
 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 22:17:22
  [-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=    -529.9951317     RMS force=    0.8845597060E-06
 OPTIM> Final energy  =    -528.7933925     RMS force=    0.9762678435E-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      95.37336847    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     9016.8    
 decide> The unconnected minima in the chain and their distances are:
     2       20.72     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=    64
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    427 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    452 steps, energy/image=    -512.4041334     RMS=1.442092881     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   32.83     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 315 RMS= 0.1053 Dev= 4.61% S= 32.66 time= 5.82
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):         38
 Converged to TS (number of iterations):         39
 DNEB run yielded 2 true transition state(s) time=   8.67

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     641 steps. Energy=    -529.6803965       time=       1.57
 Minus side of path:                     673 steps. Energy=    -528.5648839       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.6803965  5.1504         -524.5299860  4.0349         -528.5648839  19.484  12.771   9.140  11.707
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    13   14 from     0.11850E-01 to     0.12755E-01 ref=     2.1496    
 checkperc> Increasing con cutoff atoms    45   48 from     0.33066E-02 to     0.36486E-02 ref=     1.5326    
 checkperc> Increasing con cutoff atoms    45   49 from     0.13298E-01 to     0.14553E-01 ref=     2.4214    
 checkperc> Increasing con cutoff atoms    74   79 from     0.46259E-01 to     0.52283E-01 ref=     2.5833    
 checkperc> Increasing con cutoff atoms    80   82 from     0.13318E-01 to     0.15025E-01 ref=     3.1200    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     632 steps. Energy=    -529.8722765       time=       1.54
 Minus side of path:                     667 steps. Energy=    -528.7933925       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8722765  2.6260         -527.2463100  1.5471         -528.7933925  14.946  13.186   5.314  20.137
        *NEW* (Placed in 5)                                     Known (#2)
 checkperc> Increasing con cutoff atoms    74   84 from     0.61693E-02 to     0.64120E-02 ref=     1.5477    
 checkperc> Increasing con cutoff atoms    85   86 from     0.17099E-01 to     0.17214E-01 ref=     2.2653    
 checkperc> Increasing con cutoff atoms    85   87 from     0.10157E-01 to     0.11694E-01 ref=     3.1363    
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     2591.9    
 decide> The unconnected minima in the chain and their distances are:
     5        5.25     4     3       13.46     1 
 

 tryconnect> Interpolation for minima 4_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=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     61 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     86 steps, energy/image=    -522.4007612     RMS=.4905441706     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   8.191     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.6435 Dev= 2.14% S= 6.85 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   6.29

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     564 steps. Energy=    -528.5648839       time=       1.41
 Minus side of path:                     703 steps. Energy=    -529.8722765       time=       1.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.5648839 0.85180E-01     -528.4797036  1.3926         -529.8722765   8.693   5.299  22.391   4.779
        Known (#4)                                              Known (#5)
 Unconnected minimum 4 found its way to F set.

 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=    86
 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=    -521.7780838     RMS=.6973694605     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   17.08     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.1279 Dev= 1.07% S= 15.82 time= 1.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.28

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     654 steps. Energy=    -529.8722765       time=       1.61
 Minus side of path:                     589 steps. Energy=    -530.0277218       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8722765  2.1725         -527.6997698  2.3280         -530.0277218  14.505  11.982  16.743   6.391
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    43   45 from     0.28358E-01 to     0.28973E-01 ref=     2.1456    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     275.16    
 decide> The unconnected minima in the chain and their distances are:
     3        5.89     6     7        4.12     1 
 

 tryconnect> Interpolation for minima 3_F and 6_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   100
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -506.3307544     RMS=15.52053472     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   14.76     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 140 RMS= 1.6594 Dev= 0.81% S= 6.67 time= 1.15
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.24

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     547 steps. Energy=    -528.8861819       time=       1.33
 Minus side of path:                     639 steps. Energy=    -529.6803965       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.8861819 0.48438         -528.4018003  1.2786         -529.6803965  10.478   9.109   6.019  17.778
        *NEW* (Placed in 8)                                     Known (#3)
 checkperc> Increasing con cutoff atoms    40   41 from     0.15656E-02 to     0.17947E-02 ref=     1.0922    
 checkperc> Increasing con cutoff atoms    40   45 from     0.40636E-01 to     0.41724E-01 ref=     2.6033    
 checkperc> Increasing con cutoff atoms    42   48 from     0.29895E-01 to     0.31895E-01 ref=     2.5699    
 checkperc> Increasing con cutoff atoms    46   47 from     0.94403E-02 to     0.10003E-01 ref=     1.7558    
 checkperc> Increasing con cutoff atoms    88  100 from     0.14449     to     0.14913     ref=     6.9537    
 checkperc> Increasing con cutoff atoms    93  100 from     0.18534E-01 to     0.18853E-01 ref=     4.6440    
 checkperc> Increasing con cutoff atoms    94   99 from     0.75650E-02 to     0.80095E-02 ref=     3.6872    
 Unconnected minimum 8 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 7_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   101
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     33 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     58 steps, energy/image=    -524.5660026     RMS=.1871079804     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   5.459     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.2753 Dev= 1.56% S= 4.28 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.22

