
 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 22:14:14
  [-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=    -532.9691188     RMS force=    0.9803809450E-06
 OPTIM> Final energy  =    -528.8862887     RMS force=    0.8585410414E-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      86.48951374    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     6181.1    
 decide> The unconnected minima in the chain and their distances are:
     2       18.27     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=    60
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    392 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    417 steps, energy/image=    -507.9639720     RMS=1.182676011     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   31.92     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 315 RMS= 0.1914 Dev= 3.45% S= 30.20 time= 5.81
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):        118
 Converged to TS (number of iterations):         48
 DNEB run yielded 2 true transition state(s) time=  18.60

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     667 steps. Energy=    -533.3399551       time=       1.74
 Minus side of path:                     690 steps. Energy=    -534.3859111       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3399551  1.9723         -531.3676080  3.0183         -534.3859111  21.200  19.344   4.072  26.277
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms     2    6 from     0.20285E-01 to     0.29832E-01 ref=     2.4129    
 checkperc> Increasing con cutoff atoms     3    6 from     0.21142E-01 to     0.34016E-01 ref=     2.4074    
 checkperc> Increasing con cutoff atoms     3    7 from     0.21366E-01 to     0.28130E-01 ref=     2.4034    
 checkperc> Increasing con cutoff atoms     4    7 from     0.19343E-01 to     0.31570E-01 ref=     2.4145    
 checkperc> Increasing con cutoff atoms     4    8 from     0.34272E-01 to     0.63420E-01 ref=     2.7023    
 checkperc> Increasing con cutoff atoms    30   31 from     0.11482E-01 to     0.12778E-01 ref=     2.1389    
 checkperc> Increasing con cutoff atoms    84   88 from     0.34698E-01 to     0.36023E-01 ref=     2.5178    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     811 steps. Energy=    -530.5852566       time=       2.23
 Minus side of path:                     729 steps. Energy=    -533.5989010       time=       1.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5852566  2.0251         -528.5601267  5.0388         -533.5989010  22.390  12.125   3.166  33.800
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     4426.0    
 decide> The unconnected minima in the chain and their distances are:
     2        6.27     5     6       16.00     1 
 

 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=   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=    -521.2755680     RMS=.4486773081     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   8.349     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.7035 Dev= 0.66% S= 7.78 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   6.37

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     638 steps. Energy=    -528.8435333       time=       1.66
 Minus side of path:                     931 steps. Energy=    -533.1502462       time=       2.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.8435333  3.4120         -525.4315470  7.7187         -533.1502462  13.353   7.573  11.818   9.054
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    45   50 from     0.11412E-01 to     0.11428E-01 ref=     2.4588    
 checkperc> Increasing con cutoff atoms    45   51 from     0.39300E-01 to     0.39608E-01 ref=     2.6136    
 checkperc> Increasing con cutoff atoms    48   51 from     0.15637E-01 to     0.15758E-01 ref=     2.0285    
 checkperc> Increasing con cutoff atoms    49   51 from     0.77608E-02 to     0.78172E-02 ref=     3.1099    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S 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=    89
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    95
 intlbfgs> switch on true potential at step   1051 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1076 steps, energy/image=    -510.5364379     RMS=1.707465305     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   22.74     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 210 RMS= 0.2112 Dev= 1.73% S= 25.21 time= 2.60
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=  10.12

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     662 steps. Energy=    -531.3040510       time=       1.70
 Minus side of path:                     641 steps. Energy=    -531.2983789       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3040510  2.7195         -528.5845439  2.7138         -531.2983789  16.960  10.171  15.613   6.853
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 10 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     7364.1    
 decide> The unconnected minima in the chain and their distances are:
     2        4.01     7     7       19.31     1 
 

 tryconnect> Interpolation for minima 2_F and 7_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   104
 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=    -523.4108843     RMS=.2560522730     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   4.964     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.1780 Dev= 0.75% S= 4.19 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.06

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     600 steps. Energy=    -528.8862887       time=       1.68
 Minus side of path:                     596 steps. Energy=    -528.8435333       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.8862887 0.94551E-01     -528.7917380 0.51795E-01     -528.8435333   4.383   4.007  27.121   3.945
        Known (#2)                                              Known (#7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 7_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    60
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    307 fraction=    0.990000 images=     4 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    332 steps, energy/image=    -509.5717970     RMS=3.358813626     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   30.80     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 315 RMS= 0.1977 Dev= 2.01% S= 27.91 time= 5.84
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        124
 DNEB run yielded 1 true transition state(s) time=  14.12

