
 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 22:14:49
  [-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=    -530.9459589     RMS force=    0.8973986442E-06
 OPTIM> Final energy  =    -529.7362614     RMS force=    0.9150036497E-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      107.4311632    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2141.3    
 decide> The unconnected minima in the chain and their distances are:
     2       12.78     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=    93
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   105
 intlbfgs> Backtracking      2 steps, current active atoms=   106
 intlbfgs> switch on true potential at step   1158 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1183 steps, energy/image=    -458.5572767     RMS=3.230936368     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   27.03     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 280 RMS= 0.6859 Dev= 1.30% S= 24.91 time= 4.65
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):         62
 DNEB run yielded 2 true transition state(s) time=  12.00

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     636 steps. Energy=    -535.4392141       time=       1.66
 Minus side of path:                     565 steps. Energy=    -531.4466099       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4392141  4.1199         -531.3192824 0.12733         -531.4466099   8.028   7.385   8.219  13.019
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    13   14 from     0.11850E-01 to     0.12024E-01 ref=     2.1496    
 checkperc> Increasing con cutoff atoms    40   41 from     0.15656E-02 to     0.21311E-02 ref=     1.0922    
 checkperc> Increasing con cutoff atoms    42   46 from     0.18064E-01 to     0.19249E-01 ref=     2.1640    
 checkperc> Increasing con cutoff atoms    45   50 from     0.11412E-01 to     0.11809E-01 ref=     2.4588    
 checkperc> Increasing con cutoff atoms    45   51 from     0.39300E-01 to     0.42467E-01 ref=     2.6136    
 checkperc> Increasing con cutoff atoms    51   52 from     0.78810E-02 to     0.84476E-02 ref=     1.7616    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     626 steps. Energy=    -530.2362800       time=       1.57
 Minus side of path:                     606 steps. Energy=    -532.0180993       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2362800 0.33389         -529.9023944  2.1157         -532.0180993   5.358   4.752  16.632   6.433
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    40   44 from     0.16685E-01 to     0.23682E-01 ref=     2.1605    
 checkperc> Increasing con cutoff atoms    42   43 from     0.10730E-02 to     0.10784E-02 ref=     1.0906    
 checkperc> Increasing con cutoff atoms    42   45 from     0.26891E-02 to     0.30507E-02 ref=     1.5408    
 checkperc> Increasing con cutoff atoms    42   48 from     0.29895E-01 to     0.32864E-01 ref=     2.5699    
 checkperc> Increasing con cutoff atoms    45   48 from     0.33066E-02 to     0.52729E-02 ref=     1.5326    
 checkperc> Increasing con cutoff atoms    45   49 from     0.13298E-01 to     0.13910E-01 ref=     2.4214    
 checkperc> Increasing con cutoff atoms    46   48 from     0.16818E-01 to     0.18290E-01 ref=     2.1491    
 checkperc> Increasing con cutoff atoms    47   48 from     0.16365E-01 to     0.18322E-01 ref=     2.1462    
 checkperc> Increasing con cutoff atoms    48   49 from     0.17569E-02 to     0.17589E-02 ref=     1.2265    
 checkperc> Increasing con cutoff atoms    43   45 from     0.28358E-01 to     0.33057E-01 ref=     2.1456    
 checkperc> Increasing con cutoff atoms    49   52 from     0.18483E-01 to     0.20337E-01 ref=     2.4014    
 checkperc> Increasing con cutoff atoms    50   51 from     0.39394E-02 to     0.46517E-02 ref=     1.0129    
 checkperc> Increasing con cutoff atoms    51   52 from     0.84476E-02 to     0.95524E-02 ref=     1.7616    
 checkperc> Increasing con cutoff atoms    70   71 from     0.20788E-02 to     0.23156E-02 ref=     1.2327    
 checkperc> Increasing con cutoff atoms    74   84 from     0.61693E-02 to     0.66796E-02 ref=     1.5477    
 checkperc> Increasing con cutoff atoms    85   87 from     0.10157E-01 to     0.10476E-01 ref=     3.1363    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     2776.0    
 decide> The unconnected minima in the chain and their distances are:
     2       13.34     4     4        7.00     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=    89
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    218 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    243 steps, energy/image=    -514.5736432     RMS=.7195313218     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   20.54     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 210 RMS= 0.5562 Dev= 2.65% S= 21.32 time= 2.59
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        134
 DNEB run yielded 1 true transition state(s) time=  12.75

