
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/27/2012 at 22:17:01
  [-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=    -539.2013737     RMS force=    0.9044628733E-06
 OPTIM> Final energy  =    -529.9086079     RMS force=    0.8739870662E-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      116.5010005    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     49792.    
 decide> The unconnected minima in the chain and their distances are:
     2       36.67     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=     5
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    90
 intlbfgs> switch on true potential at step    777 fraction=    0.990000 images=     6 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    802 steps, energy/image=    -499.1688466     RMS=2.146928617     images=   7
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   51.48     Attempts, images and iterations=     0    15   525
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 525 RMS= 0.2037 Dev= 5.27% S= 48.51 time= 16.02
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):        145
 DNEB run yielded 1 true transition state(s) time=  14.03

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     806 steps. Energy=    -535.2087345       time=       2.13
 Minus side of path:                     645 steps. Energy=    -532.4932861       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2087345  5.5760         -529.6326986  2.8606         -532.4932861  31.663  29.372   1.804  59.312
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms     1    5 from     0.23254E-02 to     0.32618E-02 ref=     1.4820    
 checkperc> Increasing con cutoff atoms     3    5 from     0.33972E-02 to     0.50246E-02 ref=     2.0602    
 checkperc> Increasing con cutoff atoms     4    6 from     0.34742E-02 to     0.38404E-02 ref=     2.9545    
 checkperc> Increasing con cutoff atoms     8   10 from     0.20372E-02 to     0.23392E-02 ref=     1.3374    
 checkperc> Increasing con cutoff atoms     8   11 from     0.66894E-02 to     0.77171E-02 ref=     2.0221    
 checkperc> Increasing con cutoff atoms     9   11 from     0.58892E-02 to     0.75481E-02 ref=     3.1394    
 checkperc> Increasing con cutoff atoms    10   17 from     0.23519E-01 to     0.30575E-01 ref=     3.8324    
 checkperc> Increasing con cutoff atoms    12   14 from     0.41805E-02 to     0.78839E-02 ref=     1.5428    
 checkperc> Increasing con cutoff atoms    12   17 from     0.28060E-01 to     0.54219E-01 ref=     2.5743    
 checkperc> Increasing con cutoff atoms    12   27 from     0.88792E-01 to     0.91526E-01 ref=     4.1859    
 checkperc> Increasing con cutoff atoms    13   17 from     0.98765E-01 to     0.12194     ref=     2.7978    
 checkperc> Increasing con cutoff atoms    14   16 from     0.21735E-02 to     0.28959E-02 ref=     1.0897    
 checkperc> Increasing con cutoff atoms    14   22 from     0.19199E-01 to     0.35442E-01 ref=     2.5609    
 checkperc> Increasing con cutoff atoms    15   16 from     0.73072E-02 to     0.15038E-01 ref=     1.7592    
 checkperc> Increasing con cutoff atoms    15   17 from     0.13198E-01 to     0.15709E-01 ref=     2.1386    
 checkperc> Increasing con cutoff atoms    15   22 from     0.14228E-01 to     0.17663E-01 ref=     3.4951    
 checkperc> Increasing con cutoff atoms    16   22 from     0.84895E-01 to     0.11927     ref=     2.8110    
 checkperc> Increasing con cutoff atoms    18   19 from     0.63125E-02 to     0.67433E-02 ref=     2.2048    
 checkperc> Increasing con cutoff atoms    23   26 from     0.42667E-01 to     0.44227E-01 ref=     2.8275    
 checkperc> Increasing con cutoff atoms    26   27 from     0.19303E-02 to     0.26170E-02 ref=     1.0899    
 checkperc> Increasing con cutoff atoms    36   38 from     0.30701E-02 to     0.34088E-02 ref=     1.3404    
 checkperc> Increasing con cutoff atoms    74   86 from     0.25633E-01 to     0.30850E-01 ref=     2.4702    
 checkperc> Increasing con cutoff atoms    74   87 from     0.53151E-01 to     0.67675E-01 ref=     2.5612    
