
 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 22:10:43
  [-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 = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 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    218
 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=    25
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>  654 Cartesian coordinates will be optimised for  218 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=    -446.6567413     RMS force=    0.9321059315E-06
 OPTIM> Final energy  =    -446.0102023     RMS force=    0.9387920293E-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      401.8094248    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     9949.3    
 decide> The unconnected minima in the chain and their distances are:
     2       21.11     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=   150
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    283 fraction=    0.990000 images=     4 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    308 steps, energy/image=    -430.0693373     RMS=.4789536327     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   35.34     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant     0.9614210899    
 Double-ended search iterations= 350 RMS= 0.0684 Dev= 1.91% S= 31.61 time= 26.05
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=  41.74

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1538 steps. Energy=    -446.3065560       time=      18.00
 Minus side of path:                    1943 steps. Energy=    -449.0251467       time=      26.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.3065560  5.9783         -440.3282547  8.6969         -449.0251467  63.073  44.815   2.660  81.947
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     19899.    
 decide> The unconnected minima in the chain and their distances are:
     2       21.11     1 
 

 tryconnect> Interpolation for minima 1_S and 2_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=   150
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    180 fraction=    0.990000 images=    15 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    205 steps, energy/image=    -439.7291438     RMS=1.718879221     images=  16
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   43.54     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.1921616749    
 Double-ended search iterations= 805 RMS= 0.0214 Dev= 5.34% S= 40.98 time= 138.71
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=  35.16

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1446 steps. Energy=    -444.9719136       time=      16.61
 Minus side of path:                    1338 steps. Energy=    -446.0102023       time=      15.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.9719136 0.98157         -443.9903391  2.0199         -446.0102023  30.617  25.861   2.480  87.917
        *NEW* (Placed in 5)                                     Known (#2)
 checkperc> Increasing con cutoff atoms   137  156 from     0.23084E-01 to     0.26688E-01 ref=     2.1353    
 checkperc> Increasing con cutoff atoms   182  188 from     0.75501E-02 to     0.79642E-02 ref=     4.6846    
 checkperc> Increasing con cutoff atoms   185  187 from     0.13444E-02 to     0.15497E-02 ref=     1.4043    
 checkperc> Increasing con cutoff atoms   186  187 from     0.32078E-02 to     0.37065E-02 ref=     2.1649    
 checkperc> Increasing con cutoff atoms   186  188 from     0.97060E-02 to     0.10502E-01 ref=     2.4976    
 checkperc> Increasing con cutoff atoms   186  190 from     0.38350E-02 to     0.44649E-02 ref=     4.3091    
 checkperc> Increasing con cutoff atoms   186  193 from     0.36211E-02 to     0.36936E-02 ref=     3.4584    
 checkperc> Increasing con cutoff atoms   188  189 from     0.42402E-02 to     0.55124E-02 ref=     2.1614    
 checkperc> Increasing con cutoff atoms   188  190 from     0.74906E-02 to     0.86797E-02 ref=     2.4862    
 checkperc> Increasing con cutoff atoms   188  191 from     0.30938E-02 to     0.48672E-02 ref=     3.4231    
 checkperc> Increasing con cutoff atoms   188  193 from     0.70615E-02 to     0.82873E-02 ref=     3.9420    
 checkperc> Increasing con cutoff atoms   189  191 from     0.82330E-03 to     0.10234E-02 ref=     1.4089    
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     11276.    
 decide> The unconnected minima in the chain and their distances are:
     5       22.10     1 
 

 tryconnect> Interpolation for minima 1_S and 5_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   164
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    240 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    265 steps, energy/image=    -431.8351367     RMS=1.552968280     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   31.32     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1119 Dev= 2.20% S= 30.14 time= 21.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=  49.87

