
 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 05/28/2012 at 09:27:43
  [-O]verwriting output

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


 Here is the input file:

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

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

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    107
 keyword> Constraint potential parameters read from file congeom.dat
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  321 Cartesian coordinates will be optimised for  107 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -533.9518424     RMS force=    0.8498966795E-06
 OPTIM> Final energy  =    -534.2250045     RMS force=    0.9360332372E-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      76.64791305    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     20611.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.34     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=    19
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    477 fraction=    0.990000 images=     5 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    502 steps, energy/image=    -496.9604950     RMS=1.207436296     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   43.62     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 455 RMS= 0.1527 Dev= 2.54% S= 42.42 time= 12.03
 Following    2 images are candidates for TS:    5    9  
 Converged to TS (number of iterations):         57
 Converged to TS (number of iterations):         58
 DNEB run yielded 2 true transition state(s) time=  11.74

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     643 steps. Energy=    -531.9035146       time=       1.62
 Minus side of path:                     676 steps. Energy=    -533.9518424       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9035146  2.4488         -529.4547345  4.4971         -533.9518424  27.125  23.915   3.540  30.228
        *NEW* (Placed in 3)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    57   60 from     0.19383E-01 to     0.21345E-01 ref=     2.1568    
 checkperc> Increasing con cutoff atoms    57   74 from     0.36040E-01 to     0.43743E-01 ref=     3.8624    
 checkperc> Increasing con cutoff atoms    70   74 from     0.29496E-01 to     0.46844E-01 ref=     2.4960    
 checkperc> Increasing con cutoff atoms    71   74 from     0.56473E-01 to     0.92242E-01 ref=     2.8475    
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     737 steps. Energy=    -530.1854889       time=       1.84
 Minus side of path:                     821 steps. Energy=    -531.9035146       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.1854889  1.7139         -528.4715655  3.4319         -531.9035146  23.061  12.314   2.248  47.600
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    97  101 from     0.35155E-02 to     0.37955E-02 ref=     3.4209    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     3427.8    
 decide> The unconnected minima in the chain and their distances are:
     2       13.41     4     5        9.91     3 
 

 tryconnect> Interpolation for minima 2_F and 4_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=    56
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     79 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    104 steps, energy/image=    -430.5889968     RMS=31.63999458     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   20.37     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 210 RMS= 0.3220 Dev= 2.44% S= 16.02 time= 2.58
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   7.03

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     596 steps. Energy=    -530.7539459       time=       1.44
 Minus side of path:                     712 steps. Energy=    -533.8993754       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7539459  4.1309         -526.6230003  7.2764         -533.8993754  24.603  22.089   2.541  42.104
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    12   26 from     0.14507E-01 to     0.14693E-01 ref=     3.8720    
 checkperc> Increasing con cutoff atoms    70   71 from     0.21841E-02 to     0.25510E-02 ref=     1.2329    
 checkperc> Increasing con cutoff atoms    74   84 from     0.63560E-02 to     0.67003E-02 ref=     1.5484    
 checkperc> Increasing con cutoff atoms    96   98 from     0.14617E-02 to     0.15614E-02 ref=     1.4123    
 checkperc> Increasing con cutoff atoms    11   13 from     0.10847     to     0.11139     ref=     2.8680    
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     3    5 are the same - checking distance ...

 tryconnect> Interpolation for minima 3_S and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    927 fraction=    0.990000 images=     2 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    952 steps, energy/image=    -513.9798444     RMS=1.429422493     images=   2
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   16.24     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.8500 Dev= 1.39% S= 16.98 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.23

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     665 steps. Energy=    -532.9690181       time=       1.68
 Minus side of path:                     636 steps. Energy=    -531.0256345       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9690181  5.2772         -527.6917758  3.3339         -531.0256345  18.386  12.935   7.031  15.219
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms     5   13 from     0.57395E-01 to     0.69158E-01 ref=     4.1808    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1840.0    
 decide> The unconnected minima in the chain and their distances are:
     2        5.27     7     6       11.85     1 
 

 tryconnect> Interpolation for minima 2_F 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=    98
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     32 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     57 steps, energy/image=    -528.6385541     RMS=.1516894690     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   6.311     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.1436 Dev= 1.18% S= 5.42 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.00

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     621 steps. Energy=    -533.8993754       time=       1.50
 Minus side of path:                     695 steps. Energy=    -534.2250045       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8993754 0.86540E-03     -533.8985100 0.32649         -534.2250045   5.479   5.267   7.478  14.308
        Known (#7)                                              Known (#2)
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 6_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    93
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    205 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    230 steps, energy/image=    -515.2231407     RMS=1.299032737     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   17.21     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 175 RMS= 0.3937 Dev= 2.32% S= 19.41 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        126
 DNEB run yielded 1 true transition state(s) time=  11.65