 checkperc> Increasing con cutoff atoms    80   83 from     0.21004E-01 to     0.23751E-01 ref=     2.4190    
 checkperc> Increasing con cutoff atoms    84   87 from     0.11952E-01 to     0.14522E-01 ref=     2.0116    
 checkperc> Increasing con cutoff atoms    85   88 from     0.79681E-01 to     0.89570E-01 ref=     2.8999    
 checkperc> Increasing con cutoff atoms    87   88 from     0.15070E-01 to     0.17256E-01 ref=     2.1262    
 checkperc> Increasing con cutoff atoms    88   91 from     0.14154E-01 to     0.20246E-01 ref=     2.1588    
 checkperc> Increasing con cutoff atoms    88   92 from     0.90205E-02 to     0.12031E-01 ref=     2.1492    
 checkperc> Increasing con cutoff atoms    88  100 from     0.14449     to     0.24995     ref=     6.9537    
 checkperc> Increasing con cutoff atoms    90   91 from     0.81833E-03 to     0.29269E-02 ref=     1.0906    
 checkperc> Increasing con cutoff atoms    90   94 from     0.13147E-01 to     0.30682E-01 ref=     2.5381    
 checkperc> Increasing con cutoff atoms    90   95 from     0.26549E-01 to     0.59110E-01 ref=     2.7329    
 checkperc> Increasing con cutoff atoms    90   96 from     0.90399E-02 to     0.21505E-01 ref=     3.8362    
 checkperc> Increasing con cutoff atoms    90   97 from     0.12638E-01 to     0.25751E-01 ref=     4.7038    
 checkperc> Increasing con cutoff atoms    90  102 from     0.22069E-01 to     0.23392E-01 ref=     4.7123    
 checkperc> Increasing con cutoff atoms    90  103 from     0.22310E-01 to     0.26359E-01 ref=     2.5519    
 checkperc> Increasing con cutoff atoms    90  104 from     0.39296E-01 to     0.51293E-01 ref=     2.7606    
 checkperc> Increasing con cutoff atoms    93   94 from     0.13111E-02 to     0.25260E-02 ref=     1.4096    
 checkperc> Increasing con cutoff atoms    93   95 from     0.28886E-02 to     0.74082E-02 ref=     2.1639    
 checkperc> Increasing con cutoff atoms    93  102 from     0.47249E-02 to     0.48129E-02 ref=     3.4224    
 checkperc> Increasing con cutoff atoms    94   95 from     0.90299E-03 to     0.11300E-02 ref=     1.0825    
 checkperc> Increasing con cutoff atoms    94  103 from     0.21979E-02 to     0.32619E-02 ref=     2.4383    
 checkperc> Increasing con cutoff atoms    94  104 from     0.27168E-02 to     0.29639E-02 ref=     3.4194    
 checkperc> Increasing con cutoff atoms    95   96 from     0.29941E-02 to     0.91203E-02 ref=     2.1629    
 checkperc> Increasing con cutoff atoms    95   97 from     0.86708E-02 to     0.12667E-01 ref=     2.4923    
 checkperc> Increasing con cutoff atoms    95   98 from     0.28810E-02 to     0.71195E-02 ref=     3.4244    
 checkperc> Increasing con cutoff atoms    95   99 from     0.10642E-01 to     0.15779E-01 ref=     4.5638    
 checkperc> Increasing con cutoff atoms    96   98 from     0.15124E-02 to     0.15288E-02 ref=     1.4123    
 checkperc> Increasing con cutoff atoms    96  101 from     0.22376E-02 to     0.27753E-02 ref=     2.4431    
 checkperc> Increasing con cutoff atoms    96  103 from     0.35471E-02 to     0.57461E-02 ref=     2.8183    
 checkperc> Increasing con cutoff atoms    96  104 from     0.34849E-02 to     0.64778E-02 ref=     3.9011    
 checkperc> Increasing con cutoff atoms    97  103 from     0.47639E-02 to     0.56480E-02 ref=     3.8985    
 checkperc> Increasing con cutoff atoms    97  104 from     0.45949E-02 to     0.67160E-02 ref=     4.9814    
 checkperc> Increasing con cutoff atoms    59   62 from     0.44048E-02 to     0.54289E-02 ref=     1.5397    
 checkperc> Increasing con cutoff atoms    59   65 from     0.31327E-01 to     0.33264E-01 ref=     2.5561    
 checkperc> Increasing con cutoff atoms    65   69 from     0.91151E-02 to     0.94940E-02 ref=     2.0311    
 checkperc> Increasing con cutoff atoms    96  101 from     0.27753E-02 to     0.30828E-02 ref=     2.4431    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     10863.    
 decide> The unconnected minima in the chain and their distances are:
     2       11.20     4     3       21.07     1 
 