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1330 steps. Energy=    -446.9824477       time=      14.43
 Minus side of path:                    1305 steps. Energy=    -446.6567413       time=      14.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.9824477 0.79446         -446.1879912 0.46875         -446.6567413  19.893   9.570   4.201  51.897
        *NEW* (Placed in 6)                                     Known (#1)
 checkperc> Increasing con cutoff atoms   132  135 from     0.13868E-01 to     0.14018E-01 ref=     2.0089    
 checkperc> Increasing con cutoff atoms   137  156 from     0.26688E-01 to     0.31449E-01 ref=     2.1353    
 checkperc> Increasing con cutoff atoms   156  158 from     0.30342E-02 to     0.32846E-02 ref=     1.3427    
 checkperc> Increasing con cutoff atoms   160  163 from     0.11581E-01 to     0.11600E-01 ref=     2.1629    
 checkperc> Increasing con cutoff atoms   179  188 from     0.10217E-01 to     0.11191E-01 ref=     5.3789    
 checkperc> Increasing con cutoff atoms   179  190 from     0.11944E-01 to     0.11960E-01 ref=     4.8056    
 checkperc> Increasing con cutoff atoms   180  182 from     0.20110E-02 to     0.20556E-02 ref=     1.3800    
 checkperc> Increasing con cutoff atoms   185  187 from     0.15497E-02 to     0.16155E-02 ref=     1.4043    
 checkperc> Increasing con cutoff atoms   185  188 from     0.48531E-02 to     0.50193E-02 ref=     2.1600    
 checkperc> Increasing con cutoff atoms   186  187 from     0.37065E-02 to     0.48156E-02 ref=     2.1649    
 checkperc> Increasing con cutoff atoms   186  188 from     0.10502E-01 to     0.12672E-01 ref=     2.4976    
 checkperc> Increasing con cutoff atoms   186  189 from     0.38785E-02 to     0.47096E-02 ref=     3.4148    
 checkperc> Increasing con cutoff atoms   186  190 from     0.44649E-02 to     0.55178E-02 ref=     4.3091    
 checkperc> Increasing con cutoff atoms   186  193 from     0.36936E-02 to     0.46151E-02 ref=     3.4584    
 checkperc> Increasing con cutoff atoms   187  191 from     0.15725E-02 to     0.15945E-02 ref=     2.4446    
 checkperc> Increasing con cutoff atoms   187  193 from     0.74984E-02 to     0.78366E-02 ref=     2.8598    
 checkperc> Increasing con cutoff atoms   188  189 from     0.55124E-02 to     0.66931E-02 ref=     2.1614    
 checkperc> Increasing con cutoff atoms   188  190 from     0.86797E-02 to     0.10026E-01 ref=     2.4862    
 checkperc> Increasing con cutoff atoms   188  191 from     0.48672E-02 to     0.60891E-02 ref=     3.4231    
 checkperc> Increasing con cutoff atoms   188  193 from     0.82873E-02 to     0.97773E-02 ref=     3.9420    
 checkperc> Increasing con cutoff atoms   189  191 from     0.10234E-02 to     0.11801E-02 ref=     1.4089    
 checkperc> Increasing con cutoff atoms   189  193 from     0.49989E-02 to     0.53671E-02 ref=     2.4616    
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     6233.3    
 decide> The unconnected minima in the chain and their distances are:
     5       18.04     6 
 

 tryconnect> Interpolation for minima 5_F 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=   201
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   218
 intlbfgs> Backtracking      2 steps, current active atoms=   218
 intlbfgs> switch on true potential at step    708 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    733 steps, energy/image=    -429.1483383     RMS=1.719297800     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      5     6 dist=   25.12     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1261 Dev= 3.19% S= 27.29 time= 12.85
 Following    1 images are candidates for TS:    6  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 116.89
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     12385.    
 decide> The unconnected minima in the chain and their distances are:
     5       21.32     3     3       13.62     6 
 

 tryconnect> Interpolation for minima 3_U and 5_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   197
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     75 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    100 steps, energy/image=    -437.7981767     RMS=.3489008053     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   26.02     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1063 Dev= 1.06% S= 25.04 time= 12.76
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):        101
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 178.59
 isnewts> transition state is the same as number        3 energy=     -446.1879911904
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1342 steps. Energy=    -446.9824477       time=      14.09
 Minus side of path:                    1333 steps. Energy=    -446.6567413       time=      13.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.9824477 0.79446         -446.1879912 0.46875         -446.6567413  19.893   9.570   4.200  51.910
        Known (#6)                                              Known (#1)
 Alternative path found between members of the S set.

