
 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 22:16:42
  [-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=    -535.1624428     RMS force=    0.9817234754E-06
 OPTIM> Final energy  =    -526.7862144     RMS force=    0.8677893138E-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      33.22944325    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     24058.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.84     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=    25
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    470 fraction=    0.990000 images=     4 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    495 steps, energy/image=    -326.3485805     RMS=23.68595788     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   40.20     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.4855829818    
 Double-ended search iterations= 420 RMS= 0.1187 Dev= 2.87% S= 39.70 time= 10.66
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   5.64

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     880 steps. Energy=    -530.6392308       time=       3.00
 Minus side of path:                     920 steps. Energy=    -534.5138006       time=       3.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.6392308  5.1526         -525.4866667  9.0271         -534.5138006  31.507  27.892   2.079  51.464
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms     6    8 from     0.74743E-02 to     0.78370E-02 ref=     2.1376    
 checkperc> Increasing con cutoff atoms     7    8 from     0.79066E-02 to     0.81258E-02 ref=     2.1370    
 checkperc> Increasing con cutoff atoms    15   22 from     0.10655E-01 to     0.13046E-01 ref=     3.4898    
 checkperc> Increasing con cutoff atoms    39   40 from     0.13509E-01 to     0.14249E-01 ref=     2.1369    
 checkperc> Increasing con cutoff atoms    42   53 from     0.45833E-01 to     0.47571E-01 ref=     2.5561    
 checkperc> Increasing con cutoff atoms    65   67 from     0.12298E-02 to     0.12655E-02 ref=     1.3185    
 checkperc> Increasing con cutoff atoms    65   69 from     0.33526E-02 to     0.46161E-02 ref=     2.0270    
 checkperc> Increasing con cutoff atoms    67   69 from     0.39116E-02 to     0.40982E-02 ref=     1.0133    
 checkperc> Increasing con cutoff atoms   101  102 from     0.16154E-02 to     0.22247E-02 ref=     1.0799    
 checkperc> Increasing con cutoff atoms     1    3 from     0.17075E-02 to     0.19039E-02 ref=     1.0097    
 checkperc> Increasing con cutoff atoms     1    8 from     0.12374E-01 to     0.12787E-01 ref=     2.4907    
 checkperc> Increasing con cutoff atoms     2    3 from     0.26982E-02 to     0.29904E-02 ref=     1.6369    
 checkperc> Increasing con cutoff atoms    12   15 from     0.13284E-01 to     0.14822E-01 ref=     2.1598    
 checkperc> Increasing con cutoff atoms    12   24 from     0.19306E-01 to     0.24840E-01 ref=     2.4623    
 checkperc> Increasing con cutoff atoms    12   25 from     0.47518E-01 to     0.53701E-01 ref=     2.5607    
 checkperc> Increasing con cutoff atoms    12   26 from     0.13375E-01 to     0.14434E-01 ref=     3.8712    
 checkperc> Increasing con cutoff atoms    13   14 from     0.10922E-01 to     0.13948E-01 ref=     2.1485    
 checkperc> Increasing con cutoff atoms    13   16 from     0.13428E-01 to     0.13679E-01 ref=     3.0447    
 checkperc> Increasing con cutoff atoms    13   24 from     0.65105E-01 to     0.79063E-01 ref=     2.5366    
 checkperc> Increasing con cutoff atoms    13   25 from     0.12202     to     0.14484     ref=     2.2198    
 checkperc> Increasing con cutoff atoms    13   26 from     0.56408E-01 to     0.72717E-01 ref=     3.9930    
 checkperc> Increasing con cutoff atoms    13   28 from     0.11412     to     0.16212     ref=     4.6482    
 checkperc> Increasing con cutoff atoms    55   58 from     0.15305E-01 to     0.16511E-01 ref=     2.0986    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     6320.5    
 decide> The unconnected minima in the chain and their distances are:
     2       10.52     3     4       17.25     1 
 

 tryconnect> Interpolation for minima 2_F and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    91
 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=    -505.2226217     RMS=11.15943239     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   18.45     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 175 RMS= 0.1635 Dev= 1.08% S= 11.58 time= 1.89
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   6.04
 isnewts> transition state is the same as number        1 energy=     -525.4866666953
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     926 steps. Energy=    -534.5138006       time=       3.11
 Minus side of path:                     835 steps. Energy=    -530.6392308       time=       2.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5138006  9.0271         -525.4866667  5.1526         -530.6392308  31.520  27.902   2.069  51.705
        Known (#4)                                              Known (#3)
 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=    57
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     89 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    114 steps, energy/image=    -456.6074109     RMS=30.85673016     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   24.43     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 245 RMS= 0.5285 Dev= 1.04% S= 18.87 time= 3.68
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   3.03

