
 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 05/23/2012 at 21:45:53
  [-O]verwriting output

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


 Here is the input file:

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

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

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

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

                                                                                

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

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

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

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

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

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


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

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    218
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    25
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  654 Cartesian coordinates will be optimised for  218 AMBER atoms

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


 KeyInt>> Using natural internal coordinates. # of coords =        648
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         74      7440
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -446.6425488     RMS force=    0.9861316752E-06
 OPTIM> Final energy  =    -449.0251467     RMS force=    0.9925072808E-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=     14196.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.21     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 2_F using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 1.2058 Dev= 1.61% S= 40.99 time= 13.02
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 137.70
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     28392.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.21     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 805 RMS= 0.0349 Dev= 4.86% S= 58.85 time= 139.09
 Following    3 images are candidates for TS:    1    6   15  
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):        114
 DNEB run yielded 3 true transition state(s) time= 143.85

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1290 steps. Energy=    -446.6425488       time=      14.95
 Minus side of path:                    1370 steps. Energy=    -447.3016277       time=      16.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.6425488 0.37270E-02     -446.6388217 0.66281         -447.3016277  18.626  18.315   3.132  69.609
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1352 steps. Energy=    -446.8657111       time=      16.66
 Minus side of path:                    1382 steps. Energy=    -447.9185244       time=      17.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.8657111  1.5569         -445.3088368  2.6097         -447.9185244  33.267  24.541   4.493  48.515
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1337 steps. Energy=    -445.8415769       time=      17.83
 Minus side of path:                    1372 steps. Energy=    -446.3179936       time=      18.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.8415769  1.5287         -444.3128744  2.0051         -446.3179936  34.964  20.786  18.315  11.903
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     3437.4    
 decide> The unconnected minima in the chain and their distances are:
     2       15.09     3 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 3_S using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3845 Dev= 0.34% S= 30.10 time= 4.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        110
 DNEB run yielded 1 true transition state(s) time=  76.71

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1471 steps. Energy=    -449.0251467       time=      20.04
 Minus side of path:                    1349 steps. Energy=    -448.3428856       time=      18.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.0251467  2.3728         -446.6523922  1.6905         -448.3428856  49.363  27.469   1.761 123.774
        Known (#2)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     6874.7    
 decide> The unconnected minima in the chain and their distances are:
     2       15.09     3 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 3_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2118582465    
 Double-ended search iterations= 805 RMS= 0.0402 Dev= 4.93% S= 48.97 time= 139.71
 Following    2 images are candidates for TS:    9   20  
 Converged to TS (number of iterations):        100
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time= 105.25
 isnewts> transition state is the same as number        4 energy=     -446.6523922012
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        2 energy=     -445.3088368014
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1473 steps. Energy=    -449.0251467       time=      21.56
 Minus side of path:                    1344 steps. Energy=    -448.3428856       time=      18.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.0251467  2.3728         -446.6523922  1.6905         -448.3428856  49.358  27.463   1.762 123.703
        Known (#2)                                              Known (#8)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1340 steps. Energy=    -446.8657111       time=      16.32
 Minus side of path:                    1387 steps. Energy=    -447.9185244       time=      16.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.8657111  1.5569         -445.3088368  2.6097         -447.9185244  33.268  24.542   4.493  48.519
        Known (#4)                                              Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     9904.5    
 decide> The unconnected minima in the chain and their distances are:
     2       18.02     4     5       15.95     3 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.2812 Dev= 3.57% S= 25.93 time= 6.46
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=  53.47

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1325 steps. Energy=    -445.8415769       time=      15.85
 Minus side of path:                    1430 steps. Energy=    -446.3179936       time=      18.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.8415769  3.3403         -442.5012785  3.8167         -446.3179936  31.395  20.776  19.398  11.238
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 3_S and 5_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 142 RMS= 0.0687 Dev= 0.41% S= 16.08 time= 4.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=  52.33

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1312 steps. Energy=    -447.9185244       time=      14.68
 Minus side of path:                    1292 steps. Energy=    -447.3016277       time=      14.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.9185244 0.63292         -447.2856058 0.16022E-01     -447.3016277  16.186  15.954   4.529  48.131
        Known (#5)                                              Known (#3)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     7923.2    
 decide> The unconnected minima in the chain and their distances are:
     2       19.94     5 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 5_S using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.3994 Dev= 0.74% S= 33.43 time= 6.64
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        169
 DNEB run yielded 1 true transition state(s) time=  94.91

