
 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 11:06:07
  [-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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -532.6176391     RMS force=    0.9810451037E-06
 OPTIM> Final energy  =    -535.7943881     RMS force=    0.8086875872E-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=     490.91    
 decide> The unconnected minima in the chain and their distances are:
     2        7.89     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 2_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3525 Dev= 0.17% S= 8.46 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.54

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     739 steps. Energy=    -533.2019783       time=       1.88
 Minus side of path:                     943 steps. Energy=    -533.1768303       time=       2.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2019783 0.68837         -532.5136037 0.66323         -533.1768303  22.283  14.014   4.249  25.183
        *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      2 steps with      2 missing connections, weight=     838.78    
 decide> The unconnected minima in the chain and their distances are:
     2        5.35     3     3        8.82     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= 0.3172 Dev= 0.43% S= 5.86 time= 0.28
 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=  23.44

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2371 Dev= 0.09% S= 9.10 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   5.08
 isnewts> transition state is the same as number        1 energy=     -532.5136036921
 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:                     939 steps. Energy=    -533.1768303       time=       2.64
 Minus side of path:                     766 steps. Energy=    -533.2019783       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1768303 0.66323         -532.5136037 0.68837         -533.2019783  22.285  14.016   4.238  25.245
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     981.82    
 decide> The unconnected minima in the chain and their distances are:
     2        7.89     1 
 

 tryconnect> 630-iteration DNEB run for minima 1_S and 2_F using 18 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      26.53297705    
 Double-ended search iterations= 630 RMS= 0.2608 Dev= 7.35% S= 10.76 time= 22.60
 Following    2 images are candidates for TS:    3   10  
 Converged to TS (number of iterations):         50
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=   9.59

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     690 steps. Energy=    -533.2708858       time=       1.74
 Minus side of path:                     657 steps. Energy=    -532.8559077       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2708858 0.47029         -532.8005957 0.55312E-01     -532.8559077   7.191   6.938   2.343  45.668
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     746 steps. Energy=    -533.2019783       time=       1.89
 Minus side of path:                     663 steps. Energy=    -535.7943881       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2019783  8.7124         -524.4895648  11.305         -535.7943881   8.686   5.347   4.933  21.689
        Known (#3)                                              Known (#2)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     915.54    
 decide> The unconnected minima in the chain and their distances are:
     4        9.71     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.5374 Dev= 0.45% S= 10.80 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        131
 DNEB run yielded 1 true transition state(s) time=  12.21

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     632 steps. Energy=    -533.1299266       time=       1.56
 Minus side of path:                     618 steps. Energy=    -532.6176391       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1299266 0.52963         -532.6002978 0.17341E-01     -532.6176391   5.075   4.863   3.845  27.827
        *NEW* (Placed in 7)                                     Known (#1)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     272.24    
 decide> The unconnected minima in the chain and their distances are:
     2        6.48     7 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 7_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5680 Dev= 0.24% S= 7.25 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   6.11
 isnewts> transition state is the same as number        3 energy=     -532.8005956764
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     678 steps. Energy=    -533.2708858       time=       1.72
 Minus side of path:                     662 steps. Energy=    -532.8559077       time=       1.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2708858 0.47029         -532.8005957 0.55312E-01     -532.8559077   7.191   6.938   2.343  45.674
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     544.47    
 decide> The unconnected minima in the chain and their distances are:
     2        6.48     7 
 

 tryconnect> 490-iteration DNEB run for minima 2_F and 7_S using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 490 RMS= 0.2244 Dev= 9.07% S= 8.84 time= 13.67
 Following    2 images are candidates for TS:    6   10  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         50
 DNEB run yielded 2 true transition state(s) time=   8.89
 isnewts> transition state is the same as number        3 energy=     -532.8005956763
 tryconnect> Will not repeat search for TS      2 same as TS      3

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     651 steps. Energy=    -535.7943881       time=       1.63
 Minus side of path:                     688 steps. Energy=    -533.2019783       time=       1.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7943881  9.3772         -526.4171815  6.7848         -533.2019783   6.330   5.347   4.925  21.726
        Known (#2)                                              Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     558.59    
 decide> The unconnected minima in the chain and their distances are:
     3        8.24     7 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 7_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4063 Dev= 0.26% S= 8.66 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   5.11
 isnewts> transition state is the same as number        3 energy=     -532.8005956764
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     816.71    
 decide> The unconnected minima in the chain and their distances are:
     2        6.48     7 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 7_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      196.1314519    
 Double-ended search iterations= 805 RMS= 0.7677 Dev= 0.81% S= 7.67 time= 36.86
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.60
 isnewts> transition state is the same as number        7 energy=     -526.4171815469
 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:                     662 steps. Energy=    -535.7943881       time=       1.64
 Minus side of path:                     710 steps. Energy=    -533.2019783       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7943881  9.3772         -526.4171815  6.7848         -533.2019783   6.330   5.347   4.923  21.737
        Known (#2)                                              Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 7 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1117.2    
 decide> The unconnected minima in the chain and their distances are:
     3        8.24     7 
 

 tryconnect> 630-iteration DNEB run for minima 3_F and 7_S using 18 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.059966752    
 Double-ended search iterations= 630 RMS= 0.0488 Dev= 5.30% S= 14.13 time= 22.56
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.85
 isnewts> transition state is the same as number        3 energy=     -532.8005956763
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 7 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1371.9    
 decide> The unconnected minima in the chain and their distances are:
     3        8.82     1 
 

