
 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 22:12:20
  [-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=    -449.4734289     RMS force=    0.9533708215E-06
 OPTIM> Final energy  =    -449.2136111     RMS force=    0.9795064463E-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      98.53004503    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.45883E+06
 decide> The unconnected minima in the chain and their distances are:
     2       77.03     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=     9
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1425 fraction=    0.990000 images=     9 time=       2.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1450 steps, energy/image=     392.8495405     RMS=17.66434782     images=  10
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   83.65     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 805 RMS= 0.0341 Dev= 5.37% S= 90.18 time= 141.77
 Following    2 images are candidates for TS:    6   10  
 Converged to TS (number of iterations):        109
 Converged to TS (number of iterations):         98
 DNEB run yielded 2 true transition state(s) time= 132.16

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1474 steps. Energy=    -450.4987810       time=      17.74
 Minus side of path:                    1966 steps. Energy=    -451.1805307       time=      27.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.4987810  1.9576         -448.5411457  2.6394         -451.1805307  55.970  51.753   2.311  94.323
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    36   40 from     0.18127E-01 to     0.18327E-01 ref=     2.5121    
 checkperc> Increasing con cutoff atoms    93   95 from     0.37592E-02 to     0.38158E-02 ref=     1.5417    
 checkperc> Increasing con cutoff atoms    94   96 from     0.68583E-01 to     0.74040E-01 ref=     2.4964    
 checkperc> Increasing con cutoff atoms    96   97 from     0.75046E-02 to     0.83114E-02 ref=     1.7597    
 checkperc> Increasing con cutoff atoms    97   98 from     0.11289E-01 to     0.11913E-01 ref=     2.1520    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1326 steps. Energy=    -449.7256683       time=      15.02
 Minus side of path:                    1407 steps. Energy=    -450.3896982       time=      16.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.7256683  1.2748         -448.4508470  1.9389         -450.3896982  28.064  24.056   2.158 101.012
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    36   40 from     0.18327E-01 to     0.18440E-01 ref=     2.5121    
 checkperc> Increasing con cutoff atoms    94   96 from     0.74040E-01 to     0.84982E-01 ref=     2.4964    
 checkperc> Increasing con cutoff atoms    97  103 from     0.59811E-01 to     0.76409E-01 ref=     2.7989    
 checkperc> Increasing con cutoff atoms   111  113 from     0.77635E-02 to     0.81782E-02 ref=     3.1329    
 checkperc> Increasing con cutoff atoms    36   40 from     0.18440E-01 to     0.18569E-01 ref=     2.5121    
 checkperc> Increasing con cutoff atoms    43   48 from     0.11668E-01 to     0.11681E-01 ref=     2.0495    
 checkperc> Increasing con cutoff atoms   103  104 from     0.23150E-02 to     0.30646E-02 ref=     1.2349    
 checkperc> Increasing con cutoff atoms   125  128 from     0.32044E-02 to     0.36569E-02 ref=     1.4883    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     37470.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.84     6     5        8.00     3     4       30.29     1 
 

 tryconnect> Interpolation for minima 2_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=   125
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    154 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    179 steps, energy/image=    -442.8879042     RMS=.9004137435     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   25.54     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0455 Dev= 1.62% S= 22.76 time= 13.10
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=  27.04

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1333 steps. Energy=    -450.0835994       time=      15.05
 Minus side of path:                    1307 steps. Energy=    -449.2136111       time=      14.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0835994  3.8850         -446.1986137  3.0150         -449.2136111  15.063  12.318  23.481   9.284
        *NEW* (Placed in 7)                                     Known (#2)
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 3_U 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=   207
 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=    -445.6114476     RMS=.1215177208     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   8.414     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0362 Dev= 0.31% S= 8.01 time= 1.07
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 117.37

 tryconnect> Interpolation for minima 1_S and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    31
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    264 fraction=    0.990000 images=     6 time=       0.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    289 steps, energy/image=    -438.4044098     RMS=.5294625439     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   53.09     Attempts, images and iterations=     0    15   525
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 525 RMS= 0.0464 Dev= 0.81% S= 31.72 time= 59.01
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=  52.04

