
 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 11:00:31
  [-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=    -533.2726971     RMS force=    0.9335236956E-06
 OPTIM> Final energy  =    -532.6533047     RMS force=    0.9861961125E-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=     16060.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.23     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 2_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 245 RMS= 0.6849 Dev= 0.57% S= 30.00 time= 3.45
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        185
 DNEB run yielded 1 true transition state(s) time=  19.61

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     668 steps. Energy=    -534.6966036       time=       1.73
 Minus side of path:                     668 steps. Energy=    -534.2439421       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6966036 0.52847         -534.1681359 0.75806E-01     -534.2439421   8.096   6.727  13.706   7.807
        *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=     30473.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.56     3     3       28.44     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 3_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.6635 Dev= 0.58% S= 22.09 time= 1.77
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   7.23

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     743 steps. Energy=    -532.8054831       time=       1.93
 Minus side of path:                     685 steps. Energy=    -533.0849197       time=       1.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8054831  3.5023         -529.3032118  3.7817         -533.0849197  13.128   5.232  25.978   4.119
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 3_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.168613344    
 Double-ended search iterations= 280 RMS= 0.1865 Dev= 1.20% S= 33.09 time= 4.50
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         69
 Converged to TS (number of iterations):         74
 DNEB run yielded 2 true transition state(s) time=  14.60

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     587 steps. Energy=    -533.3010208       time=       1.48
 Minus side of path:                     758 steps. Energy=    -533.2726971       time=       2.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3010208 0.39735         -532.9036720 0.36903         -533.2726971  10.772   9.767   2.150  49.772
        *NEW* (Placed in 7)                                     Known (#1)
 Unconnected minimum 7 found its way to S set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     680 steps. Energy=    -534.8717710       time=       1.78
 Minus side of path:                     617 steps. Energy=    -531.5642939       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8717710  3.8901         -530.9816698 0.58262         -531.5642939   8.366   6.411  11.677   9.163
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     10181.    
 decide> The unconnected minima in the chain and their distances are:
     2        4.87     5     6       15.18     9     9       18.72     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2607 Dev= 0.30% S= 5.04 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        114
 DNEB run yielded 1 true transition state(s) time=  11.23

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     630 steps. Energy=    -532.6533047       time=       1.61
 Minus side of path:                     671 steps. Energy=    -534.3412942       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6533047 0.43953         -532.2137743  2.1275         -534.3412942  11.036   6.186  20.170   5.305
        Known (#2)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 6_U and 9_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.5309 Dev= 0.26% S= 17.30 time= 1.13
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   7.74

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     785 steps. Energy=    -533.0849197       time=       2.08
 Minus side of path:                     669 steps. Energy=    -532.8286560       time=       1.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0849197  1.1366         -531.9483649 0.88029         -532.8286560  10.588   7.558   3.212  33.315
        Known (#6)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 9_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2634 Dev= 0.90% S= 21.27 time= 1.76
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):         51
 Converged to TS (number of iterations):         25
 DNEB run yielded 2 true transition state(s) time=   9.12
 isnewts> transition state is the same as number        3 energy=     -532.9036719663
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        4 energy=     -530.9816697608
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     591 steps. Energy=    -533.3010208       time=       1.49
 Minus side of path:                     752 steps. Energy=    -533.2726971       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3010208 0.39735         -532.9036720 0.36903         -533.2726971  10.772   9.768   2.154  49.674
        Known (#7)                                              Known (#1)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     688 steps. Energy=    -534.8717710       time=       1.78
 Minus side of path:                     634 steps. Energy=    -531.5642939       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8717710  3.8901         -530.9816698 0.58262         -531.5642939   8.369   6.415  11.574   9.245
        Known (#8)                                              Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     10808.    
 decide> The unconnected minima in the chain and their distances are:
     2        4.87     5     5       15.62     9     8       18.92     1 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 5_U using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0191 Dev= 2.12% S= 6.37 time= 8.51
 Following    1 images are candidates for TS:    3  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.18