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     578 steps. Energy=    -529.9951317       time=       1.40
 Minus side of path:                     557 steps. Energy=    -530.0277218       time=       1.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.9951317 0.40820E-01     -529.9543112 0.73411E-01     -530.0277218   4.309   4.122  16.563   6.460
        Known (#1)                                              Known (#7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     137.79    
 decide> The unconnected minima in the chain and their distances are:
     8        5.16     6 
 

 tryconnect> Interpolation for minima 6_S and 8_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    97
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     53 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     78 steps, energy/image=    -493.8793517     RMS=18.30864010     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      6     8 dist=   13.10     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.8285 Dev= 2.41% S= 5.95 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.65
 isnewts> transition state is the same as number        5 energy=     -528.4018003278
 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:                     534 steps. Energy=    -528.8861819       time=       1.28
 Minus side of path:                     640 steps. Energy=    -529.6803965       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.8861819 0.48438         -528.4018003  1.2786         -529.6803965  10.478   9.109   6.021  17.771
        Known (#8)                                              Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     275.58    
 decide> The unconnected minima in the chain and their distances are:
     8        5.16     6 
 

 tryconnect> Interpolation for minima 6_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=    97
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     43 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     68 steps, energy/image=    -519.6489558     RMS=.7580300865     images=  15
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      6     8 dist=   14.59     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      33.86354941    
 Double-ended search iterations= 805 RMS= 0.1586 Dev= 4.96% S= 7.09 time= 38.41
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.59

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     571 steps. Energy=    -530.1820588       time=       1.64
 Minus side of path:                     627 steps. Energy=    -528.5807680       time=       1.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.1820588  8.9451         -521.2369335  7.3438         -528.5807680   2.743   2.228  46.426   2.305
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms     9   12 from     0.38212E-01 to     0.38607E-01 ref=     2.8554    
 checkperc> Increasing con cutoff atoms    40   45 from     0.41724E-01 to     0.44142E-01 ref=     2.6033    
 checkperc> Increasing con cutoff atoms    45   50 from     0.11412E-01 to     0.11629E-01 ref=     2.4588    
 checkperc> Increasing con cutoff atoms    45   51 from     0.39300E-01 to     0.39593E-01 ref=     2.6136    
 checkperc> Increasing con cutoff atoms    48   51 from     0.15637E-01 to     0.15703E-01 ref=     2.0285    
 checkperc> Increasing con cutoff atoms    49   51 from     0.77608E-02 to     0.77702E-02 ref=     3.1099    
 checkperc> Increasing con cutoff atoms     9   12 from     0.38607E-01 to     0.38785E-01 ref=     2.8554    
 checkperc> Increasing con cutoff atoms    36   39 from     0.92822E-02 to     0.98595E-02 ref=     2.0224    
 checkperc> Increasing con cutoff atoms    40   45 from     0.44142E-01 to     0.45769E-01 ref=     2.6033    
 checkperc> Increasing con cutoff atoms    51   52 from     0.78810E-02 to     0.90023E-02 ref=     1.7616    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     159.90    
 decide> The unconnected minima in the chain and their distances are:
     8        4.79     9     9        3.67     6 
 

 tryconnect> Interpolation for minima 8_F and 9_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     50 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     75 steps, energy/image=    -523.4098408     RMS=.4789381867     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      8     9 dist=   6.549     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.3736 Dev= 1.45% S= 5.32 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.81

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     992 steps. Energy=    -531.0120926       time=       3.09
 Minus side of path:                     555 steps. Energy=    -528.8861819       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0120926  2.6207         -528.3914004 0.49478         -528.8861819   9.529   8.064   5.414  19.765
        *NEW* (Placed in 11)                                    Known (#8)
 checkperc> Increasing con cutoff atoms    55   59 from     0.46528E-01 to     0.48337E-01 ref=     2.4592    
 checkperc> Increasing con cutoff atoms    94   99 from     0.80095E-02 to     0.82589E-02 ref=     3.6872    
 checkperc> Increasing con cutoff atoms    96   98 from     0.15124E-02 to     0.15333E-02 ref=     1.4123    
 checkperc> Increasing con cutoff atoms    96   99 from     0.97173E-02 to     0.97346E-02 ref=     2.4048    
 Unconnected minimum 11 found its way to F set.

 tryconnect> Interpolation for minima 6_S and 9_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -518.1879110     RMS=6.491021715     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      6     9 dist=   11.81     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 0.1177 Dev= 0.83% S= 3.73 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.13

