
 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 22:15:34
  [-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=    -530.0450775     RMS force=    0.7201471644E-06
 OPTIM> Final energy  =    -532.9220919     RMS force=    0.9756834711E-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      10.01686352    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     958.01    
 decide> The unconnected minima in the chain and their distances are:
     2        9.85     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=    88
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     73 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     98 steps, energy/image=    -517.7282019     RMS=3.171880650     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   16.29     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 2.8147 Dev= 2.91% S= 11.38 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.65

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     611 steps. Energy=    -530.0450775       time=       1.53
 Minus side of path:                     663 steps. Energy=    -531.0438462       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.0450775  7.0201         -523.0249378  8.0189         -531.0438462   9.473   7.871  12.400   8.629
        Known (#1)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms    40   43 from     0.14827E-01 to     0.15091E-01 ref=     2.1664    
 checkperc> Increasing con cutoff atoms    42   47 from     0.17797E-01 to     0.17963E-01 ref=     2.1628    
 checkperc> Increasing con cutoff atoms    44   45 from     0.26216E-01 to     0.26788E-01 ref=     2.1446    
 checkperc> Increasing con cutoff atoms    47   48 from     0.16365E-01 to     0.17682E-01 ref=     2.1462    
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1537.5    
 decide> The unconnected minima in the chain and their distances are:
     2       11.53     3 
 

 tryconnect> Interpolation for minima 2_F and 3_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=    89
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    108 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    133 steps, energy/image=    -524.7048290     RMS=1.536049916     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   17.62     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 175 RMS= 0.2549 Dev= 2.64% S= 12.73 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.81

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     731 steps. Energy=    -533.1441021       time=       1.89
 Minus side of path:                     661 steps. Energy=    -534.4494624       time=       1.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1441021  2.7395         -530.4046437  4.0448         -534.4494624  12.754   8.075   9.208  11.620
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    40   41 from     0.15656E-02 to     0.16680E-02 ref=     1.0922    
 checkperc> Increasing con cutoff atoms    43   44 from     0.11179E-01 to     0.11765E-01 ref=     1.7567    
 checkperc> Increasing con cutoff atoms    59   70 from     0.47537E-01 to     0.48783E-01 ref=     2.5469    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1074.9    
 decide> The unconnected minima in the chain and their distances are:
     2        7.99     5     5        8.25     1 
 

 tryconnect> Interpolation for minima 2_F and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    97
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     80 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    105 steps, energy/image=    -526.0408131     RMS=.6875010444     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   12.41     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.3165 Dev= 1.90% S= 9.28 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.58

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     655 steps. Energy=    -534.4494624       time=       1.82
 Minus side of path:                     635 steps. Energy=    -532.9220919       time=       1.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4494624  4.1294         -530.3200202  2.6021         -532.9220919  11.473   8.000  13.974   7.657
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.

 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=    93
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     70 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     95 steps, energy/image=    -362.6581245     RMS=204.2777223     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   19.42     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 175 RMS= 0.4707 Dev= 1.88% S= 9.32 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.34

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     772 steps. Energy=    -531.3681860       time=       2.25
 Minus side of path:                     647 steps. Energy=    -534.4494624       time=       1.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3681860  5.7307         -525.6374676  8.8120         -534.4494624  18.733  10.836   8.279  12.924
        *NEW* (Placed in 6)                                     Known (#5)
 checkperc> Increasing con cutoff atoms    40   45 from     0.40636E-01 to     0.44604E-01 ref=     2.6033    
 checkperc> Increasing con cutoff atoms    45   50 from     0.11412E-01 to     0.12859E-01 ref=     2.4588    
 checkperc> Increasing con cutoff atoms    45   51 from     0.39300E-01 to     0.41139E-01 ref=     2.6136    
 checkperc> Increasing con cutoff atoms    48   51 from     0.15637E-01 to     0.16319E-01 ref=     2.0285    
 checkperc> Increasing con cutoff atoms    49   51 from     0.77608E-02 to     0.79223E-02 ref=     3.1099    
 checkperc> Increasing con cutoff atoms    59   64 from     0.14687E-01 to     0.14937E-01 ref=     2.1617    
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     204.74    
 decide> The unconnected minima in the chain and their distances are:
     6        5.89     3 
 

 tryconnect> Interpolation for minima 3_S and 6_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   101
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     63 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     88 steps, energy/image=    -522.8560100     RMS=1.371590015     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   8.172     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.4699 Dev= 3.27% S= 7.24 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.09

