
 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 22:13:25
  [-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=    -536.9878641     RMS force=    0.9910008164E-06
 OPTIM> Final energy  =    -526.7698603     RMS force=    0.9903850049E-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      118.0305983    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     55017.    
 decide> The unconnected minima in the chain and their distances are:
     2       37.92     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=     7
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    488 fraction=    0.990000 images=     4 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    513 steps, energy/image=    -507.6219322     RMS=1.199178208     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   43.06     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.2551 Dev= 3.84% S= 52.93 time= 10.38
 Following    2 images are candidates for TS:    6    9  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        112
 DNEB run yielded 1 true transition state(s) time=  35.06

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     621 steps. Energy=    -531.4867719       time=       1.52
 Minus side of path:                     767 steps. Energy=    -537.1583276       time=       1.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4867719 0.17558         -531.3111919  5.8471         -537.1583276  20.105  18.995   2.725  39.263
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    25   26 from     0.97329E-02 to     0.10381E-01 ref=     2.1357    
 checkperc> Increasing con cutoff atoms    56   57 from     0.20501E-01 to     0.20960E-01 ref=     2.1325    
 checkperc> Increasing con cutoff atoms    72   75 from     0.21879E-01 to     0.25200E-01 ref=     2.0800    
 checkperc> Increasing con cutoff atoms    72   76 from     0.36660E-01 to     0.38439E-01 ref=     2.4629    
 checkperc> Increasing con cutoff atoms    76   77 from     0.13635E-02 to     0.13920E-02 ref=     1.0899    
 checkperc> Increasing con cutoff atoms    90  105 from     0.40299E-01 to     0.40792E-01 ref=     2.5624    
 checkperc> Increasing con cutoff atoms    99  102 from     0.21469E-01 to     0.21696E-01 ref=     2.6387    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     17443.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.32     3     4       10.42     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=    27
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    163 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    188 steps, energy/image=    -303.2066851     RMS=15.68667242     images=   5
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   36.03     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant     0.9614210899    
 Double-ended search iterations= 350 RMS= 0.0771 Dev= 1.39% S= 28.26 time= 7.12
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   8.30

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     983 steps. Energy=    -537.0182247       time=       2.66
 Minus side of path:                     689 steps. Energy=    -526.8005612       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.0182247  11.596         -525.4219712  1.3786         -526.8005612  40.288  37.118   2.167  49.376
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    12   16 from     0.83715E-02 to     0.95228E-02 ref=     2.1638    
 checkperc> Increasing con cutoff atoms    74   76 from     0.63080E-02 to     0.66003E-02 ref=     1.5437    
 checkperc> Increasing con cutoff atoms    76   77 from     0.13920E-02 to     0.14202E-02 ref=     1.0899    
 checkperc> Increasing con cutoff atoms    57   71 from     0.23609E-01 to     0.23906E-01 ref=     2.4116    
 checkperc> Increasing con cutoff atoms    57   72 from     0.32067E-01 to     0.32202E-01 ref=     2.4748    
 checkperc> Increasing con cutoff atoms    59   70 from     0.49616E-01 to     0.49837E-01 ref=     2.5475    
 checkperc> Increasing con cutoff atoms    88  107 from     0.91406E-02 to     0.91551E-02 ref=     2.4050    
 checkperc> Increasing con cutoff atoms    94   98 from     0.21809E-02 to     0.21843E-02 ref=     2.4439    
 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=    98
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    167 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    192 steps, energy/image=    -522.3002380     RMS=1.115823867     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   17.17     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.2693 Dev= 1.23% S= 16.98 time= 1.80
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   4.26

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     756 steps. Energy=    -537.1583276       time=       1.91
 Minus side of path:                     781 steps. Energy=    -537.0182247       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.1583276  4.9147         -532.2436579  4.7746         -537.0182247  23.484  10.645  13.619   7.856
        *NEW* (Placed in 7)                                     Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     63.290    
 decide> The unconnected minima in the chain and their distances are:
     2        2.62     6     7        3.56     1 
 

 tryconnect> Interpolation for minima 2_F 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=    -521.4879377     RMS=.1003257831     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   6.855     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.1070 Dev= 1.44% S= 2.64 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.40

