
 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 11:50:47
  [-O]verwriting output

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


 Here is the input file:

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

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

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

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

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

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

                                                                                

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

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

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

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

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

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


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

                                                                                
 begin time read from input coords =     0.000 ps

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

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

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 KeyInt>> Using natural internal coordinates. # of coords =        315
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         65      3594
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> 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=    -535.4953243     RMS force=    0.8109598869E-06
 OPTIM> Final energy  =    -532.8463297     RMS force=    0.9846727964E-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=     2214.5    
 decide> The unconnected minima in the chain and their distances are:
     2       13.03     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.0533 Dev= 0.53% S= 18.28 time= 0.77
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   7.68

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     584 steps. Energy=    -532.6546391       time=       1.48
 Minus side of path:                     675 steps. Energy=    -532.8463297       time=       1.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6546391 0.18361         -532.4710308 0.37530         -532.8463297   7.583   7.045   6.592  16.231
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1423.5    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91     4     3        7.66     1 
 

 checkpair> Energies of the minima in the pair     2    4 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.6723 Dev= 1.38% S= 15.39 time= 0.40
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        116
 DNEB run yielded 1 true transition state(s) time=  11.48

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     829 steps. Energy=    -535.7965630       time=       2.20
 Minus side of path:                     642 steps. Energy=    -533.6739562       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7965630  4.3028         -531.4937469  2.1802         -533.6739562  16.141  12.718   3.250  32.921
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 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= 0.7354 Dev= 0.65% S= 8.10 time= 0.42
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.41

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     603 steps. Energy=    -532.8463297       time=       1.54
 Minus side of path:                     706 steps. Energy=    -535.4681083       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8463297 0.10275         -532.7435834  2.7245         -535.4681083   7.804   6.479   8.040  13.308
        Known (#4)                                              *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1812.2    
 decide> The unconnected minima in the chain and their distances are:
     2       11.82     7     7        5.44     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6823 Dev= 0.80% S= 17.29 time= 0.76
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   6.19

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     577 steps. Energy=    -532.9691188       time=       1.41
 Minus side of path:                     696 steps. Energy=    -535.4681083       time=       1.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9691188 0.15998         -532.8091344  2.6590         -535.4681083   7.182   6.253   8.197  13.054
        *NEW* (Placed in 8)                                     Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2716 Dev= 0.16% S= 5.62 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.10

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     607 steps. Energy=    -535.4953243       time=       1.67
 Minus side of path:                     594 steps. Energy=    -535.3330929       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4953243 0.17556         -535.3197644 0.13328E-01     -535.3330929   5.253   4.796  14.235   7.517
        Known (#1)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1019.6    
 decide> The unconnected minima in the chain and their distances are:
     2       10.06     8     7        1.37     9 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 8_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.0193 Dev= 1.09% S= 16.21 time= 0.78
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   7.42

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     652 steps. Energy=    -531.8494768       time=       1.76
 Minus side of path:                     662 steps. Energy=    -531.8440144       time=       1.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8494768  2.7392         -529.1102367  2.7338         -531.8440144  16.512  10.166  15.425   6.937
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0144 Dev= 0.03% S= 1.38 time= 0.37
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):        122
 DNEB run yielded 1 true transition state(s) time=  11.75

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     640 steps. Energy=    -535.4681083       time=       1.61
 Minus side of path:                     614 steps. Energy=    -536.1516895       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4681083 0.72487         -534.7432375  1.4085         -536.1516895  15.019  11.998   8.147  13.133
        Known (#7)                                              *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1582.6    
 decide> The unconnected minima in the chain and their distances are:
     2       11.65     9 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 9_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7385 Dev= 1.03% S= 17.28 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   7.03
 isnewts> transition state is the same as number        4 energy=     -532.8091343608
 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:                     589 steps. Energy=    -532.9691188       time=       1.55
 Minus side of path:                     693 steps. Energy=    -535.4681083       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9691188 0.15998         -532.8091344  2.6590         -535.4681083   7.183   6.253   8.145  13.137
        Known (#8)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1801.3    
 decide> The unconnected minima in the chain and their distances are:
     2       12.16     3     7        1.37     9 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5311 Dev= 0.72% S= 17.63 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   7.16
 isnewts> transition state is the same as number        6 energy=     -529.1102367336
 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:                     655 steps. Energy=    -531.8494768       time=       1.62
 Minus side of path:                     656 steps. Energy=    -531.8440144       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8494768  2.7392         -529.1102367  2.7338         -531.8440144  16.515  10.173  15.381   6.957
        Known (#10)                                             Known (#11)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 7_U and 9_S using 3 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0180 Dev= 0.08% S= 1.38 time= 0.72
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    3  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=   8.28
 isnewts> transition state is the same as number        7 energy=     -534.7432374886
 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:                     642 steps. Energy=    -535.4681083       time=       1.59
 Minus side of path:                     610 steps. Energy=    -536.1516895       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4681083 0.72487         -534.7432375  1.4085         -536.1516895  15.019  11.996   8.163  13.108
        Known (#7)                                              Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1956.0    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91     4     7        1.37     9 
 

 checkpair> Energies of the minima in the pair     2    4 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 2_F and 4_U using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 770 RMS= 0.1217 Dev= 2.84% S= 21.10 time= 34.15
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   7.24
 isnewts> transition state is the same as number        6 energy=     -529.1102367336
 tryconnect> Will not repeat search for TS      1 same as TS      6

 tryconnect> 175-iteration DNEB run for minima 7_U and 9_S using 5 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0060 Dev= 0.09% S= 1.42 time= 1.85
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    5  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   1.96