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     806 steps. Energy=    -531.0675910       time=       2.05
 Minus side of path:                     686 steps. Energy=    -530.5648704       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0675910  1.0838         -529.9837893 0.58108         -530.5648704  21.428  20.316   1.874  57.085
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    11   12 from     0.86797E-02 to     0.10338E-01 ref=     2.1327    
 checkperc> Increasing con cutoff atoms    50   51 from     0.30929E-02 to     0.33939E-02 ref=     1.0114    
 checkperc> Increasing con cutoff atoms    72   75 from     0.25081E-01 to     0.25637E-01 ref=     2.0772    
 checkperc> Increasing con cutoff atoms    90   99 from     0.11158E-01 to     0.11253E-01 ref=     5.7089    
 checkperc> Increasing con cutoff atoms    93   96 from     0.38143E-02 to     0.47601E-02 ref=     2.4441    
 checkperc> Increasing con cutoff atoms    93   99 from     0.76886E-02 to     0.77011E-02 ref=     4.1877    
 checkperc> Increasing con cutoff atoms    94  103 from     0.25683E-02 to     0.46337E-02 ref=     2.4380    
 checkperc> Increasing con cutoff atoms    94  104 from     0.32270E-02 to     0.55310E-02 ref=     3.4189    
 checkperc> Increasing con cutoff atoms    96  104 from     0.43759E-02 to     0.72853E-02 ref=     3.9008    
 checkperc> Increasing con cutoff atoms    97  104 from     0.45541E-02 to     0.69771E-02 ref=     4.9816    
 checkperc> Increasing con cutoff atoms    98  104 from     0.55085E-02 to     0.73331E-02 ref=     3.4224    
 checkperc> Increasing con cutoff atoms    99  104 from     0.10945E-01 to     0.13842E-01 ref=     4.5631    
 checkperc> Increasing con cutoff atoms   103  104 from     0.14068E-02 to     0.40077E-02 ref=     1.0822    
 checkperc> Increasing con cutoff atoms    12   26 from     0.14693E-01 to     0.15703E-01 ref=     3.8720    
 checkperc> Increasing con cutoff atoms    70   71 from     0.25510E-02 to     0.33817E-02 ref=     1.2329    
 checkperc> Increasing con cutoff atoms    72   74 from     0.62975E-02 to     0.63808E-02 ref=     1.4722    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     2861.7    
 decide> The unconnected minima in the chain and their distances are:
     6       12.05    11    11       10.28     1 
 

 tryconnect> Interpolation for minima 6_F 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=    88
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    103 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    128 steps, energy/image=    -521.1113951     RMS=1.046780888     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      6    11 dist=   16.90     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4530 Dev= 1.86% S= 16.19 time= 1.78
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        110
 DNEB run yielded 1 true transition state(s) time=  10.67

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     569 steps. Energy=    -530.7539459       time=       1.36
 Minus side of path:                     893 steps. Energy=    -532.5384113       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7539459 0.31580         -530.4381489  2.1003         -532.5384113  18.094  16.548   3.920  27.296
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S 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=    79
 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=    -521.5458485     RMS=2.129167810     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      1    11 dist=   12.44     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 0.5244 Dev= 1.39% S= 12.40 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   6.08

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     577 steps. Energy=    -533.9518424       time=       1.38
 Minus side of path:                     573 steps. Energy=    -531.9013834       time=       1.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9518424  2.2370         -531.7148741 0.18651         -531.9013834   7.270   6.130   5.067  21.117
        Known (#1)                                              *NEW* (Placed in 14)
 checkperc> Increasing con cutoff atoms     9   10 from     0.49019E-02 to     0.51364E-02 ref=     2.2523    
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 14 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1349.8    
 decide> The unconnected minima in the chain and their distances are:
     6        9.91    12    12        7.01     1 
 

 checkpair> Energies of the minima in the pair     6   12 are the same - checking distance ...

 tryconnect> Interpolation for minima 6_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=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   106
 intlbfgs> switch on true potential at step    951 fraction=    0.990000 images=     2 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    976 steps, energy/image=    -516.1364198     RMS=1.399506614     images=   2
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      6    12 dist=   15.31     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4565 Dev= 1.04% S= 16.72 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        177
 DNEB run yielded 1 true transition state(s) time=  16.26
 isnewts> transition state is the same as number        7 energy=     -530.4381488815
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     573 steps. Energy=    -530.7539459       time=       1.39
 Minus side of path:                     891 steps. Energy=    -532.5384113       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7539459 0.31580         -530.4381489  2.1003         -532.5384113  18.094  16.548   3.924  27.267
        Known (#12)                                             Known (#13)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S 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=   101
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     33 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     58 steps, energy/image=    -417.2881358     RMS=15.26751416     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      1    12 dist=   15.25     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 140 RMS= 0.4084 Dev= 1.72% S= 10.10 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   9.02
 isnewts> transition state is the same as number        1 energy=     -529.4547345226
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     640 steps. Energy=    -531.9035146       time=       1.56
 Minus side of path:                     658 steps. Energy=    -533.9518424       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9035146  2.4488         -529.4547345  4.4971         -533.9518424  27.131  23.925   3.523  30.369
        Known (#3)                                              Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2302.8    
 decide> The unconnected minima in the chain and their distances are:
     6       13.13    14 
 

 tryconnect> Interpolation for minima 6_F and 14_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    142 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    167 steps, energy/image=    -515.6467215     RMS=1.379101726     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      6    14 dist=   18.11     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.5783 Dev= 3.02% S= 20.95 time= 1.78
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         61
 Converged to TS (number of iterations):         80
 DNEB run yielded 2 true transition state(s) time=  13.92

