
 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 17:43:04
  [-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:         0.05000       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=    -454.8391627     RMS force=    0.9400192733E-06
 OPTIM> Final energy  =    -448.4480262     RMS force=    0.9885740253E-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      72.19076830    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.24814E+06
 decide> The unconnected minima in the chain and their distances are:
     2       62.77     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=     6
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1328 fraction=    0.990000 images=     8 time=       2.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1353 steps, energy/image=     545.9382896     RMS=11.77862596     images=   9
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   67.26     Attempts, images and iterations=     0    20   700
 lbfgs> Final DNEB force constant     0.3994903209    
 Double-ended search iterations= 700 RMS= 0.0426 Dev= 5.27% S= 81.81 time= 105.48
 Following    2 images are candidates for TS:    6   12  
 Converged to TS (number of iterations):        147
 Converged to TS (number of iterations):         41
 DNEB run yielded 2 true transition state(s) time= 126.53

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1185 steps. Energy=    -455.8673014       time=      13.91
 Minus side of path:                    1194 steps. Energy=    -456.7893819       time=      13.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.8673014 0.12549         -455.7418069  1.0476         -456.7893819  10.192   9.959   6.643  32.814
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    16   38 from     0.15330E-01 to     0.16183E-01 ref=     2.4637    
 checkperc> Increasing con cutoff atoms    24   33 from     0.28679E-02 to     0.29549E-02 ref=     3.5410    
 checkperc> Increasing con cutoff atoms    26   33 from     0.17298E-02 to     0.19413E-02 ref=     2.4203    
 checkperc> Increasing con cutoff atoms    38   42 from     0.18056E-01 to     0.25015E-01 ref=     2.4805    
 checkperc> Increasing con cutoff atoms    40   55 from     0.59857E-01 to     0.81217E-01 ref=     4.1764    
 checkperc> Increasing con cutoff atoms    41   44 from     0.51297E-01 to     0.67327E-01 ref=     2.6953    
 checkperc> Increasing con cutoff atoms    41   47 from     0.35473E-01 to     0.37069E-01 ref=     3.6884    
 checkperc> Increasing con cutoff atoms    42   43 from     0.32284E-03 to     0.32912E-03 ref=     1.0929    
 checkperc> Increasing con cutoff atoms    43   46 from     0.30114E-01 to     0.38333E-01 ref=     2.4720    
 checkperc> Increasing con cutoff atoms    44   47 from     0.21137E-03 to     0.33530E-03 ref=     1.0903    
 checkperc> Increasing con cutoff atoms    45   46 from     0.18713E-02 to     0.53704E-02 ref=     1.7775    
 checkperc> Increasing con cutoff atoms    45   48 from     0.38339E-01 to     0.41593E-01 ref=     2.6578    
 checkperc> Increasing con cutoff atoms    52   54 from     0.31616E-02 to     0.36733E-02 ref=     1.4679    
 checkperc> Increasing con cutoff atoms    52   58 from     0.14756E-01 to     0.22682E-01 ref=     3.3818    
 checkperc> Increasing con cutoff atoms    53   54 from     0.79433E-02 to     0.92753E-02 ref=     2.1204    
 checkperc> Increasing con cutoff atoms    54   64 from     0.66980E-01 to     0.10137     ref=     4.6606    
 checkperc> Increasing con cutoff atoms    54   65 from     0.14947     to     0.17703     ref=     5.8451    
 checkperc> Increasing con cutoff atoms    54   66 from     0.79103E-01 to     0.11835     ref=     6.7435    
 checkperc> Increasing con cutoff atoms    54   76 from     0.14038E-01 to     0.18310E-01 ref=     2.4607    
 checkperc> Increasing con cutoff atoms    54   77 from     0.28702E-01 to     0.34817E-01 ref=     2.5658    