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1594 steps. Energy=    -446.8657111       time=      18.69
 Minus side of path:                    1290 steps. Energy=    -445.9320703       time=      13.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.8657111 0.94480         -445.9209133 0.11157E-01     -445.9320703  23.371  20.491   1.874 116.344
        Known (#4)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     11697.    
 decide> The unconnected minima in the chain and their distances are:
     2       18.02     4 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 4_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2839103126    
 Double-ended search iterations= 805 RMS= 0.0322 Dev= 3.62% S= 35.72 time= 135.75
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=  33.93
 isnewts> transition state is the same as number        7 energy=     -442.5012785399
 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:                    1336 steps. Energy=    -445.8415769       time=      14.50
 Minus side of path:                    1419 steps. Energy=    -446.3179936       time=      16.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.8415769  3.3403         -442.5012785  3.8167         -446.3179936  31.396  20.779  19.346  11.269
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 9 minima and 10 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     14190.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.21     9 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 9_S using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 245 RMS= 0.1703 Dev= 0.96% S= 32.15 time= 12.52
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=  45.13

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1470 steps. Energy=    -445.2886634       time=      16.29
 Minus side of path:                    1697 steps. Energy=    -444.8938781       time=      20.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.2886634  3.8149         -441.4738087  3.4201         -444.8938781  40.912  27.908   7.826  27.855
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     15846.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.94     5 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 5_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 805 RMS= 0.0906 Dev= 7.77% S= 51.37 time= 137.16
 Following    2 images are candidates for TS:    9   19  
 Converged to TS (number of iterations):        129
 Converged to TS (number of iterations):         35
 DNEB run yielded 2 true transition state(s) time= 119.85
 isnewts> transition state is the same as number        4 energy=     -446.6523922001
 tryconnect> Will not repeat search for TS      1 same as TS      4
 isnewts> transition state is the same as number        2 energy=     -445.3088368015
 tryconnect> Will not repeat search for TS      2 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     17578.    
 decide> The unconnected minima in the chain and their distances are:
     8       26.00     5 
 

 tryconnect> 245-iteration DNEB run for minima 5_S and 8_F using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 245 RMS= 0.2163 Dev= 1.31% S= 36.74 time= 13.25
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=  46.45

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1394 steps. Energy=    -446.8975280       time=      15.64
 Minus side of path:                    1376 steps. Energy=    -446.8657111       time=      14.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.8975280  1.7270         -445.1705585  1.6952         -446.8657111  40.335  34.147   3.393  64.255
        *NEW* (Placed in 12)                                    Known (#4)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     3697.2    
 decide> The unconnected minima in the chain and their distances are:
     8       15.46    12 
 

 tryconnect> 140-iteration DNEB run for minima 8_F and 12_S using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 0.3482 Dev= 1.11% S= 21.13 time= 4.20
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=  37.69

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1345 steps. Energy=    -446.7061821       time=      14.29
 Minus side of path:                    1435 steps. Energy=    -448.3428856       time=      15.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.7061821  3.4754         -443.2308259  5.1121         -448.3428856  36.670  20.020  25.024   8.712
        *NEW* (Placed in 13)                                    Known (#8)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     2660.8    
 decide> The unconnected minima in the chain and their distances are:
    13       13.86    12 
 

 tryconnect> 140-iteration DNEB run for minima 12_S and 13_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0413 Dev= 0.31% S= 13.91 time= 4.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=  27.50

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1266 steps. Energy=    -446.7061821       time=      13.55
 Minus side of path:                    1292 steps. Energy=    -446.8975280       time=      14.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.7061821 0.36019E-01     -446.6701632 0.22736         -446.8975280  15.547  13.863   6.701  32.530
        Known (#13)                                             Known (#12)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -446.6425488 0.37270E-02    -446.6388217 0.66281        -447.3016277  18.626  18.315   3.132  69.609
   8     -447.3016277 0.16022E-01    -447.2856058 0.63292        -447.9185244  16.186  15.954   4.529  48.131
   2     -447.9185244  2.6097        -445.3088368  1.5569        -446.8657111  33.267  24.541   4.493  48.515
  12     -446.8657111  1.6952        -445.1705585  1.7270        -446.8975280  40.335  34.147   3.393  64.255
  14     -446.8975280 0.22736        -446.6701632 0.36019E-01    -446.7061821  15.547  13.863   6.701  32.530
  13     -446.7061821  3.4754        -443.2308259  5.1121        -448.3428856  36.670  20.020  25.024   8.712
   4     -448.3428856  1.6905        -446.6523922  2.3728        -449.0251467  49.363  27.469   1.761 123.774

 Number of TS in the path       =      7
 Number of cycles               =     12

 Elapsed time=                              2061.47
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            149453 time=        1108.86 %= 53.8
 OPTIM> # of energy+gradient+Hessian calls=      1412 time=         416.16 %= 20.2
