.8647004   6.791   5.911  14.446   7.407
   7     -532.8647004  2.7714        -530.0932534 0.27145        -530.3647040   8.772   8.161   2.382  44.927
  12     -530.3647040  8.7828        -521.5819034  7.9324        -529.5142732   3.806   3.162  32.844   3.258
   5     -529.5142732 0.37286        -529.1414128 0.35733E-01    -529.1771455   5.132   4.850   9.674  11.061

 Number of TS in the path       =     12
 Number of cycles               =     17

 Elapsed time=                               488.41
 OPTIM> # of energy calls=                         60 time=           0.12 %=  0.0
 OPTIM> # of energy+gradient calls=            150615 time=         302.27 %= 61.9
 OPTIM> # of energy+gradient+Hessian calls=      1727 time=          94.96 %= 19.4
