
 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 22:14:56
  [-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=    -531.5439001     RMS force=    0.9999284530E-06
 OPTIM> Final energy  =    -533.0600040     RMS force=    0.8536854265E-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      52.94123396    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     16349.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.33     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=    24
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    278 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    303 steps, energy/image=    -509.3059003     RMS=.9757312423     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   31.29     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.2035 Dev= 3.06% S= 33.89 time= 5.81
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         73
 Converged to TS (number of iterations):         83
 DNEB run yielded 2 true transition state(s) time=  16.74

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1355 steps. Energy=    -534.5963706       time=       5.00
 Minus side of path:                     644 steps. Energy=    -531.7485650       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5963706  5.7068         -528.8895327  2.8590         -531.7485650  24.517  21.866   2.138  50.041
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    23   26 from     0.42667E-01 to     0.43345E-01 ref=     2.8275    
 checkperc> Increasing con cutoff atoms    36   38 from     0.30701E-02 to     0.37866E-02 ref=     1.3404    
 checkperc> Increasing con cutoff atoms    55   56 from     0.27783E-02 to     0.30431E-02 ref=     1.0127    
 checkperc> Increasing con cutoff atoms    70   71 from     0.20788E-02 to     0.23999E-02 ref=     1.2327    
 checkperc> Increasing con cutoff atoms    70   72 from     0.43264E-02 to     0.50872E-02 ref=     1.3413    
 checkperc> Increasing con cutoff atoms    73   74 from     0.22707E-01 to     0.25281E-01 ref=     2.1307    
 checkperc> Increasing con cutoff atoms    78   79 from     0.14428E-01 to     0.15257E-01 ref=     2.1424    
 checkperc> Increasing con cutoff atoms    79   83 from     0.75541E-02 to     0.78609E-02 ref=     2.0147    
 checkperc> Increasing con cutoff atoms    23   24 from     0.11753E-01 to     0.12266E-01 ref=     2.2454    
 checkperc> Increasing con cutoff atoms    25   27 from     0.11923     to     0.12007     ref=     2.8684    
 checkperc> Increasing con cutoff atoms    26   29 from     0.93582E-02 to     0.96729E-02 ref=     2.1596    
 checkperc> Increasing con cutoff atoms    31   32 from     0.12875E-02 to     0.25750E-02 ref=     1.2256    
 checkperc> Increasing con cutoff atoms    40   56 from     0.72375E-01 to     0.87896E-01 ref=     2.5818    
 checkperc> Increasing con cutoff atoms    53   56 from     0.19300E-01 to     0.23436E-01 ref=     2.0225    
 checkperc> Increasing con cutoff atoms    53   57 from     0.29150E-01 to     0.34215E-01 ref=     2.4886    
 checkperc> Increasing con cutoff atoms    54   57 from     0.53273E-01 to     0.78055E-01 ref=     2.8309    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     934 steps. Energy=    -531.7589847       time=       2.74
 Minus side of path:                     675 steps. Energy=    -528.1741945       time=       1.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7589847  4.5763         -527.1827074 0.99149         -528.1741945  21.542  11.841   2.667  40.125
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    23   24 from     0.12266E-01 to     0.12877E-01 ref=     2.2454    
 checkperc> Increasing con cutoff atoms    26   29 from     0.96729E-02 to     0.99279E-02 ref=     2.1596    
 checkperc> Increasing con cutoff atoms    32   34 from     0.12825E-01 to     0.12842E-01 ref=     2.4367    
 checkperc> Increasing con cutoff atoms    88   92 from     0.90205E-02 to     0.15712E-01 ref=     2.1492    
 checkperc> Increasing con cutoff atoms    88  100 from     0.14449     to     0.23643     ref=     6.9537    
 checkperc> Increasing con cutoff atoms    90   93 from     0.46976E-02 to     0.49514E-02 ref=     1.5220    
