
 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 22:11:06
  [-O]verwriting output

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


 Here is the input file:

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

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

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

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

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

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

                                                                                

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

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

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

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

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

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


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

                                                                                
 begin time read from input coords =     0.000 ps

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

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

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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -532.8463297     RMS force=    0.9846727964E-06
 OPTIM> Final energy  =    -528.1656591     RMS force=    0.9813668703E-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      87.15219127    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     3089.2    
 decide> The unconnected minima in the chain and their distances are:
     2       14.48     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=    71
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    219 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    244 steps, energy/image=    -498.1238985     RMS=3.081179466     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   21.27     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 210 RMS= 0.1838 Dev= 0.69% S= 22.31 time= 2.57
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.54

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     553 steps. Energy=    -533.0549670       time=       1.32
 Minus side of path:                     561 steps. Energy=    -530.5995294       time=       1.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0549670  2.7127         -530.3422606 0.25727         -530.5995294   7.928   7.425   2.336  45.803
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 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=     2387.1    
 decide> The unconnected minima in the chain and their distances are:
     2        9.74     4     3       11.25     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=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     34 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     59 steps, energy/image=    -486.4142355     RMS=24.04570384     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   16.47     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.4439 Dev= 0.89% S= 10.76 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.42

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     582 steps. Energy=    -528.1656591       time=       1.40
 Minus side of path:                     654 steps. Energy=    -530.4519442       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.1656591  1.6277         -526.5379678  3.9140         -530.4519442   9.290   8.049   4.114  26.009
        Known (#2)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    94
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    228 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    253 steps, energy/image=    -495.6077800     RMS=8.726468610     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   20.78     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 210 RMS= 0.3302 Dev= 1.30% S= 18.62 time= 2.59
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   8.42

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     657 steps. Energy=    -534.3859111       time=       1.62
 Minus side of path:                     629 steps. Energy=    -534.3909218       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3859111  2.7189         -531.6670167  2.7239         -534.3909218  16.385  10.165  15.433   6.933
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2622.7    
 decide> The unconnected minima in the chain and their distances are:
     5       13.69     1 
 

 tryconnect> Interpolation for minima 1_S and 5_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    72
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    272 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    297 steps, energy/image=    -493.6684946     RMS=2.145939572     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   27.02     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 280 RMS= 0.1646 Dev= 1.90% S= 21.99 time= 4.58
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        100
 DNEB run yielded 1 true transition state(s) time=  10.05

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     560 steps. Energy=    -532.9220231       time=       1.43
 Minus side of path:                     547 steps. Energy=    -532.9691188       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9220231 0.16364         -532.7583845 0.21073         -532.9691188   4.166   3.930  10.365  10.323
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     1147.2    
 decide> The unconnected minima in the chain and their distances are:
     5        4.19     4     3        2.89     8     9       10.06     1 
 

 tryconnect> Interpolation for minima 4_U and 5_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   105
 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=    -523.3313468     RMS=1.399643388     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   12.18     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 2.9567 Dev= 13.78% S= 4.63 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   8.34

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     686 steps. Energy=    -529.4054500       time=       1.96
 Minus side of path:                     744 steps. Energy=    -530.5995294       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.4054500 0.84860         -528.5568463  2.0427         -530.5995294  21.267  19.446   3.666  29.184
        *NEW* (Placed in 10)                                    Known (#4)
 checkperc> Increasing con cutoff atoms    17   21 from     0.78910E-02 to     0.81879E-02 ref=     2.0303    
 checkperc> Increasing con cutoff atoms    30   31 from     0.11482E-01 to     0.12716E-01 ref=     2.1389    
 checkperc> Increasing con cutoff atoms    31   33 from     0.13208E-02 to     0.18181E-02 ref=     1.3215    
 checkperc> Increasing con cutoff atoms    31   34 from     0.32127E-02 to     0.43872E-02 ref=     2.0154    
 checkperc> Increasing con cutoff atoms    34   35 from     0.48795E-02 to     0.69937E-02 ref=     1.7579    
 checkperc> Increasing con cutoff atoms    57   62 from     0.38074E-01 to     0.38660E-01 ref=     2.5928    
 checkperc> Increasing con cutoff atoms    88  100 from     0.14449     to     0.19015     ref=     6.9537    
 checkperc> Increasing con cutoff atoms    90   94 from     0.13147E-01 to     0.15517E-01 ref=     2.5381    
 checkperc> Increasing con cutoff atoms    90   95 from     0.26549E-01 to     0.31824E-01 ref=     2.7329    
 checkperc> Increasing con cutoff atoms    90   96 from     0.90399E-02 to     0.11206E-01 ref=     3.8362    
 checkperc> Increasing con cutoff atoms    90   97 from     0.12638E-01 to     0.14069E-01 ref=     4.7038    
 checkperc> Increasing con cutoff atoms    93   94 from     0.13111E-02 to     0.18230E-02 ref=     1.4096    
 checkperc> Increasing con cutoff atoms    93   95 from     0.28886E-02 to     0.46489E-02 ref=     2.1639    
 checkperc> Increasing con cutoff atoms    95   96 from     0.29941E-02 to     0.65413E-02 ref=     2.1629    
 checkperc> Increasing con cutoff atoms    95   98 from     0.28810E-02 to     0.54667E-02 ref=     3.4244    
 checkperc> Increasing con cutoff atoms    95   99 from     0.10642E-01 to     0.12963E-01 ref=     4.5638    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_U and 8_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -522.2346432     RMS=7.309601252     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   11.37     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 0.4945 Dev= 3.42% S= 3.51 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.34

