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

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

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

| Run on 05/28/2012 at 09:27:48
  [-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=    -526.9342646     RMS force=    0.9100655818E-06
 OPTIM> Final energy  =    -533.0074677     RMS force=    0.9839298044E-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      83.43004489    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     32783.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.92     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> switch on true potential at step    523 fraction=    0.990000 images=     4 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    548 steps, energy/image=    -504.8150580     RMS=1.527514633     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   44.88     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 455 RMS= 0.2120 Dev= 5.31% S= 44.14 time= 12.07
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):         86
 Converged to TS (number of iterations):        109
 DNEB run yielded 2 true transition state(s) time=  18.36

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     652 steps. Energy=    -526.8964040       time=       1.60
 Minus side of path:                     616 steps. Energy=    -527.2133060       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -526.8964040 0.85921E-01     -526.8104833 0.40282         -527.2133060   6.644   5.773   1.971  54.280
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms     9   10 from     0.49019E-02 to     0.50369E-02 ref=     2.2523    
 checkperc> Increasing con cutoff atoms    51   52 from     0.87231E-02 to     0.89809E-02 ref=     1.7607    
 checkperc> Increasing con cutoff atoms    55   59 from     0.44555E-01 to     0.46023E-01 ref=     2.4544    
 checkperc> Increasing con cutoff atoms    57   60 from     0.19383E-01 to     0.23883E-01 ref=     2.1568    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     816 steps. Energy=    -533.0074677       time=       2.10
 Minus side of path:                     640 steps. Energy=    -530.2236567       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0074677  2.7872         -530.2202993 0.33574E-02     -530.2236567  19.120  18.819   2.627  40.730
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    55   57 from     0.60751E-02 to     0.68900E-02 ref=     1.4718    
 checkperc> Increasing con cutoff atoms    57   58 from     0.97030E-03 to     0.10774E-02 ref=     1.0919    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     19632.    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91     5     6       26.41     3     4        4.85     1 
 

 checkpair> Energies of the minima in the pair     2    5 are the same - checking distance ...

 tryconnect> Interpolation for minima 2_F and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    99
 intlbfgs> switch on true potential at step    849 fraction=    0.990000 images=     2 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    874 steps, energy/image=    -521.0863376     RMS=.9670767259     images=   2
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   15.42     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4415 Dev= 1.55% S= 16.66 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.03

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     785 steps. Energy=    -533.0074677       time=       1.98
 Minus side of path:                     739 steps. Energy=    -533.0586025       time=       1.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0074677  3.4036         -529.6038542  3.4547         -533.0586025  27.446  10.620  13.555   7.894
        Known (#2)                                              *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms   101  102 from     0.15984E-02 to     0.18619E-02 ref=     1.0799    
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 3_U and 6_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    48
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    79
 intlbfgs> Backtracking      2 steps, current active atoms=    79
 intlbfgs> Backtracking      3 steps, current active atoms=    92
 intlbfgs> Backtracking      4 steps, current active atoms=    95
 intlbfgs> Backtracking      5 steps, current active atoms=   102
 intlbfgs> Backtracking      6 steps, current active atoms=    98
 intlbfgs> Backtracking      7 steps, current active atoms=   102
 intlbfgs> Backtracking      8 steps, current active atoms=   103
 intlbfgs> Backtracking      9 steps, current active atoms=   101
 intlbfgs> Backtracking     10 steps, current active atoms=   106
 intlbfgs> Backtracking     11 steps, current active atoms=   103
 intlbfgs> Backtracking     12 steps, current active atoms=   107
 intlbfgs> Backtracking     13 steps, current active atoms=    97
 intlbfgs> Backtracking     14 steps, current active atoms=   106
 intlbfgs> switch on true potential at step   7303 fraction=    0.990000 images=     3 time=       3.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   7328 steps, energy/image=    -318.2087605     RMS=19.06199465     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   33.14     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 315 RMS= 0.2120 Dev= 1.83% S= 32.63 time= 5.76
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.25