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     632 steps. Energy=    -531.3681860       time=       1.82
 Minus side of path:                     608 steps. Energy=    -527.9629777       time=       1.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3681860  7.5114         -523.8567648  4.1062         -527.9629777   6.847   5.413  20.733   5.161
        Known (#6)                                              *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    40   42 from     0.40973E-02 to     0.52961E-02 ref=     1.5446    
 checkperc> Increasing con cutoff atoms    40   43 from     0.15091E-01 to     0.29264E-01 ref=     2.1664    
 checkperc> Increasing con cutoff atoms    42   47 from     0.17963E-01 to     0.25345E-01 ref=     2.1628    
 checkperc> Increasing con cutoff atoms    42   48 from     0.29895E-01 to     0.49205E-01 ref=     2.5699    
 checkperc> Increasing con cutoff atoms    43   44 from     0.11765E-01 to     0.15176E-01 ref=     1.7567    
 checkperc> Increasing con cutoff atoms    45   48 from     0.33066E-02 to     0.68031E-02 ref=     1.5326    
 checkperc> Increasing con cutoff atoms    45   50 from     0.12859E-01 to     0.38058E-01 ref=     2.4588    
 checkperc> Increasing con cutoff atoms    45   51 from     0.41139E-01 to     0.75008E-01 ref=     2.6136    
 checkperc> Increasing con cutoff atoms    45   52 from     0.87499E-02 to     0.28262E-01 ref=     3.3785    
 checkperc> Increasing con cutoff atoms    48   50 from     0.24945E-02 to     0.26607E-02 ref=     1.3180    
 checkperc> Increasing con cutoff atoms    49   50 from     0.57558E-02 to     0.11801E-01 ref=     2.1924    
 checkperc> Increasing con cutoff atoms    49   52 from     0.18483E-01 to     0.27690E-01 ref=     2.4014    
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     78.357    
 decide> The unconnected minima in the chain and their distances are:
     7        4.27     3 
 

 tryconnect> Interpolation for minima 3_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=   105
 intlbfgs> Freezing     92 atoms
 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=    -522.2265401     RMS=1.115789452     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   7.567     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.3547 Dev= 3.26% S= 4.74 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.54

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     590 steps. Energy=    -529.5980315       time=       1.56
 Minus side of path:                     617 steps. Energy=    -531.2702203       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.5980315 0.40091         -529.1971256  2.0731         -531.2702203   4.495   4.228  20.486   5.223
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    40   44 from     0.16685E-01 to     0.23084E-01 ref=     2.1605    
 checkperc> Increasing con cutoff atoms    42   45 from     0.26891E-02 to     0.30410E-02 ref=     1.5408    
 checkperc> Increasing con cutoff atoms    43   45 from     0.28358E-01 to     0.31485E-01 ref=     2.1456    
 checkperc> Increasing con cutoff atoms    46   48 from     0.16818E-01 to     0.17351E-01 ref=     2.1491    
 checkperc> Increasing con cutoff atoms    47   48 from     0.17682E-01 to     0.19076E-01 ref=     2.1462    
 checkperc> Increasing con cutoff atoms    53   54 from     0.19541E-02 to     0.20260E-02 ref=     1.2322    
 checkperc> Increasing con cutoff atoms    59   70 from     0.48783E-01 to     0.49049E-01 ref=     2.5469    
 checkperc> Increasing con cutoff atoms    43   45 from     0.31485E-01 to     0.31768E-01 ref=     2.1456    
 checkperc> Increasing con cutoff atoms    50   51 from     0.39394E-02 to     0.45655E-02 ref=     1.0129    
 checkperc> Increasing con cutoff atoms    51   52 from     0.78810E-02 to     0.92672E-02 ref=     1.7616    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     156.71    
 decide> The unconnected minima in the chain and their distances are:
     7        4.27     3 
 