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1339 steps. Energy=    -450.9590967       time=      14.31
 Minus side of path:                    1557 steps. Energy=    -449.6717604       time=      17.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.9590967  1.6676         -449.2915350 0.38023         -449.6717604  35.686  32.905   1.797 121.299
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    18   34 from     0.92495E-01 to     0.92793E-01 ref=     3.2982    
 checkperc> Increasing con cutoff atoms    78   79 from     0.30287E-02 to     0.30665E-02 ref=     1.0887    
 checkperc> Increasing con cutoff atoms     5   14 from     0.39717E-02 to     0.40165E-02 ref=     2.4508    
 checkperc> Increasing con cutoff atoms    13   14 from     0.11147E-01 to     0.11149E-01 ref=     2.2596    
 checkperc> Increasing con cutoff atoms    13   16 from     0.63407E-01 to     0.63514E-01 ref=     2.8870    
 checkperc> Increasing con cutoff atoms    16   19 from     0.95640E-02 to     0.97683E-02 ref=     2.1521    
 checkperc> Increasing con cutoff atoms    19   21 from     0.20142E-01 to     0.20228E-01 ref=     2.1052    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      4 missing connections, weight=     34755.    
 decide> The unconnected minima in the chain and their distances are:
     7       13.85     6     5        8.00     3     4       12.64     8     9       30.71     1 
 

 tryconnect> Interpolation for minima 6_U and 7_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   150
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     69 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     94 steps, energy/image=    -445.4306292     RMS=.9436229385E-01 images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      6     7 dist=   14.83     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.0185 Dev= 0.22% S= 13.87 time= 4.27
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=  24.91

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1605 steps. Energy=    -452.0651925       time=      18.33
 Minus side of path:                    1292 steps. Energy=    -450.0835994       time=      13.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.0651925  1.9991         -450.0661004 0.17499E-01     -450.0835994  23.252  21.892   1.758 124.014
        *NEW* (Placed in 10)                                    Known (#7)
 checkperc> Increasing con cutoff atoms    36   40 from     0.18569E-01 to     0.18712E-01 ref=     2.5121    
 checkperc> Increasing con cutoff atoms    40   44 from     0.24036E-01 to     0.24141E-01 ref=     2.5513    
 checkperc> Increasing con cutoff atoms    40   45 from     0.17662E-01 to     0.17663E-01 ref=     3.4881    
 checkperc> Increasing con cutoff atoms    40   53 from     0.34873E-01 to     0.35198E-01 ref=     2.5450    
 checkperc> Increasing con cutoff atoms    43   48 from     0.11681E-01 to     0.11734E-01 ref=     2.0495    
 checkperc> Increasing con cutoff atoms    50   53 from     0.11977E-01 to     0.12114E-01 ref=     2.0114    
 checkperc> Increasing con cutoff atoms    78   93 from     0.22747E-01 to     0.24764E-01 ref=     3.8609    
 checkperc> Increasing con cutoff atoms   103  104 from     0.30646E-02 to     0.34515E-02 ref=     1.2349    
 checkperc> Increasing con cutoff atoms   125  130 from     0.11516E-01 to     0.12548E-01 ref=     2.0717    
 Unconnected minimum 10 found its way to F set.

 tryconnect> Interpolation for minima 3_U and 5_U 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=   207
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -445.4740429     RMS=.1158232648     images=  15
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   8.721     Attempts, images and iterations=     1    20   700
 lbfgs> Final DNEB force constant     0.9614210899    
 Double-ended search iterations= 700 RMS= 0.0123 Dev= 5.89% S= 10.00 time= 105.54
 Following    1 images are candidates for TS:   19  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=  20.08

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1306 steps. Energy=    -450.4987810       time=      13.77
 Minus side of path:                    1271 steps. Energy=    -449.7256683       time=      13.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.4987810 0.81546         -449.6833170 0.42351E-01     -449.7256683   8.077   7.996   7.367  29.592
        Known (#3)                                              Known (#5)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_U and 8_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   169
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     51 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     76 steps, energy/image=    -446.2885876     RMS=.6599877266E-01 images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      4     8 dist=   13.08     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0551 Dev= 0.22% S= 12.67 time= 2.37
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=  30.40

