
 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 05/24/2012 at 11:24:40
  [-O]verwriting output

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


 Here is the input file:

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

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

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

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

                                                                                

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

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

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

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

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

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


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

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    107
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  321 Cartesian coordinates will be optimised for  107 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 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> 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


 KeyInt>> Using natural internal coordinates. # of coords =        315
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         65      3594
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -528.4369367     RMS force=    0.8667194815E-06
 OPTIM> Final energy  =    -534.1270668     RMS force=    0.9986371122E-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 is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     8812.1    
 decide> The unconnected minima in the chain and their distances are:
     2       20.66     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 2_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.2110 Dev= 1.41% S= 31.06 time= 2.72
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   7.78

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     635 steps. Energy=    -532.4307802       time=       1.78
 Minus side of path:                     842 steps. Energy=    -531.9479887       time=       2.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4307802  3.6598         -528.7709464  3.1770         -531.9479887  19.812  10.704  14.802   7.229
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     4717.7    
 decide> The unconnected minima in the chain and their distances are:
     2        8.83     3     4       15.91     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5327 Dev= 0.41% S= 11.16 time= 0.40
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   5.42

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     653 steps. Energy=    -534.3886288       time=       1.96
 Minus side of path:                     606 steps. Energy=    -531.6973032       time=       1.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3886288  4.1084         -530.2802217  1.4171         -531.6973032   9.586   8.003  12.137   8.816
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 2.0773 Dev= 0.65% S= 18.27 time= 1.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   6.25

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     618 steps. Energy=    -532.9691188       time=       1.68
 Minus side of path:                     734 steps. Energy=    -530.1720395       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9691188  3.7953         -529.1738421 0.99820         -530.1720395  17.146  11.157   3.070  34.854
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=     2706.9    
 decide> The unconnected minima in the chain and their distances are:
     2        5.01     5     6        6.71     3     4        6.53     8     7       12.60     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0856 Dev= 0.09% S= 5.13 time= 0.40
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   4.01

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     597 steps. Energy=    -534.1270668       time=       1.56
 Minus side of path:                     658 steps. Energy=    -534.3886289       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.1270668 0.10595         -534.0211120 0.36752         -534.3886289   5.590   5.012   6.199  17.261
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 6_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5137 Dev= 0.58% S= 7.88 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   6.51

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1050 steps. Energy=    -536.0370170       time=       3.09
 Minus side of path:                     612 steps. Energy=    -532.4786512       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0370170  5.7021         -530.3348719  2.1438         -532.4786512  19.719  15.801   2.648  40.413
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5347 Dev= 0.24% S= 7.62 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   4.11

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     611 steps. Energy=    -530.1720395       time=       1.68
 Minus side of path:                     631 steps. Energy=    -532.4307802       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.1720395 0.57268         -529.5993554  2.8314         -532.4307802   9.670   5.432  14.316   7.474
        Known (#8)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1915 Dev= 0.02% S= 12.80 time= 0.74
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.67

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     577 steps. Energy=    -528.4369367       time=       1.49
 Minus side of path:                     729 steps. Energy=    -532.9220231       time=       1.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.4369367 0.28267E-01     -528.4086699  4.5134         -532.9220231  12.604  11.826   3.783  28.284
        Known (#1)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      4 missing connections, weight=     682.81    
 decide> The unconnected minima in the chain and their distances are:
     6        7.19    10    10        5.81     3     4        3.77    11     7        3.93    12 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5809 Dev= 0.40% S= 8.12 time= 0.39
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  24.42

 tryconnect> 70-iteration DNEB run for minima 3_U and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1574 Dev= 0.08% S= 5.85 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.27

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     585 steps. Energy=    -532.4307802       time=       1.43
 Minus side of path:                     578 steps. Energy=    -532.3570695       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4307802 0.82961E-01     -532.3478191 0.92504E-02     -532.3570695   1.942   1.887  10.798   9.909
        Known (#3)                                              *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.3078 Dev= 1.26% S= 4.40 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.79

