
 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 22:12:00
  [-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=    -449.9056515     RMS force=    0.9946977436E-06
 OPTIM> Final energy  =    -452.8584337     RMS force=    0.9022991128E-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      25.31803820    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     16202.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.28     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=    36
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    250 fraction=    0.990000 images=     4 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    275 steps, energy/image=    -434.7068443     RMS=.8469441978     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   34.55     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 350 RMS= 0.0482 Dev= 0.87% S= 26.27 time= 26.19
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        135
 DNEB run yielded 1 true transition state(s) time=  70.10

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1235 steps. Energy=    -452.8611298       time=      12.70
 Minus side of path:                    1433 steps. Energy=    -455.5630004       time=      15.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.8611298 0.45333         -452.4078048  3.1552         -455.5630004  38.944  34.738   3.300  66.059
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    42   49 from     0.37174E-02 to     0.38162E-02 ref=     1.9621    
 checkperc> Increasing con cutoff atoms    48   49 from     0.10362E-02 to     0.12155E-02 ref=    0.97595    
 checkperc> Increasing con cutoff atoms    56   57 from     0.12059E-02 to     0.12379E-02 ref=     1.0908    
 checkperc> Increasing con cutoff atoms    56   62 from     0.39154E-02 to     0.44534E-02 ref=     3.6866    
 checkperc> Increasing con cutoff atoms    57   58 from     0.36729E-02 to     0.38418E-02 ref=     1.7553    
 checkperc> Increasing con cutoff atoms    59   62 from     0.29458E-02 to     0.35143E-02 ref=     2.2375    
 checkperc> Increasing con cutoff atoms    59   66 from     0.20527E-02 to     0.21888E-02 ref=     4.5052    
 checkperc> Increasing con cutoff atoms    62   63 from     0.20220E-02 to     0.20520E-02 ref=     1.0158    
 checkperc> Increasing con cutoff atoms    62   73 from     0.21794E-02 to     0.27185E-02 ref=     2.2205    
 checkperc> Increasing con cutoff atoms    76   78 from     0.54598E-02 to     0.55183E-02 ref=     1.4717    
 checkperc> Increasing con cutoff atoms    77   79 from     0.92525E-01 to     0.92546E-01 ref=     2.9052    
 checkperc> Increasing con cutoff atoms   112  132 from     0.50205E-01 to     0.51052E-01 ref=     2.5023    
 checkperc> Increasing con cutoff atoms   114  137 from     0.10618     to     0.11605     ref=     4.2146    
 checkperc> Increasing con cutoff atoms   132  136 from     0.21287E-01 to     0.21463E-01 ref=     2.4966    
 checkperc> Increasing con cutoff atoms   156  159 from     0.14581E-01 to     0.14770E-01 ref=     2.0160    
 checkperc> Increasing con cutoff atoms    16   36 from     0.62312E-02 to     0.64531E-02 ref=     1.5475    
 checkperc> Increasing con cutoff atoms    21   26 from     0.42502E-02 to     0.43202E-02 ref=     2.3492    
 checkperc> Increasing con cutoff atoms    21   29 from     0.12398E-01 to     0.13029E-01 ref=     4.3003    
 checkperc> Increasing con cutoff atoms    21   30 from     0.12754E-01 to     0.13153E-01 ref=     5.3801    
 checkperc> Increasing con cutoff atoms    21   34 from     0.28180E-01 to     0.29635E-01 ref=     2.9969    
 checkperc> Increasing con cutoff atoms    22   34 from     0.19177E-01 to     0.20360E-01 ref=     4.2080    
 checkperc> Increasing con cutoff atoms    23   34 from     0.24395E-01 to     0.26001E-01 ref=     5.1495    
 checkperc> Increasing con cutoff atoms    24   33 from     0.21676E-02 to     0.26141E-02 ref=     3.5420    
 checkperc> Increasing con cutoff atoms    27   31 from     0.36416E-02 to     0.36959E-02 ref=     2.4301    
 checkperc> Increasing con cutoff atoms    29   35 from     0.83669E-02 to     0.84798E-02 ref=     2.8603    