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     589 steps. Energy=    -535.4681083       time=       1.43
 Minus side of path:                     548 steps. Energy=    -535.3330929       time=       1.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4681083 0.13510         -535.3330068 0.86176E-04     -535.3330929   1.372   1.369  13.718   7.800
        Known (#7)                                              Known (#9)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2034.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.06     8 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 8_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.2597 Dev= 6.09% S= 21.74 time= 37.34
 Following    2 images are candidates for TS:   12   15  
 Converged to TS (number of iterations):        115
 Converged to TS (number of iterations):         58
 DNEB run yielded 2 true transition state(s) time=  18.58

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     552 steps. Energy=    -533.8407663       time=       1.34
 Minus side of path:                     555 steps. Energy=    -533.4730725       time=       1.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8407663 0.37451         -533.4662586 0.68139E-02     -533.4730725   1.918   1.910   6.260  17.093
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     620 steps. Energy=    -533.4730725       time=       1.52
 Minus side of path:                     717 steps. Energy=    -534.2701317       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4730725  3.0545         -530.4185570  3.8516         -534.2701317  18.318  10.587  13.347   8.017
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2922.5    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91     4 
 

 checkpair> Energies of the minima in the pair     2    4 are the same - checking distance ...

 tryconnect> 805-iteration DNEB run for minima 2_F and 4_S using 23 images  (DNEB attempt #3)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 805 RMS= 0.1144 Dev= 3.42% S= 22.10 time= 38.95
 Following    2 images are candidates for TS:   12   16  
 Converged to TS (number of iterations):         35
 Converged to TS (number of iterations):         99
 DNEB run yielded 2 true transition state(s) time=  14.17

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     575 steps. Energy=    -533.1316007       time=       1.40
 Minus side of path:                     584 steps. Energy=    -532.9691188       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1316007  8.5389         -524.5926534  8.3765         -532.9691188   3.222   2.755  52.691   2.031
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     714 steps. Energy=    -534.0675836       time=       1.82
 Minus side of path:                     660 steps. Energy=    -533.6739562       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0675836  3.0433         -531.0243227  2.6496         -533.6739562  17.707  10.252  15.175   7.051
        *NEW* (Placed in 19)                                    Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 19 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     979.05    
 decide> The unconnected minima in the chain and their distances are:
     2        1.69    18    18        9.91     8 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0219 Dev= 0.02% S= 1.70 time= 0.36
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.02

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     545 steps. Energy=    -532.9691188       time=       1.34
 Minus side of path:                     566 steps. Energy=    -532.8463297       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9691188 0.12422         -532.8448981 0.14316E-02     -532.8463297   1.705   1.695  14.265   7.501
        Known (#18)                                             Known (#2)
 Unconnected minimum 18 found its way to F set.

 checkpair> Energies of the minima in the pair     8   18 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 8_S and 18_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9628 Dev= 1.21% S= 15.42 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        113
 DNEB run yielded 1 true transition state(s) time=  11.43
 isnewts> transition state is the same as number        2 energy=     -531.4937469150
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     666 steps. Energy=    -533.6739562       time=       1.72
 Minus side of path:                     854 steps. Energy=    -535.7965630       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.6739562  2.1802         -531.4937469  4.3028         -535.7965630  16.143  12.716   3.249  32.932
        Known (#6)                                              Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 19 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1017.0    
 decide> The unconnected minima in the chain and their distances are:
    18       10.06     4 
 

 tryconnect> 105-iteration DNEB run for minima 4_S and 18_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6495 Dev= 1.10% S= 16.38 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   7.11
 isnewts> transition state is the same as number        6 energy=     -529.1102367336
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 19 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1079.2    
 decide> The unconnected minima in the chain and their distances are:
    17       10.26     8 
 

 tryconnect> 105-iteration DNEB run for minima 8_S and 17_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 3.0879 Dev= 0.90% S= 16.26 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   9.18
 isnewts> transition state is the same as number       15 energy=     -531.0243226623
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     656 steps. Energy=    -533.6739562       time=       1.66
 Minus side of path:                     719 steps. Energy=    -534.0675836       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.6739562  2.6496         -531.0243227  3.0433         -534.0675836  17.714  10.281  15.069   7.101
        Known (#6)                                              Known (#19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 19 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1129.4    
 decide> The unconnected minima in the chain and their distances are:
    17       10.41     4 
 

 tryconnect> 105-iteration DNEB run for minima 4_S and 17_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6493 Dev= 0.48% S= 16.29 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=   8.95
 isnewts> transition state is the same as number       15 energy=     -531.0243226623
 tryconnect> Will not repeat search for TS      1 same as TS     15
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 19 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1598.5    
 decide> The unconnected minima in the chain and their distances are:
    18       11.69     7 
 

 tryconnect> 105-iteration DNEB run for minima 7_S and 18_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4926 Dev= 1.07% S= 17.11 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   6.92
 isnewts> transition state is the same as number        4 energy=     -532.8091343608
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 19 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1606.1    
 decide> The unconnected minima in the chain and their distances are:
    18       11.71     9 
 

 tryconnect> 105-iteration DNEB run for minima 9_S and 18_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.1096 Dev= 0.99% S= 17.30 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.62

