
 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 05/27/2012 at 22:17:02
  [-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> Constraint potential parameters read from file congeom.dat
 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
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 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> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -532.3879054     RMS force=    0.9668732620E-06
 OPTIM> Final energy  =    -536.8339524     RMS force=    0.9315893008E-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 from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      45.25220295    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     16957.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.65     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    21
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    210 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    235 steps, energy/image=    -509.5096943     RMS=1.903702369     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   29.83     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.3093 Dev= 1.72% S= 33.37 time= 4.56
 Following    2 images are candidates for TS:    4    6  
 Converged to TS (number of iterations):        158
 Converged to TS (number of iterations):         73
 DNEB run yielded 2 true transition state(s) time=  22.50

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     605 steps. Energy=    -530.7532092       time=       1.46
 Minus side of path:                     641 steps. Energy=    -532.9513967       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7532092 0.66292E-01     -530.6869177  2.2645         -532.9513967  13.524  12.621   2.713  39.433
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    17   21 from     0.70920E-02 to     0.77564E-02 ref=     2.0304    
 checkperc> Increasing con cutoff atoms    54   55 from     0.68829E-02 to     0.73323E-02 ref=     2.2448    
 checkperc> Increasing con cutoff atoms    55   56 from     0.28568E-02 to     0.68373E-02 ref=     1.0126    
 checkperc> Increasing con cutoff atoms    57   59 from     0.51818E-02 to     0.69907E-02 ref=     1.5418    
 checkperc> Increasing con cutoff atoms    57   61 from     0.20942E-01 to     0.23098E-01 ref=     2.1602    
 checkperc> Increasing con cutoff atoms    59   60 from     0.23989E-02 to     0.35635E-02 ref=     1.0898    
 checkperc> Increasing con cutoff atoms    60   61 from     0.10711E-01 to     0.11319E-01 ref=     1.7639    
 checkperc> Increasing con cutoff atoms    61   62 from     0.14512E-01 to     0.15967E-01 ref=     2.1515    
 checkperc> Increasing con cutoff atoms    61   64 from     0.14703E-01 to     0.16414E-01 ref=     3.0462    
 checkperc> Increasing con cutoff atoms    84   86 from     0.40475E-02 to     0.50761E-02 ref=     1.3424    
 checkperc> Increasing con cutoff atoms    84   87 from     0.12454E-01 to     0.13766E-01 ref=     2.0108    
 checkperc> Increasing con cutoff atoms    86   88 from     0.67363E-02 to     0.99131E-02 ref=     1.4770    
 checkperc> Increasing con cutoff atoms    86  105 from     0.39407E-01 to     0.49807E-01 ref=     2.5166    
 checkperc> Increasing con cutoff atoms    87   88 from     0.21431E-01 to     0.25321E-01 ref=     2.1192    
 checkperc> Increasing con cutoff atoms    88   91 from     0.11201E-01 to     0.11695E-01 ref=     2.1541    
 checkperc> Increasing con cutoff atoms    88   92 from     0.14437E-01 to     0.18474E-01 ref=     2.1579    
 checkperc> Increasing con cutoff atoms    88  106 from     0.13025E-01 to     0.13367E-01 ref=     2.4267    
 checkperc> Increasing con cutoff atoms    89  105 from     0.14242E-01 to     0.14981E-01 ref=     2.1233    
 checkperc> Increasing con cutoff atoms   105  106 from     0.95737E-03 to     0.32228E-02 ref=     1.2545    
 checkperc> Increasing con cutoff atoms   106  107 from     0.76403E-02 to     0.12998E-01 ref=     2.1955    
 checkperc> Increasing con cutoff atoms    53   54 from     0.17573E-02 to     0.17648E-02 ref=     1.2321    
 checkperc> Increasing con cutoff atoms    55   56 from     0.68373E-02 to     0.86191E-02 ref=     1.0126    
 checkperc> Increasing con cutoff atoms    57   59 from     0.69907E-02 to     0.88497E-02 ref=     1.5418    
 checkperc> Increasing con cutoff atoms    59   63 from     0.13534E-01 to     0.15986E-01 ref=     2.1627    
 checkperc> Increasing con cutoff atoms    59   70 from     0.49616E-01 to     0.65251E-01 ref=     2.5475    
 checkperc> Increasing con cutoff atoms    60   61 from     0.11319E-01 to     0.13195E-01 ref=     1.7639    
 checkperc> Increasing con cutoff atoms    61   62 from     0.15967E-01 to     0.22505E-01 ref=     2.1515    
 checkperc> Increasing con cutoff atoms    61   64 from     0.16414E-01 to     0.18641E-01 ref=     3.0462    
 checkperc> Increasing con cutoff atoms    65   69 from     0.33526E-02 to     0.79355E-02 ref=     2.0270    
 checkperc> Increasing con cutoff atoms    66   69 from     0.56400E-02 to     0.64616E-02 ref=     3.1103    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     829 steps. Energy=    -536.8339524       time=       2.15