 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=    82
 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=    -524.3023142     RMS=.1759367738     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   15.92     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 0.2107 Dev= 0.43% S= 11.37 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.31

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     621 steps. Energy=    -529.9086079       time=       1.53
 Minus side of path:                     637 steps. Energy=    -532.4932861       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.9086079 0.33971         -529.5688947  2.9244         -532.4932861  13.057  11.238   4.652  22.998
        Known (#2)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 3_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    46
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    246 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    271 steps, energy/image=    -516.7557573     RMS=1.946266061     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   37.52     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 385 RMS= 0.0855 Dev= 3.10% S= 35.35 time= 8.68
 Following    2 images are candidates for TS:    3   10  
 Converged to TS (number of iterations):         32
 Converged to TS (number of iterations):         26
 DNEB run yielded 2 true transition state(s) time=   7.38

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     643 steps. Energy=    -539.2930828       time=       1.61
 Minus side of path:                     619 steps. Energy=    -539.1773327       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -539.2930828  4.0450         -535.2481231  3.9292         -539.1773327  16.890  12.307   5.362  19.955
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms     5    7 from     0.62368E-03 to     0.77531E-03 ref=     1.0904    
 checkperc> Increasing con cutoff atoms    31   35 from     0.57354E-02 to     0.59686E-02 ref=     2.0323    
 checkperc> Increasing con cutoff atoms    74   77 from     0.16621E-01 to     0.20718E-01 ref=     2.1624    
 checkperc> Increasing con cutoff atoms    90  101 from     0.17544E-01 to     0.17804E-01 ref=     3.8464    
 checkperc> Increasing con cutoff atoms     5    7 from     0.77531E-03 to     0.86257E-03 ref=     1.0904    
 checkperc> Increasing con cutoff atoms    28   32 from     0.13108E-01 to     0.13378E-01 ref=     2.4133    
 checkperc> Increasing con cutoff atoms    72   84 from     0.51715E-01 to     0.52346E-01 ref=     2.5280    
 checkperc> Increasing con cutoff atoms    86   90 from     0.42722E-01 to     0.51846E-01 ref=     2.4901    
 checkperc> Increasing con cutoff atoms    89   92 from     0.13232     to     0.57280     ref=     2.4716    
 checkperc> Increasing con cutoff atoms    90   93 from     0.46976E-02 to     0.54110E-02 ref=     1.5220    
 checkperc> Increasing con cutoff atoms    90  101 from     0.17804E-01 to     0.17895E-01 ref=     3.8464    
 checkperc> Increasing con cutoff atoms    91   93 from     0.10189E-01 to     0.30548E-01 ref=     2.1427    
 checkperc> Increasing con cutoff atoms    91   98 from     0.14513E-01 to     0.58884E-01 ref=     4.8155    
 checkperc> Increasing con cutoff atoms    91   99 from     0.19347E-01 to     0.59025E-01 ref=     6.1502    
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     629 steps. Energy=    -535.2087345       time=       1.55
 Minus side of path:                     614 steps. Energy=    -537.6013110       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2087345  1.8532         -533.3555407  4.2458         -537.6013110  17.780  14.954   3.229  33.141
        Known (#3)                                              *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    59   60 from     0.20243E-02 to     0.21193E-02 ref=     1.0897    
 checkperc> Increasing con cutoff atoms    89   90 from     0.19364E-01 to     0.21677E-01 ref=     2.1330    
 checkperc> Increasing con cutoff atoms    92   93 from     0.16632E-01 to     0.19159E-01 ref=     2.1253    
 checkperc> Increasing con cutoff atoms   101  103 from     0.14448E-02 to     0.16594E-02 ref=     1.4090    
 checkperc> Increasing con cutoff atoms   101  104 from     0.67225E-02 to     0.69737E-02 ref=     2.1598    
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2142.8    
 decide> The unconnected minima in the chain and their distances are:
     7       12.82     1 
 