 checkperc> Increasing con cutoff atoms    31   34 from     0.96117E-02 to     0.98388E-02 ref=     2.1492    
 checkperc> Increasing con cutoff atoms    32   34 from     0.14381E-01 to     0.16250E-01 ref=     2.4671    
 checkperc> Increasing con cutoff atoms    34   35 from     0.68972E-02 to     0.78068E-02 ref=     2.1643    
 checkperc> Increasing con cutoff atoms    39   41 from     0.88242E-01 to     0.90737E-01 ref=     2.9063    
 checkperc> Increasing con cutoff atoms    40   52 from     0.19332E-01 to     0.21259E-01 ref=     2.4503    
 checkperc> Increasing con cutoff atoms    40   53 from     0.34873E-01 to     0.51339E-01 ref=     2.5450    
 checkperc> Increasing con cutoff atoms    40   58 from     0.14443     to     0.15407     ref=     5.6936    
 checkperc> Increasing con cutoff atoms    42   47 from     0.40382E-02 to     0.42021E-02 ref=     2.1681    
 checkperc> Increasing con cutoff atoms    44   46 from     0.12521E-02 to     0.12568E-02 ref=     1.0891    
 checkperc> Increasing con cutoff atoms    56   57 from     0.12379E-02 to     0.15402E-02 ref=     1.0908    
 checkperc> Increasing con cutoff atoms    56   58 from     0.79223E-03 to     0.91245E-03 ref=     1.0906    
 checkperc> Increasing con cutoff atoms    56   63 from     0.79153E-02 to     0.81061E-02 ref=     4.5931    
 checkperc> Increasing con cutoff atoms    59   60 from     0.73538E-03 to     0.10913E-02 ref=     1.3520    
 checkperc> Increasing con cutoff atoms    59   61 from     0.31198E-02 to     0.36370E-02 ref=     2.1625    
 checkperc> Increasing con cutoff atoms    59   63 from     0.17472E-02 to     0.18402E-02 ref=     3.2007    
 checkperc> Increasing con cutoff atoms    59   66 from     0.21888E-02 to     0.41159E-02 ref=     4.5052    
 checkperc> Increasing con cutoff atoms    60   61 from     0.74675E-03 to     0.11829E-02 ref=     1.0839    
 checkperc> Increasing con cutoff atoms    60   63 from     0.16208E-02 to     0.59503E-02 ref=     2.1144    
 checkperc> Increasing con cutoff atoms    60   67 from     0.13104E-02 to     0.16976E-02 ref=     4.6475    
 checkperc> Increasing con cutoff atoms    60   68 from     0.18736E-02 to     0.20593E-02 ref=     5.6719    
 checkperc> Increasing con cutoff atoms    61   62 from     0.28405E-02 to     0.36891E-02 ref=     2.1920    
 checkperc> Increasing con cutoff atoms    61   64 from     0.31307E-02 to     0.35695E-02 ref=     3.3175    
 checkperc> Increasing con cutoff atoms    61   67 from     0.19833E-02 to     0.45197E-02 ref=     5.7141    
 checkperc> Increasing con cutoff atoms    61   68 from     0.31863E-02 to     0.49043E-02 ref=     6.7229    
 checkperc> Increasing con cutoff atoms    63   64 from     0.35201E-02 to     0.74951E-02 ref=     2.1331    
 checkperc> Increasing con cutoff atoms    63   65 from     0.97727E-02 to     0.11326E-01 ref=     2.9276    
 checkperc> Increasing con cutoff atoms    63   66 from     0.14152E-01 to     0.14251E-01 ref=     2.8851    
 checkperc> Increasing con cutoff atoms    63   67 from     0.91966E-02 to     0.11166E-01 ref=     4.2873    
 checkperc> Increasing con cutoff atoms    63   68 from     0.10634E-01 to     0.11888E-01 ref=     5.0764    
 checkperc> Increasing con cutoff atoms    63   69 from     0.75882E-02 to     0.92891E-02 ref=     4.9041    
 checkperc> Increasing con cutoff atoms    63   70 from     0.77379E-02 to     0.96167E-02 ref=     5.9842    
 checkperc> Increasing con cutoff atoms    63   71 from     0.40592E-02 to     0.67585E-02 ref=     4.4758    
 checkperc> Increasing con cutoff atoms    63   73 from     0.20042E-02 to     0.38651E-02 ref=     3.2072    
 checkperc> Increasing con cutoff atoms    64   65 from     0.37725E-03 to     0.86281E-03 ref=     1.4035    
 checkperc> Increasing con cutoff atoms    64   66 from     0.61697E-03 to     0.23211E-02 ref=     2.1605    
 checkperc> Increasing con cutoff atoms    64   67 from     0.74111E-03 to     0.98242E-03 ref=     2.4220    
 checkperc> Increasing con cutoff atoms    64   68 from     0.70358E-03 to     0.11631E-02 ref=     3.4065    
 checkperc> Increasing con cutoff atoms    66   68 from     0.14770E-02 to     0.21554E-02 ref=     2.4971    
