
 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 22:11:46
  [-O]verwriting output

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


 Here is the input file:

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

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

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

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

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

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

                                                                                

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

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

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

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

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

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


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

                                                                                
 begin time read from input coords =     0.000 ps

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

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

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 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=    -445.5675693     RMS force=    0.9673125722E-06
 OPTIM> Final energy  =    -446.0491671     RMS force=    0.8807582876E-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      136.6678007    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.47075E+06
 decide> The unconnected minima in the chain and their distances are:
     2       77.65     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=     1
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1487 fraction=    0.990000 images=     9 time=       3.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1512 steps, energy/image=    -202.1832175     RMS=2.964956276     images=  10
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   82.31     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.2475803739E-01
 Double-ended search iterations= 805 RMS= 0.0403 Dev= 4.75% S= 97.49 time= 139.98
 Following    2 images are candidates for TS:    5   14  
 Converged to TS (number of iterations):        166
 Converged to TS (number of iterations):         35
 DNEB run yielded 2 true transition state(s) time= 122.07

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1704 steps. Energy=    -445.5675693       time=      22.03
 Minus side of path:                    1261 steps. Energy=    -445.9006939       time=      16.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.5675693  1.4579         -444.1097031  1.7910         -445.9006939  77.744  74.552   2.624  83.085
        Known (#1)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms    64   65 from     0.37725E-03 to     0.38855E-03 ref=     1.4035    
 checkperc> Increasing con cutoff atoms    80   85 from     0.68535E-02 to     0.79451E-02 ref=     2.1573    
 checkperc> Increasing con cutoff atoms    98  100 from     0.23787E-02 to     0.24699E-02 ref=     1.3208    
 checkperc> Increasing con cutoff atoms   114  118 from     0.17671E-01 to     0.18844E-01 ref=     2.1590    
 checkperc> Increasing con cutoff atoms   117  119 from     0.20313E-01 to     0.20378E-01 ref=     2.1503    
 checkperc> Increasing con cutoff atoms   136  141 from     0.58036E-01 to     0.77083E-01 ref=     2.6008    
 checkperc> Increasing con cutoff atoms   138  142 from     0.23084E-01 to     0.49704E-01 ref=     2.5452    
 checkperc> Increasing con cutoff atoms   138  143 from     0.47449E-01 to     0.92791E-01 ref=     2.8741    
 checkperc> Increasing con cutoff atoms   138  144 from     0.14562E-01 to     0.19137E-01 ref=     3.6946    
 checkperc> Increasing con cutoff atoms   138  145 from     0.20433E-01 to     0.30635E-01 ref=     4.6035    
 checkperc> Increasing con cutoff atoms   138  146 from     0.18789E-01 to     0.28796E-01 ref=     3.8196    
 checkperc> Increasing con cutoff atoms   138  147 from     0.27199E-01 to     0.48061E-01 ref=     5.1095    
 checkperc> Increasing con cutoff atoms   138  148 from     0.24899E-01 to     0.35160E-01 ref=     5.9729    
 checkperc> Increasing con cutoff atoms   138  149 from     0.46756E-01 to     0.90031E-01 ref=     5.5111    
 checkperc> Increasing con cutoff atoms   138  150 from     0.49117E-01 to     0.93302E-01 ref=     6.5867    