 tryconnect> Interpolation for minima 1_S and 7_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     88 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    113 steps, energy/image=    -527.4419936     RMS=.8950092533     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   17.08     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.2528 Dev= 1.56% S= 17.67 time= 1.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.68
 isnewts> transition state is the same as number        3 energy=     -535.2481231377
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     643 steps. Energy=    -539.2930828       time=       1.56
 Minus side of path:                     624 steps. Energy=    -539.1773327       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -539.2930828  4.0450         -535.2481231  3.9292         -539.1773327  16.890  12.308   5.358  19.969
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     3450.6    
 decide> The unconnected minima in the chain and their distances are:
     7       14.51     5     5        7.05     1 
 

 tryconnect> Interpolation for minima 5_U and 7_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=    79
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    287 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    312 steps, energy/image=    -523.9637798     RMS=1.140722135     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   23.09     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 210 RMS= 0.3663 Dev= 1.97% S= 23.22 time= 2.57
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.08

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     647 steps. Energy=    -539.2930828       time=       1.58
 Minus side of path:                     623 steps. Energy=    -539.1773327       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -539.2930828  4.0450         -535.2481231  3.9292         -539.1773327  16.890  12.307   5.361  19.958
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_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=    96
 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=    -533.6152346     RMS=.1362911135     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   9.842     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.3079 Dev= 1.23% S= 7.14 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.13

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     592 steps. Energy=    -539.2013737       time=       1.42
 Minus side of path:                     644 steps. Energy=    -539.2930828       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -539.2013737 0.24613E-01     -539.1767604 0.11632         -539.2930828   7.516   7.052   8.775  12.193
        Known (#1)                                              Known (#5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     2669.4    
 decide> The unconnected minima in the chain and their distances are:
     7       11.84     8     9        9.91     6 
 

 tryconnect> Interpolation for minima 7_F and 8_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    78
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     35 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     60 steps, energy/image=    -486.5578428     RMS=14.42140370     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      7     8 dist=   17.78     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.1538 Dev= 2.56% S= 12.68 time= 1.79
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  26.27

 checkpair> Energies of the minima in the pair     6    9 are the same - checking distance ...

 tryconnect> Interpolation for minima 6_S and 9_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   105
 intlbfgs> switch on true potential at step   1222 fraction=    0.990000 images=     2 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1247 steps, energy/image=    -526.5897135     RMS=2.393585865     images=   2
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      6     9 dist=   15.88     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 1.1467 Dev= 0.94% S= 16.79 time= 1.15
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   7.92

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     617 steps. Energy=    -537.6013110       time=       1.49
 Minus side of path:                     680 steps. Energy=    -538.9818614       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.6013110  1.4137         -536.1876332  2.7942         -538.9818614  18.851  14.276   5.587  19.151
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    94   96 from     0.13156E-02 to     0.18043E-02 ref=     1.4088    
 checkperc> Increasing con cutoff atoms    28   32 from     0.13378E-01 to     0.13525E-01 ref=     2.4133    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1896.4    
 decide> The unconnected minima in the chain and their distances are:
     7        9.91    10    10        9.62     1 
 

 checkpair> Energies of the minima in the pair     7   10 are the same - checking distance ...

 tryconnect> Interpolation for minima 7_F and 10_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    665 fraction=    0.990000 images=     2 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    690 steps, energy/image=    -151.4871309     RMS=148.6417442     images=   2
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      7    10 dist=   19.87     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.3125 Dev= 2.61% S= 17.94 time= 1.79
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.23

