
 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 21:20:32
  [-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


 KeyInt>> Using natural internal coordinates. # of coords =        648
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         74      7440
 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>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -456.8164045     RMS force=    0.8880701826E-06
 OPTIM> Final energy  =    -451.1613492     RMS force=    0.8479623957E-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=     40809.    
 decide> The unconnected minima in the chain and their distances are:
     2       34.43     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0900 Dev= 3.69% S= 40.12 time= 26.75
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        120
 DNEB run yielded 1 true transition state(s) time=  67.93

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1163 steps. Energy=    -451.0612767       time=      11.61
 Minus side of path:                    1202 steps. Energy=    -451.1613492       time=      12.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.0612767 0.65491         -450.4063664 0.75498         -451.1613492  15.909  14.524   2.677  81.426
        *NEW* (Placed in 3)                                     Known (#2)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     46322.    
 decide> The unconnected minima in the chain and their distances are:
     3       35.91     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 3_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.1312 Dev= 1.66% S= 40.45 time= 26.46
 Following    1 images are candidates for TS:    8  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 127.83
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     81618.    
 decide> The unconnected minima in the chain and their distances are:
     2       34.43     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 805 RMS= 0.2167 Dev= 3.63% S= 45.10 time= 140.27
 Following    1 images are candidates for TS:   19  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=  42.70
 isnewts> transition state is the same as number        1 energy=     -450.4063664382
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1203 steps. Energy=    -451.0612767       time=      13.76
 Minus side of path:                    1232 steps. Energy=    -451.1613492       time=      15.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.0612767 0.65491         -450.4063664 0.75498         -451.1613492  15.909  14.524   2.676  81.451
        Known (#3)                                              Known (#2)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 3 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     92643.    
 decide> The unconnected minima in the chain and their distances are:
     3       35.91     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 805 RMS= 0.0403 Dev= 5.52% S= 48.48 time= 142.43
 Following    1 images are candidates for TS:   20  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 135.11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 3 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     25 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 875-iteration DNEB run for minima 1_S and 2_F using 25 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 875 RMS= 0.0317 Dev= 4.96% S= 41.66 time= 165.25
 Following    1 images are candidates for TS:   19  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=  53.77
 isnewts> transition state is the same as number        1 energy=     -450.4063664379
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 3 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     3       10.00     1 
 

 tryconnect> 875-iteration DNEB run for minima 1_S and 3_F using 25 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 875 RMS= 0.0187 Dev= 2.06% S= 45.06 time= 165.88
 Following    1 images are candidates for TS:   21  
 Converged to TS (number of iterations):        200
 DNEB run yielded 1 true transition state(s) time= 111.20

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1331 steps. Energy=    -459.6829059       time=      14.48
 Minus side of path:                    1838 steps. Energy=    -456.7550885       time=      22.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.6829059  8.3015         -451.3814554  5.3736         -456.7550885  76.954  67.962   1.650 132.102
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     37667.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.52     5     5        1.91     1 
 

 tryconnect> 350-iteration DNEB run for minima 2_F and 5_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.2628 Dev= 3.48% S= 38.59 time= 26.46
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=  57.24
 isnewts> transition state is the same as number        1 energy=     -450.4063664381
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 70-iteration DNEB run for minima 1_S and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0172 Dev= 0.00% S= 1.91 time= 1.24
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=  36.66

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1097 steps. Energy=    -456.6712341       time=      12.00
 Minus side of path:                    1130 steps. Energy=    -456.8164045       time=      12.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.6712341 0.58168         -456.0895540 0.72685         -456.8164045  15.513  13.580   2.216  98.356
        *NEW* (Placed in 6)                                     Known (#1)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     42453.    
 decide> The unconnected minima in the chain and their distances are:
     3       34.88     5     5        1.91     1 
 

 tryconnect> 350-iteration DNEB run for minima 3_F and 5_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0612 Dev= 2.06% S= 39.25 time= 26.56
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        189
 DNEB run yielded 1 true transition state(s) time= 106.29
 isnewts> transition state is the same as number        3 energy=     -451.3814553795
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1821 steps. Energy=    -456.7550885       time=      23.06
 Minus side of path:                    1329 steps. Energy=    -459.6829059       time=      14.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.7550885  5.3736         -451.3814554  8.3015         -459.6829059  76.952  67.972   1.650 132.104
        Known (#5)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 5_U using 4 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0625 Dev= 0.15% S= 1.93 time= 4.42
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    4  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=  14.94