 tryconnect> 700-iteration DNEB run for minima 1_S and 3_F using 20 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 700 RMS= 0.0278 Dev= 4.03% S= 11.92 time= 27.82
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.31
 isnewts> transition state is the same as number        1 energy=     -532.5136036921
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 7 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1472.7    
 decide> The unconnected minima in the chain and their distances are:
     2        7.89     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 805 RMS= 0.1252 Dev= 6.69% S= 11.41 time= 36.82
 Following    2 images are candidates for TS:    4   13  
 Converged to TS (number of iterations):         58
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   9.90
 isnewts> transition state is the same as number        3 energy=     -532.8005956763
 tryconnect> Will not repeat search for TS      1 same as TS      3
 isnewts> transition state is the same as number        4 energy=     -524.4895647985
 tryconnect> Try the path again for ts      2 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:                     746 steps. Energy=    -533.2019783       time=       1.88
 Minus side of path:                     653 steps. Energy=    -535.7943881       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2019783  8.7124         -524.4895648  11.305         -535.7943881   8.686   5.347   4.935  21.683
        Known (#3)                                              Known (#2)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 7 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1675.8    
 decide> The unconnected minima in the chain and their distances are:
     3        8.24     7 
 

 tryconnect> 805-iteration DNEB run for minima 3_F and 7_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 805 RMS= 0.0186 Dev= 3.28% S= 12.86 time= 36.79
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.67
 isnewts> transition state is the same as number        3 energy=     -532.8005956763
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 7 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1831.1    
 decide> The unconnected minima in the chain and their distances are:
     4        9.71     1 
 

 tryconnect> 770-iteration DNEB run for minima 1_S and 4_F using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5353552375    
 Double-ended search iterations= 770 RMS= 0.0127 Dev= 5.57% S= 14.18 time= 33.66
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.55
 isnewts> transition state is the same as number        5 energy=     -532.6002977625
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     653 steps. Energy=    -533.1299266       time=       1.61
 Minus side of path:                     621 steps. Energy=    -532.6176391       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1299266 0.52963         -532.6002978 0.17341E-01     -532.6176391   5.075   4.863   3.844  27.838
        Known (#7)                                              Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 7 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1954.3    
 decide> The unconnected minima in the chain and their distances are:
     4       12.50     7 
 

 tryconnect> 105-iteration DNEB run for minima 4_F and 7_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8191 Dev= 0.31% S= 13.45 time= 0.63
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        116
 DNEB run yielded 1 true transition state(s) time=  10.77

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     869 steps. Energy=    -533.1768303       time=       2.27
 Minus side of path:                     863 steps. Energy=    -533.2708858       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1768303 0.56610         -532.6107303 0.66016         -533.2708858  25.489  21.748   3.867  27.668
        Known (#4)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 7 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2057.9    
 decide> The unconnected minima in the chain and their distances are:
     3        8.82     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 805 RMS= 0.0235 Dev= 2.93% S= 11.73 time= 36.79
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   5.15
 isnewts> transition state is the same as number        3 energy=     -532.8005956763
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 7 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2281.3    
 decide> The unconnected minima in the chain and their distances are:
     6       13.16     7 
 

 tryconnect> 105-iteration DNEB run for minima 6_F and 7_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 4.2446 Dev= 0.30% S= 13.54 time= 0.63
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   5.18
 isnewts> transition state is the same as number        3 energy=     -532.8005956763
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 7 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2643.9    
 decide> The unconnected minima in the chain and their distances are:
     5       13.83     7 
 

 tryconnect> 140-iteration DNEB run for minima 5_F and 7_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0667 Dev= 0.08% S= 14.07 time= 1.12
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   8.22

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     729 steps. Energy=    -533.2708858       time=       1.83
 Minus side of path:                     649 steps. Energy=    -533.1344801       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2708858 0.23237         -533.0385137 0.95966E-01     -533.1344801  11.655  10.851   2.828  37.832
        Known (#5)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 8 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     73.755    
 decide> The unconnected minima in the chain and their distances are:
     8        4.19     7 
 

 tryconnect> 70-iteration DNEB run for minima 7_S and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0183 Dev= 0.00% S= 4.20 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.22

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     602 steps. Energy=    -533.1299266       time=       1.46
 Minus side of path:                     615 steps. Energy=    -533.1344801       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1299266 0.16530E-01     -533.1133964 0.21084E-01     -533.1344801   4.234   4.194   5.716  18.718
        Known (#7)                                              Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -532.6176391 0.17341E-01    -532.6002978 0.52963        -533.1299266   5.075   4.863   3.845  27.827
  13     -533.1299266 0.16530E-01    -533.1133964 0.21084E-01    -533.1344801   4.234   4.194   5.716  18.718
  12     -533.1344801 0.95966E-01    -533.0385137 0.23237        -533.2708858  11.655  10.851   2.828  37.832
  11     -533.2708858 0.66016        -532.6107303 0.56610        -533.1768303  25.489  21.748   3.867  27.668
   1     -533.1768303 0.66323        -532.5136037 0.68837        -533.2019783  22.283  14.014   4.249  25.183
   4     -533.2019783  8.7124        -524.4895648  11.305        -535.7943881   8.686   5.347   4.933  21.689

 Number of TS in the path       =      6
 Number of cycles               =     18

 Elapsed time=                               456.97
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            174157 time=         340.79 %= 74.6
 OPTIM> # of energy+gradient+Hessian calls=      1201 time=          64.27 %= 14.1