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1308 steps. Energy=    -451.1805307       time=      13.91
 Minus side of path:                    1281 steps. Energy=    -450.9590967       time=      13.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.1805307 0.35096         -450.8295752 0.12952         -450.9590967  13.871  12.643   2.513  86.756
        Known (#4)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_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=    50
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    178 fraction=    0.990000 images=     3 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    203 steps, energy/image=    -439.4630640     RMS=1.738992754     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      1     9 dist=   34.14     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0276 Dev= 0.38% S= 31.46 time= 26.30
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=  30.92

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1347 steps. Energy=    -449.4734289       time=      14.15
 Minus side of path:                    1346 steps. Energy=    -449.6717604       time=      14.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.4734289 0.39388         -449.0795503 0.59221         -449.6717604  31.827  30.751   2.950  73.907
        Known (#1)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     5333.6    
 decide> The unconnected minima in the chain and their distances are:
     7       13.85     6 
 

 tryconnect> Interpolation for minima 6_S and 7_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   150
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     69 fraction=    0.990000 images=    15 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     94 steps, energy/image=    -444.0652500     RMS=1.309261026     images=  15
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      6     7 dist=   23.55     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.5958316896E-01
 Double-ended search iterations= 805 RMS= 0.0120 Dev= 3.20% S= 14.69 time= 140.20
 Following    1 images are candidates for TS:   18  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=  21.44
 isnewts> transition state is the same as number        5 energy=     -450.0661004015
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1587 steps. Energy=    -452.0651925       time=      18.13
 Minus side of path:                    1297 steps. Energy=    -450.0835994       time=      13.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.0651925  1.9991         -450.0661004 0.17499E-01     -450.0835994  23.225  21.861   1.766 123.466
        Known (#10)                                             Known (#7)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     14971.    
 decide> The unconnected minima in the chain and their distances are:
    10       24.62     6 
 

 tryconnect> Interpolation for minima 6_S and 10_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=    76
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    143 fraction=    0.990000 images=     3 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    168 steps, energy/image=    -428.6686055     RMS=5.717360072     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      6    10 dist=   28.37     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0379 Dev= 1.26% S= 25.10 time= 17.04
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=  23.91

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1433 steps. Energy=    -452.0651925       time=      15.53
 Minus side of path:                    1274 steps. Energy=    -450.3896982       time=      13.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.0651925  1.7002         -450.3649619 0.24736E-01     -450.3896982  25.472  24.658   1.919 113.625
        Known (#10)                                             Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -449.4734289 0.39388        -449.0795503 0.59221        -449.6717604  31.827  30.751   2.950  73.907
   4     -449.6717604 0.38023        -449.2915350  1.6676        -450.9590967  35.686  32.905   1.797 121.299
   7     -450.9590967 0.12952        -450.8295752 0.35096        -451.1805307  13.871  12.643   2.513  86.756
   1     -451.1805307  2.6394        -448.5411457  1.9576        -450.4987810  55.970  51.753   2.311  94.323
   6     -450.4987810 0.81546        -449.6833170 0.42351E-01    -449.7256683   8.077   7.996   7.367  29.592
   2     -449.7256683  1.2748        -448.4508470  1.9389        -450.3896982  28.064  24.056   2.158 101.012
  10     -450.3896982 0.24736E-01    -450.3649619  1.7002        -452.0651925  25.472  24.658   1.919 113.625
   5     -452.0651925  1.9991        -450.0661004 0.17499E-01    -450.0835994  23.252  21.892   1.758 124.014
   3     -450.0835994  3.8850        -446.1986137  3.0150        -449.2136111  15.063  12.318  23.481   9.284

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

 Elapsed time=                              1325.69
 OPTIM> # of energy calls=                         20 time=           0.15 %=  0.0
 OPTIM> # of energy+gradient calls=            112607 time=         843.99 %= 63.7
 OPTIM> # of energy+gradient+Hessian calls=       739 time=         209.00 %= 15.8