 checkperc> Increasing con cutoff atoms    90   94 from     0.13147E-01 to     0.16092E-01 ref=     2.5381    
 checkperc> Increasing con cutoff atoms    90   95 from     0.26549E-01 to     0.32529E-01 ref=     2.7329    
 checkperc> Increasing con cutoff atoms    90   97 from     0.12638E-01 to     0.18584E-01 ref=     4.7038    
 checkperc> Increasing con cutoff atoms    90   98 from     0.10305E-01 to     0.12775E-01 ref=     4.3483    
 checkperc> Increasing con cutoff atoms    90   99 from     0.11402E-01 to     0.14344E-01 ref=     5.7107    
 checkperc> Increasing con cutoff atoms    90  101 from     0.17544E-01 to     0.19585E-01 ref=     3.8464    
 checkperc> Increasing con cutoff atoms    90  102 from     0.22069E-01 to     0.29542E-01 ref=     4.7123    
 checkperc> Increasing con cutoff atoms    90  103 from     0.22310E-01 to     0.27017E-01 ref=     2.5519    
 checkperc> Increasing con cutoff atoms    90  104 from     0.39296E-01 to     0.48332E-01 ref=     2.7606    
 checkperc> Increasing con cutoff atoms    93   96 from     0.44620E-02 to     0.60809E-02 ref=     2.4447    
 checkperc> Increasing con cutoff atoms    93   98 from     0.63183E-02 to     0.83934E-02 ref=     2.8267    
 checkperc> Increasing con cutoff atoms    93   99 from     0.74910E-02 to     0.98723E-02 ref=     4.1891    
 checkperc> Increasing con cutoff atoms    93  102 from     0.47249E-02 to     0.52634E-02 ref=     3.4224    
 checkperc> Increasing con cutoff atoms    93  104 from     0.58999E-02 to     0.64639E-02 ref=     2.1662    
 checkperc> Increasing con cutoff atoms    94  101 from     0.42589E-02 to     0.74966E-02 ref=     2.8182    
 checkperc> Increasing con cutoff atoms    94  102 from     0.55447E-02 to     0.68921E-02 ref=     3.8980    
 checkperc> Increasing con cutoff atoms    94  103 from     0.21979E-02 to     0.33584E-02 ref=     2.4383    
 checkperc> Increasing con cutoff atoms    95   98 from     0.28810E-02 to     0.30919E-02 ref=     3.4244    
 checkperc> Increasing con cutoff atoms    95  101 from     0.44339E-02 to     0.68124E-02 ref=     3.9008    
 checkperc> Increasing con cutoff atoms    95  102 from     0.56277E-02 to     0.63079E-02 ref=     4.9807    
 checkperc> Increasing con cutoff atoms    96  101 from     0.22376E-02 to     0.44618E-02 ref=     2.4431    
 checkperc> Increasing con cutoff atoms    98  103 from     0.35556E-02 to     0.36398E-02 ref=     2.4439    
 checkperc> Increasing con cutoff atoms   101  104 from     0.67225E-02 to     0.67391E-02 ref=     2.1598    
 checkperc> Increasing con cutoff atoms   103  104 from     0.13392E-02 to     0.16292E-02 ref=     1.0822    
 checkperc> Increasing con cutoff atoms    37   38 from     0.80380E-02 to     0.94603E-02 ref=     2.2437    
 checkperc> Increasing con cutoff atoms    62   63 from     0.16971E-02 to     0.17001E-02 ref=     1.0894    
 checkperc> Increasing con cutoff atoms    89   92 from     0.13232     to     0.16194     ref=     2.4716    
 checkperc> Increasing con cutoff atoms    93   94 from     0.13111E-02 to     0.14556E-02 ref=     1.4096    
 checkperc> Increasing con cutoff atoms    95   96 from     0.29941E-02 to     0.34575E-02 ref=     2.1629    
 checkperc> Increasing con cutoff atoms    96  104 from     0.34849E-02 to     0.35590E-02 ref=     3.9011    
 checkperc> Increasing con cutoff atoms   103  104 from     0.16292E-02 to     0.20881E-02 ref=     1.0822    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     11374.    
 decide> The unconnected minima in the chain and their distances are:
     2       18.43     3     4       17.12     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=    50
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    239 fraction=    0.990000 images=     4 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    264 steps, energy/image=    -511.2379564     RMS=1.468315674     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   31.49     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 315 RMS= 0.1184 Dev= 1.08% S= 24.18 time= 5.87
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        247
 DNEB run yielded 1 true transition state(s) time=  42.57