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     607 steps. Energy=    -532.6392565       time=       1.54
 Minus side of path:                     624 steps. Energy=    -532.6533047       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6392565 0.64145E-01     -532.5751117 0.78193E-01     -532.6533047   4.032   3.738  28.259   3.786
        *NEW* (Placed in 12)                                    Known (#2)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 5_U and 9_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2443 Dev= 0.37% S= 17.67 time= 1.13
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        144
 DNEB run yielded 1 true transition state(s) time=  13.75

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     727 steps. Energy=    -532.8239838       time=       1.89
 Minus side of path:                     731 steps. Energy=    -536.4041670       time=       1.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8239838  1.7954         -531.0285849  5.3756         -536.4041670  22.650  19.636   2.491  42.952
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 8_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 2.0913 Dev= 0.41% S= 20.99 time= 1.78
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   6.53
 isnewts> transition state is the same as number        3 energy=     -532.9036719661
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 14 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     6805.7    
 decide> The unconnected minima in the chain and their distances are:
    12        5.63     5    11        8.02    13    14       18.28     1 
 

 tryconnect> 70-iteration DNEB run for minima 5_U and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1599 Dev= 0.24% S= 5.88 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   6.60
 isnewts> transition state is the same as number        9 energy=     -532.5751116682
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     610 steps. Energy=    -532.6392565       time=       1.52
 Minus side of path:                     634 steps. Energy=    -532.6533047       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6392565 0.64145E-01     -532.5751117 0.78193E-01     -532.6533047   4.032   3.738  28.258   3.787
        Known (#12)                                             Known (#2)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 11_U and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1481 Dev= 0.13% S= 8.12 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.31

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     629 steps. Energy=    -532.8286560       time=       1.58
 Minus side of path:                     642 steps. Energy=    -532.8239838       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8286560 0.31681         -532.5118441 0.31214         -532.8239838   8.332   8.020   5.558  19.252
        Known (#11)                                             Known (#13)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 14_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 175 RMS= 0.3004 Dev= 1.50% S= 21.05 time= 1.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   7.26

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     640 steps. Energy=    -536.5946259       time=       1.63
 Minus side of path:                     609 steps. Energy=    -534.5723514       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.5946259  2.3068         -534.2878171 0.28453         -534.5723514   7.498   4.744  14.520   7.369
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     3679.8    
 decide> The unconnected minima in the chain and their distances are:
     2        4.87     5    14       14.51    15    16        6.52     1 
 

 tryconnect> 700-iteration DNEB run for minima 2_F and 5_U using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.1080184970E-01
 Double-ended search iterations= 700 RMS= 0.0116 Dev= 2.79% S= 6.97 time= 28.15
 Following    1 images are candidates for TS:    5  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   6.36
 isnewts> transition state is the same as number        9 energy=     -532.5751116682
 tryconnect> Will not repeat search for TS      1 same as TS      9

 tryconnect> 140-iteration DNEB run for minima 14_U and 15_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 0.2117 Dev= 0.61% S= 16.13 time= 1.13
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=   9.12

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     669 steps. Energy=    -536.0967470       time=       1.70
 Minus side of path:                     633 steps. Energy=    -536.5946259       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0967470 0.93189         -535.1648600  1.4298         -536.5946259  16.789  13.387   6.005  17.820
        *NEW* (Placed in 17)                                    Known (#15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 6.2868 Dev= 2.00% S= 8.66 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.75

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     611 steps. Energy=    -533.2726971       time=       1.53
 Minus side of path:                     633 steps. Energy=    -533.9650399       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2726971 0.12146         -533.1512396 0.81380         -533.9650399   6.596   5.637  28.044   3.815
        Known (#1)                                              *NEW* (Placed in 18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 18 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      3 missing connections, weight=     546.64    
 decide> The unconnected minima in the chain and their distances are:
    12        5.63     5    14        5.57    17    16        2.59    18 
 

 tryconnect> 420-iteration DNEB run for minima 5_U and 12_F using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0174 Dev= 3.87% S= 8.13 time= 10.14
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.84
 isnewts> transition state is the same as number        9 energy=     -532.5751116683
 tryconnect> Will not repeat search for TS      1 same as TS      9

 tryconnect> 70-iteration DNEB run for minima 14_U and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5278 Dev= 0.16% S= 5.81 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.64