 Minus side of path:                     689 steps. Energy=    -534.6818311       time=       1.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.8339524  3.5223         -533.3116802  1.3702         -534.6818311  16.929  10.698   3.943  27.134
        Known (#2)                                              *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    12   23 from     0.14343E-01 to     0.16858E-01 ref=     2.4133    
 checkperc> Increasing con cutoff atoms    12   24 from     0.19306E-01 to     0.22878E-01 ref=     2.4623    
 checkperc> Increasing con cutoff atoms    12   25 from     0.47518E-01 to     0.59219E-01 ref=     2.5607    
 checkperc> Increasing con cutoff atoms    13   24 from     0.65105E-01 to     0.80892E-01 ref=     2.5366    
 checkperc> Increasing con cutoff atoms    13   25 from     0.12202     to     0.15451     ref=     2.2198    
 checkperc> Increasing con cutoff atoms    13   26 from     0.56408E-01 to     0.76039E-01 ref=     3.9930    
 checkperc> Increasing con cutoff atoms    13   28 from     0.11412     to     0.16618     ref=     4.6482    
 checkperc> Increasing con cutoff atoms    22   25 from     0.11276E-01 to     0.13065E-01 ref=     2.0193    
 checkperc> Increasing con cutoff atoms    22   26 from     0.19868E-01 to     0.26789E-01 ref=     2.4910    
 checkperc> Increasing con cutoff atoms    23   26 from     0.48386E-01 to     0.71563E-01 ref=     2.8315    
 checkperc> Increasing con cutoff atoms    24   28 from     0.32042E-01 to     0.37145E-01 ref=     2.4463    
 checkperc> Increasing con cutoff atoms    25   26 from     0.97329E-02 to     0.14259E-01 ref=     2.1357    
 checkperc> Increasing con cutoff atoms    27   28 from     0.21138E-01 to     0.25298E-01 ref=     2.1283    
 checkperc> Increasing con cutoff atoms    32   33 from     0.72559E-02 to     0.79825E-02 ref=     2.2076    
 checkperc> Increasing con cutoff atoms    42   45 from     0.25288E-02 to     0.25307E-02 ref=     1.5407    
 checkperc> Increasing con cutoff atoms    57   71 from     0.23609E-01 to     0.30427E-01 ref=     2.4116    
 checkperc> Increasing con cutoff atoms    57   72 from     0.32067E-01 to     0.35627E-01 ref=     2.4748    
 checkperc> Increasing con cutoff atoms    57   73 from     0.78116E-01 to     0.82194E-01 ref=     2.5862    
 checkperc> Increasing con cutoff atoms    59   61 from     0.23398E-02 to     0.31556E-02 ref=     1.0894    
 checkperc> Increasing con cutoff atoms    70   72 from     0.43722E-02 to     0.56042E-02 ref=     1.3407    
 checkperc> Increasing con cutoff atoms    70   73 from     0.19197E-01 to     0.20907E-01 ref=     2.0248    
 checkperc> Increasing con cutoff atoms    71   73 from     0.12395E-01 to     0.15015E-01 ref=     3.1379    
 checkperc> Increasing con cutoff atoms    71   74 from     0.61561E-01 to     0.69623E-01 ref=     2.8619    
 checkperc> Increasing con cutoff atoms    72   74 from     0.68099E-02 to     0.89309E-02 ref=     1.4714    
 checkperc> Increasing con cutoff atoms    72   84 from     0.52138E-01 to     0.53509E-01 ref=     2.5229    
 checkperc> Increasing con cutoff atoms    74   75 from     0.80703E-03 to     0.87637E-03 ref=     1.0909    
 checkperc> Increasing con cutoff atoms    75   84 from     0.31196E-01 to     0.39383E-01 ref=     2.1297    
 checkperc> Increasing con cutoff atoms    88   98 from     0.59824E-01 to     0.63588E-01 ref=     5.2060    
 checkperc> Increasing con cutoff atoms    88   99 from     0.68312E-01 to     0.72501E-01 ref=     6.5262    
 checkperc> Increasing con cutoff atoms    90   91 from     0.42471E-03 to     0.53287E-03 ref=     1.0909    
 checkperc> Increasing con cutoff atoms    92   98 from     0.35427E-01 to     0.39782E-01 ref=     4.8005    
 checkperc> Increasing con cutoff atoms    92   99 from     0.37769E-01 to     0.43768E-01 ref=     6.1352    
 checkperc> Increasing con cutoff atoms    94   96 from     0.14061E-02 to     0.14396E-02 ref=     1.4090    
 checkperc> Increasing con cutoff atoms    94   98 from     0.21809E-02 to     0.29881E-02 ref=     2.4439    
 checkperc> Increasing con cutoff atoms    94   99 from     0.79054E-02 to     0.97841E-02 ref=     3.6878    
 checkperc> Increasing con cutoff atoms    95   99 from     0.11267E-01 to     0.13220E-01 ref=     4.5640    
 checkperc> Increasing con cutoff atoms    96   98 from     0.14776E-02 to     0.17268E-02 ref=     1.4123    
 checkperc> Increasing con cutoff atoms    96   99 from     0.10281E-01 to     0.12499E-01 ref=     2.4052    
 checkperc> Increasing con cutoff atoms    99  101 from     0.10339E-01 to     0.10650E-01 ref=     2.4042    
 checkperc> Increasing con cutoff atoms    99  102 from     0.21469E-01 to     0.23873E-01 ref=     2.6387    
 checkperc> Increasing con cutoff atoms    99  104 from     0.11623E-01 to     0.12755E-01 ref=     4.5631    
 checkperc> Increasing con cutoff atoms   101  103 from     0.13540E-02 to     0.14739E-02 ref=     1.4091    
 checkperc> Increasing con cutoff atoms   101  104 from     0.46543E-02 to     0.49665E-02 ref=     2.1614    
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     9065.8    
 decide> The unconnected minima in the chain and their distances are:
     2       17.61     3     4       15.22     1 
 