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     542 steps. Energy=    -532.9220231       time=       1.38
 Minus side of path:                     551 steps. Energy=    -533.0549670       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9220231  8.3832         -524.5388196  8.5161         -533.0549670   3.328   2.890  49.820   2.148
        Known (#8)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_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> switch on true potential at step    246 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    271 steps, energy/image=    -241.9407675     RMS=70.89150345     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      1     9 dist=   20.92     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 210 RMS= 1.1027 Dev= 1.47% S= 18.38 time= 2.66
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=  13.19

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     662 steps. Energy=    -533.3264935       time=       1.67
 Minus side of path:                     688 steps. Energy=    -534.3909218       time=       1.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3264935  1.9621         -531.3643611  3.0266         -534.3909218  21.089  19.205   4.189  25.544
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms     2    6 from     0.20285E-01 to     0.29435E-01 ref=     2.4129    
 checkperc> Increasing con cutoff atoms     3    6 from     0.21142E-01 to     0.33498E-01 ref=     2.4074    
 checkperc> Increasing con cutoff atoms     3    7 from     0.21366E-01 to     0.27686E-01 ref=     2.4034    
 checkperc> Increasing con cutoff atoms     4    7 from     0.19343E-01 to     0.31271E-01 ref=     2.4145    
 checkperc> Increasing con cutoff atoms     4    8 from     0.34272E-01 to     0.62545E-01 ref=     2.7023    
 checkperc> Increasing con cutoff atoms    30   31 from     0.12716E-01 to     0.12741E-01 ref=     2.1389    
 checkperc> Increasing con cutoff atoms    84   88 from     0.34698E-01 to     0.35227E-01 ref=     2.5178    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1508.1    
 decide> The unconnected minima in the chain and their distances are:
     5        4.19     4     8       10.98     1 
 

 tryconnect> Interpolation for minima 4_U and 5_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   105
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -524.6763071     RMS=2.963524857     images=  15
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   5.582     Attempts, images and iterations=     1    12   420
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 420 RMS= 0.1658 Dev= 5.02% S= 5.62 time= 10.71
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.15

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     580 steps. Energy=    -530.4519442       time=       1.45
 Minus side of path:                     576 steps. Energy=    -530.5995294       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.4519442  8.3325         -522.1194884  8.4800         -530.5995294   4.514   4.194  24.493   4.369
        Known (#5)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 8_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    95
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    501 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    526 steps, energy/image=    -513.2978760     RMS=2.298980675     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   16.23     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 140 RMS= 0.3717 Dev= 1.20% S= 17.15 time= 1.16
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        108
 DNEB run yielded 1 true transition state(s) time=  11.89
 isnewts> transition state is the same as number        3 energy=     -531.6670167360
 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:                     645 steps. Energy=    -534.3859111       time=       1.97
 Minus side of path:                     652 steps. Energy=    -534.3909218       time=       1.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3859111  2.7189         -531.6670167  2.7239         -534.3909218  16.395  10.192  15.284   7.001
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2098.1    
 decide> The unconnected minima in the chain and their distances are:
     9       10.06     1 
 

 tryconnect> Interpolation for minima 1_S and 9_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    163 fraction=    0.990000 images=     9 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    188 steps, energy/image=    -522.9592903     RMS=1.288348851     images=   8
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      1     9 dist=   16.89     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 805 RMS= 0.1034 Dev= 3.62% S= 22.16 time= 38.61
 Following    2 images are candidates for TS:   12   15  
 Converged to TS (number of iterations):         74
 Converged to TS (number of iterations):         81
 DNEB run yielded 2 true transition state(s) time=  19.71