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     685 steps. Energy=    -533.2503400       time=       2.30
 Minus side of path:                     726 steps. Energy=    -533.0607943       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2503400  3.0570         -530.1933023  2.8675         -533.0607943  16.471  10.967  12.539   8.534
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms     1    6 from     0.34086E-02 to     0.37912E-02 ref=     2.1145    
 checkperc> Increasing con cutoff atoms     1    8 from     0.14100E-01 to     0.14869E-01 ref=     2.4881    
 checkperc> Increasing con cutoff atoms     2    6 from     0.29832E-01 to     0.31256E-01 ref=     2.4129    
 checkperc> Increasing con cutoff atoms     3    6 from     0.34016E-01 to     0.35956E-01 ref=     2.4074    
 checkperc> Increasing con cutoff atoms     3    7 from     0.28130E-01 to     0.29156E-01 ref=     2.4034    
 checkperc> Increasing con cutoff atoms     4    7 from     0.31570E-01 to     0.35129E-01 ref=     2.4145    
 checkperc> Increasing con cutoff atoms     4    8 from     0.63420E-01 to     0.64386E-01 ref=     2.7023    
 checkperc> Increasing con cutoff atoms     5    9 from     0.10213E-01 to     0.12827E-01 ref=     2.3950    
 checkperc> Increasing con cutoff atoms    26   30 from     0.10999E-01 to     0.12699E-01 ref=     2.1542    
 checkperc> Increasing con cutoff atoms    42   44 from     0.18797E-02 to     0.18881E-02 ref=     1.0902    
 checkperc> Increasing con cutoff atoms    88   89 from     0.12983E-02 to     0.13463E-02 ref=     1.0891    
 checkperc> Increasing con cutoff atoms    23   25 from     0.67628E-02 to     0.68917E-02 ref=     3.1354    
 checkperc> Increasing con cutoff atoms    26   27 from     0.19303E-02 to     0.19333E-02 ref=     1.0899    
 checkperc> Increasing con cutoff atoms    88   89 from     0.13463E-02 to     0.13714E-02 ref=     1.0891    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     7589.6    
 decide> The unconnected minima in the chain and their distances are:
     8        5.86     5     5       19.39     1 
 

 tryconnect> Interpolation for minima 5_U 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=   101
 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=    -525.2716297     RMS=.5342551944     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   8.225     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.2671 Dev= 1.58% S= 6.56 time= 0.31
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   4.08

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     608 steps. Energy=    -533.2255430       time=       1.57
 Minus side of path:                     600 steps. Energy=    -530.5852566       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2255430  2.6995         -530.5260290 0.59228E-01     -530.5852566   6.552   4.373  22.286   4.801
        *NEW* (Placed in 13)                                    Known (#5)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    55
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    233 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    258 steps, energy/image=    -506.1696312     RMS=2.723707113     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   26.28     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 1.5101 Dev= 1.16% S= 29.79 time= 3.54
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   8.21

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     648 steps. Energy=    -531.7735756       time=       1.81
 Minus side of path:                     716 steps. Energy=    -532.9702270       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7735756  3.7526         -528.0210075  4.9492         -532.9702270  11.046   8.255  13.162   8.130
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 checkperc> Increasing con cutoff atoms    26   29 from     0.93582E-02 to     0.10487E-01 ref=     2.1596    
 checkperc> Increasing con cutoff atoms    85   87 from     0.10157E-01 to     0.10331E-01 ref=     3.1363    
 checkperc> Increasing con cutoff atoms    36   41 from     0.10827     to     0.11866     ref=     2.7109    
 checkperc> Increasing con cutoff atoms    40   41 from     0.15656E-02 to     0.15894E-02 ref=     1.0922    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 15 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     3145.1    
 decide> The unconnected minima in the chain and their distances are:
     8        3.68    13     6       12.15    15    14       10.80     1 
 

 tryconnect> Interpolation for minima 8_F and 13_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   104
 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=    -527.4820777     RMS=1.293234938     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      8    13 dist=   11.49     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 105 RMS= 0.5099 Dev= 3.17% S= 3.85 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.24

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     603 steps. Energy=    -533.2255430       time=       1.73
 Minus side of path:                     567 steps. Energy=    -533.1502462       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2255430 0.10473         -533.1208160 0.29430E-01     -533.1502462   3.961   3.685  28.738   3.723
        Known (#13)                                             Known (#8)
 Unconnected minimum 13 found its way to F set.

 tryconnect> Interpolation for minima 6_F and 15_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    88
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    164 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    189 steps, energy/image=    -520.7966367     RMS=.9886059695     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      6    15 dist=   18.35     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2127 Dev= 0.48% S= 18.70 time= 1.80
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.92

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     624 steps. Energy=    -533.4345408       time=       1.70
 Minus side of path:                     635 steps. Energy=    -533.5989010       time=       1.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4345408  5.3658         -528.0687876  5.5301         -533.5989010  19.181  10.562  13.400   7.985
        *NEW* (Placed in 16)                                    Known (#6)
 Unconnected minimum 16 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 14_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     38 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     63 steps, energy/image=    -525.3937860     RMS=.4640646717     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      1    14 dist=   15.74     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.2713 Dev= 1.98% S= 11.91 time= 1.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.79