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1077 steps. Energy=    -456.8164045       time=      10.35
 Minus side of path:                     996 steps. Energy=    -456.7550885       time=       9.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.8164045 0.61793E-01     -456.7546116 0.47692E-03     -456.7550885   1.912   1.912   2.916  74.766
        Known (#1)                                              Known (#5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     54236.    
 decide> The unconnected minima in the chain and their distances are:
     3       37.85     6 
 

 tryconnect> 385-iteration DNEB run for minima 3_F and 6_S using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0566 Dev= 1.35% S= 42.11 time= 31.91
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 143.68
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     59161.    
 decide> The unconnected minima in the chain and their distances are:
     2       38.97     6 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 6_S using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0876 Dev= 4.02% S= 46.52 time= 31.94
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=  35.59
 isnewts> transition state is the same as number        1 energy=     -450.4063664381
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     75321.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.52     5 
 

 tryconnect> 875-iteration DNEB run for minima 2_F and 5_S using 25 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 875 RMS= 0.0633 Dev= 4.59% S= 41.77 time= 163.29
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=  51.35
 isnewts> transition state is the same as number        1 energy=     -450.4063664381
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     84878.    
 decide> The unconnected minima in the chain and their distances are:
     3       34.88     5 
 

 tryconnect> 875-iteration DNEB run for minima 3_F and 5_S using 25 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 875 RMS= 0.0540 Dev= 4.75% S= 46.21 time= 163.64
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        126
 DNEB run yielded 1 true transition state(s) time=  70.70
 isnewts> transition state is the same as number        3 energy=     -451.3814553795
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.10146E+06
 decide> The unconnected minima in the chain and their distances are:
     3       46.64     4 
 

 tryconnect> 455-iteration DNEB run for minima 3_F and 4_S using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0463 Dev= 0.64% S= 53.30 time= 44.64
 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= 142.24
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.10847E+06
 decide> The unconnected minima in the chain and their distances are:
     3       37.85     6 
 

 tryconnect> 875-iteration DNEB run for minima 3_F and 6_S using 25 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 875 RMS= 0.0470 Dev= 4.79% S= 48.52 time= 165.50
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        164
 DNEB run yielded 1 true transition state(s) time=  87.60
 isnewts> transition state is the same as number        3 energy=     -451.3814553795
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.11832E+06
 decide> The unconnected minima in the chain and their distances are:
     2       38.97     6 
 

 tryconnect> 875-iteration DNEB run for minima 2_F and 6_S using 25 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 875 RMS= 0.0815 Dev= 5.56% S= 50.07 time= 164.48
 Following    2 images are candidates for TS:    5   20  
 Converged to TS (number of iterations):         77
 Converged to TS (number of iterations):         32
 DNEB run yielded 2 true transition state(s) time=  69.25
 isnewts> transition state is the same as number        1 energy=     -450.4063664383
 tryconnect> Will not repeat search for TS      1 same as TS      1

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1160 steps. Energy=    -456.8164045       time=      12.10
 Minus side of path:                    1102 steps. Energy=    -456.6712341       time=      11.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.8164045 0.76421         -456.0521898 0.61904         -456.6712341  14.653  13.578   2.223  98.083
        Known (#1)                                              Known (#6)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 6 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.12438E+06
 decide> The unconnected minima in the chain and their distances are:
     2       49.92     4 
 

 tryconnect> 490-iteration DNEB run for minima 2_F and 4_S using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 490 RMS= 0.0973 Dev= 1.84% S= 59.09 time= 51.69
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         96
 DNEB run yielded 1 true transition state(s) time=  57.73

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1166 steps. Energy=    -450.3981184       time=      12.16
 Minus side of path:                    1140 steps. Energy=    -451.1613492       time=      12.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3981184 0.12631         -450.2718071 0.88954         -451.1613492   7.909   7.353  10.555  20.654
        *NEW* (Placed in 7)                                     Known (#2)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 7 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     41197.    
 decide> The unconnected minima in the chain and their distances are:
     7       34.54     5 
 