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     676 steps. Energy=    -533.4730725       time=       2.14
 Minus side of path:                     669 steps. Energy=    -534.2701317       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4730725  3.1651         -530.3079331  3.9622         -534.2701317  18.484  10.511  13.714   7.802
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 checkperc> Increasing con cutoff atoms    23   25 from     0.67628E-02 to     0.73889E-02 ref=     3.1354    
 checkperc> Increasing con cutoff atoms    84   86 from     0.36140E-02 to     0.46022E-02 ref=     1.3419    
 checkperc> Increasing con cutoff atoms    84   88 from     0.35227E-01 to     0.43189E-01 ref=     2.5178    
 checkperc> Increasing con cutoff atoms    85   88 from     0.79681E-01 to     0.80360E-01 ref=     2.8999    
 checkperc> Increasing con cutoff atoms    88   90 from     0.45750E-02 to     0.46665E-02 ref=     1.5411    
 checkperc> Increasing con cutoff atoms   105  106 from     0.13203E-02 to     0.16341E-02 ref=     1.2538    
 checkperc> Increasing con cutoff atoms   106  107 from     0.10021E-01 to     0.10052E-01 ref=     2.1904    
 checkperc> Increasing con cutoff atoms     1    8 from     0.14100E-01 to     0.16200E-01 ref=     2.4881    
 checkperc> Increasing con cutoff atoms     3    6 from     0.33498E-01 to     0.33914E-01 ref=     2.4074    
 checkperc> Increasing con cutoff atoms     4    8 from     0.62545E-01 to     0.65067E-01 ref=     2.7023    
 checkperc> Increasing con cutoff atoms     5    9 from     0.10213E-01 to     0.11436E-01 ref=     2.3950    
 checkperc> Increasing con cutoff atoms    26   30 from     0.10999E-01 to     0.20843E-01 ref=     2.1542    
 checkperc> Increasing con cutoff atoms    49   52 from     0.18483E-01 to     0.19109E-01 ref=     2.4014    
 checkperc> Increasing con cutoff atoms    84   88 from     0.43189E-01 to     0.44192E-01 ref=     2.5178    
 checkperc> Increasing con cutoff atoms    85   88 from     0.80360E-01 to     0.82150E-01 ref=     2.8999    
 checkperc> Increasing con cutoff atoms    88   89 from     0.12983E-02 to     0.14079E-02 ref=     1.0891    
 checkperc> Increasing con cutoff atoms    91   98 from     0.14513E-01 to     0.18601E-01 ref=     4.8155    
 checkperc> Increasing con cutoff atoms    91   99 from     0.19347E-01 to     0.28083E-01 ref=     6.1502    
 checkperc> Increasing con cutoff atoms   106  107 from     0.10052E-01 to     0.10909E-01 ref=     2.1904    
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     715 steps. Energy=    -534.2701317       time=       1.82
 Minus side of path:                     619 steps. Energy=    -533.4730725       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.2701317  3.8516         -530.4185570  3.0545         -533.4730725  18.320  10.593  13.323   8.031
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 16 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2720.3    
 decide> The unconnected minima in the chain and their distances are:
     8       10.98     1 
 

 tryconnect> Interpolation for minima 1_S and 8_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=    95
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    143 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    168 steps, energy/image=    -525.0375774     RMS=1.314311612     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   19.31     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      18.85649142    
 Double-ended search iterations= 805 RMS= 0.1950 Dev= 4.66% S= 19.57 time= 38.32
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.54

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     588 steps. Energy=    -533.0549670       time=       1.47
 Minus side of path:                     576 steps. Energy=    -532.9220231       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0549670  9.9097         -523.1452384  9.7768         -532.9220231   9.896   2.891  50.302   2.127
        Known (#3)                                              Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 16 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2883.0    
 decide> The unconnected minima in the chain and their distances are:
     4       14.14     1 
 

 tryconnect> Interpolation for minima 1_S and 4_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    65
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    157 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    182 steps, energy/image=    -518.6278596     RMS=1.490649717     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   22.88     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 210 RMS= 1.6274 Dev= 2.46% S= 19.46 time= 2.61
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   8.26