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     591 steps. Energy=    -534.7886123       time=       1.43
 Minus side of path:                     689 steps. Energy=    -535.1624428       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7886123  4.4457         -530.3429598  4.8195         -535.1624428  12.064  10.547   3.245  32.976
        *NEW* (Placed in 5)                                     Known (#1)
 checkperc> Increasing con cutoff atoms     1    8 from     0.12787E-01 to     0.13385E-01 ref=     2.4907    
 checkperc> Increasing con cutoff atoms     2    3 from     0.29904E-02 to     0.32997E-02 ref=     1.6369    
 checkperc> Increasing con cutoff atoms     3    6 from     0.36325E-02 to     0.38362E-02 ref=     2.9550    
 checkperc> Increasing con cutoff atoms    13   36 from     0.14839     to     0.15762     ref=     4.9106    
 checkperc> Increasing con cutoff atoms    14   17 from     0.44127E-02 to     0.53913E-02 ref=     1.5291    
 checkperc> Increasing con cutoff atoms    14   18 from     0.18173E-01 to     0.21475E-01 ref=     2.4136    
 checkperc> Increasing con cutoff atoms    16   17 from     0.13111E-01 to     0.13152E-01 ref=     2.1452    
 checkperc> Increasing con cutoff atoms    17   18 from     0.19324E-02 to     0.21029E-02 ref=     1.2257    
 checkperc> Increasing con cutoff atoms    55   58 from     0.16511E-01 to     0.17899E-01 ref=     2.0986    
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     3107.5    
 decide> The unconnected minima in the chain and their distances are:
     2       10.52     3     4        9.15     5 
 

 tryconnect> Interpolation for minima 2_F and 3_U using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    91
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     22 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     47 steps, energy/image=    -510.0209283     RMS=3.881801538     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   20.67     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 805 RMS= 0.0392 Dev= 8.77% S= 18.72 time= 37.65
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   4.25
 isnewts> transition state is the same as number        1 energy=     -525.4866666952
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> Interpolation for minima 4_U and 5_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=    92
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -519.4917498     RMS=7.028082649     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   15.66     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.0682 Dev= 1.12% S= 9.24 time= 1.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.11

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     605 steps. Energy=    -534.7886123       time=       1.48
 Minus side of path:                     565 steps. Energy=    -534.6967899       time=       1.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7886123 0.10450         -534.6841153 0.12675E-01     -534.6967899   2.420   2.346  29.278   3.655
        Known (#5)                                              *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    12   15 from     0.14822E-01 to     0.14958E-01 ref=     2.1598    
 checkperc> Increasing con cutoff atoms    12   26 from     0.14434E-01 to     0.14452E-01 ref=     3.8712    
 checkperc> Increasing con cutoff atoms    55   58 from     0.17899E-01 to     0.18311E-01 ref=     2.0986    
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     22237.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.83     4     4        8.54     6 
 

 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=    13
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    169 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    194 steps, energy/image=    -457.7699899     RMS=10.87321074     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   32.92     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0621 Dev= 0.87% S= 30.12 time= 5.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.91

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     594 steps. Energy=    -526.7862144       time=       1.43
 Minus side of path:                    1281 steps. Energy=    -534.8717710       time=       3.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -526.7862144 0.75451E-01     -526.7107639  8.1610         -534.8717710  31.983  29.904   2.278  46.965
        Known (#2)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 4_U and 6_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=    94
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     21 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     46 steps, energy/image=    -513.2217776     RMS=16.14363264     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      4     6 dist=   15.25     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 140 RMS= 0.0708 Dev= 1.02% S= 8.60 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.51

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     600 steps. Energy=    -534.6967899       time=       1.44
 Minus side of path:                     557 steps. Energy=    -534.5138006       time=       1.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6967899 0.32363         -534.3731594 0.14064         -534.5138006   8.697   8.541   5.553  19.267
        Known (#6)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     884.60    
 decide> The unconnected minima in the chain and their distances are:
     7        9.59     1 
 

 tryconnect> Interpolation for minima 1_S and 7_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    90
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     51 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     76 steps, energy/image=    -526.9449475     RMS=.4660644902     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   12.88     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.2146 Dev= 1.33% S= 10.25 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.21

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     716 steps. Energy=    -535.1624428       time=       1.78
 Minus side of path:                     636 steps. Energy=    -534.8717710       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.1624428  4.1806         -530.9818367  3.8899         -534.8717710  14.399   9.628   6.431  16.638
        Known (#1)                                              Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -535.1624428  4.1806        -530.9818367  3.8899        -534.8717710  14.399   9.628   6.431  16.638
   5     -534.8717710  8.1610        -526.7107639 0.75451E-01    -526.7862144  31.983  29.904   2.278  46.965

 Number of TS in the path       =      2
 Number of cycles               =      5

 Elapsed time=                               130.88
 OPTIM> # of energy calls=                         16 time=           0.03 %=  0.0
 OPTIM> # of energy+gradient calls=             47370 time=          95.08 %= 72.7
 OPTIM> # of energy+gradient+Hessian calls=       250 time=          14.62 %= 11.2