 tryconnect> Interpolation for minima 2_F and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    42
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    155 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    180 steps, energy/image=    -520.4633050     RMS=.7965573059     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   23.39     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 245 RMS= 0.2256 Dev= 2.05% S= 21.17 time= 3.49
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.20

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     625 steps. Energy=    -530.8292527       time=       1.52
 Minus side of path:                     796 steps. Energy=    -534.7049428       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8292527  4.7488         -526.0804491  8.6245         -534.7049428  19.531  15.369   3.792  28.220
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    88   91 from     0.11695E-01 to     0.12206E-01 ref=     2.1541    
 checkperc> Increasing con cutoff atoms    14   17 from     0.44127E-02 to     0.44645E-02 ref=     1.5291    
 checkperc> Increasing con cutoff atoms    71   74 from     0.69623E-01 to     0.71588E-01 ref=     2.8619    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    71
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    243 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    268 steps, energy/image=    -513.9673048     RMS=5.238402555     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   22.90     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 210 RMS= 0.1508 Dev= 1.41% S= 20.78 time= 2.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.23

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     621 steps. Energy=    -532.3879054       time=       1.53
 Minus side of path:                     623 steps. Energy=    -533.4526328       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3879054  4.0661         -528.3217984  5.1308         -533.4526328  16.277  12.825  10.800   9.907
        Known (#1)                                              *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    10   18 from     0.14053     to     0.14363     ref=     4.4150    
 checkperc> Increasing con cutoff atoms    18   21 from     0.59944E-02 to     0.62202E-02 ref=     3.1161    
 checkperc> Increasing con cutoff atoms    41   53 from     0.22654E-01 to     0.24131E-01 ref=     2.1278    
 checkperc> Increasing con cutoff atoms    59   62 from     0.29647E-02 to     0.51851E-02 ref=     1.5384    
 checkperc> Increasing con cutoff atoms    59   65 from     0.27065E-01 to     0.33751E-01 ref=     2.5532    
 checkperc> Increasing con cutoff atoms    68   69 from     0.55828E-02 to     0.61676E-02 ref=     1.7609    
 checkperc> Increasing con cutoff atoms    90   94 from     0.90505E-02 to     0.11457E-01 ref=     2.5385    
 checkperc> Increasing con cutoff atoms    90   95 from     0.15204E-01 to     0.17574E-01 ref=     2.7346    
 checkperc> Increasing con cutoff atoms    90   96 from     0.76337E-02 to     0.99558E-02 ref=     3.8355    
 checkperc> Increasing con cutoff atoms    99  103 from     0.83969E-02 to     0.85845E-02 ref=     3.6877    
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     2725.3    
 decide> The unconnected minima in the chain and their distances are:
     2        4.49     7     6        4.44     3     4       13.64     8 
 

