
 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 22:12:54
  [-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=    -449.5697798     RMS force=    0.8326239739E-06
 OPTIM> Final energy  =    -447.0797336     RMS force=    0.9675766966E-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

 checkperc> Increasing con cutoff atoms    94   96 from     0.12321     to     0.12345     ref=     2.5542    
 checkperc> Increasing con cutoff atoms   114  115 from     0.15563E-02 to     0.16763E-02 ref=     1.0910    
 checkperc> Increasing con cutoff atoms   134  156 from     0.37548E-01 to     0.46963E-01 ref=     2.5022    
 checkperc> Increasing con cutoff atoms   136  160 from     0.33713E-01 to     0.46904E-01 ref=     3.8802    
 checkperc> Increasing con cutoff atoms   156  157 from     0.16140E-02 to     0.26433E-02 ref=     1.2356    
 checkperc> Increasing con cutoff atoms   157  159 from     0.11180E-01 to     0.15242E-01 ref=     3.1416    
 checkperc> Increasing con cutoff atoms   158  160 from     0.92987E-02 to     0.11163E-01 ref=     1.4769    
 checkperc> Increasing con cutoff atoms   158  161 from     0.19642E-01 to     0.27553E-01 ref=     2.0917    
 checkperc> Increasing con cutoff atoms   158  170 from     0.66329E-01 to     0.95334E-01 ref=     2.4817    
 checkperc> Increasing con cutoff atoms   160  163 from     0.98671E-02 to     0.13571E-01 ref=     2.1599    
 checkperc> Increasing con cutoff atoms   160  167 from     0.75822E-01 to     0.87586E-01 ref=     2.8221    
 checkperc> Increasing con cutoff atoms   160  171 from     0.22221E-01 to     0.24366E-01 ref=     2.4055    
 checkperc> Increasing con cutoff atoms   161  162 from     0.24601E-01 to     0.31754E-01 ref=     2.1275    
 checkperc> Increasing con cutoff atoms   161  170 from     0.20290E-01 to     0.51596E-01 ref=     2.1227    
 checkperc> Increasing con cutoff atoms   168  169 from     0.21949E-02 to     0.28637E-02 ref=    0.97497    
 checkperc> Increasing con cutoff atoms   170  173 from     0.13216E-01 to     0.17981E-01 ref=     2.0131    
 checkperc> Increasing con cutoff atoms   171  173 from     0.82345E-02 to     0.16122E-01 ref=     3.1361    
 checkperc> Increasing con cutoff atoms   174  195 from     0.13287E-01 to     0.15147E-01 ref=     2.4202    
 checkperc> Increasing con cutoff atoms   175  176 from     0.19575E-01 to     0.22812E-01 ref=     2.1377    
 checkperc> Increasing con cutoff atoms   189  190 from     0.10859E-02 to     0.11301E-02 ref=     1.0814    
 checkperc> Increasing con cutoff atoms   200  203 from     0.39628E-02 to     0.39991E-02 ref=     1.5397    
 initialise> Interpolation metric value for minima 1 and 2 is      291.2354757    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.15440E+06
 decide> The unconnected minima in the chain and their distances are:
     2       53.36     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=   120
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1270 fraction=    0.990000 images=     7 time=       1.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1295 steps, energy/image=    -267.1805252     RMS=2.262895384     images=   8
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   65.13     Attempts, images and iterations=     0    19   665
 lbfgs> Final DNEB force constant     0.9705470377E-01
 Double-ended search iterations= 665 RMS= 0.0438 Dev= 2.27% S= 70.32 time= 97.55
 Following    2 images are candidates for TS:    9   16  
 Converged to TS (number of iterations):         66
 Converged to TS (number of iterations):         45
 DNEB run yielded 2 true transition state(s) time=  75.17

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1295 steps. Energy=    -446.3962125       time=      15.06
 Minus side of path:                    1400 steps. Energy=    -449.5697798       time=      16.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.3962125 0.47904         -445.9171710  3.6526         -449.5697798  36.444  34.479   7.710  28.273
        *NEW* (Placed in 3)                                     Known (#1)
 checkperc> Increasing con cutoff atoms   149  154 from     0.95728E-02 to     0.96269E-02 ref=     3.4102    
 checkperc> Increasing con cutoff atoms   160  172 from     0.25930E-01 to     0.29114E-01 ref=     2.4555    