 checkperc> Increasing con cutoff atoms    57   60 from     0.91802E-01 to     0.95768E-01 ref=     2.7162    
 checkperc> Increasing con cutoff atoms    57   71 from     0.11569     to     0.11777     ref=     4.3134    
 checkperc> Increasing con cutoff atoms    57   72 from     0.14775     to     0.16069     ref=     4.1724    
 checkperc> Increasing con cutoff atoms    58   59 from     0.13799E-01 to     0.16514E-01 ref=     2.1038    
 checkperc> Increasing con cutoff atoms    58   74 from     0.14472     to     0.14915     ref=     2.7109    
 checkperc> Increasing con cutoff atoms    60   69 from     0.15675E-02 to     0.19959E-02 ref=     4.6356    
 checkperc> Increasing con cutoff atoms    60   73 from     0.15762E-02 to     0.15947E-02 ref=     2.2449    
 checkperc> Increasing con cutoff atoms    61   69 from     0.23660E-02 to     0.25056E-02 ref=     5.7152    
 checkperc> Increasing con cutoff atoms    61   73 from     0.20659E-02 to     0.22776E-02 ref=     3.3001    
 checkperc> Increasing con cutoff atoms    68   69 from     0.27051E-03 to     0.52399E-03 ref=     2.1624    
 checkperc> Increasing con cutoff atoms    69   71 from     0.22069E-03 to     0.40281E-03 ref=     1.4087    
 checkperc> Increasing con cutoff atoms    74   77 from     0.63534E-02 to     0.68107E-02 ref=     2.0232    
 checkperc> Increasing con cutoff atoms    74   78 from     0.20737E-01 to     0.26169E-01 ref=     2.4899    
 checkperc> Increasing con cutoff atoms    75   78 from     0.46873E-01 to     0.61500E-01 ref=     2.8368    
 checkperc> Increasing con cutoff atoms    76   89 from     0.23693E-01 to     0.27479E-01 ref=     2.4862    
 checkperc> Increasing con cutoff atoms    77   78 from     0.12947E-01 to     0.21166E-01 ref=     2.1308    
 checkperc> Increasing con cutoff atoms    78   83 from     0.24778E-01 to     0.32599E-01 ref=     2.5735    
 checkperc> Increasing con cutoff atoms    78   84 from     0.80612E-01 to     0.97440E-01 ref=     2.7719    
 checkperc> Increasing con cutoff atoms    78   86 from     0.20713E-01 to     0.24683E-01 ref=     3.9236    
 checkperc> Increasing con cutoff atoms    78   89 from     0.51381E-02 to     0.55953E-02 ref=     1.5418    
 checkperc> Increasing con cutoff atoms    78   91 from     0.18705E-01 to     0.27583E-01 ref=     2.4519    
 checkperc> Increasing con cutoff atoms    78   93 from     0.18913E-01 to     0.24486E-01 ref=     3.8538    
 checkperc> Increasing con cutoff atoms    79   83 from     0.79278E-01 to     0.12047     ref=     2.7519    
 checkperc> Increasing con cutoff atoms    79   86 from     0.64621E-01 to     0.15606     ref=     4.1339    
 checkperc> Increasing con cutoff atoms    79   89 from     0.14223E-01 to     0.14662E-01 ref=     2.1386    
 checkperc> Increasing con cutoff atoms    80   85 from     0.84601E-02 to     0.90186E-02 ref=     2.1566    
 checkperc> Increasing con cutoff atoms    81   82 from     0.73935E-02 to     0.98276E-02 ref=     1.7649    
 checkperc> Increasing con cutoff atoms    81   85 from     0.51578E-01 to     0.59867E-01 ref=     2.4610    
 checkperc> Increasing con cutoff atoms    82   84 from     0.52845E-01 to     0.60014E-01 ref=     2.5106    
 checkperc> Increasing con cutoff atoms    83   87 from     0.94950E-02 to     0.11417E-01 ref=     2.4079    
 checkperc> Increasing con cutoff atoms    85   86 from     0.15321E-01 to     0.20875E-01 ref=     2.1536    
 checkperc> Increasing con cutoff atoms    86   87 from     0.20208E-02 to     0.21358E-02 ref=     1.2535    
 checkperc> Increasing con cutoff atoms    87   88 from     0.79009E-02 to     0.12098E-01 ref=     2.1879    
 checkperc> Increasing con cutoff atoms    92   94 from     0.88094E-01 to     0.10586     ref=     2.8610    
 checkperc> Increasing con cutoff atoms   114  133 from     0.15603E-01 to     0.17314E-01 ref=     2.4227    
 checkperc> Increasing con cutoff atoms   144  153 from     0.29222E-02 to     0.76359E-02 ref=     3.5413    