 tryconnect> Interpolation for minima 2_F and 7_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   104
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -521.2297829     RMS=10.22656059     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   12.60     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      18.85649142    
 Double-ended search iterations= 105 RMS= 0.6046 Dev= 1.97% S= 4.99 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        113
 DNEB run yielded 1 true transition state(s) time=  11.42

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     654 steps. Energy=    -532.9108602       time=       1.62
 Minus side of path:                     795 steps. Energy=    -536.8339524       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9108602 0.25066         -532.6602033  4.1737         -536.8339524  22.761  21.033   2.335  45.831
        *NEW* (Placed in 9)                                     Known (#2)
 checkperc> Increasing con cutoff atoms    28   30 from     0.72256E-03 to     0.72711E-03 ref=     1.0910    
 checkperc> Increasing con cutoff atoms    72   76 from     0.36660E-01 to     0.38226E-01 ref=     2.4629    
 checkperc> Increasing con cutoff atoms    74   84 from     0.60531E-02 to     0.62455E-02 ref=     1.5482    
 checkperc> Increasing con cutoff atoms    85   87 from     0.11512E-01 to     0.12072E-01 ref=     3.1361    
 Unconnected minimum 9 found its way to F set.

 tryconnect> Interpolation for minima 3_U and 6_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -525.3890329     RMS=.6817727860E-01 images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   5.004     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0674 Dev= 0.44% S= 4.45 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.55

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     609 steps. Energy=    -530.8292527       time=       1.51
 Minus side of path:                     624 steps. Energy=    -530.7532092       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8292527 0.15024         -530.6790142 0.74195E-01     -530.7532092   4.570   4.444   2.569  41.646
        Known (#6)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_U and 8_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    65
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     61 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     86 steps, energy/image=    -407.7523737     RMS=84.79708795     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      4     8 dist=   20.90     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 210 RMS= 0.1392 Dev= 1.06% S= 14.35 time= 2.58
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   4.18

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     585 steps. Energy=    -534.5480739       time=       1.41
 Minus side of path:                     560 steps. Energy=    -535.0816668       time=       1.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5480739  1.5235         -533.0245287  2.0571         -535.0816668   6.565   6.101   3.844  27.838
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    59   62 from     0.51851E-02 to     0.53137E-02 ref=     1.5384    
 checkperc> Increasing con cutoff atoms    59   65 from     0.33751E-01 to     0.34442E-01 ref=     2.5532    
 checkperc> Increasing con cutoff atoms    90   94 from     0.11457E-01 to     0.11491E-01 ref=     2.5385    
 checkperc> Increasing con cutoff atoms    90   95 from     0.17574E-01 to     0.17614E-01 ref=     2.7346    
 checkperc> Increasing con cutoff atoms    90   96 from     0.99558E-02 to     0.10002E-01 ref=     3.8355    
 checkperc> Increasing con cutoff atoms    99  103 from     0.85845E-02 to     0.86482E-02 ref=     3.6877    
 checkperc> Increasing con cutoff atoms    40   53 from     0.69885E-02 to     0.82368E-02 ref=     1.5448    
 checkperc> Increasing con cutoff atoms    53   54 from     0.17648E-02 to     0.18904E-02 ref=     1.2321    
 checkperc> Increasing con cutoff atoms    54   56 from     0.11645E-01 to     0.12767E-01 ref=     3.1370    
 checkperc> Increasing con cutoff atoms    55   56 from     0.86191E-02 to     0.90854E-02 ref=     1.0126    
 checkperc> Increasing con cutoff atoms    60   61 from     0.13195E-01 to     0.20347E-01 ref=     1.7639    
 checkperc> Increasing con cutoff atoms    66   69 from     0.64616E-02 to     0.65694E-02 ref=     3.1103    
 checkperc> Increasing con cutoff atoms    74   84 from     0.62455E-02 to     0.65677E-02 ref=     1.5482    
 checkperc> Increasing con cutoff atoms    77   79 from     0.17653E-01 to     0.18016E-01 ref=     2.1404    
 checkperc> Increasing con cutoff atoms    84   87 from     0.13766E-01 to     0.16160E-01 ref=     2.0108    
 checkperc> Increasing con cutoff atoms    85   87 from     0.12072E-01 to     0.12418E-01 ref=     3.1361    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 11 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     2287.2    
 decide> The unconnected minima in the chain and their distances are:
     2        4.49     7     4       12.49    10    10        5.32     8 
 