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     557 steps. Energy=    -530.7539459       time=       1.33
 Minus side of path:                     575 steps. Energy=    -530.7096451       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7539459 0.48698         -530.2669685 0.44268         -530.7096451   4.047   3.434  10.163  10.528
        Known (#6)                                              *NEW* (Placed in 15)
 checkperc> Increasing con cutoff atoms    86   87 from     0.32222E-02 to     0.32818E-02 ref=     1.0096    
 Unconnected minimum 15 found its way to F set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     675 steps. Energy=    -530.9303205       time=       1.75
 Minus side of path:                     698 steps. Energy=    -533.8647712       time=       1.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9303205  1.5752         -529.3551628  4.5096         -533.8647712  25.299  22.359   3.391  31.551
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 checkperc> Increasing con cutoff atoms    26   27 from     0.22665E-02 to     0.26204E-02 ref=     1.0896    
 checkperc> Increasing con cutoff atoms    78   79 from     0.16280E-01 to     0.20032E-01 ref=     2.1413    
 checkperc> Increasing con cutoff atoms    86   89 from     0.22518E-01 to     0.25019E-01 ref=     2.0842    
 checkperc> Increasing con cutoff atoms    88   92 from     0.14776E-01 to     0.15850E-01 ref=     2.1518    
 checkperc> Increasing con cutoff atoms    93   97 from     0.50411E-02 to     0.67287E-02 ref=     3.4229    
 checkperc> Increasing con cutoff atoms    96  101 from     0.21548E-02 to     0.27151E-02 ref=     2.4426    
 checkperc> Increasing con cutoff atoms    97  101 from     0.37955E-02 to     0.42394E-02 ref=     3.4209    
 checkperc> Increasing con cutoff atoms    24   39 from     0.10520     to     0.10658     ref=     2.4252    
 checkperc> Increasing con cutoff atoms    27   40 from     0.14406     to     0.14716     ref=     4.4594    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 17 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1854.0    
 decide> The unconnected minima in the chain and their distances are:
    15       10.46    12    12        8.78    14 
 

 tryconnect> Interpolation for minima 12_U 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=    96
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     99 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    124 steps, energy/image=    -487.1248364     RMS=20.94380242     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima     12    15 dist=   20.58     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 210 RMS= 0.1802 Dev= 3.27% S= 17.29 time= 2.56
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        132
 DNEB run yielded 1 true transition state(s) time=  12.21

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     689 steps. Energy=    -530.5648704       time=       1.70
 Minus side of path:                     803 steps. Energy=    -531.0675910       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5648704 0.58108         -529.9837893  1.0838         -531.0675910  21.428  20.316   1.874  57.088
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 checkperc> Increasing con cutoff atoms    94   95 from     0.19210E-02 to     0.35474E-02 ref=     1.0818    
 checkperc> Increasing con cutoff atoms    95   96 from     0.48914E-02 to     0.89083E-02 ref=     2.1616    
 checkperc> Increasing con cutoff atoms    95   98 from     0.42463E-02 to     0.81496E-02 ref=     3.4233    
 checkperc> Increasing con cutoff atoms    95   99 from     0.13340E-01 to     0.14249E-01 ref=     4.5635    
 checkperc> Increasing con cutoff atoms    95  101 from     0.46377E-02 to     0.71979E-02 ref=     3.9007    
 checkperc> Increasing con cutoff atoms    95  102 from     0.53233E-02 to     0.63941E-02 ref=     4.9811    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 12_U and 14_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    91
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     59 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     84 steps, energy/image=    -521.0557214     RMS=1.083481916     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima     12    14 dist=   10.32     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.6709 Dev= 1.41% S= 11.25 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.95

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     581 steps. Energy=    -533.9518424       time=       1.44
 Minus side of path:                     598 steps. Energy=    -531.9013834       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9518424  2.2076         -531.7442326 0.15715         -531.9013834   9.330   6.137   5.336  20.054
        Known (#1)                                              Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 19 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1891.4    
 decide> The unconnected minima in the chain and their distances are:
    15       12.28    14 
 

 tryconnect> Interpolation for minima 14_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=    91
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    196 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    221 steps, energy/image=    -514.1043307     RMS=2.773535127     images=   3
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima     14    15 dist=   18.69     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3244 Dev= 1.88% S= 20.69 time= 1.78
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.71

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     627 steps. Energy=    -530.9149205       time=       1.59
 Minus side of path:                     653 steps. Energy=    -531.9013834       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9149205  4.5007         -526.4142160  5.4872         -531.9013834  17.600  12.333   4.363  24.526
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 checkperc> Increasing con cutoff atoms     5    7 from     0.76687E-03 to     0.80626E-03 ref=     1.0903    
 checkperc> Increasing con cutoff atoms    57   73 from     0.68832E-01 to     0.75783E-01 ref=     2.5955    
 checkperc> Increasing con cutoff atoms    96   97 from     0.14597E-02 to     0.23625E-02 ref=     1.0803    
 checkperc> Increasing con cutoff atoms    96   98 from     0.15614E-02 to     0.22001E-02 ref=     1.4123    
 checkperc> Increasing con cutoff atoms    96  103 from     0.42450E-02 to     0.47117E-02 ref=     2.8183    
 checkperc> Increasing con cutoff atoms    97   98 from     0.44772E-02 to     0.82409E-02 ref=     2.1625    
 checkperc> Increasing con cutoff atoms    97   99 from     0.18898E-01 to     0.21839E-01 ref=     2.6439    
 checkperc> Increasing con cutoff atoms    97  101 from     0.42394E-02 to     0.73326E-02 ref=     3.4209    
 checkperc> Increasing con cutoff atoms    97  103 from     0.46193E-02 to     0.74495E-02 ref=     3.8989    
 checkperc> Increasing con cutoff atoms    97  104 from     0.69771E-02 to     0.73228E-02 ref=     4.9816    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 21 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1396.7    
 decide> The unconnected minima in the chain and their distances are:
    15        7.32    21    21        9.91    14 
 

 tryconnect> Interpolation for minima 15_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=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     21 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     46 steps, energy/image=    -381.3664277     RMS=56.90502445     images=   3
 intlbfgs> First  minimum number     15
 intlbfgs> Second minimum number     21
 intlbfgs> DNEB for minima     15    21 dist=   14.91     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 1.3163 Dev= 2.94% S= 9.73 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.64
 isnewts> transition state is the same as number       15 energy=     -526.4142160490
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     645 steps. Energy=    -530.9149205       time=       1.57
 Minus side of path:                     643 steps. Energy=    -531.9013834       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9149205  4.5007         -526.4142160  5.4872         -531.9013834  17.600  12.333   4.368  24.499
        Known (#20)                                             Known (#21)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair    14   21 are the same - checking distance ...