 checkperc> Increasing con cutoff atoms   138  151 from     0.61564E-01 to     0.12172     ref=     4.8085    
 checkperc> Increasing con cutoff atoms   138  152 from     0.71925E-01 to     0.13987     ref=     5.5315    
 checkperc> Increasing con cutoff atoms   138  153 from     0.64431E-01 to     0.12847     ref=     3.4183    
 checkperc> Increasing con cutoff atoms   138  154 from     0.88115E-01 to     0.18015     ref=     3.2446    
 checkperc> Increasing con cutoff atoms   138  155 from     0.32057E-01 to     0.60640E-01 ref=     2.6848    
 checkperc> Increasing con cutoff atoms   139  140 from     0.15362E-01 to     0.23394E-01 ref=     1.7459    
 checkperc> Increasing con cutoff atoms   141  146 from     0.63271E-02 to     0.88354E-02 ref=     2.3467    
 checkperc> Increasing con cutoff atoms   141  147 from     0.95086E-02 to     0.14701E-01 ref=     3.6893    
 checkperc> Increasing con cutoff atoms   141  148 from     0.12735E-01 to     0.13050E-01 ref=     4.4977    
 checkperc> Increasing con cutoff atoms   141  149 from     0.12506E-01 to     0.21029E-01 ref=     4.2965    
 checkperc> Increasing con cutoff atoms   141  150 from     0.11942E-01 to     0.20316E-01 ref=     5.3768    
 checkperc> Increasing con cutoff atoms   141  151 from     0.12941E-01 to     0.22450E-01 ref=     3.8934    
 checkperc> Increasing con cutoff atoms   141  152 from     0.14406E-01 to     0.24668E-01 ref=     4.8034    
 checkperc> Increasing con cutoff atoms   141  153 from     0.13814E-01 to     0.23752E-01 ref=     2.6629    
 checkperc> Increasing con cutoff atoms   141  154 from     0.24746E-01 to     0.44280E-01 ref=     2.9833    
 checkperc> Increasing con cutoff atoms   141  155 from     0.62762E-02 to     0.95612E-02 ref=     1.4668    
 checkperc> Increasing con cutoff atoms   142  144 from     0.24626E-02 to     0.44998E-02 ref=     1.3797    
 checkperc> Increasing con cutoff atoms   142  146 from     0.40475E-02 to     0.73650E-02 ref=     2.2805    
 checkperc> Increasing con cutoff atoms   142  147 from     0.61372E-02 to     0.10839E-01 ref=     3.6632    
 checkperc> Increasing con cutoff atoms   142  148 from     0.14463E-01 to     0.18518E-01 ref=     4.1955    
 checkperc> Increasing con cutoff atoms   142  150 from     0.44264E-02 to     0.48811E-02 ref=     5.6710    
 checkperc> Increasing con cutoff atoms   142  152 from     0.62984E-02 to     0.69349E-02 ref=     5.6535    
 checkperc> Increasing con cutoff atoms   142  153 from     0.72368E-02 to     0.81488E-02 ref=     3.6466    
 checkperc> Increasing con cutoff atoms   142  154 from     0.18387E-01 to     0.29538E-01 ref=     4.1963    
 checkperc> Increasing con cutoff atoms   143  146 from     0.54194E-02 to     0.80164E-02 ref=     3.3161    
 checkperc> Increasing con cutoff atoms   143  147 from     0.83841E-02 to     0.14925E-01 ref=     4.6646    
 checkperc> Increasing con cutoff atoms   143  148 from     0.17397E-01 to     0.27822E-01 ref=     5.0825    
 checkperc> Increasing con cutoff atoms   143  150 from     0.66074E-02 to     0.81952E-02 ref=     6.7214    
 checkperc> Increasing con cutoff atoms   143  152 from     0.75915E-02 to     0.97670E-02 ref=     6.7238    
 checkperc> Increasing con cutoff atoms   143  153 from     0.95418E-02 to     0.12658E-01 ref=     4.6804    
 checkperc> Increasing con cutoff atoms   143  154 from     0.21727E-01 to     0.37462E-01 ref=     5.1371    
 checkperc> Increasing con cutoff atoms   144  146 from     0.29540E-02 to     0.36769E-02 ref=     1.3785    
 checkperc> Increasing con cutoff atoms   144  147 from     0.86854E-02 to     0.12930E-01 ref=     2.5527    
 checkperc> Increasing con cutoff atoms   144  148 from     0.15609E-01 to     0.18993E-01 ref=     2.8915    
 checkperc> Increasing con cutoff atoms   144  149 from     0.72059E-02 to     0.10382E-01 ref=     3.7654    
 checkperc> Increasing con cutoff atoms   144  150 from     0.83668E-02 to     0.12346E-01 ref=     4.6888    
 checkperc> Increasing con cutoff atoms   144  151 from     0.68338E-02 to     0.76203E-02 ref=     4.1402    
 checkperc> Increasing con cutoff atoms   144  152 from     0.70025E-02 to     0.71423E-02 ref=     5.2193    
 checkperc> Increasing con cutoff atoms   144  154 from     0.98194E-02 to     0.14177E-01 ref=     4.3758    
 checkperc> Increasing con cutoff atoms   144  155 from     0.42945E-02 to     0.69993E-02 ref=     2.2177    