 checkperc> Increasing con cutoff atoms   144  154 from     0.10049E-01 to     0.15157E-01 ref=     4.3795    
 checkperc> Increasing con cutoff atoms   146  147 from     0.12804E-02 to     0.14596E-02 ref=     1.4028    
 checkperc> Increasing con cutoff atoms   146  150 from     0.47978E-02 to     0.53734E-02 ref=     3.4038    
 checkperc> Increasing con cutoff atoms   146  154 from     0.49578E-02 to     0.11871E-01 ref=     3.4040    
 checkperc> Increasing con cutoff atoms   149  153 from     0.19062E-02 to     0.24150E-02 ref=     2.4440    
 checkperc> Increasing con cutoff atoms   150  153 from     0.46619E-02 to     0.51012E-02 ref=     3.4239    
 checkperc> Increasing con cutoff atoms   153  154 from     0.28658E-02 to     0.41294E-02 ref=     1.0786    
 checkperc> Increasing con cutoff atoms   153  155 from     0.29195E-02 to     0.32329E-02 ref=     1.4147    
 checkperc> Increasing con cutoff atoms   154  155 from     0.78709E-02 to     0.92171E-02 ref=     2.1589    
 checkperc> Increasing con cutoff atoms   174  175 from     0.95441E-03 to     0.95702E-03 ref=     1.0912    
 checkperc> Increasing con cutoff atoms   178  179 from     0.16191E-01 to     0.16458E-01 ref=     2.1108    
 checkperc> Increasing con cutoff atoms   209  211 from     0.87249E-03 to     0.17859E-02 ref=     1.0943    
 checkperc> Increasing con cutoff atoms   209  214 from     0.64916E-02 to     0.69661E-02 ref=     2.0836    
 checkperc> Increasing con cutoff atoms   210  213 from     0.11278E-01 to     0.16832E-01 ref=     2.9763    
 checkperc> Increasing con cutoff atoms   214  215 from     0.87939E-02 to     0.10709E-01 ref=     1.6358    
 checkperc> Increasing con cutoff atoms    16   38 from     0.16183E-01 to     0.16248E-01 ref=     2.4637    
 checkperc> Increasing con cutoff atoms    38   42 from     0.25015E-01 to     0.25880E-01 ref=     2.4805    
 checkperc> Increasing con cutoff atoms    40   44 from     0.24209E-01 to     0.24302E-01 ref=     2.5515    
 checkperc> Increasing con cutoff atoms    41   44 from     0.67327E-01 to     0.72280E-01 ref=     2.6953    
 checkperc> Increasing con cutoff atoms    41   47 from     0.37069E-01 to     0.39799E-01 ref=     3.6884    
 checkperc> Increasing con cutoff atoms    43   46 from     0.38333E-01 to     0.38942E-01 ref=     2.4720    
 checkperc> Increasing con cutoff atoms    44   47 from     0.33530E-03 to     0.35329E-03 ref=     1.0903    
 checkperc> Increasing con cutoff atoms    45   46 from     0.53704E-02 to     0.56710E-02 ref=     1.7775    
 checkperc> Increasing con cutoff atoms    52   57 from     0.12773     to     0.13537     ref=     2.7098    
 checkperc> Increasing con cutoff atoms    52   58 from     0.22682E-01 to     0.24090E-01 ref=     3.3818    
 checkperc> Increasing con cutoff atoms    55   57 from     0.16418E-01 to     0.19021E-01 ref=     3.0348    
 checkperc> Increasing con cutoff atoms    55   58 from     0.12032     to     0.12768     ref=     2.4955    
 checkperc> Increasing con cutoff atoms    57   60 from     0.95768E-01 to     0.98243E-01 ref=     2.7162    
 checkperc> Increasing con cutoff atoms    58   74 from     0.14915     to     0.15992     ref=     2.7109    
 checkperc> Increasing con cutoff atoms    69   71 from     0.40281E-03 to     0.42485E-03 ref=     1.4087    
 checkperc> Increasing con cutoff atoms    71   72 from     0.11938E-02 to     0.14394E-02 ref=     1.0798    
 checkperc> Increasing con cutoff atoms    81   85 from     0.59867E-01 to     0.60489E-01 ref=     2.4610    
 checkperc> Increasing con cutoff atoms    83   87 from     0.11417E-01 to     0.13021E-01 ref=     2.4079    
 checkperc> Increasing con cutoff atoms   149  150 from     0.14345E-02 to     0.14464E-02 ref=     1.0819    
 checkperc> Increasing con cutoff atoms   149  153 from     0.24150E-02 to     0.36509E-02 ref=     2.4440    
 checkperc> Increasing con cutoff atoms   150  151 from     0.64561E-02 to     0.95170E-02 ref=     2.1640    