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     661 steps. Energy=    -526.8005612       time=       1.62
 Minus side of path:                     653 steps. Energy=    -526.7698603       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -526.8005612 0.31004E-01     -526.7695576 0.30270E-03     -526.7698603   2.654   2.621   9.934  10.771
        Known (#6)                                              Known (#2)
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 7_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=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -531.3633456     RMS=.6321602235     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   4.025     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.4194 Dev= 3.43% S= 4.47 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        150
 DNEB run yielded 1 true transition state(s) time=  16.05

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     834 steps. Energy=    -537.0182247       time=       2.17
 Minus side of path:                     648 steps. Energy=    -533.0675464       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.0182247  4.1298         -532.8884742 0.17907         -533.0675464  21.478  17.351   4.440  24.099
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms     1    4 from     0.23974E-02 to     0.23991E-02 ref=     1.0104    
 checkperc> Increasing con cutoff atoms     4    5 from     0.34424E-02 to     0.55865E-02 ref=     2.0639    
 checkperc> Increasing con cutoff atoms     5    6 from     0.62120E-03 to     0.10759E-02 ref=     1.0906    
 checkperc> Increasing con cutoff atoms     6    7 from     0.22957E-02 to     0.23036E-02 ref=     1.7714    
 checkperc> Increasing con cutoff atoms    12   27 from     0.83140E-01 to     0.84910E-01 ref=     4.1793    
 checkperc> Increasing con cutoff atoms    15   22 from     0.10655E-01 to     0.11716E-01 ref=     3.4898    
 checkperc> Increasing con cutoff atoms    16   17 from     0.13111E-01 to     0.19585E-01 ref=     2.1452    
 checkperc> Increasing con cutoff atoms    40   53 from     0.69885E-02 to     0.83479E-02 ref=     1.5448    
 checkperc> Increasing con cutoff atoms    40   54 from     0.15536E-01 to     0.20346E-01 ref=     2.4150    
 checkperc> Increasing con cutoff atoms    54   55 from     0.68829E-02 to     0.13654E-01 ref=     2.2448    
 checkperc> Increasing con cutoff atoms    54   56 from     0.11645E-01 to     0.13093E-01 ref=     3.1370    
 checkperc> Increasing con cutoff atoms    55   56 from     0.28568E-02 to     0.29841E-02 ref=     1.0126    
 checkperc> Increasing con cutoff atoms    55   57 from     0.50970E-02 to     0.56118E-02 ref=     1.4724    
 checkperc> Increasing con cutoff atoms    55   58 from     0.15305E-01 to     0.29932E-01 ref=     2.0986    
 checkperc> Increasing con cutoff atoms    57   58 from     0.66525E-03 to     0.31704E-02 ref=     1.0922    
 checkperc> Increasing con cutoff atoms    57   62 from     0.34073E-01 to     0.35000E-01 ref=     2.5846    
 checkperc> Increasing con cutoff atoms    57   63 from     0.12216     to     0.17642     ref=     2.7984    
 checkperc> Increasing con cutoff atoms    57   64 from     0.12898     to     0.24368     ref=     2.8601    
 checkperc> Increasing con cutoff atoms    57   65 from     0.41291E-01 to     0.62094E-01 ref=     3.9300    