 tryconnect> Interpolation for minima 3_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=   182
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     37 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     62 steps, energy/image=    -424.9693225     RMS=5.336072345     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   19.01     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 175 RMS= 0.1580 Dev= 0.95% S= 13.89 time= 6.53
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=  32.76
 isnewts> transition state is the same as number        3 energy=     -446.1879911906
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     12467.    
 decide> The unconnected minima in the chain and their distances are:
     5       18.04     6 
 

 tryconnect> Interpolation for minima 5_F and 6_S 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=   201
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    137 fraction=    0.990000 images=    15 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    162 steps, energy/image=    -437.5653207     RMS=.9901797670E-01 images=  15
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      5     6 dist=   27.23     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 805 RMS= 0.0206 Dev= 5.03% S= 31.09 time= 137.44
 Following    2 images are candidates for TS:    7   12  
 Converged to TS (number of iterations):         74
 Converged to TS (number of iterations):         61
 DNEB run yielded 2 true transition state(s) time=  81.38
 isnewts> transition state is the same as number        5 energy=     -443.6851871616
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1352 steps. Energy=    -446.1113817       time=      14.24
 Minus side of path:                    1325 steps. Energy=    -444.9719136       time=      13.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.1113817  2.4262         -443.6851871  1.2867         -444.9719136  23.683  20.878  24.351   8.953
        *NEW* (Placed in 7)                                     Known (#5)
 Unconnected minimum 7 found its way to F set.

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     282 steps. Energy=    -443.6851871       time=       2.17
 Minus side of path:                    1376 steps. Energy=    -446.1113817       time=      14.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -443.6851871-0.71540E-07     -443.6851872  2.4262         -446.1113817  13.432  13.431  24.557   8.877
        *NEW* (Placed in 8)                                     Known (#7)
 checkperc> Increasing con cutoff atoms   134  138 from     0.29900E-01 to     0.31460E-01 ref=     2.4547    
 checkperc> Increasing con cutoff atoms   138  142 from     0.23084E-01 to     0.24805E-01 ref=     2.5452    
 checkperc> Increasing con cutoff atoms   138  143 from     0.47449E-01 to     0.49151E-01 ref=     2.8741    
 checkperc> Increasing con cutoff atoms   138  144 from     0.14562E-01 to     0.14816E-01 ref=     3.6946    
 checkperc> Increasing con cutoff atoms   141  142 from     0.24914E-02 to     0.25278E-02 ref=     1.3524    
 checkperc> Increasing con cutoff atoms   145  155 from     0.85714E-02 to     0.87290E-02 ref=     3.2096    
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2853.9    
 decide> The unconnected minima in the chain and their distances are:
     7       14.17     6 
 

 tryconnect> Interpolation for minima 6_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=   189
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     41 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     66 steps, energy/image=    -412.9537742     RMS=13.73571388     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      6     7 dist=   21.71     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 210 RMS= 0.0240 Dev= 0.15% S= 14.46 time= 9.41
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=  41.57

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1314 steps. Energy=    -446.9824477       time=      13.64
 Minus side of path:                    1380 steps. Energy=    -446.1113817       time=      14.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.9824477  1.0254         -445.9570136 0.15437         -446.1113817  25.512  14.230   8.243  26.447
        Known (#6)                                              Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -446.6567413 0.46875        -446.1879912 0.79446        -446.9824477  19.893   9.570   4.201  51.897
   7     -446.9824477  1.0254        -445.9570136 0.15437        -446.1113817  25.512  14.230   8.243  26.447
   5     -446.1113817  2.4262        -443.6851871  1.2867        -444.9719136  23.683  20.878  24.351   8.953
   2     -444.9719136 0.98157        -443.9903391  2.0199        -446.0102023  30.617  25.861   2.480  87.917

 Number of TS in the path       =      4
 Number of cycles               =      7

 Elapsed time=                              1163.82
 OPTIM> # of energy calls=                         16 time=           0.12 %=  0.0
 OPTIM> # of energy+gradient calls=             83390 time=         614.74 %= 52.8
 OPTIM> # of energy+gradient+Hessian calls=      1047 time=         285.59 %= 24.5