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     616 steps. Energy=    -539.1848841       time=       1.49
 Minus side of path:                     625 steps. Energy=    -537.7433672       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -539.1848841  3.5330         -535.6518407  2.0915         -537.7433672  16.618  13.984   4.167  25.679
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms    29   30 from     0.71871E-02 to     0.72567E-02 ref=     1.7586    
 checkperc> Increasing con cutoff atoms    89   92 from     0.57280     to     0.57280     ref=     2.4716    
 checkperc> Increasing con cutoff atoms    90  101 from     0.17895E-01 to     0.18802E-01 ref=     3.8464    
 checkperc> Increasing con cutoff atoms    91   99 from     0.59026E-01 to     0.59130E-01 ref=     6.1502    
 checkperc> Increasing con cutoff atoms    96   97 from     0.17270E-02 to     0.18573E-02 ref=     1.0797    
 checkperc> Increasing con cutoff atoms     1    8 from     0.14100E-01 to     0.15568E-01 ref=     2.4881    
 checkperc> Increasing con cutoff atoms     2    4 from     0.48622E-02 to     0.51875E-02 ref=     1.6414    
 checkperc> Increasing con cutoff atoms     3    8 from     0.11539E-01 to     0.13719E-01 ref=     3.3626    
 checkperc> Increasing con cutoff atoms     5    6 from     0.69247E-03 to     0.92851E-03 ref=     1.0904    
 checkperc> Increasing con cutoff atoms     5    8 from     0.27949E-02 to     0.28896E-02 ref=     1.5227    
 checkperc> Increasing con cutoff atoms     5   10 from     0.88914E-02 to     0.92769E-02 ref=     2.4459    
 checkperc> Increasing con cutoff atoms     5   11 from     0.17769E-01 to     0.22596E-01 ref=     2.5525    
 checkperc> Increasing con cutoff atoms    74   77 from     0.20718E-01 to     0.21269E-01 ref=     2.1624    
 checkperc> Increasing con cutoff atoms    89   90 from     0.21677E-01 to     0.22090E-01 ref=     2.1330    
 checkperc> Increasing con cutoff atoms    92   93 from     0.19159E-01 to     0.20357E-01 ref=     2.1253    
 checkperc> Increasing con cutoff atoms    92   98 from     0.53301E-01 to     0.60751E-01 ref=     4.7896    
 checkperc> Increasing con cutoff atoms    92   99 from     0.62288E-01 to     0.69457E-01 ref=     6.1255    
 checkperc> Increasing con cutoff atoms    98  100 from     0.10568E-01 to     0.10599E-01 ref=     1.9497    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 10_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    92
 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=    -509.8388790     RMS=8.553185138     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      1    10 dist=   16.28     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 140 RMS= 0.4497 Dev= 1.73% S= 10.46 time= 1.15
 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=  23.76
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     2009.5    
 decide> The unconnected minima in the chain and their distances are:
     7       12.55    13    12        1.75     6 
 

 tryconnect> Interpolation for minima 7_F and 13_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    86
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    186 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    211 steps, energy/image=    -522.7153102     RMS=1.412076657     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      7    13 dist=   16.40     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3549 Dev= 0.87% S= 17.35 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.53

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     625 steps. Energy=    -539.1773327       time=       1.52
 Minus side of path:                     612 steps. Energy=    -538.4806863       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -539.1773327  3.6596         -535.5177730  2.9629         -538.4806863  17.197  14.397   3.452  30.998
        Known (#6)                                              *NEW* (Placed in 14)
 checkperc> Increasing con cutoff atoms     5    6 from     0.92851E-03 to     0.10444E-02 ref=     1.0904    
 checkperc> Increasing con cutoff atoms    74   77 from     0.21269E-01 to     0.23617E-01 ref=     2.1624    
 checkperc> Increasing con cutoff atoms    93   96 from     0.44620E-02 to     0.48860E-02 ref=     2.4447    
 checkperc> Increasing con cutoff atoms    96   98 from     0.15288E-02 to     0.16679E-02 ref=     1.4123    
 checkperc> Increasing con cutoff atoms    97   98 from     0.55730E-02 to     0.80391E-02 ref=     2.1614    
 checkperc> Increasing con cutoff atoms    97   99 from     0.20717E-01 to     0.24772E-01 ref=     2.6440    
 checkperc> Increasing con cutoff atoms    97  101 from     0.45080E-02 to     0.70895E-02 ref=     3.4204    
 checkperc> Increasing con cutoff atoms    97  103 from     0.56480E-02 to     0.75561E-02 ref=     3.8985    
 checkperc> Increasing con cutoff atoms    97  104 from     0.67160E-02 to     0.80855E-02 ref=     4.9814    
 Unconnected minimum 14 found its way to S set.