 tryconnect> Interpolation for minima 14_S 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=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    683 fraction=    0.990000 images=     2 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    708 steps, energy/image=    -440.9739561     RMS=25.69064851     images=   2
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     21
 intlbfgs> DNEB for minima     14    21 dist=   17.88     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 175 RMS= 0.2630 Dev= 1.05% S= 16.42 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=   8.08
 isnewts> transition state is the same as number       12 energy=     -529.3551628420
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     697 steps. Energy=    -533.8647712       time=       1.72
 Minus side of path:                     678 steps. Energy=    -530.9303205       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8647712  4.5096         -529.3551628  1.5752         -530.9303205  25.300  22.357   3.377  31.687
        Known (#17)                                             Known (#16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 21 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1963.6    
 decide> The unconnected minima in the chain and their distances are:
    15       12.45     1 
 

 tryconnect> Interpolation for minima 1_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=    81
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    255 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    280 steps, energy/image=    -515.1462606     RMS=1.934361811     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      1    15 dist=   19.61     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 175 RMS= 0.6533 Dev= 1.20% S= 18.60 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   8.04

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     677 steps. Energy=    -532.2223183       time=       1.66
 Minus side of path:                     639 steps. Energy=    -530.3580779       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.2223183  2.3279         -529.8943806 0.46370         -530.3580779  16.462  15.464   4.110  26.034
        *NEW* (Placed in 22)                                    *NEW* (Placed in 23)
 checkperc> Increasing con cutoff atoms    96  102 from     0.50241E-02 to     0.54039E-02 ref=     3.4192    
 checkperc> Increasing con cutoff atoms    98  102 from     0.61732E-02 to     0.68756E-02 ref=     2.1608    
 checkperc> Increasing con cutoff atoms   101  102 from     0.15984E-02 to     0.16383E-02 ref=     1.0799    
 checkperc> Increasing con cutoff atoms    12   26 from     0.15703E-01 to     0.15764E-01 ref=     3.8720    
 checkperc> Increasing con cutoff atoms    72   74 from     0.63808E-02 to     0.64351E-02 ref=     1.4722    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 23 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      5 missing connections, weight=     2071.1    
 decide> The unconnected minima in the chain and their distances are:
    15        7.19    18    18        9.91    11    11        1.69    23    22        1.73    13    12        7.01     1 
 

 tryconnect> Interpolation for minima 15_F 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=    94
 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=    -525.0849772     RMS=.1406530423     images=   3
 intlbfgs> First  minimum number     15
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima     15    18 dist=   14.12     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.0652 Dev= 0.40% S= 7.25 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.75

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     582 steps. Energy=    -530.7096451       time=       1.39
 Minus side of path:                     640 steps. Energy=    -530.5648704       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7096451 0.34737         -530.3622713 0.20260         -530.5648704   7.406   7.194   6.157  17.378
        Known (#15)                                             Known (#18)
 Unconnected minimum 18 found its way to F set.

 checkpair> Energies of the minima in the pair    11   18 are the same - checking distance ...

 tryconnect> Interpolation for minima 11_U and 18_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=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   105
 intlbfgs> Backtracking      2 steps, current active atoms=   106
 intlbfgs> switch on true potential at step   1071 fraction=    0.990000 images=     2 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1096 steps, energy/image=    -520.5169503     RMS=.8015573065     images=   2
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima     11    18 dist=   15.17     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 1.3557 Dev= 1.14% S= 16.15 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   6.60