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     656 steps. Energy=    -535.4392141       time=       1.66
 Minus side of path:                     578 steps. Energy=    -533.5208043       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4392141  2.4770         -532.9622220 0.55858         -533.5208043  10.309   6.646  16.236   6.590
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S 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=    99
 intlbfgs> Freezing     92 atoms
 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=    -522.0920107     RMS=1.503918501     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   10.76     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.5118 Dev= 1.35% S= 8.55 time= 0.65
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.95

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     647 steps. Energy=    -531.8914606       time=       1.62
 Minus side of path:                     623 steps. Energy=    -530.9459589       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8914606  7.5072         -524.3842169  6.5617         -530.9459589  10.037   8.210  12.192   8.777
        *NEW* (Placed in 9)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    36   41 from     0.10827     to     0.10983     ref=     2.7109    
 checkperc> Increasing con cutoff atoms    40   43 from     0.14827E-01 to     0.16927E-01 ref=     2.1664    
 checkperc> Increasing con cutoff atoms    42   53 from     0.51034E-01 to     0.52870E-01 ref=     2.5526    
 checkperc> Increasing con cutoff atoms    70   71 from     0.23156E-02 to     0.24033E-02 ref=     1.2327    
 checkperc> Increasing con cutoff atoms    74   84 from     0.66796E-02 to     0.67759E-02 ref=     1.5477    
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1560.6    
 decide> The unconnected minima in the chain and their distances are:
     2       11.50     9 
 

 tryconnect> Interpolation for minima 2_F and 9_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=    95
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    238 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    263 steps, energy/image=    -513.4260548     RMS=4.206066889     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      2     9 dist=   18.03     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.6850 Dev= 3.63% S= 19.81 time= 1.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   6.02

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     626 steps. Energy=    -529.8573094       time=       1.56
 Minus side of path:                     708 steps. Energy=    -529.7362614       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8573094  4.3058         -525.5515472  4.1847         -529.7362614  19.698  10.421  13.993   7.647
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    40   42 from     0.40973E-02 to     0.45868E-02 ref=     1.5446    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 11 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     232.48    
 decide> The unconnected minima in the chain and their distances are:
     2        2.76    10    11        5.94     9 
 

 tryconnect> Interpolation for minima 2_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=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     27 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -512.8398259     RMS=16.37704342     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      2    10 dist=   11.85     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 1.7923 Dev= 6.27% S= 3.37 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=   2.48

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     579 steps. Energy=    -529.8573094       time=       1.43
 Minus side of path:                     594 steps. Energy=    -529.7362614       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8573094  8.8083         -521.0489871  8.6873         -529.7362614   3.550   2.763  35.953   2.976
        Known (#10)                                             Known (#2)
 Unconnected minimum 10 found its way to F set.

 tryconnect> Interpolation for minima 9_S and 11_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     81 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    106 steps, energy/image=    -522.6203389     RMS=.6580355755     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      9    11 dist=   9.397     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4285 Dev= 0.50% S= 8.80 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.99

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     591 steps. Energy=    -529.7362614       time=       1.50
 Minus side of path:                     614 steps. Energy=    -533.5208043       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.7362614 0.97356         -528.7626965  4.7581         -533.5208043  11.812  10.005  11.381   9.402
        Known (#11)                                             *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     422.67    
 decide> The unconnected minima in the chain and their distances are:
    11        5.94     9 
 

 tryconnect> Interpolation for minima 9_S and 11_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=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    117 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    142 steps, energy/image=    -525.0262372     RMS=2.439913073     images=  15
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      9    11 dist=   10.18     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 805 RMS= 0.0451 Dev= 5.83% S= 13.00 time= 38.22
 Following    2 images are candidates for TS:    7   15  
 Converged to TS (number of iterations):         51
 Converged to TS (number of iterations):         19
 DNEB run yielded 2 true transition state(s) time=   8.82

