
 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 22:11:23
  [-O]verwriting output

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


 Here is the input file:

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

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

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

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

                                                                                

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

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

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

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

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

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


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

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    218
 keyword> Constraint potential parameters read from file congeom.dat
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    25
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  654 Cartesian coordinates will be optimised for  218 AMBER atoms

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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -452.2781596     RMS force=    0.8936516820E-06
 OPTIM> Final energy  =    -452.7320068     RMS force=    0.9835071976E-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

 checkperc> Increasing con cutoff atoms    44   48 from     0.16213E-01 to     0.16215E-01 ref=     2.3802    
 initialise> Interpolation metric value for minima 1 and 2 is      53.96307620    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.12586E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.06     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=     0
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    599 fraction=    0.990000 images=     4 time=       1.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    624 steps, energy/image=    -437.5815779     RMS=1.082025390     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   51.89     Attempts, images and iterations=     0    15   525
 lbfgs> Final DNEB force constant     0.2839103126    
 Double-ended search iterations= 525 RMS= 0.0345 Dev= 5.00% S= 59.74 time= 61.28
 Following    1 images are candidates for TS:    9  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 134.80
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.25171E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.06     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     0
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    498 fraction=    0.990000 images=    29 time=       5.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    523 steps, energy/image=    -431.1181411     RMS=5.590563044     images=  30
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   206.4     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.1631 Dev= 0.58% S= 53.21 time= 143.46
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=  75.80

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1565 steps. Energy=    -456.1288307       time=      20.13
 Minus side of path:                    1313 steps. Energy=    -453.8863868       time=      14.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.1288307  6.8873         -449.2415590  4.6448         -453.8863868  44.964  37.231   1.818 119.894
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    98   99 from     0.18009E-02 to     0.19636E-02 ref=     1.2266    
 checkperc> Increasing con cutoff atoms    40   52 from     0.19969E-01 to     0.20000E-01 ref=     2.4482    
 checkperc> Increasing con cutoff atoms    44   48 from     0.16215E-01 to     0.16252E-01 ref=     2.3802    
 checkperc> Increasing con cutoff atoms    45   48 from     0.10581E-01 to     0.10604E-01 ref=     3.3269    
 checkperc> Increasing con cutoff atoms    64   67 from     0.66193E-03 to     0.66649E-03 ref=     2.4220    
 checkperc> Increasing con cutoff atoms    89   93 from     0.17427E-01 to     0.21302E-01 ref=     2.4853    
 checkperc> Increasing con cutoff atoms    90   93 from     0.51939E-01 to     0.52748E-01 ref=     2.8225    
 checkperc> Increasing con cutoff atoms    92   93 from     0.97324E-02 to     0.12977E-01 ref=     2.1299    
 checkperc> Increasing con cutoff atoms   108  109 from     0.58360E-02 to     0.85970E-02 ref=     1.7757    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=    0.25321E+06
 decide> The unconnected minima in the chain and their distances are:
     2       59.34     3     3       35.16     1 
 

 tryconnect> Interpolation for minima 2_F and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    21
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    927 fraction=    0.990000 images=     6 time=       1.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    952 steps, energy/image=    -405.3609952     RMS=.7702813096     images=   7
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   62.08     Attempts, images and iterations=     0    18   630
 lbfgs> Final DNEB force constant     0.3159822664E-01
 Double-ended search iterations= 630 RMS= 0.0425 Dev= 5.12% S= 75.96 time= 86.40
 Following    2 images are candidates for TS:    1    8  
 Converged to TS (number of iterations):         46
 Converged to TS (number of iterations):        110
 DNEB run yielded 2 true transition state(s) time=  91.81

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1446 steps. Energy=    -453.1453415       time=      15.70
 Minus side of path:                    1285 steps. Energy=    -452.7320068       time=      13.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.1453415 0.47309         -452.6722522 0.59755E-01     -452.7320068  24.296  22.939   1.615 135.026
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1443 steps. Energy=    -453.7313331       time=      15.75
 Minus side of path:                    1546 steps. Energy=    -453.1453415       time=      17.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.7313331  1.2547         -452.4766658 0.66868         -453.1453415  60.484  52.661   2.002 108.899
        *NEW* (Placed in 6)                                     Known (#5)
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    39
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    431 fraction=    0.990000 images=     4 time=       0.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    456 steps, energy/image=    -424.1330552     RMS=.5590123843     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   41.76     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0916 Dev= 4.12% S= 47.52 time= 38.14
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        242
 DNEB run yielded 1 true transition state(s) time= 129.41