 checkperc> Increasing con cutoff atoms   145  154 from     0.10430E-01 to     0.14554E-01 ref=     5.3623    
 checkperc> Increasing con cutoff atoms   145  155 from     0.85714E-02 to     0.11601E-01 ref=     3.2096    
 checkperc> Increasing con cutoff atoms   146  151 from     0.54586E-02 to     0.75634E-02 ref=     2.7883    
 checkperc> Increasing con cutoff atoms   146  152 from     0.65307E-02 to     0.65631E-02 ref=     3.8693    
 checkperc> Increasing con cutoff atoms   146  153 from     0.55229E-02 to     0.73720E-02 ref=     2.4194    
 checkperc> Increasing con cutoff atoms   146  155 from     0.25051E-02 to     0.57006E-02 ref=     1.4282    
 checkperc> Increasing con cutoff atoms   147  149 from     0.18750E-02 to     0.25631E-02 ref=     1.4047    
 checkperc> Increasing con cutoff atoms   147  151 from     0.37877E-02 to     0.53691E-02 ref=     2.4298    
 checkperc> Increasing con cutoff atoms   147  153 from     0.40879E-02 to     0.52256E-02 ref=     2.8190    
 checkperc> Increasing con cutoff atoms   147  154 from     0.69242E-02 to     0.10029E-01 ref=     3.8970    
 checkperc> Increasing con cutoff atoms   147  155 from     0.70858E-02 to     0.13127E-01 ref=     2.4818    
 checkperc> Increasing con cutoff atoms   148  154 from     0.77247E-02 to     0.10406E-01 ref=     4.9772    
 checkperc> Increasing con cutoff atoms   148  155 from     0.94052E-02 to     0.14456E-01 ref=     3.4516    
 checkperc> Increasing con cutoff atoms   149  151 from     0.13732E-02 to     0.14057E-02 ref=     1.4057    
 checkperc> Increasing con cutoff atoms   149  154 from     0.81818E-02 to     0.13038E-01 ref=     3.4131    
 checkperc> Increasing con cutoff atoms   149  155 from     0.76894E-02 to     0.14994E-01 ref=     2.8578    
 checkperc> Increasing con cutoff atoms   150  154 from     0.10216E-01 to     0.14909E-01 ref=     4.3030    
 checkperc> Increasing con cutoff atoms   150  155 from     0.75652E-02 to     0.14815E-01 ref=     3.9402    
 checkperc> Increasing con cutoff atoms   151  154 from     0.97370E-02 to     0.17402E-01 ref=     2.1521    
 checkperc> Increasing con cutoff atoms   151  155 from     0.51105E-02 to     0.91661E-02 ref=     2.4604    
 checkperc> Increasing con cutoff atoms   152  154 from     0.16657E-01 to     0.26653E-01 ref=     2.4754    
 checkperc> Increasing con cutoff atoms   152  155 from     0.48176E-02 to     0.87299E-02 ref=     3.4330    
 checkperc> Increasing con cutoff atoms   153  154 from     0.32322E-02 to     0.39506E-02 ref=     1.0781    
 checkperc> Increasing con cutoff atoms   153  155 from     0.26714E-02 to     0.29872E-02 ref=     1.4142    
 checkperc> Increasing con cutoff atoms   154  155 from     0.69070E-02 to     0.83667E-02 ref=     2.1580    
 checkperc> Increasing con cutoff atoms   185  186 from     0.70748E-03 to     0.75252E-03 ref=     1.0809    
 checkperc> Increasing con cutoff atoms   186  193 from     0.36211E-02 to     0.43928E-02 ref=     3.4584    
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1312 steps. Energy=    -444.0494831       time=      16.98
 Minus side of path:                    1922 steps. Energy=    -445.5475189       time=      31.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.0494831  1.4153         -442.6341657  2.9134         -445.5475189  73.465  66.720   2.187  99.671
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    89   94 from     0.10467     to     0.10581     ref=     2.7179    
 checkperc> Increasing con cutoff atoms   117  119 from     0.20378E-01 to     0.20822E-01 ref=     2.1503    
 checkperc> Increasing con cutoff atoms   132  133 from     0.20332E-02 to     0.22203E-02 ref=     1.2341    
 checkperc> Increasing con cutoff atoms   160  167 from     0.16098E-01 to     0.16760E-01 ref=     3.4867    
 checkperc> Increasing con cutoff atoms   165  167 from     0.48653E-02 to     0.48900E-02 ref=     1.7665    
 checkperc> Increasing con cutoff atoms    93   95 from     0.37592E-02 to     0.38699E-02 ref=     1.5417    
 checkperc> Increasing con cutoff atoms   161  170 from     0.19726E-01 to     0.20571E-01 ref=     2.1223    
 checkperc> Increasing con cutoff atoms   164  167 from     0.24353E-03 to     0.25177E-03 ref=     1.0905    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     9945.3    
 decide> The unconnected minima in the chain and their distances are:
     2       20.51     4     5       10.87     1 
 