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     652 steps. Energy=    -531.8440144       time=       1.65
 Minus side of path:                     649 steps. Energy=    -531.8494768       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8440144  2.7256         -529.1183827  2.7311         -531.8494768  16.967  10.179  15.544   6.884
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 18 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2920.6    
 decide> The unconnected minima in the chain and their distances are:
     3       11.25     1 
 

 tryconnect> Interpolation for minima 1_S and 3_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=    94
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     95 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    120 steps, energy/image=    -521.4496216     RMS=1.871240036     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   18.05     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 805 RMS= 0.0348 Dev= 5.86% S= 27.53 time= 37.75
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.71

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     644 steps. Energy=    -533.0549670       time=       1.59
 Minus side of path:                     634 steps. Energy=    -532.9220231       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0549670  6.1566         -526.8984162  6.0236         -532.9220231  21.027  10.433  15.150   7.063
        Known (#3)                                              *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 19 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     108.75    
 decide> The unconnected minima in the chain and their distances are:
    19        4.77     1 
 

 tryconnect> Interpolation for minima 1_S and 19_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   103
 intlbfgs> Freezing     92 atoms
 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=    -527.3104416     RMS=.1874142983     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima      1    19 dist=   5.021     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.0938 Dev= 0.22% S= 4.80 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.63

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     543 steps. Energy=    -532.9691188       time=       1.29
 Minus side of path:                     552 steps. Energy=    -532.9220231       time=       1.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9691188 0.21073         -532.7583845 0.16364         -532.9220231   4.166   3.930  10.365  10.323
        *NEW* (Placed in 20)                                    Known (#19)
 Unconnected minimum 20 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 20 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     4.8804    
 decide> The unconnected minima in the chain and their distances are:
    20        1.69     1 
 

 tryconnect> Interpolation for minima 1_S and 20_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   107
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -527.4735802     RMS=.8684693054E-01 images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima      1    20 dist=   2.451     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0294 Dev= 0.64% S= 1.70 time= 0.29
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.35
 isnewts> transition state is the same as number       15 energy=     -532.7583844849
 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:                     544 steps. Energy=    -532.9691188       time=       1.30
 Minus side of path:                     559 steps. Energy=    -532.9220231       time=       1.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9691188 0.21073         -532.7583845 0.16364         -532.9220231   4.166   3.930  10.364  10.324
        Known (#20)                                             Known (#19)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 20 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     9.7608    
 decide> The unconnected minima in the chain and their distances are:
    20        1.69     1 
 

 tryconnect> Interpolation for minima 1_S and 20_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=   107
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -527.4697511     RMS=.1176315591     images=  14
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima      1    20 dist=   4.626     Attempts, images and iterations=     1    10   350
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 350 RMS= 0.0069 Dev= 0.66% S= 1.78 time= 7.13
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.16

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     559 steps. Energy=    -532.8463297       time=       1.36
 Minus side of path:                     541 steps. Energy=    -532.9691188       time=       1.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8463297 0.14316E-02     -532.8448981 0.12422         -532.9691188   1.705   1.695  14.266   7.500
        Known (#1)                                              Known (#20)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  17     -532.8463297 0.14316E-02    -532.8448981 0.12422        -532.9691188   1.705   1.695  14.266   7.500
  15     -532.9691188 0.21073        -532.7583845 0.16364        -532.9220231   4.166   3.930  10.365  10.323
  14     -532.9220231  6.0236        -526.8984162  6.1566        -533.0549670  21.027  10.433  15.150   7.063
   1     -533.0549670  2.7127        -530.3422606 0.25727        -530.5995294   7.928   7.425   2.336  45.803
   8     -530.5995294  8.4800        -522.1194884  8.3325        -530.4519442   4.514   4.194  24.493   4.369
   2     -530.4519442  3.9140        -526.5379678  1.6277        -528.1656591   9.290   8.049   4.114  26.009

 Number of TS in the path       =      6
 Number of cycles               =     12

 Elapsed time=                               330.35
 OPTIM> # of energy calls=                         32 time=           0.07 %=  0.0
 OPTIM> # of energy+gradient calls=            109397 time=         220.65 %= 66.8
 OPTIM> # of energy+gradient+Hessian calls=       945 time=          54.61 %= 16.5