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1588 steps. Energy=    -458.1882429       time=      17.98
 Minus side of path:                    1432 steps. Energy=    -455.6752757       time=      15.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.1882429  4.5534         -453.6348043  2.0405         -455.6752757  63.222  55.046   2.359  92.408
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    16   36 from     0.44278E-02 to     0.51009E-02 ref=     1.5454    
 checkperc> Increasing con cutoff atoms    18   26 from     0.50240E-02 to     0.50388E-02 ref=     3.8121    
 checkperc> Increasing con cutoff atoms    38   39 from     0.13859E-02 to     0.17208E-02 ref=     1.0110    
 checkperc> Increasing con cutoff atoms    38   50 from     0.42855E-01 to     0.44117E-01 ref=     2.4818    
 checkperc> Increasing con cutoff atoms    40   52 from     0.20000E-01 to     0.20899E-01 ref=     2.4482    
 checkperc> Increasing con cutoff atoms    40   55 from     0.42108E-01 to     0.42655E-01 ref=     4.1623    
 checkperc> Increasing con cutoff atoms    42   49 from     0.20829E-02 to     0.23256E-02 ref=     1.9619    
 checkperc> Increasing con cutoff atoms    50   55 from     0.84502E-01 to     0.94537E-01 ref=     2.6938    
 checkperc> Increasing con cutoff atoms    53   55 from     0.94979E-01 to     0.10798     ref=     2.9019    
 checkperc> Increasing con cutoff atoms    54   78 from     0.11914E-01 to     0.13166E-01 ref=     3.8669    
 checkperc> Increasing con cutoff atoms    56   58 from     0.15757E-02 to     0.18214E-02 ref=     1.0905    
 checkperc> Increasing con cutoff atoms    58   59 from     0.88861E-02 to     0.97851E-02 ref=     2.1155    
 checkperc> Increasing con cutoff atoms    61   62 from     0.29493E-02 to     0.29607E-02 ref=     2.1921    
 checkperc> Increasing con cutoff atoms    61   63 from     0.42105E-02 to     0.44622E-02 ref=     2.5620    
 checkperc> Increasing con cutoff atoms    61   67 from     0.20209E-02 to     0.22961E-02 ref=     5.7140    
 checkperc> Increasing con cutoff atoms    64   67 from     0.66649E-03 to     0.79572E-03 ref=     2.4220    
 checkperc> Increasing con cutoff atoms    74   75 from     0.15354E-02 to     0.16197E-02 ref=     1.2336    
 checkperc> Increasing con cutoff atoms    76   78 from     0.31434E-02 to     0.36547E-02 ref=     1.4714    
 checkperc> Increasing con cutoff atoms    76   89 from     0.36085E-01 to     0.36395E-01 ref=     2.4925    
 checkperc> Increasing con cutoff atoms    78   79 from     0.10006E-02 to     0.10109E-02 ref=     1.0907    
 checkperc> Increasing con cutoff atoms    78   92 from     0.54882E-01 to     0.54982E-01 ref=     2.5784    
 checkperc> Increasing con cutoff atoms   125  127 from     0.13663E-02 to     0.15714E-02 ref=     1.0936    
 checkperc> Increasing con cutoff atoms   126  129 from     0.63996E-01 to     0.65835E-01 ref=     2.4249    
 checkperc> Increasing con cutoff atoms   126  130 from     0.11148E-01 to     0.11507E-01 ref=     2.9755    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     39598.    
 decide> The unconnected minima in the chain and their distances are:
     6       34.05     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=    51
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    213 fraction=    0.990000 images=     4 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    238 steps, energy/image=    -436.0230235     RMS=.7731375939     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   42.01     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.7909635100    
 Double-ended search iterations= 420 RMS= 0.0840 Dev= 4.71% S= 40.49 time= 38.41
 Following    2 images are candidates for TS:    8   10  
 Converged to TS (number of iterations):        115
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 182.82