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     577 steps. Energy=    -531.8641908       time=       1.39
 Minus side of path:                     612 steps. Energy=    -533.1316007       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8641908  1.3492         -530.5150088  2.6166         -533.1316007  10.891   9.440  11.869   9.015
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 18 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      3 missing connections, weight=     281.51    
 decide> The unconnected minima in the chain and their distances are:
    16        6.05    15    14        3.36    17    18        2.75     1 
 

 tryconnect> Interpolation for minima 15_U and 16_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -526.8992260     RMS=.3263421013     images=   3
 intlbfgs> First  minimum number     15
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima     15    16 dist=   11.59     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 0.1512 Dev= 0.91% S= 6.11 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.83

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     599 steps. Energy=    -533.4345408       time=       1.68
 Minus side of path:                     561 steps. Energy=    -532.9702270       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4345408 0.85988         -532.5746629 0.39556         -532.9702270   6.280   6.054   6.339  16.880
        Known (#16)                                             Known (#15)
 Unconnected minimum 15 found its way to F set.

 tryconnect> Interpolation for minima 14_F and 17_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=   104
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -524.4957898     RMS=4.192455930     images=   3
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima     14    17 dist=   11.39     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 0.5201 Dev= 7.98% S= 3.48 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.58

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     589 steps. Energy=    -531.7735756       time=       1.41
 Minus side of path:                     629 steps. Energy=    -531.8641908       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7735756 0.39026E-02     -531.7696730 0.94518E-01     -531.8641908   3.525   3.362  28.563   3.746
        Known (#14)                                             Known (#17)
 Unconnected minimum 17 found its way to F set.

 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=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -527.0341388     RMS=1.038470374     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima      1    18 dist=   3.518     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.6543 Dev= 1.49% S= 3.36 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   7.31

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     549 steps. Energy=    -533.1316007       time=       1.31
 Minus side of path:                     689 steps. Energy=    -535.5404266       time=       1.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1316007 0.19928         -532.9323193  2.6081         -535.5404266   6.757   6.144   9.986  10.715
        Known (#18)                                             *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 19 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     41.894    
 decide> The unconnected minima in the chain and their distances are:
    18        2.75     1 
 

 tryconnect> Interpolation for minima 1_S and 18_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=   106
 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=    -527.5135533     RMS=.2548964164     images=  14
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima      1    18 dist=   3.300     Attempts, images and iterations=     1     7   245
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 245 RMS= 2.2020 Dev= 9.41% S= 3.55 time= 3.52
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.23

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     595 steps. Energy=    -532.9691188       time=       1.47
 Minus side of path:                     597 steps. Energy=    -533.1316007       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9691188  8.3765         -524.5926534  8.5389         -533.1316007   3.222   2.755  52.689   2.031
        Known (#1)                                              Known (#18)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  15     -532.9691188  8.3765        -524.5926534  8.5389        -533.1316007   3.222   2.755  52.689   2.031
  11     -533.1316007  2.6166        -530.5150088  1.3492        -531.8641908  10.891   9.440  11.869   9.015
  13     -531.8641908 0.94518E-01    -531.7696730 0.39026E-02    -531.7735756   3.525   3.362  28.563   3.746
   8     -531.7735756  3.7526        -528.0210075  4.9492        -532.9702270  11.046   8.255  13.162   8.130
  12     -532.9702270 0.39556        -532.5746629 0.85988        -533.4345408   6.280   6.054   6.339  16.880
  10     -533.4345408  5.3658        -528.0687876  5.5301        -533.5989010  19.181  10.562  13.400   7.985
   2     -533.5989010  5.0388        -528.5601267  2.0251        -530.5852566  22.390  12.125   3.166  33.800
   7     -530.5852566 0.59228E-01    -530.5260290  2.6995        -533.2255430   6.552   4.373  22.286   4.801
   9     -533.2255430 0.10473        -533.1208160 0.29430E-01    -533.1502462   3.961   3.685  28.738   3.723
   3     -533.1502462  7.7187        -525.4315470  3.4120        -528.8435333  13.353   7.573  11.818   9.054
   5     -528.8435333 0.51795E-01    -528.7917380 0.94551E-01    -528.8862887   4.383   4.007  27.121   3.945

 Number of TS in the path       =     11
 Number of cycles               =      7

 Elapsed time=                               181.78
 OPTIM> # of energy calls=                         28 time=           0.06 %=  0.0
 OPTIM> # of energy+gradient calls=             45313 time=          91.73 %= 50.5
 OPTIM> # of energy+gradient+Hessian calls=       751 time=          43.55 %= 24.0