 tryconnect> Interpolation for minima 2_F 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> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    121 fraction=    0.990000 images=     3 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    146 steps, energy/image=    -407.7923578     RMS=12.15472819     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   25.81     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 245 RMS= 0.0344 Dev= 0.90% S= 20.91 time= 12.84
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    7  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  29.10

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1266 steps. Energy=    -444.9750513       time=      14.21
 Minus side of path:                    1339 steps. Energy=    -446.3164829       time=      14.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.9750513 0.18543E-01     -444.9565082  1.3600         -446.3164829  24.485  22.893   2.578  84.557
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    89   94 from     0.10581     to     0.10617     ref=     2.7179    
 checkperc> Increasing con cutoff atoms   132  133 from     0.22203E-02 to     0.22326E-02 ref=     1.2341    
 checkperc> Increasing con cutoff atoms    27   28 from     0.14953E-02 to     0.15291E-02 ref=     1.0798    
 checkperc> Increasing con cutoff atoms    74   78 from     0.21168E-01 to     0.21575E-01 ref=     2.4859    
 checkperc> Increasing con cutoff atoms    75   78 from     0.51186E-01 to     0.51859E-01 ref=     2.8325    
 checkperc> Increasing con cutoff atoms    77   78 from     0.14646E-01 to     0.16206E-01 ref=     2.1287    
 checkperc> Increasing con cutoff atoms    78   80 from     0.53333E-02 to     0.55095E-02 ref=     1.5416    
 checkperc> Increasing con cutoff atoms    85   86 from     0.15627E-01 to     0.17138E-01 ref=     2.1534    
 checkperc> Increasing con cutoff atoms    91   97 from     0.99994E-01 to     0.10168     ref=     2.6946    
 checkperc> Increasing con cutoff atoms   106  107 from     0.10925E-01 to     0.11037E-01 ref=     2.1402    
 checkperc> Increasing con cutoff atoms   142  149 from     0.36393E-02 to     0.37002E-02 ref=     4.6466    
 checkperc> Increasing con cutoff atoms   143  149 from     0.57539E-02 to     0.58366E-02 ref=     5.7117    
 checkperc> Increasing con cutoff atoms   144  152 from     0.71423E-02 to     0.72373E-02 ref=     5.2193    
 checkperc> Increasing con cutoff atoms   145  146 from     0.11344E-01 to     0.11787E-01 ref=     2.1372    
 checkperc> Increasing con cutoff atoms   145  147 from     0.21288E-01 to     0.22911E-01 ref=     2.9364    
 checkperc> Increasing con cutoff atoms   145  148 from     0.30870E-01 to     0.33434E-01 ref=     2.8961    
 checkperc> Increasing con cutoff atoms   145  149 from     0.20536E-01 to     0.21969E-01 ref=     4.2955    
 checkperc> Increasing con cutoff atoms   145  150 from     0.23188E-01 to     0.25125E-01 ref=     5.0843    
 checkperc> Increasing con cutoff atoms   145  151 from     0.17552E-01 to     0.18444E-01 ref=     4.9110    
 checkperc> Increasing con cutoff atoms   145  152 from     0.19327E-01 to     0.20234E-01 ref=     5.9895    
 checkperc> Increasing con cutoff atoms   145  153 from     0.11743E-01 to     0.11923E-01 ref=     4.4799    
 checkperc> Increasing con cutoff atoms   146  147 from     0.20066E-02 to     0.21829E-02 ref=     1.4027    
 checkperc> Increasing con cutoff atoms   146  149 from     0.31419E-02 to     0.32462E-02 ref=     2.4225    
 checkperc> Increasing con cutoff atoms   146  152 from     0.65631E-02 to     0.67031E-02 ref=     3.8693    
 checkperc> Increasing con cutoff atoms   146  154 from     0.55934E-02 to     0.57512E-02 ref=     3.4045    
 checkperc> Increasing con cutoff atoms   179  182 from     0.35010E-02 to     0.35123E-02 ref=     2.2381    
 checkperc> Increasing con cutoff atoms   181  182 from     0.70116E-02 to     0.70160E-02 ref=     2.1884    
 checkperc> Increasing con cutoff atoms   181  185 from     0.78259E-02 to     0.78358E-02 ref=     4.6635    
 checkperc> Increasing con cutoff atoms   182  189 from     0.38233E-02 to     0.38404E-02 ref=     4.1389    
 checkperc> Increasing con cutoff atoms   182  190 from     0.45657E-02 to     0.45881E-02 ref=     5.2177    
 checkperc> Increasing con cutoff atoms   184  190 from     0.45352E-02 to     0.45535E-02 ref=     3.8682    
 checkperc> Increasing con cutoff atoms   185  189 from     0.35120E-02 to     0.35162E-02 ref=     2.4304    
 checkperc> Increasing con cutoff atoms   185  190 from     0.38828E-02 to     0.38912E-02 ref=     3.4097    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 5_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=   179
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     40 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     65 steps, energy/image=    -440.4308638     RMS=.4139390190     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   11.30     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 0.3627 Dev= 0.12% S= 10.97 time= 2.40
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):         19
 DNEB run yielded 2 true transition state(s) time=  46.02