 checkperc> Increasing con cutoff atoms    66   73 from     0.29788E-02 to     0.31325E-02 ref=     3.4582    
 checkperc> Increasing con cutoff atoms    67   68 from     0.15316E-03 to     0.16000E-03 ref=     1.0826    
 checkperc> Increasing con cutoff atoms    67   71 from     0.12312E-02 to     0.12703E-02 ref=     2.4443    
 checkperc> Increasing con cutoff atoms    69   71 from     0.50293E-03 to     0.55109E-03 ref=     1.4086    
 checkperc> Increasing con cutoff atoms    78   91 from     0.28636E-01 to     0.29288E-01 ref=     2.4469    
 checkperc> Increasing con cutoff atoms    80   85 from     0.68535E-02 to     0.70410E-02 ref=     2.1573    
 checkperc> Increasing con cutoff atoms   105  107 from     0.48877E-02 to     0.52905E-02 ref=     1.4722    
 checkperc> Increasing con cutoff atoms   110  113 from     0.11489E-01 to     0.11501E-01 ref=     2.0144    
 checkperc> Increasing con cutoff atoms   112  132 from     0.51052E-01 to     0.58907E-01 ref=     2.5023    
 checkperc> Increasing con cutoff atoms   113  114 from     0.13291E-01 to     0.13733E-01 ref=     2.1326    
 checkperc> Increasing con cutoff atoms   114  133 from     0.17241E-01 to     0.17723E-01 ref=     2.4247    
 checkperc> Increasing con cutoff atoms   114  135 from     0.42792E-01 to     0.43150E-01 ref=     2.5465    
 checkperc> Increasing con cutoff atoms   114  137 from     0.11605     to     0.13121     ref=     4.2146    
 checkperc> Increasing con cutoff atoms   132  135 from     0.13868E-01 to     0.15987E-01 ref=     2.0089    
 checkperc> Increasing con cutoff atoms   132  136 from     0.21463E-01 to     0.29207E-01 ref=     2.4966    
 checkperc> Increasing con cutoff atoms   133  136 from     0.48096E-01 to     0.52399E-01 ref=     2.8594    
 checkperc> Increasing con cutoff atoms   138  142 from     0.23084E-01 to     0.29059E-01 ref=     2.5452    
 checkperc> Increasing con cutoff atoms   138  143 from     0.47449E-01 to     0.54105E-01 ref=     2.8741    
 checkperc> Increasing con cutoff atoms   138  149 from     0.46756E-01 to     0.50971E-01 ref=     5.5111    
 checkperc> Increasing con cutoff atoms   138  150 from     0.49117E-01 to     0.53516E-01 ref=     6.5867    
 checkperc> Increasing con cutoff atoms   138  151 from     0.61564E-01 to     0.69190E-01 ref=     4.8085    
 checkperc> Increasing con cutoff atoms   138  152 from     0.71925E-01 to     0.79611E-01 ref=     5.5315    
 checkperc> Increasing con cutoff atoms   138  153 from     0.64431E-01 to     0.72264E-01 ref=     3.4183    
 checkperc> Increasing con cutoff atoms   138  154 from     0.88115E-01 to     0.98630E-01 ref=     3.2446    
 checkperc> Increasing con cutoff atoms   138  155 from     0.32057E-01 to     0.33692E-01 ref=     2.6848    
 checkperc> Increasing con cutoff atoms   141  147 from     0.95086E-02 to     0.10359E-01 ref=     3.6893    
 checkperc> Increasing con cutoff atoms   141  149 from     0.12506E-01 to     0.13745E-01 ref=     4.2965    
 checkperc> Increasing con cutoff atoms   141  150 from     0.11942E-01 to     0.13405E-01 ref=     5.3768    
 checkperc> Increasing con cutoff atoms   141  151 from     0.12941E-01 to     0.14454E-01 ref=     3.8934    
 checkperc> Increasing con cutoff atoms   141  152 from     0.14406E-01 to     0.16216E-01 ref=     4.8034    
 checkperc> Increasing con cutoff atoms   141  153 from     0.13814E-01 to     0.14066E-01 ref=     2.6629    
 checkperc> Increasing con cutoff atoms   141  155 from     0.62762E-02 to     0.63910E-02 ref=     1.4668    
 checkperc> Increasing con cutoff atoms   142  151 from     0.50028E-02 to     0.62583E-02 ref=     4.6342    
 checkperc> Increasing con cutoff atoms   142  152 from     0.62984E-02 to     0.89518E-02 ref=     5.6535    
 checkperc> Increasing con cutoff atoms   143  151 from     0.67556E-02 to     0.78087E-02 ref=     5.7122    
 checkperc> Increasing con cutoff atoms   143  152 from     0.75915E-02 to     0.98447E-02 ref=     6.7238    
 checkperc> Increasing con cutoff atoms   145  147 from     0.21288E-01 to     0.21872E-01 ref=     2.9364    