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     644 steps. Energy=    -526.8964040       time=       1.58
 Minus side of path:                     912 steps. Energy=    -530.9005886       time=       2.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -526.8964040 0.37376         -526.5226426  4.3779         -530.9005886  25.590  22.293   3.427  31.223
        Known (#3)                                              *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    38   42 from     0.31959E-01 to     0.41165E-01 ref=     2.4554    
 checkperc> Increasing con cutoff atoms    40   45 from     0.41797E-01 to     0.45035E-01 ref=     2.6022    
 checkperc> Increasing con cutoff atoms    43   45 from     0.19553E-01 to     0.19699E-01 ref=     2.1522    
 checkperc> Increasing con cutoff atoms    57   74 from     0.36040E-01 to     0.37823E-01 ref=     3.8624    
 checkperc> Increasing con cutoff atoms    71   72 from     0.13987E-01 to     0.16221E-01 ref=     2.2495    
 checkperc> Increasing con cutoff atoms    71   74 from     0.56473E-01 to     0.59489E-01 ref=     2.8475    
 checkperc> Increasing con cutoff atoms    72   74 from     0.62975E-02 to     0.63119E-02 ref=     1.4722    
 checkperc> Increasing con cutoff atoms    78   79 from     0.16280E-01 to     0.20882E-01 ref=     2.1413    
 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=   101
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     30 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     55 steps, energy/image=    -521.4280051     RMS=.1240606191     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   6.001     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.3494 Dev= 1.16% S= 4.99 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.95

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     656 steps. Energy=    -526.9342646       time=       1.61
 Minus side of path:                     622 steps. Energy=    -527.2133060       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -526.9342646 0.39318         -526.5410875 0.67222         -527.2133060   5.805   4.851   8.697  12.303
        Known (#1)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     2158.9    
 decide> The unconnected minima in the chain and their distances are:
     7        3.72     5     6       12.81     8 
 

 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=   104
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -522.0184092     RMS=7.539662386     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   12.29     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 1.3516 Dev= 5.99% S= 4.34 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.80

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     668 steps. Energy=    -533.0520041       time=       1.63
 Minus side of path:                     645 steps. Energy=    -533.0074677       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0520041 0.58792E-01     -532.9932117 0.14256E-01     -533.0074677   3.970   3.611  32.063   3.337
        *NEW* (Placed in 9)                                     Known (#5)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 6_U and 8_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=    54
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     54 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     79 steps, energy/image=    -504.2392340     RMS=12.62495535     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      6     8 dist=   19.57     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.0851 Dev= 0.58% S= 13.09 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.40

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     975 steps. Energy=    -533.1202614       time=       2.62
 Minus side of path:                     609 steps. Energy=    -530.9005886       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1202614  2.8109         -530.3093708 0.59122         -530.9005886  13.191  11.986   4.238  25.246
        *NEW* (Placed in 10)                                    Known (#8)
 checkperc> Increasing con cutoff atoms    11   12 from     0.86797E-02 to     0.87589E-02 ref=     2.1327    
 checkperc> Increasing con cutoff atoms    62   64 from     0.15725E-02 to     0.15974E-02 ref=     1.0895    
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2729.1    
 decide> The unconnected minima in the chain and their distances are:
     7       13.96     8 
 

 tryconnect> Interpolation for minima 7_F and 8_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=    46
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     75 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    100 steps, energy/image=    -523.0366756     RMS=.9981199711     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      7     8 dist=   17.62     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 175 RMS= 0.1577 Dev= 1.41% S= 14.73 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.23

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     811 steps. Energy=    -531.9304685       time=       2.14
 Minus side of path:                     645 steps. Energy=    -533.0586025       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9304685  1.1808         -530.7497041  2.3089         -533.0586025  20.212   9.988   2.959  36.156
        *NEW* (Placed in 11)                                    Known (#7)
 checkperc> Increasing con cutoff atoms    12   15 from     0.12896E-01 to     0.13373E-01 ref=     2.1608    
 checkperc> Increasing con cutoff atoms    19   20 from     0.41538E-02 to     0.43950E-02 ref=     1.0123    
 checkperc> Increasing con cutoff atoms    74   78 from     0.18443E-01 to     0.19006E-01 ref=     2.1645    
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     3475.2    
 decide> The unconnected minima in the chain and their distances are:
     7        3.72     5     5       14.98     8 
 

 tryconnect> Interpolation for minima 5_U and 7_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=   104
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -527.5816374     RMS=.7236390374     images=  15
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   5.219     Attempts, images and iterations=     1    12   420
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 420 RMS= 0.0671 Dev= 5.02% S= 5.37 time= 10.23
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.58

