
 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 18:19:06
  [-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> 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
 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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -448.1322745     RMS force=    0.9323932179E-06
 OPTIM> Final energy  =    -454.8406056     RMS force=    0.9062683484E-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=    0.12202E+07
 decide> The unconnected minima in the chain and their distances are:
     2      106.86     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8803147734E-01
 Double-ended search iterations= 805 RMS= 0.1530 Dev= 3.02% S= 131.73 time= 140.36
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        198
 DNEB run yielded 1 true transition state(s) time= 109.57

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1309 steps. Energy=    -448.1322745       time=      15.34
 Minus side of path:                    1972 steps. Energy=    -449.4943956       time=      26.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1322745 0.12740E-01     -448.1195347  1.3749         -449.4943956  59.381  58.656   1.750 124.543
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.20594E+07
 decide> The unconnected minima in the chain and their distances are:
     2      127.23     3 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 3_S using 23 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1580918855    
 Double-ended search iterations= 805 RMS= 0.1099 Dev= 2.01% S= 151.07 time= 137.44
 Following    2 images are candidates for TS:   10   17  
 Converged to TS (number of iterations):        174
 Converged to TS (number of iterations):        150
 DNEB run yielded 2 true transition state(s) time= 162.65

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1503 steps. Energy=    -449.3735542       time=      18.74
 Minus side of path:                    2020 steps. Energy=    -451.9072542       time=      36.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.3735542  1.7015         -447.6720878  4.2352         -451.9072542  84.257  72.203   2.050 106.343
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1495 steps. Energy=    -449.7324631       time=      20.81
 Minus side of path:                    1355 steps. Energy=    -449.1598739       time=      18.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.7324631  2.0566         -447.6759116  1.4840         -449.1598739  43.788  39.394   4.339  50.237
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=    0.15469E+06
 decide> The unconnected minima in the chain and their distances are:
     2       45.42     5     4       37.46     6     6       20.37     3 
 

 tryconnect> 455-iteration DNEB run for minima 2_F and 5_U using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0749 Dev= 2.20% S= 51.54 time= 44.95
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=  47.86

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1306 steps. Energy=    -451.9072542       time=      15.61
 Minus side of path:                    1719 steps. Energy=    -456.9838319       time=      23.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.9072542  2.8642         -449.0430950  7.9407         -456.9838319  56.440  50.986   1.751 124.482
        Known (#5)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 385-iteration DNEB run for minima 4_U and 6_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3804669723    
 Double-ended search iterations= 385 RMS= 0.0580 Dev= 1.24% S= 42.53 time= 31.65
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=  56.04

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1624 steps. Energy=    -449.7324631       time=      19.44
 Minus side of path:                    1421 steps. Energy=    -449.3735542       time=      15.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.7324631  1.6430         -448.0894612  1.2841         -449.3735542  57.106  37.795   2.074 105.130
        Known (#6)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 3_S and 6_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 210 RMS= 0.1751 Dev= 0.82% S= 23.00 time= 9.46
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        116
 DNEB run yielded 1 true transition state(s) time=  93.93

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1618 steps. Energy=    -450.8409160       time=      22.78
 Minus side of path:                    2107 steps. Energy=    -451.3363196       time=      31.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.8409160  5.5878         -445.2531560  6.0832         -451.3363196  54.189  29.383   2.974  73.306
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     45570.    
 decide> The unconnected minima in the chain and their distances are:
     2       30.60     8     6       20.37     3 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 8_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0253 Dev= 0.32% S= 31.90 time= 21.63
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=  50.87