 checkperc> Increasing con cutoff atoms    57   72 from     0.32202E-01 to     0.41407E-01 ref=     2.4748    
 checkperc> Increasing con cutoff atoms    57   73 from     0.78116E-01 to     0.11187     ref=     2.5862    
 checkperc> Increasing con cutoff atoms    58   59 from     0.17262E-01 to     0.20679E-01 ref=     2.1541    
 checkperc> Increasing con cutoff atoms    60   63 from     0.16439E-01 to     0.21883E-01 ref=     3.0449    
 checkperc> Increasing con cutoff atoms    60   64 from     0.11188     to     0.18460     ref=     2.4581    
 checkperc> Increasing con cutoff atoms    60   65 from     0.13127     to     0.20206     ref=     2.7950    
 checkperc> Increasing con cutoff atoms    61   63 from     0.11828     to     0.16879     ref=     2.5418    
 checkperc> Increasing con cutoff atoms    61   65 from     0.12616     to     0.22578     ref=     2.7375    
 checkperc> Increasing con cutoff atoms    65   67 from     0.12298E-02 to     0.13231E-02 ref=     1.3185    
 checkperc> Increasing con cutoff atoms    70   73 from     0.19197E-01 to     0.28931E-01 ref=     2.0248    
 checkperc> Increasing con cutoff atoms    70   74 from     0.35015E-01 to     0.61718E-01 ref=     2.5029    
 checkperc> Increasing con cutoff atoms    71   72 from     0.15394E-01 to     0.22999E-01 ref=     2.2509    
 checkperc> Increasing con cutoff atoms    71   74 from     0.61561E-01 to     0.14035     ref=     2.8619    
 checkperc> Increasing con cutoff atoms    72   74 from     0.68099E-02 to     0.87609E-02 ref=     1.4714    
 checkperc> Increasing con cutoff atoms    72   76 from     0.38439E-01 to     0.57039E-01 ref=     2.4629    
 checkperc> Increasing con cutoff atoms    72   84 from     0.52138E-01 to     0.54400E-01 ref=     2.5229    
 checkperc> Increasing con cutoff atoms    73   74 from     0.21445E-01 to     0.22566E-01 ref=     2.1263    
 checkperc> Increasing con cutoff atoms    76   78 from     0.12793E-02 to     0.37769E-02 ref=     1.0901    
 checkperc> Increasing con cutoff atoms    77   78 from     0.12506E-01 to     0.15015E-01 ref=     1.7557    
 checkperc> Increasing con cutoff atoms    86   87 from     0.28422E-02 to     0.42238E-02 ref=     1.0097    
 checkperc> Increasing con cutoff atoms    88   90 from     0.49111E-02 to     0.54799E-02 ref=     1.5416    
 checkperc> Increasing con cutoff atoms    90  105 from     0.40792E-01 to     0.41887E-01 ref=     2.5624    
 checkperc> Increasing con cutoff atoms    98  103 from     0.28222E-02 to     0.33563E-02 ref=     2.4436    
 checkperc> Increasing con cutoff atoms    98  104 from     0.39687E-02 to     0.43655E-02 ref=     3.4234    
 checkperc> Increasing con cutoff atoms    99  102 from     0.21696E-01 to     0.21759E-01 ref=     2.6387    
 checkperc> Increasing con cutoff atoms    99  103 from     0.83969E-02 to     0.87220E-02 ref=     3.6877    
 checkperc> Increasing con cutoff atoms    99  104 from     0.11623E-01 to     0.12038E-01 ref=     4.5631    
 checkperc> Increasing con cutoff atoms   101  102 from     0.16154E-02 to     0.16904E-02 ref=     1.0799    
 checkperc> Increasing con cutoff atoms   101  103 from     0.13540E-02 to     0.15203E-02 ref=     1.4091    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     78.178    
 decide> The unconnected minima in the chain and their distances are:
     7        3.73     8     8        2.96     1 
 