 tryconnect> Interpolation for minima 3_S and 7_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   105
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     37 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     62 steps, energy/image=    -525.0577792     RMS=.6673571049     images=  15
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   6.875     Attempts, images and iterations=     1    15   525
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 525 RMS= 0.0788 Dev= 6.17% S= 6.89 time= 16.46
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.54
 isnewts> transition state is the same as number        6 energy=     -529.1971256070
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     630 steps. Energy=    -531.2702203       time=       1.53
 Minus side of path:                     606 steps. Energy=    -529.5980315       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2702203  2.0731         -529.1971256 0.40091         -529.5980315   4.495   4.228  20.481   5.224
        Known (#9)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     251.49    
 decide> The unconnected minima in the chain and their distances are:
     6        6.30     1 
 

 tryconnect> Interpolation for minima 1_S and 6_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=   102
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     83 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    108 steps, energy/image=    -521.9577468     RMS=.6083357579     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   8.376     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.4107 Dev= 0.30% S= 7.80 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.25

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     667 steps. Energy=    -530.4518844       time=       1.64
 Minus side of path:                     799 steps. Energy=    -530.0450775       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.4518844  3.4181         -527.0337908  3.0113         -530.0450775  12.818   5.825  19.058   5.614
        *NEW* (Placed in 10)                                    Known (#1)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     178.30    
 decide> The unconnected minima in the chain and their distances are:
     6        5.62    10 
 

 tryconnect> Interpolation for minima 6_F and 10_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   101
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -525.6440761     RMS=.3777701878     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      6    10 dist=   6.692     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.1714 Dev= 1.38% S= 5.73 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.94

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     677 steps. Energy=    -531.3543727       time=       1.67
 Minus side of path:                     573 steps. Energy=    -530.4518844       time=       1.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3543727  1.1384         -530.2159814 0.23590         -530.4518844   6.887   5.827  12.372   8.649
        *NEW* (Placed in 11)                                    Known (#10)
 checkperc> Increasing con cutoff atoms    40   45 from     0.44604E-01 to     0.45062E-01 ref=     2.6033    
 checkperc> Increasing con cutoff atoms    57   70 from     0.57599E-02 to     0.60322E-02 ref=     1.5439    
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1.7358    
 decide> The unconnected minima in the chain and their distances are:
     6        1.20    11 
 

 tryconnect> Interpolation for minima 6_F and 11_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=   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=    -526.0302186     RMS=.4862812432E-01 images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      6    11 dist=   1.701     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0112 Dev= 0.41% S= 1.20 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=   1.56

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     559 steps. Energy=    -531.3681860       time=       1.33
 Minus side of path:                     532 steps. Energy=    -531.3543727       time=       1.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3681860 0.15593E-01     -531.3525931 0.17796E-02     -531.3543727   1.201   1.201   7.181  14.899
        Known (#6)                                              Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -530.0450775  3.0113        -527.0337908  3.4181        -530.4518844  12.818   5.825  19.058   5.614
   9     -530.4518844 0.23590        -530.2159814  1.1384        -531.3543727   6.887   5.827  12.372   8.649
  10     -531.3543727 0.17796E-02    -531.3525931 0.15593E-01    -531.3681860   1.201   1.201   7.181  14.899
   4     -531.3681860  5.7307        -525.6374676  8.8120        -534.4494624  18.733  10.836   8.279  12.924
   3     -534.4494624  4.1294        -530.3200202  2.6021        -532.9220919  11.473   8.000  13.974   7.657

 Number of TS in the path       =      5
 Number of cycles               =      9

 Elapsed time=                               100.44
 OPTIM> # of energy calls=                         20 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=             31574 time=          63.56 %= 63.3
 OPTIM> # of energy+gradient+Hessian calls=       290 time=          16.11 %= 16.0