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     660 steps. Energy=    -533.0074677       time=       1.64
 Minus side of path:                     658 steps. Energy=    -533.0586025       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0074677  8.7320         -524.2754757  8.7831         -533.0586025   4.170   3.721  12.943   8.267
        Known (#5)                                              Known (#7)
 Unconnected minimum 5 found its way to F set.

 tryconnect> Interpolation for minima 5_F and 8_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=    45
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     63 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     88 steps, energy/image=    -471.6660256     RMS=38.58874553     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   21.84     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 210 RMS= 0.0778 Dev= 1.33% S= 15.52 time= 2.55
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.28
 isnewts> transition state is the same as number        7 energy=     -530.3093708367
 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:                     871 steps. Energy=    -533.1089613       time=       2.32
 Minus side of path:                     591 steps. Energy=    -530.9005886       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1089613  2.7996         -530.3093708 0.59122         -530.9005886  14.465  13.166   4.608  23.220
        *NEW* (Placed in 12)                                    Known (#8)
 checkperc> Increasing con cutoff atoms    11   12 from     0.87589E-02 to     0.10696E-01 ref=     2.1327    
 checkperc> Increasing con cutoff atoms    62   64 from     0.15974E-02 to     0.15991E-02 ref=     1.0895    
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     3435.3    
 decide> The unconnected minima in the chain and their distances are:
     9       15.07     8 
 

 tryconnect> Interpolation for minima 8_S and 9_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=    45
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     64 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     89 steps, energy/image=    -522.6819010     RMS=.4970863592     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      8     9 dist=   18.61     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 175 RMS= 0.1533 Dev= 0.99% S= 15.53 time= 1.78
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.48
 isnewts> transition state is the same as number        7 energy=     -530.3093708368
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     3807.4    
 decide> The unconnected minima in the chain and their distances are:
     6       15.60    10 
 

 tryconnect> Interpolation for minima 6_F and 10_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=    52
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     76 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    101 steps, energy/image=    -524.1708283     RMS=.3826076382     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      6    10 dist=   20.10     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 210 RMS= 0.1107 Dev= 0.96% S= 16.12 time= 2.56
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         96
 DNEB run yielded 1 true transition state(s) time=   9.92

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     838 steps. Energy=    -533.1089613       time=       2.16
 Minus side of path:                     729 steps. Energy=    -533.0074677       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1089613  1.4660         -531.6430079  1.3645         -533.0074677  23.659  19.826   3.473  30.806
        Known (#12)                                             Known (#5)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -526.9342646 0.39318        -526.5410875 0.67222        -527.2133060   5.805   4.851   8.697  12.303
   1     -527.2133060 0.40282        -526.8104833 0.85921E-01    -526.8964040   6.644   5.773   1.971  54.280
   4     -526.8964040 0.37376        -526.5226426  4.3779        -530.9005886  25.590  22.293   3.427  31.223
  10     -530.9005886 0.59122        -530.3093708  2.7996        -533.1089613  14.465  13.166   4.608  23.220
  11     -533.1089613  1.4660        -531.6430079  1.3645        -533.0074677  23.659  19.826   3.473  30.806
   9     -533.0074677  8.7320        -524.2754757  8.7831        -533.0586025   4.170   3.721  12.943   8.267
   3     -533.0586025  3.4547        -529.6038542  3.4036        -533.0074677  27.446  10.620  13.555   7.894

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

 Elapsed time=                               155.02
 OPTIM> # of energy calls=                         22 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=             45475 time=          90.40 %= 58.3
 OPTIM> # of energy+gradient+Hessian calls=       583 time=          31.30 %= 20.2