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     630 steps. Energy=    -537.4737724       time=       1.62
 Minus side of path:                     603 steps. Energy=    -536.4262916       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.4737724  1.3873         -536.0865199 0.33977         -536.4262916   6.823   6.305  13.827   7.738
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    12   24 from     0.19027E-01 to     0.22348E-01 ref=     2.4643    
 checkperc> Increasing con cutoff atoms    12   25 from     0.44864E-01 to     0.50500E-01 ref=     2.5630    
 checkperc> Increasing con cutoff atoms    12   26 from     0.13637E-01 to     0.14953E-01 ref=     3.8731    
 checkperc> Increasing con cutoff atoms    13   24 from     0.67198E-01 to     0.75438E-01 ref=     2.5515    
 checkperc> Increasing con cutoff atoms    13   25 from     0.12229     to     0.15777     ref=     2.2529    
 checkperc> Increasing con cutoff atoms    13   26 from     0.55805E-01 to     0.69262E-01 ref=     4.0088    
 checkperc> Increasing con cutoff atoms    17   18 from     0.17906E-02 to     0.23215E-02 ref=     1.2254    
 checkperc> Increasing con cutoff atoms    23   24 from     0.12877E-01 to     0.15895E-01 ref=     2.2454    
 checkperc> Increasing con cutoff atoms    23   26 from     0.43345E-01 to     0.45772E-01 ref=     2.8275    
 checkperc> Increasing con cutoff atoms    57   73 from     0.68510E-01 to     0.73990E-01 ref=     2.6001    
 checkperc> Increasing con cutoff atoms    60   62 from     0.15476E-01 to     0.18407E-01 ref=     2.1518    
 checkperc> Increasing con cutoff atoms    76   77 from     0.13411E-02 to     0.22060E-02 ref=     1.0901    
 checkperc> Increasing con cutoff atoms    14   18 from     0.19565E-01 to     0.20159E-01 ref=     2.4111    
 checkperc> Increasing con cutoff atoms    14   19 from     0.10307E-01 to     0.11971E-01 ref=     2.4431    
 checkperc> Increasing con cutoff atoms    17   18 from     0.23215E-02 to     0.24950E-02 ref=     1.2254    
 checkperc> Increasing con cutoff atoms    18   20 from     0.21232E-01 to     0.22390E-01 ref=     2.4244    
 checkperc> Increasing con cutoff atoms    23   26 from     0.45772E-01 to     0.49222E-01 ref=     2.8275    
 checkperc> Increasing con cutoff atoms    24   36 from     0.30492E-01 to     0.33108E-01 ref=     2.5404    
 checkperc> Increasing con cutoff atoms    26   37 from     0.11523E-01 to     0.14903E-01 ref=     2.4103    
 checkperc> Increasing con cutoff atoms    28   35 from     0.16148E-01 to     0.16192E-01 ref=     2.5999    
 checkperc> Increasing con cutoff atoms    57   73 from     0.73990E-01 to     0.78785E-01 ref=     2.6001    
 checkperc> Increasing con cutoff atoms    76   77 from     0.22060E-02 to     0.22160E-02 ref=     1.0901    
 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=    47
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    107 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    132 steps, energy/image=    -494.2388876     RMS=19.16546215     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   23.55     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.1281 Dev= 1.46% S= 18.39 time= 3.54
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   8.84