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     637 steps. Energy=    -530.2362800       time=       1.85
 Minus side of path:                     606 steps. Energy=    -532.0180993       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2362800 0.33389         -529.9023944  2.1157         -532.0180993   5.358   4.752  16.633   6.433
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     609 steps. Energy=    -533.5208043       time=       1.61
 Minus side of path:                     583 steps. Energy=    -528.7230527       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5208043  4.8924         -528.6284083 0.94644E-01     -528.7230527   8.042   7.823  12.306   8.695
        Known (#12)                                             *NEW* (Placed in 15)
 checkperc> Increasing con cutoff atoms    40   42 from     0.45868E-02 to     0.51070E-02 ref=     1.5446    
 checkperc> Increasing con cutoff atoms    40   43 from     0.16927E-01 to     0.28784E-01 ref=     2.1664    
 checkperc> Increasing con cutoff atoms    42   47 from     0.17797E-01 to     0.23778E-01 ref=     2.1628    
 checkperc> Increasing con cutoff atoms    42   48 from     0.32864E-01 to     0.47008E-01 ref=     2.5699    
 checkperc> Increasing con cutoff atoms    43   44 from     0.11179E-01 to     0.15618E-01 ref=     1.7567    
 checkperc> Increasing con cutoff atoms    45   48 from     0.52729E-02 to     0.67565E-02 ref=     1.5326    
 checkperc> Increasing con cutoff atoms    45   50 from     0.11809E-01 to     0.36054E-01 ref=     2.4588    
 checkperc> Increasing con cutoff atoms    45   51 from     0.42467E-01 to     0.71419E-01 ref=     2.6136    
 checkperc> Increasing con cutoff atoms    45   52 from     0.87499E-02 to     0.27003E-01 ref=     3.3785    
 checkperc> Increasing con cutoff atoms    48   50 from     0.24945E-02 to     0.28845E-02 ref=     1.3180    
 checkperc> Increasing con cutoff atoms    49   50 from     0.57558E-02 to     0.10277E-01 ref=     2.1924    
 checkperc> Increasing con cutoff atoms    49   52 from     0.20337E-01 to     0.25171E-01 ref=     2.4014    
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 15 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     116.10    
 decide> The unconnected minima in the chain and their distances are:
    15        4.87     9 
 

 tryconnect> Interpolation for minima 9_S and 15_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   102
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     66 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     91 steps, energy/image=    -522.1798692     RMS=.6779067413     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      9    15 dist=   12.72     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.2057 Dev= 1.11% S= 5.41 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.83
 isnewts> transition state is the same as number        8 energy=     -529.9023943636
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     648 steps. Energy=    -530.2362800       time=       1.87
 Minus side of path:                     585 steps. Energy=    -532.0180993       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2362800 0.33389         -529.9023944  2.1157         -532.0180993   5.358   4.752  16.634   6.433
        Known (#13)                                             Known (#14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 15 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     232.19    
 decide> The unconnected minima in the chain and their distances are:
    15        4.87     9 
 

 tryconnect> Interpolation for minima 9_S and 15_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   102
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     46 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     71 steps, energy/image=    -525.2980424     RMS=.8233845807     images=  15
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      9    15 dist=   8.990     Attempts, images and iterations=     1    20   700
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 700 RMS= 0.0762 Dev= 6.77% S= 6.96 time= 29.46
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   8.61

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     630 steps. Energy=    -532.4843286       time=       1.83
 Minus side of path:                     647 steps. Energy=    -532.4770103       time=       1.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4843286 0.86141E-01     -532.3981878 0.78823E-01     -532.4770103   5.323   4.623  30.438   3.515
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 checkperc> Increasing con cutoff atoms    55   56 from     0.27783E-02 to     0.28021E-02 ref=     1.0127    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 17 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     396.50    
 decide> The unconnected minima in the chain and their distances are:
    15        7.34     1 
 

 tryconnect> Interpolation for minima 1_S and 15_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   100
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    104 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    129 steps, energy/image=    -519.6770108     RMS=.9668566915     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      1    15 dist=   10.90     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 1.8618 Dev= 0.93% S= 11.02 time= 0.67
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.79