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     803 steps. Energy=    -530.3580779       time=       2.04
 Minus side of path:                     627 steps. Energy=    -530.7299521       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.3580779  1.1577         -529.2003622  1.5296         -530.7299521  19.869  17.425   3.710  28.843
        Known (#23)                                             *NEW* (Placed in 24)
 checkperc> Increasing con cutoff atoms     3    7 from     0.46577E-02 to     0.47875E-02 ref=     2.9558    
 checkperc> Increasing con cutoff atoms     8   13 from     0.11024     to     0.11430     ref=     2.7559    
 checkperc> Increasing con cutoff atoms    88   92 from     0.15850E-01 to     0.18076E-01 ref=     2.1518    
 checkperc> Increasing con cutoff atoms    88   93 from     0.40008E-01 to     0.42421E-01 ref=     2.5999    
 checkperc> Increasing con cutoff atoms    90   93 from     0.45695E-02 to     0.53124E-02 ref=     1.5218    
 checkperc> Increasing con cutoff atoms    90   94 from     0.20954E-01 to     0.42857E-01 ref=     2.5390    
 checkperc> Increasing con cutoff atoms    90   95 from     0.39731E-01 to     0.80404E-01 ref=     2.7340    
 checkperc> Increasing con cutoff atoms    90   96 from     0.13636E-01 to     0.29139E-01 ref=     3.8396    
 checkperc> Increasing con cutoff atoms    90   97 from     0.20258E-01 to     0.39799E-01 ref=     4.7043    
 checkperc> Increasing con cutoff atoms    90   98 from     0.98359E-02 to     0.11590E-01 ref=     4.3480    
 checkperc> Increasing con cutoff atoms    90   99 from     0.11253E-01 to     0.13728E-01 ref=     5.7089    
 checkperc> Increasing con cutoff atoms    90  101 from     0.19089E-01 to     0.20002E-01 ref=     3.8483    
 checkperc> Increasing con cutoff atoms    90  102 from     0.24351E-01 to     0.33517E-01 ref=     4.7155    
 checkperc> Increasing con cutoff atoms    90  103 from     0.25259E-01 to     0.35977E-01 ref=     2.5548    
 checkperc> Increasing con cutoff atoms    90  104 from     0.45352E-01 to     0.73254E-01 ref=     2.7665    
 checkperc> Increasing con cutoff atoms    93   94 from     0.21857E-02 to     0.30815E-02 ref=     1.4098    
 checkperc> Increasing con cutoff atoms    93   95 from     0.73564E-02 to     0.10968E-01 ref=     2.1621    
 checkperc> Increasing con cutoff atoms    93   98 from     0.63410E-02 to     0.68508E-02 ref=     2.8267    
 checkperc> Increasing con cutoff atoms    93   99 from     0.77011E-02 to     0.90774E-02 ref=     4.1877    
 checkperc> Increasing con cutoff atoms    93  101 from     0.46332E-02 to     0.50655E-02 ref=     2.4450    
 checkperc> Increasing con cutoff atoms    95   96 from     0.89083E-02 to     0.10417E-01 ref=     2.1616    
 checkperc> Increasing con cutoff atoms    95   97 from     0.97028E-02 to     0.14356E-01 ref=     2.4914    
 checkperc> Increasing con cutoff atoms    96  103 from     0.47117E-02 to     0.58033E-02 ref=     2.8183    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 11_U 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=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     38 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     63 steps, energy/image=    -525.0804597     RMS=.8424415453     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     23
 intlbfgs> DNEB for minima     11    23 dist=   2.480     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.3479 Dev= 1.76% S= 2.27 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.38

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     642 steps. Energy=    -530.3580779       time=       1.56
 Minus side of path:                     610 steps. Energy=    -530.5648704       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.3580779  8.6456         -521.7125194  8.8524         -530.5648704   2.432   1.694  88.526   1.209
        Known (#23)                                             Known (#11)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 13_U 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=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -490.4320209     RMS=24.79185954     images=   3
 intlbfgs> First  minimum number     13
 intlbfgs> Second minimum number     22
 intlbfgs> DNEB for minima     13    22 dist=   13.11     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      22.92018318    
 Double-ended search iterations= 105 RMS= 0.4345 Dev= 2.27% S= 2.34 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.24

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     626 steps. Energy=    -532.5384113       time=       1.52
 Minus side of path:                     638 steps. Energy=    -532.2223183       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5384113  8.7095         -523.8289498  8.3934         -532.2223183   2.364   1.735  92.098   1.162
        Known (#13)                                             Known (#22)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S 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=   101
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     63 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     88 steps, energy/image=    -524.1306294     RMS=.9084880000     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      1    12 dist=   10.35     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 805 RMS= 0.1689 Dev= 5.09% S= 16.66 time= 37.53
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   7.60
 isnewts> transition state is the same as number        1 energy=     -529.4547345225
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 24 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     2140.4    
 decide> The unconnected minima in the chain and their distances are:
    19        9.91    10    23       10.42     1 
 

 checkpair> Energies of the minima in the pair    10   19 are the same - checking distance ...

 tryconnect> Interpolation for minima 10_U 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=    99
 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    899 fraction=    0.990000 images=     2 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    924 steps, energy/image=    -251.7933984     RMS=56.83449808     images=   2
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima     10    19 dist=   19.88     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 175 RMS= 0.5025 Dev= 3.16% S= 18.06 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.21

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     723 steps. Energy=    -531.0588858       time=       1.80
 Minus side of path:                     716 steps. Energy=    -531.0675910       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0588858  1.4224         -529.6365099  1.4311         -531.0675910  22.775  10.250  14.887   7.188
        *NEW* (Placed in 25)                                    Known (#10)
 checkperc> Increasing con cutoff atoms    50   51 from     0.33939E-02 to     0.33987E-02 ref=     1.0114    
 checkperc> Increasing con cutoff atoms    72   75 from     0.25637E-01 to     0.25701E-01 ref=     2.0772    
 checkperc> Increasing con cutoff atoms    93  102 from     0.50576E-02 to     0.53811E-02 ref=     3.4225    
 checkperc> Increasing con cutoff atoms    94  101 from     0.43167E-02 to     0.44400E-02 ref=     2.8182    
 checkperc> Increasing con cutoff atoms    95  101 from     0.71979E-02 to     0.84377E-02 ref=     3.9007    
 checkperc> Increasing con cutoff atoms    95  102 from     0.63941E-02 to     0.79026E-02 ref=     4.9811    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_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=    79
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    150 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    175 steps, energy/image=    -519.9042197     RMS=1.448375332     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     23
 intlbfgs> DNEB for minima      1    23 dist=   12.99     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.6055 Dev= 0.73% S= 12.99 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.93
 isnewts> transition state is the same as number        8 energy=     -531.7148740650
 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:                     594 steps. Energy=    -533.9518424       time=       1.43
 Minus side of path:                     574 steps. Energy=    -531.9013834       time=       1.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9518424  2.2370         -531.7148741 0.18651         -531.9013834   7.270   6.130   5.066  21.121
        Known (#1)                                              Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 25 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     1231.5    
 decide> The unconnected minima in the chain and their distances are:
    19        1.74    25    11       10.69    14 
 

