
 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 22:15:49
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    107
 keyword> Constraint potential parameters read from file congeom.dat
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  321 Cartesian coordinates will be optimised for  107 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -534.5118136     RMS force=    0.9573069748E-06
 OPTIM> Final energy  =    -535.5844042     RMS force=    0.8113606729E-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      95.14051407    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4310.6    
 decide> The unconnected minima in the chain and their distances are:
     2       16.18     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=    71
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    85
 intlbfgs> switch on true potential at step    581 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    606 steps, energy/image=    -512.1941114     RMS=1.522501444     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   22.99     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 210 RMS= 0.4799 Dev= 1.98% S= 24.32 time= 2.56
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.15

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     660 steps. Energy=    -536.1220238       time=       1.62
 Minus side of path:                     642 steps. Energy=    -535.5844042       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.1220238  7.0364         -529.0855979  6.4988         -535.5844042  15.424  10.111  14.705   7.276
        *NEW* (Placed in 3)                                     Known (#2)
 checkperc> Increasing con cutoff atoms    76   78 from     0.13230E-02 to     0.13278E-02 ref=     1.0899    
 checkperc> Increasing con cutoff atoms    76   84 from     0.48168E-01 to     0.51152E-01 ref=     2.5706    
 checkperc> Increasing con cutoff atoms    77   79 from     0.17470E-01 to     0.18764E-01 ref=     2.1457    
 checkperc> Increasing con cutoff atoms    78   79 from     0.14428E-01 to     0.15672E-01 ref=     2.1424    
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1528.9    
 decide> The unconnected minima in the chain and their distances are:
     3       11.43     1 
 

 tryconnect> Interpolation for minima 1_S and 3_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=    94
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   102
 intlbfgs> switch on true potential at step    609 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    634 steps, energy/image=    -519.4177907     RMS=2.422203891     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   17.88     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.3512 Dev= 2.77% S= 18.85 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.90

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     764 steps. Energy=    -534.4739556       time=       1.97
 Minus side of path:                     717 steps. Energy=    -533.9703576       time=       1.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4739556  5.4239         -529.0500916  4.9203         -533.9703576  21.400  10.513  14.236   7.516
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    12   14 from     0.41805E-02 to     0.44350E-02 ref=     1.5428    
 checkperc> Increasing con cutoff atoms    12   16 from     0.11245E-01 to     0.12133E-01 ref=     2.1622    
 checkperc> Increasing con cutoff atoms    14   16 from     0.21735E-02 to     0.30101E-02 ref=     1.0897    
 checkperc> Increasing con cutoff atoms    40   54 from     0.22355E-01 to     0.24075E-01 ref=     2.4146    
 checkperc> Increasing con cutoff atoms    40   56 from     0.72375E-01 to     0.75705E-01 ref=     2.5818    
 checkperc> Increasing con cutoff atoms    70   71 from     0.20788E-02 to     0.21517E-02 ref=     1.2327    
 checkperc> Increasing con cutoff atoms    72   75 from     0.22303E-01 to     0.23799E-01 ref=     2.0818    
 checkperc> Increasing con cutoff atoms    12   14 from     0.44350E-02 to     0.44811E-02 ref=     1.5428    
 checkperc> Increasing con cutoff atoms    12   16 from     0.12133E-01 to     0.12264E-01 ref=     2.1622    
 checkperc> Increasing con cutoff atoms    40   54 from     0.24075E-01 to     0.25207E-01 ref=     2.4146    
 checkperc> Increasing con cutoff atoms    40   56 from     0.75705E-01 to     0.75927E-01 ref=     2.5818    
 checkperc> Increasing con cutoff atoms    72   75 from     0.23799E-01 to     0.24096E-01 ref=     2.0818    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1109.8    
 decide> The unconnected minima in the chain and their distances are:
     3       10.27     5     4        2.87     1 
 

 tryconnect> Interpolation for minima 3_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=    82
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     34 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     59 steps, energy/image=    -499.4899648     RMS=13.38879853     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   16.85     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 175 RMS= 0.2016 Dev= 1.40% S= 11.08 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.83

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     737 steps. Energy=    -535.0060807       time=       1.85
 Minus side of path:                     781 steps. Energy=    -533.9703576       time=       1.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0060807  1.7957         -533.2103821 0.75998         -533.9703576  23.588  10.593   6.111  17.509
        *NEW* (Placed in 6)                                     Known (#5)
 checkperc> Increasing con cutoff atoms    40   54 from     0.25207E-01 to     0.25414E-01 ref=     2.4146    
 checkperc> Increasing con cutoff atoms    72   75 from     0.24096E-01 to     0.25092E-01 ref=     2.0818    
 checkperc> Increasing con cutoff atoms    78   79 from     0.15672E-01 to     0.16873E-01 ref=     2.1424    
 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=   107
 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=    -529.1351644     RMS=.7002332671E-01 images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   3.719     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0177 Dev= 0.39% S= 2.87 time= 0.29
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):        152
 DNEB run yielded 1 true transition state(s) time=  14.14