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     614 steps. Energy=    -528.7230527       time=       1.49
 Minus side of path:                     595 steps. Energy=    -532.4532641       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.7230527  3.1031         -525.6199872  6.8333         -532.4532641   6.525   5.003  21.535   4.969
        Known (#15)                                             *NEW* (Placed in 18)
 checkperc> Increasing con cutoff atoms    40   45 from     0.40636E-01 to     0.44562E-01 ref=     2.6033    
 checkperc> Increasing con cutoff atoms    48   51 from     0.15637E-01 to     0.15958E-01 ref=     2.0285    
 checkperc> Increasing con cutoff atoms    49   51 from     0.77608E-02 to     0.78622E-02 ref=     3.1099    
 Unconnected minimum 18 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 18 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     221.84    
 decide> The unconnected minima in the chain and their distances are:
    18        6.04     1 
 

 tryconnect> Interpolation for minima 1_S and 18_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     73 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     98 steps, energy/image=    -523.4478318     RMS=.6640559703     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima      1    18 dist=   8.294     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.5133 Dev= 2.17% S= 7.54 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.65

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     730 steps. Energy=    -532.2091826       time=       1.85
 Minus side of path:                     624 steps. Energy=    -531.8521535       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.2091826  4.4520         -527.7572323  4.0949         -531.8521535  11.527   3.401  13.943   7.674
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 checkperc> Increasing con cutoff atoms    85   87 from     0.10476E-01 to     0.11235E-01 ref=     3.1363    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 20 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     241.70    
 decide> The unconnected minima in the chain and their distances are:
    18        4.35    19    19        5.41     1 
 

 tryconnect> Interpolation for minima 18_F and 19_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -526.5461363     RMS=.5383119337     images=   3
 intlbfgs> First  minimum number     18
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima     18    19 dist=   4.851     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.1286 Dev= 1.34% S= 4.43 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.23

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     592 steps. Energy=    -532.4532641       time=       1.44
 Minus side of path:                     585 steps. Energy=    -532.2091826       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4532641 0.26250         -532.1907646 0.18418E-01     -532.2091826   4.544   4.352  14.600   7.329
        Known (#18)                                             Known (#19)
 Unconnected minimum 19 found its way to F set.

 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     55 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     80 steps, energy/image=    -523.9228836     RMS=.8960467737     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima      1    19 dist=   7.685     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.7401 Dev= 2.99% S= 6.83 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   6.81

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     554 steps. Energy=    -530.9459589       time=       1.32
 Minus side of path:                     699 steps. Energy=    -532.2091826       time=       1.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9459589 0.15339         -530.7925703  1.4166         -532.2091826   8.558   5.458  18.968   5.641
        Known (#1)                                              Known (#19)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  15     -530.9459589 0.15339        -530.7925703  1.4166        -532.2091826   8.558   5.458  18.968   5.641
  14     -532.2091826 0.18418E-01    -532.1907646 0.26250        -532.4532641   4.544   4.352  14.600   7.329
  12     -532.4532641  6.8333        -525.6199872  3.1031        -528.7230527   6.525   5.003  21.535   4.969
   9     -528.7230527 0.94644E-01    -528.6284083  4.8924        -533.5208043   8.042   7.823  12.306   8.695
   7     -533.5208043  4.7581        -528.7626965 0.97356        -529.7362614  11.812  10.005  11.381   9.402
   5     -529.7362614  4.1847        -525.5515472  4.3058        -529.8573094  19.698  10.421  13.993   7.647
   6     -529.8573094  8.8083        -521.0489871  8.6873        -529.7362614   3.550   2.763  35.953   2.976

 Number of TS in the path       =      7
 Number of cycles               =     10

 Elapsed time=                               224.11
 OPTIM> # of energy calls=                         26 time=           0.05 %=  0.0
 OPTIM> # of energy+gradient calls=             69228 time=         139.80 %= 62.4
 OPTIM> # of energy+gradient+Hessian calls=       724 time=          40.77 %= 18.2