 tryconnect> Interpolation for minima 2_F and 7_U using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   104
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -530.1155779     RMS=.9108806516     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   5.862     Attempts, images and iterations=     1    13   455
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 455 RMS= 0.0768 Dev= 5.23% S= 6.75 time= 12.08
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.76

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     759 steps. Energy=    -536.8339524       time=       1.92
 Minus side of path:                     719 steps. Energy=    -534.7049428       time=       1.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.8339524  11.737         -525.0965340  9.6084         -534.7049428  17.550   4.498  13.410   7.979
        Known (#2)                                              Known (#7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 4_F and 10_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    65
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     43 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     68 steps, energy/image=    -516.9082772     RMS=7.187606082     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      4    10 dist=   17.86     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.4358 Dev= 0.49% S= 12.81 time= 1.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.57
 isnewts> transition state is the same as number        7 energy=     -533.0245287031
 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:                     602 steps. Energy=    -534.5480739       time=       1.52
 Minus side of path:                     603 steps. Energy=    -535.0816668       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5480739  1.5235         -533.0245287  2.0571         -535.0816668   6.564   6.101   3.848  27.804
        Known (#10)                                             Known (#11)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 8_S and 10_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   101
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     33 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     58 steps, energy/image=    -522.4666276     RMS=10.54239338     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      8    10 dist=   14.01     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.1781 Dev= 0.45% S= 5.56 time= 1.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.65

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     615 steps. Energy=    -534.5480739       time=       1.65
 Minus side of path:                     594 steps. Energy=    -533.4526328       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5480739  1.5041         -533.0439440 0.40869         -533.4526328   5.752   5.323  11.274   9.491
        Known (#10)                                             Known (#8)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     2425.6    
 decide> The unconnected minima in the chain and their distances are:
     4       13.42    11 
 

 tryconnect> Interpolation for minima 4_F and 11_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    58
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     50 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     75 steps, energy/image=    -490.1509640     RMS=18.74113622     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      4    11 dist=   19.02     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 175 RMS= 0.1682 Dev= 0.37% S= 13.64 time= 1.82
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   4.23

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     665 steps. Energy=    -535.0816668       time=       1.81
 Minus side of path:                     570 steps. Energy=    -532.9513967       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0816668  2.6281         -532.4535838 0.49781         -532.9513967  14.675  13.433   2.933  36.479
        Known (#11)                                             Known (#4)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -532.3879054  4.0661        -528.3217984  5.1308        -533.4526328  16.277  12.825  10.800   9.907
  10     -533.4526328 0.40869        -533.0439440  1.5041        -534.5480739   5.752   5.323  11.274   9.491
   7     -534.5480739  1.5235        -533.0245287  2.0571        -535.0816668   6.565   6.101   3.844  27.838
  11     -535.0816668  2.6281        -532.4535838 0.49781        -532.9513967  14.675  13.433   2.933  36.479
   1     -532.9513967  2.2645        -530.6869177 0.66292E-01    -530.7532092  13.524  12.621   2.713  39.433
   6     -530.7532092 0.74195E-01    -530.6790142 0.15024        -530.8292527   4.570   4.444   2.569  41.646
   3     -530.8292527  4.7488        -526.0804491  8.6245        -534.7049428  19.531  15.369   3.792  28.220
   8     -534.7049428  9.6084        -525.0965340  11.737        -536.8339524  17.550   4.498  13.410   7.979

 Number of TS in the path       =      8
 Number of cycles               =      5

 Elapsed time=                               132.96
 OPTIM> # of energy calls=                         20 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=             38820 time=          77.60 %= 58.4
 OPTIM> # of energy+gradient+Hessian calls=       518 time=          28.52 %= 21.4