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     552 steps. Energy=    -529.8722765       time=       1.52
 Minus side of path:                     597 steps. Energy=    -530.1820588       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8722765 0.22853E-02     -529.8699912 0.31207         -530.1820588   3.759   3.667  15.880   6.738
        Known (#6)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     161.88    
 decide> The unconnected minima in the chain and their distances are:
     8        5.44    10 
 

 tryconnect> Interpolation for minima 8_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=   102
 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=    -523.0575470     RMS=.1966855589     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      8    10 dist=   5.775     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0868 Dev= 0.30% S= 5.51 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.01
 isnewts> transition state is the same as number        5 energy=     -528.4018003278
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     220.88    
 decide> The unconnected minima in the chain and their distances are:
     8        4.79     9 
 

 tryconnect> Interpolation for minima 8_F and 9_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=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     35 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     60 steps, energy/image=    -522.5544808     RMS=.9727166660     images=  15
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      8     9 dist=   7.867     Attempts, images and iterations=     1    18   630
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 630 RMS= 0.2229 Dev= 4.42% S= 7.70 time= 23.31
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.56

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     626 steps. Energy=    -531.0120926       time=       1.72
 Minus side of path:                     595 steps. Energy=    -532.4532641       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0120926  7.7865         -523.2256378  9.2276         -532.4532641   5.260   4.454   6.864  15.588
        Known (#11)                                             *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms    45   50 from     0.11629E-01 to     0.12161E-01 ref=     2.4588    
 checkperc> Increasing con cutoff atoms    45   51 from     0.39593E-01 to     0.40461E-01 ref=     2.6136    
 checkperc> Increasing con cutoff atoms    48   51 from     0.15703E-01 to     0.15958E-01 ref=     2.0285    
 checkperc> Increasing con cutoff atoms    49   51 from     0.77702E-02 to     0.78622E-02 ref=     3.1099    
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     256.26    
 decide> The unconnected minima in the chain and their distances are:
    12        6.35     9 
 

 tryconnect> Interpolation for minima 9_S and 12_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     52 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     77 steps, energy/image=    -524.5255954     RMS=.9995175076     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      9    12 dist=   8.521     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.4486 Dev= 2.26% S= 6.97 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.77

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     580 steps. Energy=    -530.2320384       time=       1.39
 Minus side of path:                     617 steps. Energy=    -532.4532641       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2320384 0.49661E-01     -530.1823776  2.2709         -532.4532641   5.780   4.122  23.067   4.639
        *NEW* (Placed in 13)                                    Known (#12)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     67.725    
 decide> The unconnected minima in the chain and their distances are:
    13        4.07     9 
 

 tryconnect> Interpolation for minima 9_S and 13_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     42 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     67 steps, energy/image=    -523.4554095     RMS=4.488622565     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      9    13 dist=   12.52     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 1.7672 Dev= 31.30% S= 4.34 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.38

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     580 steps. Energy=    -530.2320384       time=       1.39
 Minus side of path:                     535 steps. Energy=    -530.1820588       time=       1.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2320384 0.72897E-01     -530.1591413 0.22917E-01     -530.1820588   4.219   4.073  16.886   6.337
        Known (#13)                                             Known (#9)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -529.9951317 0.40820E-01    -529.9543112 0.73411E-01    -530.0277218   4.309   4.122  16.563   6.460
   4     -530.0277218  2.3280        -527.6997698  2.1725        -529.8722765  14.505  11.982  16.743   6.391
  10     -529.8722765 0.22853E-02    -529.8699912 0.31207        -530.1820588   3.759   3.667  15.880   6.738
  13     -530.1820588 0.22917E-01    -530.1591413 0.72897E-01    -530.2320384   4.219   4.073  16.886   6.337
  12     -530.2320384 0.49661E-01    -530.1823776  2.2709        -532.4532641   5.780   4.122  23.067   4.639
  11     -532.4532641  9.2276        -523.2256378  7.7865        -531.0120926   5.260   4.454   6.864  15.588
   9     -531.0120926  2.6207        -528.3914004 0.49478        -528.8861819   9.529   8.064   5.414  19.765
   5     -528.8861819 0.48438        -528.4018003  1.2786        -529.6803965  10.478   9.109   6.019  17.778
   1     -529.6803965  5.1504        -524.5299860  4.0349        -528.5648839  19.484  12.771   9.140  11.707
   3     -528.5648839 0.85180E-01    -528.4797036  1.3926        -529.8722765   8.693   5.299  22.391   4.779
   2     -529.8722765  2.6260        -527.2463100  1.5471        -528.7933925  14.946  13.186   5.314  20.137

 Number of TS in the path       =     11
 Number of cycles               =     10

 Elapsed time=                               173.56
 OPTIM> # of energy calls=                         26 time=           0.05 %=  0.0
 OPTIM> # of energy+gradient calls=             61948 time=         124.54 %= 71.8
 OPTIM> # of energy+gradient+Hessian calls=       391 time=          21.47 %= 12.4