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     654 steps. Energy=    -534.3909218       time=       1.67
 Minus side of path:                     656 steps. Energy=    -534.3859111       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3909218  2.7239         -531.6670167  2.7189         -534.3859111  16.385  10.162  15.445   6.928
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 21 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1697.1    
 decide> The unconnected minima in the chain and their distances are:
    17       11.93     7 
 

 tryconnect> 105-iteration DNEB run for minima 7_S and 17_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8552 Dev= 1.07% S= 17.37 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   7.14
 isnewts> transition state is the same as number        4 energy=     -532.8091343608
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 21 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1702.1    
 decide> The unconnected minima in the chain and their distances are:
    17       11.94     9 
 

 tryconnect> 105-iteration DNEB run for minima 9_S and 17_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4878 Dev= 0.70% S= 17.44 time= 0.77
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   7.52
 isnewts> transition state is the same as number        4 energy=     -532.8091343608
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 21 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1817.6    
 decide> The unconnected minima in the chain and their distances are:
    18       12.20     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 18_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.0623 Dev= 0.79% S= 17.65 time= 0.79
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   8.15

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     675 steps. Energy=    -532.8463297       time=       2.08
 Minus side of path:                     564 steps. Energy=    -532.6546391       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8463297 0.37530         -532.4710308 0.18361         -532.6546391   7.583   7.045   6.594  16.227
        Known (#2)                                              *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 22 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     974.34    
 decide> The unconnected minima in the chain and their distances are:
    22        9.91     3 
 

 checkpair> Energies of the minima in the pair     3   22 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_S and 22_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.6941 Dev= 1.06% S= 15.55 time= 0.42
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.91

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     687 steps. Energy=    -532.7831742       time=       1.74
 Minus side of path:                     676 steps. Energy=    -532.6546391       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7831742  5.9058         -526.8773602  5.7773         -532.6546391  22.519  10.555  13.314   8.036
        *NEW* (Placed in 23)                                    Known (#3)
 Unconnected minimum 23 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 23 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     32.470    
 decide> The unconnected minima in the chain and their distances are:
    22        3.19    23 
 

 tryconnect> 70-iteration DNEB run for minima 22_F and 23_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.4242 Dev= 0.78% S= 3.82 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.79

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     583 steps. Energy=    -532.6546391       time=       1.42
 Minus side of path:                     599 steps. Energy=    -532.9220231       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6546391 0.13682         -532.5178175 0.40421         -532.9220231   6.782   5.879  14.751   7.254
        Known (#22)                                             *NEW* (Placed in 24)
 Unconnected minimum 24 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 24 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     64.939    
 decide> The unconnected minima in the chain and their distances are:
    22        3.19    23 
 

 tryconnect> 245-iteration DNEB run for minima 22_F and 23_S using 7 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 245 RMS= 4.3666 Dev= 5.99% S= 4.98 time= 3.59
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=   1.96

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     596 steps. Energy=    -532.7831742       time=       1.48
 Minus side of path:                     617 steps. Energy=    -532.6546391       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7831742  8.5029         -524.2802540  8.3744         -532.6546391   3.596   3.191  41.306   2.590
        Known (#23)                                             Known (#22)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -535.4953243 0.17556        -535.3197644 0.13328E-01    -535.3330929   5.253   4.796  14.235   7.517
  11     -535.3330929 0.86177E-04    -535.3330068 0.13510        -535.4681083   1.372   1.369  13.718   7.800
   3     -535.4681083  2.7245        -532.7435834 0.10275        -532.8463297   7.804   6.479   8.040  13.308
   1     -532.8463297 0.37530        -532.4710308 0.18361        -532.6546391   7.583   7.045   6.592  16.231
  21     -532.6546391  5.7773        -526.8773602  5.9058        -532.7831742  22.519  10.555  13.314   8.036
  23     -532.7831742  8.5029        -524.2802540  8.3744        -532.6546391   3.596   3.191  41.306   2.590
  20     -532.6546391 0.18361        -532.4710308 0.37530        -532.8463297   7.583   7.045   6.594  16.227

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

 Elapsed time=                               411.57
 OPTIM> # of energy calls=                        278 time=           0.56 %=  0.1
 OPTIM> # of energy+gradient calls=            115012 time=         229.41 %= 55.7
 OPTIM> # of energy+gradient+Hessian calls=      1918 time=         104.84 %= 25.5