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     728 steps. Energy=    -531.9479887       time=       1.85
 Minus side of path:                     742 steps. Energy=    -531.9253418       time=       1.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9479887 0.67980         -531.2681902 0.65715         -531.9253418  16.843  14.888   4.850  22.063
        Known (#4)                                              *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0657 Dev= 0.04% S= 3.96 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.50

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     562 steps. Energy=    -532.9691188       time=       1.38
 Minus side of path:                     552 steps. Energy=    -532.9220231       time=       1.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9691188 0.21073         -532.7583845 0.16364         -532.9220231   4.166   3.930  10.365  10.323
        Known (#7)                                              Known (#12)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 14 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     320.95    
 decide> The unconnected minima in the chain and their distances are:
     6        5.98    13     4        3.77    11 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 5.7167 Dev= 1.06% S= 7.31 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.94
 isnewts> transition state is the same as number        5 energy=     -530.3348718993
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     612 steps. Energy=    -532.4786512       time=       1.55
 Minus side of path:                    1058 steps. Energy=    -536.0370170       time=       3.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4786512  2.1438         -530.3348719  5.7021         -536.0370170  19.717  15.799   2.640  40.537
        Known (#10)                                             Known (#9)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 4_U and 11_S using 8 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.8720372697    
 Double-ended search iterations= 280 RMS= 0.2068 Dev= 2.12% S= 5.33 time= 4.63
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.15

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     610 steps. Energy=    -531.9479887       time=       1.52
 Minus side of path:                     598 steps. Energy=    -532.4307802       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9479887  8.1933         -523.7546679  8.6761         -532.4307802   4.121   3.773  26.954   3.970
        Known (#4)                                              Known (#11)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     427.12    
 decide> The unconnected minima in the chain and their distances are:
     6        5.98    13 
 

 tryconnect> 455-iteration DNEB run for minima 6_F and 13_S using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0108 Dev= 2.70% S= 12.36 time= 12.06
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.27
 isnewts> transition state is the same as number        5 energy=     -530.3348718993
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     604.00    
 decide> The unconnected minima in the chain and their distances are:
     6        6.71     3 
 

 tryconnect> 525-iteration DNEB run for minima 3_S and 6_F using 15 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1433940004    
 Double-ended search iterations= 525 RMS= 0.0106 Dev= 3.86% S= 14.04 time= 15.93
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.16
 isnewts> transition state is the same as number        5 energy=     -530.3348718993
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     640.68    
 decide> The unconnected minima in the chain and their distances are:
     6        5.98    13 
 

 tryconnect> 805-iteration DNEB run for minima 6_F and 13_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.7242371427E-01
 Double-ended search iterations= 805 RMS= 0.0082 Dev= 4.94% S= 13.65 time= 37.31
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.80
 isnewts> transition state is the same as number        5 energy=     -530.3348718993
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     725.26    
 decide> The unconnected minima in the chain and their distances are:
     2        8.98    13 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6924 Dev= 0.44% S= 11.18 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.47
 isnewts> transition state is the same as number        2 energy=     -530.2802217164
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     613 steps. Energy=    -531.6973032       time=       1.50
 Minus side of path:                     663 steps. Energy=    -534.3886289       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6973032  1.4171         -530.2802217  4.1084         -534.3886289   9.587   8.005  12.059   8.873
        Known (#6)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     856.32    
 decide> The unconnected minima in the chain and their distances are:
     6        7.19    10    10        4.82    13 
 

 tryconnect> 560-iteration DNEB run for minima 6_F and 10_U using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 560 RMS= 0.0647 Dev= 8.21% S= 10.95 time= 18.07
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.12
 isnewts> transition state is the same as number        5 energy=     -530.3348718985
 tryconnect> Will not repeat search for TS      1 same as TS      5

 tryconnect> 70-iteration DNEB run for minima 10_U and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0531 Dev= 0.12% S= 4.84 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.19