 checkperc> Increasing con cutoff atoms   150  152 from     0.13711E-01 to     0.15361E-01 ref=     2.4917    
 checkperc> Increasing con cutoff atoms   150  153 from     0.51012E-02 to     0.85303E-02 ref=     3.4239    
 checkperc> Increasing con cutoff atoms   151  153 from     0.93834E-03 to     0.12396E-02 ref=     1.4083    
 checkperc> Increasing con cutoff atoms   178  179 from     0.16458E-01 to     0.16650E-01 ref=     2.1108    
 checkperc> Increasing con cutoff atoms   211  214 from     0.54002E-01 to     0.59311E-01 ref=     2.4559    
 checkperc> Increasing con cutoff atoms   214  215 from     0.10709E-01 to     0.11626E-01 ref=     1.6358    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1571 steps. Energy=    -449.1768972       time=      19.47
 Minus side of path:                    1883 steps. Energy=    -454.7172378       time=      25.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.1768972  4.4929         -444.6839562  10.033         -454.7172378  69.608  63.122   2.832  76.989
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms   141  144 from     0.56635E-02 to     0.58946E-02 ref=     2.2379    
 checkperc> Increasing con cutoff atoms   196  200 from     0.28583E-01 to     0.30004E-01 ref=     2.4779    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     3284.9    
 decide> The unconnected minima in the chain and their distances are:
     2       13.53     5     6        9.27     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=   163
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     56 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     81 steps, energy/image=    -443.7161314     RMS=.3325902460     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   18.67     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 175 RMS= 0.0317 Dev= 0.45% S= 13.59 time= 6.62
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=  26.65

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1254 steps. Energy=    -448.4480262       time=      14.63
 Minus side of path:                    1283 steps. Energy=    -449.1768972       time=      15.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.4480262 0.41911E-02     -448.4438351 0.73306         -449.1768972  13.653  13.535   2.850  76.483
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 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=   204
 intlbfgs> Freezing    203 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=    -449.2989592     RMS=.2422633633     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   9.668     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1565 Dev= 0.14% S= 9.30 time= 1.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=  24.67

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1264 steps. Energy=    -454.8391627       time=      15.23
 Minus side of path:                    1278 steps. Energy=    -454.7172378       time=      13.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.8391627  1.0980         -453.7411752 0.97606         -454.7172378  10.185   9.268   1.859 117.260
        Known (#1)                                              Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -454.8391627  1.0980        -453.7411752 0.97606        -454.7172378  10.185   9.268   1.859 117.260
   2     -454.7172378  10.033        -444.6839562  4.4929        -449.1768972  69.608  63.122   2.832  76.989
   3     -449.1768972 0.73306        -448.4438351 0.41911E-02    -448.4480262  13.653  13.535   2.850  76.483

 Number of TS in the path       =      3
 Number of cycles               =      2

 Elapsed time=                               429.16
 OPTIM> # of energy calls=                          6 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=             32266 time=         241.00 %= 56.2
 OPTIM> # of energy+gradient+Hessian calls=       239 time=          69.98 %= 16.3