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1321 steps. Energy=    -456.9408190       time=      14.12
 Minus side of path:                    1221 steps. Energy=    -454.8406056       time=      12.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.9408190  2.3262         -454.6146615 0.22594         -454.8406056  34.394  32.915   2.169 100.522
        *NEW* (Placed in 11)                                    Known (#2)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 3_S and 6_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 805 RMS= 0.0480 Dev= 6.60% S= 32.93 time= 138.07
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=  78.46
 isnewts> transition state is the same as number        6 energy=     -445.2531560204
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    2043 steps. Energy=    -451.3363196       time=      40.03
 Minus side of path:                    1640 steps. Energy=    -450.8409160       time=      20.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.3363196  6.0832         -445.2531560  5.5878         -450.8409160  54.183  29.367   2.972  73.339
        Known (#10)                                             Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=    0.13521E+06
 decide> The unconnected minima in the chain and their distances are:
    11       19.19     8     4       50.42     3 
 

 tryconnect> 175-iteration DNEB run for minima 8_U and 11_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0547 Dev= 0.04% S= 19.45 time= 6.54
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=  39.00

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1232 steps. Energy=    -456.9838319       time=      15.16
 Minus side of path:                    1237 steps. Energy=    -456.9408190       time=      15.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.9838319 0.52389         -456.4599393 0.48088         -456.9408190  20.691  19.189   2.963  73.571
        Known (#8)                                              Known (#11)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 525-iteration DNEB run for minima 3_S and 4_F using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 525 RMS= 0.0948 Dev= 4.33% S= 61.57 time= 59.49
 Following    2 images are candidates for TS:    6    9  
 Converged to TS (number of iterations):        100
 Converged to TS (number of iterations):        126
 DNEB run yielded 2 true transition state(s) time= 127.50
 isnewts> transition state is the same as number        5 energy=     -448.0894611569
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1347 steps. Energy=    -449.6213104       time=      14.42
 Minus side of path:                    1300 steps. Energy=    -449.1980174       time=      13.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.6213104 0.47647         -449.1448359 0.53181E-01     -449.1980174  13.770   9.506   4.478  48.678
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1600 steps. Energy=    -449.7324631       time=      18.78
 Minus side of path:                    1406 steps. Energy=    -449.3735542       time=      15.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.7324631  1.6430         -448.0894612  1.2841         -449.3735542  57.104  37.793   2.071 105.238
        Known (#6)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     32984.    
 decide> The unconnected minima in the chain and their distances are:
     6       23.87    12    12       26.86     3 
 

 tryconnect> 245-iteration DNEB run for minima 6_F and 12_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 245 RMS= 0.3976 Dev= 3.30% S= 27.52 time= 12.27
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=  59.38
 tryconnect> Transition state with energy     -302.9806817     ignored

 tryconnect> 280-iteration DNEB run for minima 3_S and 12_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0090 Dev= 0.02% S= 27.02 time= 16.87
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=  40.22

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1317 steps. Energy=    -449.4943956       time=      14.49
 Minus side of path:                    1356 steps. Energy=    -449.6213104       time=      15.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.4943956 0.24692E-01     -449.4697039 0.15161         -449.6213104  27.336  26.867   1.665 130.906
        Known (#3)                                              Known (#12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     13788.    
 decide> The unconnected minima in the chain and their distances are:
     6       23.98    13 
 

 tryconnect> 245-iteration DNEB run for minima 6_F and 13_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 245 RMS= 0.2072 Dev= 1.48% S= 27.37 time= 12.48
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=  55.81
 isnewts> transition state is the same as number       10 energy=     -449.1448359143
 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:                    1369 steps. Energy=    -449.6213104       time=      16.39
 Minus side of path:                    1303 steps. Energy=    -449.1980174       time=      15.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.6213104 0.47647         -449.1448359 0.53181E-01     -449.1980174  13.769   9.504   4.482  48.635
        Known (#12)                                             Known (#13)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     23731.    
 decide> The unconnected minima in the chain and their distances are:
     4       28.74    13 
 

 tryconnect> 280-iteration DNEB run for minima 4_F and 13_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 280 RMS= 0.2976 Dev= 1.23% S= 35.37 time= 16.54
 Following    2 images are candidates for TS:    4    6  
 Converged to TS (number of iterations):        188
 Converged to TS (number of iterations):        157
 DNEB run yielded 2 true transition state(s) time= 212.65
 isnewts> transition state is the same as number       14 energy=     -446.1543792209
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1767 steps. Energy=    -449.6213104       time=      28.13
 Minus side of path:                    1413 steps. Energy=    -448.8344719       time=      17.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.6213104  3.4669         -446.1543792  2.6801         -448.8344719  63.773  54.813   1.929 113.037
        Known (#12)                                             *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to S set.