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     624 steps. Energy=    -532.3570695       time=       1.53
 Minus side of path:                     610 steps. Energy=    -532.4786512       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3570695 0.43679E-01     -532.3133901 0.16526         -532.4786512   5.464   4.817   2.154  49.669
        Known (#13)                                             Known (#10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     905.99    
 decide> The unconnected minima in the chain and their distances are:
     6        6.71     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 6_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.2036849863E-01
 Double-ended search iterations= 805 RMS= 0.0294 Dev= 4.06% S= 15.33 time= 37.24
 Following    2 images are candidates for TS:    2   12  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         48
 Converged to TS (number of iterations):         11
 DNEB run yielded 2 true transition state(s) time=   7.33
 isnewts> transition state is the same as number        8 energy=     -532.3478190566
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        5 energy=     -530.3348718993
 tryconnect> Will not repeat search for TS      2 same as TS      5

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     592 steps. Energy=    -532.4307802       time=       1.44
 Minus side of path:                     599 steps. Energy=    -532.3570695       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4307802 0.82961E-01     -532.3478191 0.92504E-02     -532.3570695   1.942   1.887  10.797   9.911
        Known (#3)                                              Known (#13)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1016.0    
 decide> The unconnected minima in the chain and their distances are:
     5       10.05    13 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 13_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2792 Dev= 0.96% S= 12.58 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.57
 isnewts> transition state is the same as number        2 energy=     -530.2802217159
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1102.6    
 decide> The unconnected minima in the chain and their distances are:
     2       10.33    10 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 10_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2145 Dev= 0.15% S= 12.36 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.65

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1035 steps. Energy=    -536.0370170       time=       2.85
 Minus side of path:                     648 steps. Energy=    -534.5085172       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0370170  5.6584         -530.3786524  4.1299         -534.5085172  21.910  18.778   3.472  30.818
        Known (#9)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 15 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     63.237    
 decide> The unconnected minima in the chain and their distances are:
     5        3.98    15 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0799 Dev= 0.11% S= 4.00 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.81

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     616 steps. Energy=    -534.5085172       time=       1.50
 Minus side of path:                     599 steps. Energy=    -534.3886288       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5085172 0.14299         -534.3655276 0.23101E-01     -534.3886288   4.116   3.984   2.450  43.680
        Known (#15)                                             Known (#5)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -528.4369367 0.28267E-01    -528.4086699  4.5134        -532.9220231  12.604  11.826   3.783  28.284
  10     -532.9220231 0.16364        -532.7583845 0.21073        -532.9691188   4.166   3.930  10.365  10.323
   3     -532.9691188  3.7953        -529.1738421 0.99820        -530.1720395  17.146  11.157   3.070  34.854
   6     -530.1720395 0.57268        -529.5993554  2.8314        -532.4307802   9.670   5.432  14.316   7.474
  12     -532.4307802  8.6761        -523.7546679  8.1933        -531.9479887   4.121   3.773  26.954   3.970
   1     -531.9479887  3.1770        -528.7709464  3.6598        -532.4307802  19.812  10.704  14.802   7.229
   8     -532.4307802 0.82961E-01    -532.3478191 0.92504E-02    -532.3570695   1.942   1.887  10.798   9.909
  14     -532.3570695 0.43679E-01    -532.3133901 0.16526        -532.4786512   5.464   4.817   2.154  49.669
   5     -532.4786512  2.1438        -530.3348719  5.7021        -536.0370170  19.719  15.801   2.648  40.413
  16     -536.0370170  5.6584        -530.3786524  4.1299        -534.5085172  21.910  18.778   3.472  30.818
  17     -534.5085172 0.14299        -534.3655276 0.23101E-01    -534.3886288   4.116   3.984   2.450  43.680
   4     -534.3886288 0.36752        -534.0211120 0.10595        -534.1270668   5.590   5.012   6.199  17.261

 Number of TS in the path       =     12
 Number of cycles               =     14

 Elapsed time=                               322.12
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            106411 time=         211.75 %= 65.7
 OPTIM> # of energy+gradient+Hessian calls=      1056 time=          58.14 %= 18.0