 tryconnect> Interpolation for minima 6_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=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     44 fraction=    0.990000 images=     2 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     69 steps, energy/image=    -533.6761280     RMS=.2679685344     images=   2
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      6    12 dist=   2.307     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.2430 Dev= 0.38% S= 2.30 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.39

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     611 steps. Energy=    -539.1848841       time=       1.48
 Minus side of path:                     598 steps. Energy=    -539.1773327       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -539.1848841  8.7106         -530.4742522  8.7031         -539.1773327   2.399   1.751  95.573   1.120
        Known (#12)                                             Known (#6)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     2407.6    
 decide> The unconnected minima in the chain and their distances are:
     7       13.35    14 
 

 tryconnect> Interpolation for minima 7_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=    81
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    349 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    374 steps, energy/image=    -285.4245487     RMS=58.56364297     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      7    14 dist=   22.40     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 210 RMS= 0.1356 Dev= 1.91% S= 18.84 time= 2.57
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.59
 isnewts> transition state is the same as number       10 energy=     -535.5177729797
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     627 steps. Energy=    -539.1773327       time=       1.52
 Minus side of path:                     623 steps. Energy=    -538.4806863       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -539.1773327  3.6596         -535.5177730  2.9629         -538.4806863  17.215  14.411   3.398  31.493
        Known (#6)                                              Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     2581.3    
 decide> The unconnected minima in the chain and their distances are:
     7        9.91    10    10        8.30    13 
 

 checkpair> Energies of the minima in the pair     7   10 are the same - checking distance ...

 tryconnect> Interpolation for minima 7_F and 10_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=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    128 fraction=    0.990000 images=    10 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    153 steps, energy/image=    -525.6083745     RMS=1.568373186     images=   9
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      7    10 dist=   19.66     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.1474 Dev= 5.28% S= 22.32 time= 37.67
 Following    2 images are candidates for TS:    5   11  
 Converged to TS (number of iterations):         20
 Converged to TS (number of iterations):         29
 DNEB run yielded 2 true transition state(s) time=   6.95

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     626 steps. Energy=    -537.7156111       time=       1.52
 Minus side of path:                     593 steps. Energy=    -537.6013110       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.7156111  9.3669         -528.3486896  9.2526         -537.6013110   3.717   2.337  12.534   8.537
        *NEW* (Placed in 15)                                    Known (#7)
 checkperc> Increasing con cutoff atoms     2    4 from     0.51875E-02 to     0.52447E-02 ref=     1.6414    
 checkperc> Increasing con cutoff atoms     5    9 from     0.10213E-01 to     0.10635E-01 ref=     2.3950    
 checkperc> Increasing con cutoff atoms     5   10 from     0.92769E-02 to     0.10904E-01 ref=     2.4459    
 checkperc> Increasing con cutoff atoms    94  101 from     0.42589E-02 to     0.49972E-02 ref=     2.8182    
 checkperc> Increasing con cutoff atoms    94  102 from     0.55447E-02 to     0.63795E-02 ref=     3.8980    
 checkperc> Increasing con cutoff atoms    95  102 from     0.56277E-02 to     0.59690E-02 ref=     4.9807    
 checkperc> Increasing con cutoff atoms    96   97 from     0.18573E-02 to     0.18696E-02 ref=     1.0797    
 checkperc> Increasing con cutoff atoms    99  102 from     0.22800E-01 to     0.24293E-01 ref=     2.6423    
 Unconnected minimum 15 found its way to F set.

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     630 steps. Energy=    -539.1773327       time=       1.53
 Minus side of path:                     631 steps. Energy=    -538.4806863       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -539.1773327  3.6596         -535.5177730  2.9629         -538.4806863  17.197  14.396   3.453  30.987
        Known (#9)                                              *NEW* (Placed in 16)
 checkperc> Increasing con cutoff atoms    93  101 from     0.44922E-02 to     0.50796E-02 ref=     2.4449    
 checkperc> Increasing con cutoff atoms    94  101 from     0.49972E-02 to     0.51485E-02 ref=     2.8182    
 checkperc> Increasing con cutoff atoms    94  102 from     0.63795E-02 to     0.70110E-02 ref=     3.8980    
 checkperc> Increasing con cutoff atoms    95  101 from     0.44339E-02 to     0.50863E-02 ref=     3.9008    
 checkperc> Increasing con cutoff atoms    95  102 from     0.59690E-02 to     0.73230E-02 ref=     4.9807    
 checkperc> Increasing con cutoff atoms    98  101 from     0.15463E-02 to     0.16901E-02 ref=     1.4123    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 10_U and 13_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    91
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -530.6814388     RMS=4.094468281     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima     10    13 dist=   14.87     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.1237 Dev= 0.58% S= 8.42 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   4.93