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     594 steps. Energy=    -534.5118136       time=       1.46
 Minus side of path:                     554 steps. Energy=    -534.4739556       time=       1.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5118136 0.37896E-01     -534.4739172 0.38356E-04     -534.4739556   2.874   2.871   3.274  32.681
        Known (#1)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2134.5    
 decide> The unconnected minima in the chain and their distances are:
     3       12.78     4 
 

 tryconnect> Interpolation for minima 3_F and 4_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=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    411 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    436 steps, energy/image=    -353.2918565     RMS=32.71433111     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      3     4 dist=   22.68     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 210 RMS= 0.5058 Dev= 1.61% S= 19.50 time= 2.61
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   5.26

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     704 steps. Energy=    -533.9703576       time=       1.80
 Minus side of path:                     763 steps. Energy=    -534.4739556       time=       2.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9703576  4.9203         -529.0500916  5.4239         -534.4739556  21.399  10.512  14.240   7.514
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     593.16    
 decide> The unconnected minima in the chain and their distances are:
     3        8.19     8     8        3.48     5 
 

 tryconnect> Interpolation for minima 3_F and 8_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=    90
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -529.8820199     RMS=.2412725208     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   9.307     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.1887 Dev= 0.54% S= 8.25 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.35

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     635 steps. Energy=    -534.5118136       time=       1.62
 Minus side of path:                     620 steps. Energy=    -536.1220238       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5118136 0.10983         -534.4019867  1.7200         -536.1220238   6.062   5.740   6.461  16.560
        *NEW* (Placed in 9)                                     Known (#3)
 Unconnected minimum 9 found its way to F set.

 tryconnect> Interpolation for minima 5_S and 8_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     32 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     57 steps, energy/image=    -512.9971213     RMS=21.82790369     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   12.07     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 105 RMS= 0.8604 Dev= 0.89% S= 4.11 time= 0.65
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=  11.18

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     791 steps. Energy=    -534.4739556       time=       2.20
 Minus side of path:                     594 steps. Energy=    -533.7951783       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4739556  1.1115         -533.3624224 0.43276         -533.7951783  21.729  19.363   2.257  47.400
        Known (#8)                                              *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    76   78 from     0.13278E-02 to     0.13779E-02 ref=     1.0899    
 checkperc> Increasing con cutoff atoms    78   79 from     0.16873E-01 to     0.18295E-01 ref=     2.1424    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     66.189    
 decide> The unconnected minima in the chain and their distances are:
     9        2.87     8     7        3.48     4 
 

 tryconnect> Interpolation for minima 8_U and 9_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   107
 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=    -529.1482949     RMS=.3956478220E-01 images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      8     9 dist=   2.976     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0238 Dev= 0.06% S= 2.87 time= 0.31
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=  10.85

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     609 steps. Energy=    -534.5118136       time=       1.53
 Minus side of path:                     551 steps. Energy=    -534.4739556       time=       1.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5118136 0.37896E-01     -534.4739172 0.38361E-04     -534.4739556   2.874   2.871   3.273  32.687
        Known (#9)                                              Known (#8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> Interpolation for minima 4_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=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -520.7257990     RMS=12.25599061     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      4     7 dist=   12.04     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 105 RMS= 0.9174 Dev= 2.41% S= 4.09 time= 0.65
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  28.38
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     84.895    
 decide> The unconnected minima in the chain and their distances are:
     8        3.48     5 
 

 tryconnect> Interpolation for minima 5_S and 8_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     32 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     57 steps, energy/image=    -527.6256856     RMS=2.302230365     images=  15
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   12.85     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.0277 Dev= 3.98% S= 7.80 time= 38.10
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.18

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     629 steps. Energy=    -534.4739556       time=       1.53
 Minus side of path:                     646 steps. Energy=    -533.9703576       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4739556  9.5727         -524.9012721  9.0691         -533.9703576   5.334   3.485  17.466   6.126
        Known (#8)                                              Known (#5)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -534.5118136 0.37896E-01    -534.4739172 0.38356E-04    -534.4739556   2.874   2.871   3.274  32.681
   2     -534.4739556  5.4239        -529.0500916  4.9203        -533.9703576  21.400  10.513  14.236   7.516
   9     -533.9703576  9.0691        -524.9012721  9.5727        -534.4739556   5.334   3.485  17.466   6.126
   8     -534.4739556 0.38361E-04    -534.4739172 0.37896E-01    -534.5118136   2.874   2.871   3.273  32.687
   6     -534.5118136 0.10983        -534.4019867  1.7200        -536.1220238   6.062   5.740   6.461  16.560
   1     -536.1220238  7.0364        -529.0855979  6.4988        -535.5844042  15.424  10.111  14.705   7.276

 Number of TS in the path       =      6
 Number of cycles               =      7

 Elapsed time=                               174.66
 OPTIM> # of energy calls=                         20 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=             45813 time=          91.75 %= 52.5
 OPTIM> # of energy+gradient+Hessian calls=       817 time=          46.15 %= 26.4