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     621 steps. Energy=    -531.3267406       time=       1.60
 Minus side of path:                     853 steps. Energy=    -531.7485650       time=       2.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3267406 0.75980         -530.5669371  1.1816         -531.7485650   9.946   9.005  17.203   6.220
        *NEW* (Placed in 9)                                     Known (#4)
 checkperc> Increasing con cutoff atoms    25   27 from     0.12007     to     0.12300     ref=     2.8684    
 checkperc> Increasing con cutoff atoms    28   35 from     0.16192E-01 to     0.17424E-01 ref=     2.5999    
 checkperc> Increasing con cutoff atoms    31   35 from     0.57354E-02 to     0.62706E-02 ref=     2.0323    
 checkperc> Increasing con cutoff atoms    40   55 from     0.34041E-01 to     0.38429E-01 ref=     2.4750    
 checkperc> Increasing con cutoff atoms    40   56 from     0.87896E-01 to     0.88457E-01 ref=     2.5818    
 checkperc> Increasing con cutoff atoms    40   58 from     0.13992     to     0.14682     ref=     4.1778    
 checkperc> Increasing con cutoff atoms    54   57 from     0.78055E-01 to     0.79805E-01 ref=     2.8309    
 checkperc> Increasing con cutoff atoms    87   88 from     0.15070E-01 to     0.21199E-01 ref=     2.1262    
 checkperc> Increasing con cutoff atoms    96   97 from     0.17270E-02 to     0.17541E-02 ref=     1.0797    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     14916.    
 decide> The unconnected minima in the chain and their distances are:
     2       18.43     3     9       13.06     1 
 

 tryconnect> Interpolation for minima 2_F and 3_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=    50
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    149 fraction=    0.990000 images=    16 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    174 steps, energy/image=    -511.7583348     RMS=1.495493123     images=  16
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   36.17     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 805 RMS= 0.2625 Dev= 5.18% S= 27.99 time= 38.30
 Following    3 images are candidates for TS:    3    7   14  
 Converged to TS (number of iterations):         63
 Converged to TS (number of iterations):         51
 Converged to TS (number of iterations):         38
 DNEB run yielded 3 true transition state(s) time=  18.43
 isnewts> transition state is the same as number        5 energy=     -532.5389262573
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     806 steps. Energy=    -535.5195931       time=       2.31
 Minus side of path:                     653 steps. Energy=    -533.3759588       time=       1.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5195931  2.9807         -532.5389263 0.83703         -533.3759588  16.280  14.406   4.081  26.216
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    19   20 from     0.38602E-02 to     0.39855E-02 ref=     1.0123    
 checkperc> Increasing con cutoff atoms    59   64 from     0.14687E-01 to     0.15409E-01 ref=     2.1617    
 checkperc> Increasing con cutoff atoms    60   62 from     0.18407E-01 to     0.18751E-01 ref=     2.1518    
 checkperc> Increasing con cutoff atoms    13   27 from     0.11199     to     0.11466     ref=     4.4245    
 checkperc> Increasing con cutoff atoms    26   39 from     0.36334E-01 to     0.37336E-01 ref=     2.5981    
 checkperc> Increasing con cutoff atoms    27   40 from     0.14340     to     0.14431     ref=     4.4602    
 checkperc> Increasing con cutoff atoms    28   32 from     0.13108E-01 to     0.13614E-01 ref=     2.4133    
 checkperc> Increasing con cutoff atoms    29   30 from     0.71871E-02 to     0.73139E-02 ref=     1.7586    
 checkperc> Increasing con cutoff atoms    42   53 from     0.51034E-01 to     0.51691E-01 ref=     2.5526    
 checkperc> Increasing con cutoff atoms    59   70 from     0.47537E-01 to     0.48018E-01 ref=     2.5469    
 checkperc> Increasing con cutoff atoms    76   83 from     0.18177E-01 to     0.19852E-01 ref=     3.3864    
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     808 steps. Energy=    -535.5195931       time=       2.37
 Minus side of path:                     655 steps. Energy=    -533.3759588       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5195931  2.9807         -532.5389263 0.83703         -533.3759588  16.280  14.406   4.083  26.207
        Known (#10)                                             Known (#11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     622 steps. Energy=    -534.0862369       time=       1.68
 Minus side of path:                     673 steps. Energy=    -534.3667840       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0862369  4.2238         -529.8624868  4.5043         -534.3667840  17.136  10.457  13.914   7.690
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms    12   27 from     0.88792E-01 to     0.91062E-01 ref=     4.1859    
 checkperc> Increasing con cutoff atoms    26   37 from     0.14903E-01 to     0.15270E-01 ref=     2.4103    
 checkperc> Increasing con cutoff atoms    74   84 from     0.61693E-02 to     0.65827E-02 ref=     1.5477    
 checkperc> Increasing con cutoff atoms    76   83 from     0.19852E-01 to     0.20140E-01 ref=     3.3864    
 checkperc> Increasing con cutoff atoms    85   87 from     0.10157E-01 to     0.10447E-01 ref=     3.1363    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 9_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=    59
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     49 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     74 steps, energy/image=    -504.5405142     RMS=15.43886912     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      1     9 dist=   19.26     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.0615 Dev= 0.93% S= 13.38 time= 1.84
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.73