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     655 steps. Energy=    -537.7433672       time=       1.60
 Minus side of path:                     603 steps. Energy=    -537.6013110       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.7433672 0.17307         -537.5702942 0.31017E-01     -537.6013110   9.000   8.305   6.233  17.168
        Known (#13)                                             Known (#10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     800.48    
 decide> The unconnected minima in the chain and their distances are:
    15        8.58    16     9        5.50    11 
 

 tryconnect> Interpolation for minima 15_F and 16_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    90
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     18 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     43 steps, energy/image=    -529.0871666     RMS=2.946124421     images=   3
 intlbfgs> First  minimum number     15
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima     15    16 dist=   15.20     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 0.1128 Dev= 0.34% S= 8.71 time= 1.15
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.92

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     658 steps. Energy=    -538.4806863       time=       1.61
 Minus side of path:                     600 steps. Energy=    -537.7156111       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.4806863 0.77053         -537.7101545 0.54567E-02     -537.7156111   9.128   8.583   6.258  17.098
        Known (#16)                                             Known (#15)
 Unconnected minimum 16 found its way to F set.

 tryconnect> Interpolation for minima 9_F and 11_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -527.5786831     RMS=8.611078637     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      9    11 dist=   13.36     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.0756 Dev= 0.83% S= 5.60 time= 1.15
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.60

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     535 steps. Energy=    -538.9818614       time=       1.27
 Minus side of path:                     609 steps. Energy=    -539.1773327       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.9818614 0.92498E-02     -538.9726116 0.20472         -539.1773327   5.653   5.499  13.425   7.970
        Known (#11)                                             Known (#9)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -539.2013737 0.24613E-01    -539.1767604 0.11632        -539.2930828   7.516   7.052   8.775  12.193
   3     -539.2930828  4.0450        -535.2481231  3.9292        -539.1773327  16.890  12.307   5.362  19.955
  11     -539.1773327  8.7031        -530.4742522  8.7106        -539.1848841   2.399   1.751  95.573   1.120
   9     -539.1848841  3.5330        -535.6518407  2.0915        -537.7433672  16.618  13.984   4.167  25.679
  15     -537.7433672 0.17307        -537.5702942 0.31017E-01    -537.6013110   9.000   8.305   6.233  17.168
   8     -537.6013110  1.4137        -536.1876332  2.7942        -538.9818614  18.851  14.276   5.587  19.151
  17     -538.9818614 0.92498E-02    -538.9726116 0.20472        -539.1773327   5.653   5.499  13.425   7.970
  14     -539.1773327  3.6596        -535.5177730  2.9629        -538.4806863  17.197  14.396   3.453  30.987
  16     -538.4806863 0.77053        -537.7101545 0.54567E-02    -537.7156111   9.128   8.583   6.258  17.098
  13     -537.7156111  9.3669        -528.3486896  9.2526        -537.6013110   3.717   2.337  12.534   8.537
   4     -537.6013110  4.2458        -533.3555407  1.8532        -535.2087345  17.780  14.954   3.229  33.141
   1     -535.2087345  5.5760        -529.6326986  2.8606        -532.4932861  31.663  29.372   1.804  59.312
   2     -532.4932861  2.9244        -529.5688947 0.33971        -529.9086079  13.057  11.238   4.652  22.998

 Number of TS in the path       =     13
 Number of cycles               =     10

 Elapsed time=                               280.13
 OPTIM> # of energy calls=                         34 time=           0.07 %=  0.0
 OPTIM> # of energy+gradient calls=             78350 time=         156.30 %= 55.8
 OPTIM> # of energy+gradient+Hessian calls=      1289 time=          69.00 %= 24.6