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1749 steps. Energy=    -449.6213104       time=      24.71
 Minus side of path:                    1387 steps. Energy=    -448.8344719       time=      19.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.6213104  3.4669         -446.1543792  2.6801         -448.8344719  63.785  54.823   1.928 113.080
        Known (#12)                                             Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     27200.    
 decide> The unconnected minima in the chain and their distances are:
     6       23.87    12 
 

 tryconnect> 805-iteration DNEB run for minima 6_F and 12_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2118582465    
 Double-ended search iterations= 805 RMS= 0.0556 Dev= 5.55% S= 38.25 time= 138.88
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=  64.92

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    2102 steps. Energy=    -450.9636282       time=      30.44
 Minus side of path:                    1348 steps. Energy=    -450.5419255       time=      14.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.9636282  7.2511         -443.7125251  6.8294         -450.5419255  65.103  57.480   1.978 110.201
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 16 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     27575.    
 decide> The unconnected minima in the chain and their distances are:
     6       23.98    13 
 

 tryconnect> 805-iteration DNEB run for minima 6_F and 13_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 805 RMS= 0.0426 Dev= 5.75% S= 38.22 time= 137.83
 Following    2 images are candidates for TS:   14   23  
 Converged to TS (number of iterations):         80
 Converged to TS (number of iterations):         19
 DNEB run yielded 2 true transition state(s) time=  84.75
 isnewts> transition state is the same as number       16 energy=     -443.7125251461
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       10 energy=     -449.1448359141
 tryconnect> Will not repeat search for TS      2 same as TS     10

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1360 steps. Energy=    -450.5419255       time=      16.26
 Minus side of path:                    2088 steps. Energy=    -450.9636282       time=      34.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5419255  6.8294         -443.7125251  7.2511         -450.9636282  65.151  57.529   1.967 110.801
        Known (#16)                                             Known (#15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 16 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     35508.    
 decide> The unconnected minima in the chain and their distances are:
     4       32.87    12 
 

 tryconnect> 315-iteration DNEB run for minima 4_F and 12_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 315 RMS= 0.2755 Dev= 2.05% S= 40.51 time= 21.78
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=  45.21

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1436 steps. Energy=    -448.8344719       time=      20.28
 Minus side of path:                    1385 steps. Energy=    -449.3735542       time=      20.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8344719  7.7234         -441.1110763  8.2625         -449.3735542  39.915  36.955   2.062 105.718
        Known (#14)                                             Known (#4)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -448.1322745 0.12740E-01    -448.1195347  1.3749        -449.4943956  59.381  58.656   1.750 124.543
  12     -449.4943956 0.24692E-01    -449.4697039 0.15161        -449.6213104  27.336  26.867   1.665 130.906
  14     -449.6213104  3.4669        -446.1543792  2.6801        -448.8344719  63.773  54.813   1.929 113.037
  18     -448.8344719  7.7234        -441.1110763  8.2625        -449.3735542  39.915  36.955   2.062 105.718
   2     -449.3735542  1.7015        -447.6720878  4.2352        -451.9072542  84.257  72.203   2.050 106.343
   4     -451.9072542  2.8642        -449.0430950  7.9407        -456.9838319  56.440  50.986   1.751 124.482
   9     -456.9838319 0.52389        -456.4599393 0.48088        -456.9408190  20.691  19.189   2.963  73.571
   7     -456.9408190  2.3262        -454.6146615 0.22594        -454.8406056  34.394  32.915   2.169 100.522

 Number of TS in the path       =      8
 Number of cycles               =     11

 Elapsed time=                              3008.41
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            213109 time=        1597.33 %= 53.1
 OPTIM> # of energy+gradient+Hessian calls=      2046 time=         607.04 %= 20.2