 tryconnect> Interpolation for minima 19_F and 25_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     27 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -499.5341900     RMS=19.22646514     images=   3
 intlbfgs> First  minimum number     19
 intlbfgs> Second minimum number     25
 intlbfgs> DNEB for minima     19    25 dist=   11.36     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 113 RMS= 3.2481 Dev= 26.37% S= 4.59 time= 0.69
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  56.93

 tryconnect> Interpolation for minima 11_U and 14_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=    74
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     88 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    113 steps, energy/image=    -518.9242195     RMS=1.400248644     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima     11    14 dist=   12.34     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4249 Dev= 2.26% S= 12.38 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.84

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     624 steps. Energy=    -530.9149205       time=       1.51
 Minus side of path:                     645 steps. Energy=    -531.9013834       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9149205  4.5007         -526.4142160  5.4872         -531.9013834  17.600  12.333   4.370  24.487
        *NEW* (Placed in 26)                                    Known (#14)
 checkperc> Increasing con cutoff atoms    94  101 from     0.44400E-02 to     0.46346E-02 ref=     2.8182    
 checkperc> Increasing con cutoff atoms    94  102 from     0.53420E-02 to     0.67379E-02 ref=     3.8982    
 checkperc> Increasing con cutoff atoms    96  102 from     0.54039E-02 to     0.55565E-02 ref=     3.4192    
 checkperc> Increasing con cutoff atoms    98  101 from     0.16782E-02 to     0.19282E-02 ref=     1.4120    
 checkperc> Increasing con cutoff atoms    99  102 from     0.18986E-01 to     0.22530E-01 ref=     2.6446    
 checkperc> Increasing con cutoff atoms   101  102 from     0.16383E-02 to     0.19555E-02 ref=     1.0799    
 Unconnected minimum 26 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 26 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     864.86    
 decide> The unconnected minima in the chain and their distances are:
    19        1.74    25    24        9.48    26 
 

 tryconnect> Interpolation for minima 19_F and 25_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=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     30 fraction=    0.990000 images=    14 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     55 steps, energy/image=    -525.7328663     RMS=.2622467194     images=  13
 intlbfgs> First  minimum number     19
 intlbfgs> Second minimum number     25
 intlbfgs> DNEB for minima     19    25 dist=   2.945     Attempts, images and iterations=     1     6   210
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 210 RMS= 0.0640 Dev= 3.78% S= 2.96 time= 2.56
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   2.11

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     583 steps. Energy=    -531.0675910       time=       1.40
 Minus side of path:                     599 steps. Energy=    -531.0588858       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0675910  8.7434         -522.3241786  8.7347         -531.0588858   2.526   1.743  68.375   1.565
        Known (#19)                                             Known (#25)
 Unconnected minimum 25 found its way to F set.

 tryconnect> Interpolation for minima 24_F and 26_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=    94
 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=    -521.2700149     RMS=1.948702475     images=   3
 intlbfgs> First  minimum number     24
 intlbfgs> Second minimum number     26
 intlbfgs> DNEB for minima     24    26 dist=   10.56     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2558 Dev= 0.33% S= 10.20 time= 0.64
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=   9.29

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     661 steps. Energy=    -530.7299521       time=       1.62
 Minus side of path:                     619 steps. Energy=    -532.1700369       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7299521 0.59377         -530.1361797  2.0339         -532.1700369  11.532   8.498   9.923  10.783
        Known (#24)                                             *NEW* (Placed in 27)
 checkperc> Increasing con cutoff atoms     3    5 from     0.49575E-02 to     0.52624E-02 ref=     2.0653    
 checkperc> Increasing con cutoff atoms     9   12 from     0.26429E-01 to     0.27166E-01 ref=     2.8434    
 checkperc> Increasing con cutoff atoms    93   95 from     0.10968E-01 to     0.11159E-01 ref=     2.1621    
 checkperc> Increasing con cutoff atoms    93  101 from     0.50655E-02 to     0.54205E-02 ref=     2.4450    
 checkperc> Increasing con cutoff atoms    93  102 from     0.53811E-02 to     0.56793E-02 ref=     3.4225    
 checkperc> Increasing con cutoff atoms    95   96 from     0.10417E-01 to     0.11418E-01 ref=     2.1616    
 checkperc> Increasing con cutoff atoms    95   97 from     0.14356E-01 to     0.16065E-01 ref=     2.4914    
 checkperc> Increasing con cutoff atoms    95   98 from     0.81496E-02 to     0.85706E-02 ref=     3.4233    
 checkperc> Increasing con cutoff atoms    95   99 from     0.14249E-01 to     0.17094E-01 ref=     4.5635    
 Unconnected minimum 27 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 27 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1278.0    
 decide> The unconnected minima in the chain and their distances are:
    23       10.84    14 
 

 tryconnect> Interpolation for minima 14_S and 23_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=    74
 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=    -518.6768808     RMS=1.700842573     images=   3
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     23
 intlbfgs> DNEB for minima     14    23 dist=   12.98     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4405 Dev= 1.17% S= 12.83 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.72
 isnewts> transition state is the same as number       25 energy=     -526.4142160491
 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:                     637 steps. Energy=    -530.9149205       time=       1.55
 Minus side of path:                     651 steps. Energy=    -531.9013834       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9149205  4.5007         -526.4142160  5.4872         -531.9013834  17.600  12.334   4.359  24.544
        Known (#26)                                             Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 27 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     1357.0    
 decide> The unconnected minima in the chain and their distances are:
    12        8.78    14 
 

 tryconnect> Interpolation for minima 12_F and 14_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=    91
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     53 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     78 steps, energy/image=    -523.0813783     RMS=.3227603754     images=  15
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima     12    14 dist=   11.64     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 805 RMS= 0.0691 Dev= 4.63% S= 20.30 time= 37.50
 Following    2 images are candidates for TS:    3   16  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         35
 DNEB run yielded 2 true transition state(s) time=   6.94
 isnewts> transition state is the same as number       25 energy=     -526.4142160490
 tryconnect> Will not repeat search for TS      2 same as TS     25