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1486 steps. Energy=    -452.2781596       time=      16.50
 Minus side of path:                    1441 steps. Energy=    -453.3737518       time=      15.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.2781596  1.1027         -451.1755075  2.1982         -453.3737518  59.292  56.027   1.687 129.210
        Known (#1)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     44554.    
 decide> The unconnected minima in the chain and their distances are:
     6       23.92     4     4       31.32     9 
 

 tryconnect> Interpolation for minima 4_U 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=    92
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    139 fraction=    0.990000 images=     3 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    164 steps, energy/image=    -394.5133329     RMS=13.54028754     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      4     6 dist=   29.20     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.7909635100    
 Double-ended search iterations= 280 RMS= 0.1018 Dev= 1.45% S= 25.72 time= 17.04
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=  23.96
 isnewts> transition state is the same as number        1 energy=     -449.2415590438
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1567 steps. Energy=    -456.1288307       time=      17.68
 Minus side of path:                    1320 steps. Energy=    -453.8863868       time=      13.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.1288307  6.8873         -449.2415590  4.6448         -453.8863868  44.963  37.230   1.816 120.044
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_U and 9_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=    52
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    167 fraction=    0.990000 images=     3 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    192 steps, energy/image=    -426.8592105     RMS=8.667069373     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      4     9 dist=   34.71     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0294 Dev= 2.07% S= 32.70 time= 26.45
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=  21.65

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1463 steps. Energy=    -453.3737518       time=      16.08
 Minus side of path:                    1321 steps. Energy=    -453.8863868       time=      13.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.3737518  1.4259         -451.9479001  1.9385         -453.8863868  34.094  31.343   2.014 108.261
        Known (#9)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     27450.    
 decide> The unconnected minima in the chain and their distances are:
     6       23.92     4 
 

 tryconnect> Interpolation for minima 4_S and 6_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=    92
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    132 fraction=    0.990000 images=    15 time=       1.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    157 steps, energy/image=    -417.8509149     RMS=5.665415000     images=  15
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      4     6 dist=   33.33     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 805 RMS= 0.0141 Dev= 4.59% S= 29.56 time= 140.43
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=  21.78
 isnewts> transition state is the same as number        1 energy=     -449.2415590438
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     50184.    
 decide> The unconnected minima in the chain and their distances are:
     6       36.85     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=    34
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    209 fraction=    0.990000 images=     3 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    234 steps, energy/image=    -411.9571585     RMS=9.100858059     images=   4
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   40.74     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0255 Dev= 2.10% S= 39.05 time= 38.30
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=  37.28

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1276 steps. Energy=    -453.7313331       time=      13.23
 Minus side of path:                    1428 steps. Energy=    -456.1288307       time=      15.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.7313331 0.24383E-01     -453.7069501  2.4219         -456.1288307  38.496  36.859   1.766 123.448
        Known (#6)                                              Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -452.2781596  1.1027        -451.1755075  2.1982        -453.3737518  59.292  56.027   1.687 129.210
   7     -453.3737518  1.4259        -451.9479001  1.9385        -453.8863868  34.094  31.343   2.014 108.261
   1     -453.8863868  4.6448        -449.2415590  6.8873        -456.1288307  44.964  37.231   1.818 119.894
   8     -456.1288307  2.4219        -453.7069501 0.24383E-01    -453.7313331  38.496  36.859   1.766 123.448
   3     -453.7313331  1.2547        -452.4766658 0.66868        -453.1453415  60.484  52.661   2.002 108.899
   2     -453.1453415 0.47309        -452.6722522 0.59755E-01    -452.7320068  24.296  22.939   1.615 135.026

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

 Elapsed time=                              1595.05
 OPTIM> # of energy calls=                         18 time=           0.14 %=  0.0
 OPTIM> # of energy+gradient calls=            119969 time=         905.40 %= 56.8
 OPTIM> # of energy+gradient+Hessian calls=      1228 time=         342.84 %= 21.5