 checkperc> Increasing con cutoff atoms   145  153 from     0.11743E-01 to     0.12609E-01 ref=     4.4799    
 checkperc> Increasing con cutoff atoms   146  153 from     0.55229E-02 to     0.56219E-02 ref=     2.4194    
 checkperc> Increasing con cutoff atoms   147  153 from     0.40879E-02 to     0.51160E-02 ref=     2.8190    
 checkperc> Increasing con cutoff atoms   147  154 from     0.69242E-02 to     0.74673E-02 ref=     3.8970    
 checkperc> Increasing con cutoff atoms   149  154 from     0.81818E-02 to     0.84658E-02 ref=     3.4131    
 checkperc> Increasing con cutoff atoms   149  155 from     0.76894E-02 to     0.86928E-02 ref=     2.8578    
 checkperc> Increasing con cutoff atoms   150  155 from     0.75652E-02 to     0.87178E-02 ref=     3.9402    
 checkperc> Increasing con cutoff atoms   151  154 from     0.97370E-02 to     0.10558E-01 ref=     2.1521    
 checkperc> Increasing con cutoff atoms   151  155 from     0.51105E-02 to     0.66392E-02 ref=     2.4604    
 checkperc> Increasing con cutoff atoms   152  155 from     0.48176E-02 to     0.73861E-02 ref=     3.4330    
 checkperc> Increasing con cutoff atoms   156  159 from     0.14770E-01 to     0.15566E-01 ref=     2.0160    
 checkperc> Increasing con cutoff atoms   157  159 from     0.10807E-01 to     0.12180E-01 ref=     3.1408    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     16363.    
 decide> The unconnected minima in the chain and their distances are:
     2        3.42     3     3       25.34     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=   218
 intlbfgs> Freezing    203 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=    -448.3256287     RMS=.7652250710E-02 images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   3.459     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0086 Dev= 0.10% S= 3.42 time= 1.05
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=  18.14

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1149 steps. Energy=    -452.8584337       time=      11.85
 Minus side of path:                    1137 steps. Energy=    -452.8611298       time=      12.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.8584337 0.10038E-02     -452.8574299 0.36999E-02     -452.8611298   3.447   3.418   7.375  29.559
        Known (#2)                                              Known (#3)
 Unconnected minimum 3 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 3_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=    32
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    388 fraction=    0.990000 images=     6 time=       1.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    413 steps, energy/image=    -435.3441278     RMS=.3343669751     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   57.54     Attempts, images and iterations=     0    17   595
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 595 RMS= 0.0377 Dev= 2.82% S= 28.98 time= 76.17
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=  33.51

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1463 steps. Energy=    -455.5630004       time=      20.54
 Minus side of path:                    1199 steps. Energy=    -449.9056515       time=      16.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.5630004  6.9525         -448.6105027  1.2951         -449.9056515  42.873  38.286   2.598  83.907
        Known (#4)                                              Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -449.9056515  1.2951        -448.6105027  6.9525        -455.5630004  42.873  38.286   2.598  83.907
   1     -455.5630004  3.1552        -452.4078048 0.45333        -452.8611298  38.944  34.738   3.300  66.059
   2     -452.8611298 0.36999E-02    -452.8574299 0.10038E-02    -452.8584337   3.447   3.418   7.375  29.559

 Number of TS in the path       =      3
 Number of cycles               =      2

 Elapsed time=                               319.67
 OPTIM> # of energy calls=                          6 time=           0.05 %=  0.0
 OPTIM> # of energy+gradient calls=             25372 time=         187.91 %= 58.8
 OPTIM> # of energy+gradient+Hessian calls=       200 time=          57.10 %= 17.9