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     566 steps. Energy=    -530.7539459       time=       1.35
 Minus side of path:                     588 steps. Energy=    -530.7096451       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7539459 0.48698         -530.2669685 0.44268         -530.7096451   4.047   3.434  10.162  10.529
        Known (#12)                                             *NEW* (Placed in 28)
 Unconnected minimum 28 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 28 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     393.04    
 decide> The unconnected minima in the chain and their distances are:
    28        7.32    14 
 

 tryconnect> Interpolation for minima 14_S and 28_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=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     65 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     90 steps, energy/image=    -522.3571587     RMS=.8674812211     images=   3
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     28
 intlbfgs> DNEB for minima     14    28 dist=   9.584     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.9290 Dev= 1.44% S= 8.60 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.27
 isnewts> transition state is the same as number       14 energy=     -531.7442326441
 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:                     578 steps. Energy=    -533.9518424       time=       1.39
 Minus side of path:                     602 steps. Energy=    -531.9013834       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9518424  2.2076         -531.7442326 0.15715         -531.9013834   9.330   6.138   5.343  20.025
        Known (#1)                                              Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 28 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     474.67    
 decide> The unconnected minima in the chain and their distances are:
    28        7.79     1 
 

 tryconnect> Interpolation for minima 1_S and 28_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=    90
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    126 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    151 steps, energy/image=    -520.6685173     RMS=.9921967167     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     28
 intlbfgs> DNEB for minima      1    28 dist=   9.853     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.8844 Dev= 2.05% S= 9.26 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.04
 isnewts> transition state is the same as number        8 energy=     -531.7148740650
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 28 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     786.08    
 decide> The unconnected minima in the chain and their distances are:
    28        7.32    14 
 

 tryconnect> Interpolation for minima 14_S and 28_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=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     54 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     79 steps, energy/image=    -524.2027410     RMS=.1875277087     images=  15
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     28
 intlbfgs> DNEB for minima     14    28 dist=   9.977     Attempts, images and iterations=     1    22   770
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 770 RMS= 0.7396 Dev= 3.02% S= 13.69 time= 34.35
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.81
 isnewts> transition state is the same as number       25 energy=     -526.4142160490
 tryconnect> Will not repeat search for TS      1 same as TS     25
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 28 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     949.34    
 decide> The unconnected minima in the chain and their distances are:
    28        7.79     1 
 

 tryconnect> Interpolation for minima 1_S and 28_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=    90
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    106 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    131 steps, energy/image=    -524.0791867     RMS=.3747048220     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     28
 intlbfgs> DNEB for minima      1    28 dist=   11.90     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 805 RMS= 0.1390 Dev= 9.61% S= 21.50 time= 37.62
 Following    2 images are candidates for TS:    6   14  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         34
 DNEB run yielded 2 true transition state(s) time=   6.92
 isnewts> transition state is the same as number        8 energy=     -531.7148740650
 tryconnect> Will not repeat search for TS      1 same as TS      8
 isnewts> transition state is the same as number       25 energy=     -526.4142160490
 tryconnect> Will not repeat search for TS      2 same as TS     25
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 28 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     1681.9    
 decide> The unconnected minima in the chain and their distances are:
     6        8.78    21    20        9.91    26 
 

 tryconnect> Interpolation for minima 6_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=    91
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     63 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     88 steps, energy/image=    -493.6510260     RMS=3.628262669     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     21
 intlbfgs> DNEB for minima      6    21 dist=   13.76     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.6199 Dev= 1.54% S= 11.00 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   7.78
 isnewts> transition state is the same as number       15 energy=     -526.4142160490
 tryconnect> Will not repeat search for TS      1 same as TS     15

 checkpair> Energies of the minima in the pair    20   26 are the same - checking distance ...

 tryconnect> Interpolation for minima 20_U and 26_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=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   101
 intlbfgs> Backtracking      2 steps, current active atoms=   105
 intlbfgs> switch on true potential at step   1120 fraction=    0.990000 images=     2 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1145 steps, energy/image=    -516.8045779     RMS=1.273736892     images=   2
 intlbfgs> First  minimum number     20
 intlbfgs> Second minimum number     26
 intlbfgs> DNEB for minima     20    26 dist=   17.60     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.1851 Dev= 2.15% S= 16.57 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=   9.32