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     615 steps. Energy=    -536.0967470       time=       1.56
 Minus side of path:                     625 steps. Energy=    -536.4041670       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0967470 0.24881         -535.8479323 0.55623         -536.4041670   6.605   5.571  10.924   9.795
        Known (#17)                                             Known (#14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 16_U and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.6171 Dev= 2.02% S= 2.69 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.84

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     613 steps. Energy=    -534.5723514       time=       1.52
 Minus side of path:                     585 steps. Energy=    -533.9650399       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5723514 0.62813         -533.9442250 0.20815E-01     -533.9650399   2.698   2.592  34.048   3.143
        Known (#16)                                             Known (#18)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 18 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     397.88    
 decide> The unconnected minima in the chain and their distances are:
    10        7.36     6 
 

 tryconnect> 70-iteration DNEB run for minima 6_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2130 Dev= 0.14% S= 7.59 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.98

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     648 steps. Energy=    -533.8930076       time=       1.60
 Minus side of path:                     634 steps. Energy=    -533.0849197       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8930076  1.1057         -532.7873362 0.29758         -533.0849197   6.156   5.254  14.427   7.416
        *NEW* (Placed in 19)                                    Known (#6)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 19 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     131.26    
 decide> The unconnected minima in the chain and their distances are:
    10        5.08    19 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 19_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1350 Dev= 0.16% S= 5.25 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   4.89

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     634 steps. Energy=    -534.3412942       time=       1.62
 Minus side of path:                     641 steps. Energy=    -533.9683128       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3412942 0.41560         -533.9256972 0.42616E-01     -533.9683128   5.673   4.308   9.889  10.821
        Known (#10)                                             *NEW* (Placed in 20)
 Unconnected minimum 20 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 20 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     11.397    
 decide> The unconnected minima in the chain and their distances are:
    20        2.25    19 
 

 tryconnect> 70-iteration DNEB run for minima 19_S and 20_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0354 Dev= 0.04% S= 2.26 time= 0.29
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.57

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     636 steps. Energy=    -533.9683128       time=       1.60
 Minus side of path:                     606 steps. Energy=    -533.8930076       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9683128 0.94054E-01     -533.8742591 0.18748E-01     -533.8930076   2.308   2.250   4.953  21.603
        Known (#20)                                             Known (#19)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  15     -533.2726971 0.12146        -533.1512396 0.81380        -533.9650399   6.596   5.637  28.044   3.815
  17     -533.9650399 0.20815E-01    -533.9442250 0.62813        -534.5723514   2.698   2.592  34.048   3.143
  13     -534.5723514 0.28453        -534.2878171  2.3068        -536.5946259   7.498   4.744  14.520   7.369
  14     -536.5946259  1.4298        -535.1648600 0.93189        -536.0967470  16.789  13.387   6.005  17.820
  16     -536.0967470 0.24881        -535.8479323 0.55623        -536.4041670   6.605   5.571  10.924   9.795
  10     -536.4041670  5.3756        -531.0285849  1.7954        -532.8239838  22.650  19.636   2.491  42.952
  12     -532.8239838 0.31214        -532.5118441 0.31681        -532.8286560   8.332   8.020   5.558  19.252
   6     -532.8286560 0.88029        -531.9483649  1.1366        -533.0849197  10.588   7.558   3.212  33.315
  18     -533.0849197 0.29758        -532.7873362  1.1057        -533.8930076   6.156   5.254  14.427   7.416
  20     -533.8930076 0.18748E-01    -533.8742591 0.94054E-01    -533.9683128   2.308   2.250   4.953  21.603
  19     -533.9683128 0.42616E-01    -533.9256972 0.41560        -534.3412942   5.673   4.308   9.889  10.821
   5     -534.3412942  2.1275        -532.2137743 0.43953        -532.6533047  11.036   6.186  20.170   5.305

 Number of TS in the path       =     12
 Number of cycles               =     10

 Elapsed time=                               289.28
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             77055 time=         154.03 %= 53.2
 OPTIM> # of energy+gradient+Hessian calls=      1422 time=          77.67 %= 26.9