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1317 steps. Energy=    -446.2329707       time=      13.84
 Minus side of path:                    1280 steps. Energy=    -445.5675693       time=      13.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.2329707  1.1852         -445.0478068 0.51976         -445.5675693  11.974  10.828   2.901  75.145
        *NEW* (Placed in 8)                                     Known (#1)
 Unconnected minimum 8 found its way to S set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1262 steps. Energy=    -445.5475189       time=      13.15
 Minus side of path:                    1219 steps. Energy=    -446.2329707       time=      12.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.5475189 0.24278         -445.3047349 0.92824         -446.2329707   3.758   3.711   7.853  27.762
        Known (#5)                                              Known (#8)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     607.88    
 decide> The unconnected minima in the chain and their distances are:
     2        8.45     7     6        1.31     4 
 

 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=   202
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -441.6134159     RMS=.2984429938E-01 images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   8.514     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0213 Dev= 0.29% S= 8.45 time= 1.05
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=  21.22

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1298 steps. Energy=    -446.0491671       time=      13.33
 Minus side of path:                    1298 steps. Energy=    -446.3164829       time=      13.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.0491671 0.39917E-01     -446.0092505 0.30723         -446.3164829   8.857   8.452   3.542  61.541
        Known (#2)                                              Known (#7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 4_S and 6_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=   217
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     18 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     43 steps, energy/image=    -439.6023224     RMS=.3543208519E-01 images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      4     6 dist=   1.680     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.1253 Dev= 2.82% S= 1.40 time= 1.06
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=  19.13

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1283 steps. Energy=    -444.0494831       time=      13.19
 Minus side of path:                    1148 steps. Energy=    -444.9750513       time=      11.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.0494831 0.95413E-01     -443.9540704  1.0210         -444.9750513   1.439   1.314 140.346   1.553
        Known (#4)                                              Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -445.5675693 0.51976        -445.0478068  1.1852        -446.2329707  11.974  10.828   2.901  75.145
   5     -446.2329707 0.92824        -445.3047349 0.24278        -445.5475189   3.758   3.711   7.853  27.762
   2     -445.5475189  2.9134        -442.6341657  1.4153        -444.0494831  73.465  66.720   2.187  99.671
   7     -444.0494831 0.95413E-01    -443.9540704  1.0210        -444.9750513   1.439   1.314 140.346   1.553
   3     -444.9750513 0.18543E-01    -444.9565082  1.3600        -446.3164829  24.485  22.893   2.578  84.557
   6     -446.3164829 0.30723        -446.0092505 0.39917E-01    -446.0491671   8.857   8.452   3.542  61.541

 Number of TS in the path       =      6
 Number of cycles               =      3

 Elapsed time=                               625.15
 OPTIM> # of energy calls=                         10 time=           0.08 %=  0.0
 OPTIM> # of energy+gradient calls=             49913 time=         372.68 %= 59.6
 OPTIM> # of energy+gradient+Hessian calls=       319 time=          90.86 %= 14.5