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     657 steps. Energy=    -531.2029964       time=       1.66
 Minus side of path:                     670 steps. Energy=    -533.4628815       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2029964  1.0496         -530.1534324  3.3094         -533.4628815  21.401  20.077   2.062  51.885
        *NEW* (Placed in 29)                                    *NEW* (Placed in 30)
 checkperc> Increasing con cutoff atoms     1    7 from     0.38813E-02 to     0.39921E-02 ref=     2.1142    
 checkperc> Increasing con cutoff atoms    93   96 from     0.47601E-02 to     0.53535E-02 ref=     2.4441    
 checkperc> Increasing con cutoff atoms    93  104 from     0.77519E-02 to     0.82166E-02 ref=     2.1659    
 checkperc> Increasing con cutoff atoms    98  104 from     0.73331E-02 to     0.84535E-02 ref=     3.4224    
 checkperc> Increasing con cutoff atoms   101  104 from     0.80818E-02 to     0.10660E-01 ref=     2.1600    
 checkperc> Increasing con cutoff atoms   102  104 from     0.15789E-01 to     0.20390E-01 ref=     2.4886    
 checkperc> Increasing con cutoff atoms     1    4 from     0.38873E-03 to     0.40510E-03 ref=     1.0081    
 checkperc> Increasing con cutoff atoms     3    8 from     0.30067E-01 to     0.32887E-01 ref=     2.6927    
 checkperc> Increasing con cutoff atoms     5   11 from     0.19827E-01 to     0.23478E-01 ref=     2.5504    
 checkperc> Increasing con cutoff atoms     8   10 from     0.23688E-02 to     0.24587E-02 ref=     1.3377    
 checkperc> Increasing con cutoff atoms    10   12 from     0.32567E-02 to     0.38058E-02 ref=     1.4713    
 checkperc> Increasing con cutoff atoms    24   37 from     0.52158E-01 to     0.74667E-01 ref=     3.6400    
 checkperc> Increasing con cutoff atoms    24   38 from     0.64815E-01 to     0.74345E-01 ref=     2.8424    
 checkperc> Increasing con cutoff atoms    24   39 from     0.10658     to     0.16418     ref=     2.4252    
 checkperc> Increasing con cutoff atoms    27   40 from     0.14716     to     0.15195     ref=     4.4594    
 checkperc> Increasing con cutoff atoms    28   32 from     0.14110E-01 to     0.14178E-01 ref=     2.4138    
 checkperc> Increasing con cutoff atoms    31   36 from     0.12950     to     0.14352     ref=     3.0771    
 checkperc> Increasing con cutoff atoms    38   39 from     0.34290E-02 to     0.40408E-02 ref=     1.0141    
 checkperc> Increasing con cutoff atoms    57   70 from     0.64753E-02 to     0.86859E-02 ref=     1.5442    
 checkperc> Increasing con cutoff atoms    57   74 from     0.43743E-01 to     0.43939E-01 ref=     3.8624    
 checkperc> Increasing con cutoff atoms    72   75 from     0.25701E-01 to     0.32267E-01 ref=     2.0772    
 checkperc> Increasing con cutoff atoms    90   91 from     0.12835E-02 to     0.23612E-02 ref=     1.0903    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 30 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     1708.5    
 decide> The unconnected minima in the chain and their distances are:
    24        9.48    26 
 

 tryconnect> Interpolation for minima 24_F and 26_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=    94
 intlbfgs> Freezing     92 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=    -521.5309576     RMS=5.862748812     images=  15
 intlbfgs> First  minimum number     24
 intlbfgs> Second minimum number     26
 intlbfgs> DNEB for minima     24    26 dist=   11.04     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 805 RMS= 0.0936 Dev= 4.13% S= 11.70 time= 37.73
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.17

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     688 steps. Energy=    -530.9149205       time=       1.78
 Minus side of path:                     631 steps. Energy=    -530.7299521       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9149205  8.6289         -522.2860601  8.4439         -530.7299521  11.192   9.485   8.288  12.910
        Known (#26)                                             Known (#24)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -533.9518424  2.2370        -531.7148741 0.18651        -531.9013834   7.270   6.130   5.067  21.117
  25     -531.9013834  5.4872        -526.4142160  4.5007        -530.9149205  17.600  12.333   4.370  24.487
  32     -530.9149205  8.6289        -522.2860601  8.4439        -530.7299521  11.192   9.485   8.288  12.910
  20     -530.7299521  1.5296        -529.2003622  1.1577        -530.3580779  19.869  17.425   3.710  28.843
  21     -530.3580779  8.6456        -521.7125194  8.8524        -530.5648704   2.432   1.694  88.526   1.209
   6     -530.5648704 0.58108        -529.9837893  1.0838        -531.0675910  21.428  20.316   1.874  57.085
  23     -531.0675910  1.4311        -529.6365099  1.4224        -531.0588858  22.775  10.250  14.887   7.188
  26     -531.0588858  8.7347        -522.3241786  8.7434        -531.0675910   2.526   1.743  68.375   1.565
  13     -531.0675910  1.0838        -529.9837893 0.58108        -530.5648704  21.428  20.316   1.874  57.088
  19     -530.5648704 0.20260        -530.3622713 0.34737        -530.7096451   7.406   7.194   6.157  17.378
  11     -530.7096451 0.44268        -530.2669685 0.48698        -530.7539459   4.047   3.434  10.163  10.528
   3     -530.7539459  4.1309        -526.6230003  7.2764        -533.8993754  24.603  22.089   2.541  42.104
   5     -533.8993754 0.86540E-03    -533.8985100 0.32649        -534.2250045   5.479   5.267   7.478  14.308

 Number of TS in the path       =     13
 Number of cycles               =     22

 Elapsed time=                               676.31
 OPTIM> # of energy calls=                         72 time=           0.14 %=  0.0
 OPTIM> # of energy+gradient calls=            195122 time=         387.91 %= 57.4
 OPTIM> # of energy+gradient+Hessian calls=      2671 time=         143.34 %= 21.2