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     670 steps. Energy=    -531.5439001       time=       1.77
 Minus side of path:                     629 steps. Energy=    -531.3267406       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5439001  1.1551         -530.3888037 0.93794         -531.3267406  15.193  13.072   2.594  41.256
        Known (#1)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 13 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     3658.0    
 decide> The unconnected minima in the chain and their distances are:
     2       15.05    13    12        6.21     3 
 

 tryconnect> Interpolation for minima 2_F and 13_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=    30
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     81 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    106 steps, energy/image=    -524.0654335     RMS=.7100428418     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      2    13 dist=   23.26     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 210 RMS= 0.6471 Dev= 1.45% S= 15.28 time= 2.61
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.60

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     799 steps. Energy=    -535.4617574       time=       2.11
 Minus side of path:                     611 steps. Energy=    -534.3667840       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4617574  1.8918         -533.5699809 0.79680         -534.3667840   9.793   8.339   2.499  42.818
        *NEW* (Placed in 14)                                    Known (#13)
 checkperc> Increasing con cutoff atoms    19   20 from     0.39855E-02 to     0.39948E-02 ref=     1.0123    
 checkperc> Increasing con cutoff atoms    59   64 from     0.15409E-01 to     0.15505E-01 ref=     2.1617    
 checkperc> Increasing con cutoff atoms    60   62 from     0.18751E-01 to     0.18842E-01 ref=     2.1518    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_S and 12_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=   100
 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=    -523.9102526     RMS=6.341362263     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      3    12 dist=   13.62     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.1131 Dev= 0.56% S= 6.44 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.61

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     620 steps. Energy=    -534.5963706       time=       1.51
 Minus side of path:                     630 steps. Energy=    -534.0862369       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5963706 0.90649         -533.6898838 0.39635         -534.0862369   7.410   6.213   3.713  28.817
        Known (#3)                                              Known (#12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 14 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     2475.1    
 decide> The unconnected minima in the chain and their distances are:
     2       13.51    14 
 

 tryconnect> Interpolation for minima 2_F and 14_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=    64
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     56 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     81 steps, energy/image=    -527.2784026     RMS=.6513747069     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      2    14 dist=   14.07     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0655 Dev= 0.11% S= 13.75 time= 1.14
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.65

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     634 steps. Energy=    -533.0600040       time=       1.55
 Minus side of path:                     679 steps. Energy=    -535.4617574       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0600040 0.18415         -532.8758539  2.5859         -535.4617574  13.845  13.516   3.406  31.413
        Known (#2)                                              Known (#14)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -531.5439001  1.1551        -530.3888037 0.93794        -531.3267406  15.193  13.072   2.594  41.256
   4     -531.3267406 0.75980        -530.5669371  1.1816        -531.7485650   9.946   9.005  17.203   6.220
   1     -531.7485650  2.8590        -528.8895327  5.7068        -534.5963706  24.517  21.866   2.138  50.041
  10     -534.5963706 0.90649        -533.6898838 0.39635        -534.0862369   7.410   6.213   3.713  28.817
   7     -534.0862369  4.2238        -529.8624868  4.5043        -534.3667840  17.136  10.457  13.914   7.690
   9     -534.3667840 0.79680        -533.5699809  1.8918        -535.4617574   9.793   8.339   2.499  42.818
  11     -535.4617574  2.5859        -532.8758539 0.18415        -533.0600040  13.845  13.516   3.406  31.413

 Number of TS in the path       =      7
 Number of cycles               =      5

 Elapsed time=                               216.19
 OPTIM> # of energy calls=                         16 time=           0.03 %=  0.0
 OPTIM> # of energy+gradient calls=             56130 time=         113.15 %= 52.3
 OPTIM> # of energy+gradient+Hessian calls=       794 time=          46.52 %= 21.5