 tryconnect> 350-iteration DNEB run for minima 5_S and 7_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.1638 Dev= 2.79% S= 40.04 time= 27.10
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=  45.57
 isnewts> transition state is the same as number        8 energy=     -450.2718070928
 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:                    1190 steps. Energy=    -450.3981184       time=      11.97
 Minus side of path:                    1152 steps. Energy=    -451.1613492       time=      11.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3981184 0.12631         -450.2718071 0.88954         -451.1613492   7.909   7.353  10.554  20.656
        Known (#7)                                              Known (#2)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 7 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     44596.    
 decide> The unconnected minima in the chain and their distances are:
     7       35.46     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 7_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0610 Dev= 2.60% S= 40.35 time= 26.46
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=  52.57
 isnewts> transition state is the same as number        1 energy=     -450.4063664382
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 7 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     63767.    
 decide> The unconnected minima in the chain and their distances are:
     7       39.95     6 
 

 tryconnect> 385-iteration DNEB run for minima 6_S and 7_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.2500 Dev= 2.49% S= 46.91 time= 31.92
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        128
 DNEB run yielded 1 true transition state(s) time=  65.21

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1554 steps. Energy=    -458.7506890       time=      17.41
 Minus side of path:                    1792 steps. Energy=    -455.9787204       time=      21.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.7506890  7.3550         -451.3957365  4.5830         -455.9787204  65.320  53.206   1.933 112.785
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 9 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     70455.    
 decide> The unconnected minima in the chain and their distances are:
     7       34.91     9     8       30.33     4 
 

 tryconnect> 350-iteration DNEB run for minima 7_F and 9_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0655 Dev= 1.37% S= 37.39 time= 26.48
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=  43.32

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1659 steps. Energy=    -458.7506890       time=      19.22
 Minus side of path:                    1186 steps. Energy=    -450.6061068       time=      11.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.7506890  8.4038         -450.3469310 0.25918         -450.6061068  42.960  38.195   1.779 122.508
        Known (#8)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 4_S and 8_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1029 Dev= 0.23% S= 31.57 time= 21.53
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=  42.26

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1182 steps. Energy=    -458.8293197       time=      11.86
 Minus side of path:                    1287 steps. Energy=    -458.7506890       time=      13.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.8293197 0.75259         -458.0767324 0.67396         -458.7506890  23.696  22.010   3.268  66.710
        *NEW* (Placed in 11)                                    Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     8287.9    
 decide> The unconnected minima in the chain and their distances are:
     7       12.02    10    11       18.71     4 
 

 tryconnect> 105-iteration DNEB run for minima 7_F and 10_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1271 Dev= 0.01% S= 12.05 time= 2.64
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=  25.54

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1118 steps. Energy=    -450.3981184       time=      10.87
 Minus side of path:                    1233 steps. Energy=    -450.6061068       time=      12.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3981184 0.91591E-02     -450.3889593 0.21715         -450.6061068  12.494  12.023   1.938 112.473
        Known (#7)                                              Known (#10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 4_S and 11_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0271 Dev= 0.05% S= 18.93 time= 6.85
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=  25.58

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1087 steps. Energy=    -458.8293197       time=      10.48
 Minus side of path:                    1128 steps. Energy=    -459.6829059       time=      11.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.8293197 0.31175         -458.5175664  1.1653         -459.6829059  21.665  18.723   5.389  40.451
        Known (#11)                                             Known (#4)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -456.8164045 0.61793E-01    -456.7546116 0.47692E-03    -456.7550885   1.912   1.912   2.916  74.766
   3     -456.7550885  5.3736        -451.3814554  8.3015        -459.6829059  76.954  67.962   1.650 132.102
  14     -459.6829059  1.1653        -458.5175664 0.31175        -458.8293197  21.665  18.723   5.389  40.451
  12     -458.8293197 0.75259        -458.0767324 0.67396        -458.7506890  23.696  22.010   3.268  66.710
  11     -458.7506890  8.4038        -450.3469310 0.25918        -450.6061068  42.960  38.195   1.779 122.508
  13     -450.6061068 0.21715        -450.3889593 0.91591E-02    -450.3981184  12.494  12.023   1.938 112.473
   8     -450.3981184 0.12631        -450.2718071 0.88954        -451.1613492   7.909   7.353  10.555  20.654

 Number of TS in the path       =      7
 Number of cycles               =     21

 Elapsed time=                              3782.02
 OPTIM> # of energy calls=                        698 time=           5.17 %=  0.1
 OPTIM> # of energy+gradient calls=            296719 time=        2199.87 %= 58.2
 OPTIM> # of energy+gradient+Hessian calls=      3015 time=         866.18 %= 22.9