 tryconnect> Interpolation for minima 7_F and 8_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     26 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -530.8963895     RMS=1.282994735     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      7     8 dist=   5.092     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 70 RMS= 1.0603 Dev= 2.77% S= 4.51 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        150
 DNEB run yielded 1 true transition state(s) time=  14.67

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     616 steps. Energy=    -537.3209327       time=       1.51
 Minus side of path:                     709 steps. Energy=    -537.1583276       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.3209327  1.3395         -535.9814808  1.1768         -537.1583276  12.530  10.913   2.522  42.432
        *NEW* (Placed in 10)                                    Known (#7)
 checkperc> Increasing con cutoff atoms     1    5 from     0.19454E-02 to     0.21001E-02 ref=     1.4825    
 checkperc> Increasing con cutoff atoms     1    7 from     0.46312E-02 to     0.50015E-02 ref=     2.1161    
 checkperc> Increasing con cutoff atoms     2    5 from     0.30562E-02 to     0.36783E-02 ref=     2.0610    
 checkperc> Increasing con cutoff atoms     2    9 from     0.14069     to     0.14942     ref=     3.8824    
 checkperc> Increasing con cutoff atoms     3    4 from     0.56749E-02 to     0.61032E-02 ref=     1.6419    
 checkperc> Increasing con cutoff atoms     4    7 from     0.47789E-02 to     0.51294E-02 ref=     2.9558    
 checkperc> Increasing con cutoff atoms     5    9 from     0.97192E-02 to     0.10332E-01 ref=     2.3957    
 checkperc> Increasing con cutoff atoms     5   10 from     0.76105E-02 to     0.10074E-01 ref=     2.4430    
 checkperc> Increasing con cutoff atoms     6    7 from     0.23036E-02 to     0.24649E-02 ref=     1.7714    
 checkperc> Increasing con cutoff atoms    12   16 from     0.95228E-02 to     0.98356E-02 ref=     2.1638    
 checkperc> Increasing con cutoff atoms    36   39 from     0.11103E-01 to     0.11422E-01 ref=     2.0196    
 checkperc> Increasing con cutoff atoms    36   40 from     0.15666E-01 to     0.17489E-01 ref=     2.4948    
 checkperc> Increasing con cutoff atoms    76   77 from     0.14202E-02 to     0.14280E-02 ref=     1.0899    
 checkperc> Increasing con cutoff atoms    88   93 from     0.28096E-01 to     0.29338E-01 ref=     2.5960    
 checkperc> Increasing con cutoff atoms    88  107 from     0.91551E-02 to     0.12612E-01 ref=     2.4050    
 checkperc> Increasing con cutoff atoms    89  105 from     0.14242E-01 to     0.17589E-01 ref=     2.1233    
 Unconnected minimum 10 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 8_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=   107
 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=    -531.5871259     RMS=.1047541074     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   5.298     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0248 Dev= 0.15% S= 2.97 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.59

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     625 steps. Energy=    -537.0182247       time=       1.53
 Minus side of path:                     518 steps. Energy=    -536.9878641       time=       1.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.0182247 0.31141E-01     -536.9870834 0.78070E-03     -536.9878641   3.067   2.963   3.741  28.603
        Known (#8)                                              Known (#1)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     90.478    
 decide> The unconnected minima in the chain and their distances are:
     7        3.56     1 
 

 tryconnect> Interpolation for minima 1_S and 7_F 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=   106
 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=    -531.5377850     RMS=.7763685913     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   4.344     Attempts, images and iterations=     1     9   315
 lbfgs> Final DNEB force constant      132.7494868    
 Double-ended search iterations= 315 RMS= 0.7292 Dev= 4.69% S= 4.28 time= 5.81
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.30

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     625 steps. Energy=    -537.0182247       time=       1.52
 Minus side of path:                     596 steps. Energy=    -537.1583276       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.0182247  8.3340         -528.6842228  8.4741         -537.1583276   4.413   3.731  19.569   5.468
        Known (#8)                                              Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -536.9878641 0.78070E-03    -536.9870834 0.31141E-01    -537.0182247   3.067   2.963   3.741  28.603
   8     -537.0182247  8.3340        -528.6842228  8.4741        -537.1583276   4.413   3.731  19.569   5.468
   3     -537.1583276  4.9147        -532.2436579  4.7746        -537.0182247  23.484  10.645  13.619   7.856
   2     -537.0182247  11.596        -525.4219712  1.3786        -526.8005612  40.288  37.118   2.167  49.376
   4     -526.8005612 0.31004E-01    -526.7695576 0.30270E-03    -526.7698603   2.654   2.621   9.934  10.771

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

 Elapsed time=                               145.41
 OPTIM> # of energy calls=                         16 time=           0.03 %=  0.0
 OPTIM> # of energy+gradient calls=             33346 time=          66.80 %= 45.9
 OPTIM> # of energy+gradient+Hessian calls=       827 time=          45.64 %= 31.4