 checkperc> Increasing con cutoff atoms   160  173 from     0.54878E-01 to     0.68933E-01 ref=     2.5553    
 checkperc> Increasing con cutoff atoms   160  174 from     0.27310E-01 to     0.35826E-01 ref=     3.8522    
 checkperc> Increasing con cutoff atoms   161  166 from     0.74074E-01 to     0.89797E-01 ref=     3.6813    
 checkperc> Increasing con cutoff atoms   162  163 from     0.82638E-03 to     0.10431E-02 ref=     1.0926    
 checkperc> Increasing con cutoff atoms   162  170 from     0.37221E-01 to     0.46214E-01 ref=     2.5376    
 checkperc> Increasing con cutoff atoms   164  167 from     0.10122E-02 to     0.10621E-02 ref=     1.0894    
 checkperc> Increasing con cutoff atoms   172  174 from     0.76110E-02 to     0.80763E-02 ref=     1.4704    
 checkperc> Increasing con cutoff atoms   172  175 from     0.19638E-01 to     0.23406E-01 ref=     2.0840    
 checkperc> Increasing con cutoff atoms   172  194 from     0.44311E-01 to     0.63922E-01 ref=     2.5031    
 checkperc> Increasing con cutoff atoms   174  176 from     0.59483E-02 to     0.71816E-02 ref=     1.5376    
 checkperc> Increasing con cutoff atoms   175  194 from     0.24970E-01 to     0.28770E-01 ref=     2.1308    
 checkperc> Increasing con cutoff atoms   198  200 from     0.37218E-02 to     0.42431E-02 ref=     1.5442    
 checkperc> Increasing con cutoff atoms   203  206 from     0.40954E-02 to     0.51188E-02 ref=     1.5367    
 checkperc> Increasing con cutoff atoms   206  209 from     0.40124E-02 to     0.65490E-02 ref=     1.5369    
 checkperc> Increasing con cutoff atoms   206  212 from     0.24589E-01 to     0.36029E-01 ref=     2.5155    
 checkperc> Increasing con cutoff atoms   206  213 from     0.81014E-01 to     0.83686E-01 ref=     2.7739    
 checkperc> Increasing con cutoff atoms   206  214 from     0.17072E-01 to     0.25086E-01 ref=     3.3977    
 checkperc> Increasing con cutoff atoms   209  212 from     0.30877E-02 to     0.33974E-02 ref=     1.4892    
 checkperc> Increasing con cutoff atoms   210  211 from     0.51459E-02 to     0.70084E-02 ref=     1.7651    
 checkperc> Increasing con cutoff atoms   213  214 from     0.68872E-02 to     0.78508E-02 ref=     1.6336    
 checkperc> Increasing con cutoff atoms   213  215 from     0.13509E-01 to     0.15195E-01 ref=     1.6426    
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1419 steps. Energy=    -448.2835325       time=      16.44
 Minus side of path:                    1349 steps. Energy=    -446.3962125       time=      15.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.2835325  3.1981         -445.0854122  1.3108         -446.3962125  48.573  46.059   3.062  71.188
        *NEW* (Placed in 4)                                     Known (#3)
 checkperc> Increasing con cutoff atoms    94   96 from     0.12345     to     0.12467     ref=     2.5542    
 checkperc> Increasing con cutoff atoms   143  145 from     0.14505E-01 to     0.14722E-01 ref=     2.5585    
 checkperc> Increasing con cutoff atoms   149  154 from     0.96269E-02 to     0.99186E-02 ref=     3.4102    
 checkperc> Increasing con cutoff atoms   151  153 from     0.11964E-02 to     0.12233E-02 ref=     1.4079    
 checkperc> Increasing con cutoff atoms   160  172 from     0.29114E-01 to     0.31296E-01 ref=     2.4555    
 checkperc> Increasing con cutoff atoms   160  173 from     0.68933E-01 to     0.74256E-01 ref=     2.5553    
 checkperc> Increasing con cutoff atoms   162  170 from     0.46214E-01 to     0.46881E-01 ref=     2.5376    
 checkperc> Increasing con cutoff atoms   171  174 from     0.60535E-01 to     0.60762E-01 ref=     2.8681    
 checkperc> Increasing con cutoff atoms   172  174 from     0.80763E-02 to     0.83744E-02 ref=     1.4704    
 checkperc> Increasing con cutoff atoms   174  198 from     0.21079E-01 to     0.21169E-01 ref=     3.8832    
 checkperc> Increasing con cutoff atoms   175  194 from     0.28770E-01 to     0.29049E-01 ref=     2.1308    
 checkperc> Increasing con cutoff atoms   198  200 from     0.42431E-02 to     0.59769E-02 ref=     1.5442    
 checkperc> Increasing con cutoff atoms   203  206 from     0.51188E-02 to     0.59897E-02 ref=     1.5367    
 checkperc> Increasing con cutoff atoms   206  207 from     0.29134E-02 to     0.41466E-02 ref=     1.0889    
 checkperc> Increasing con cutoff atoms   206  209 from     0.65490E-02 to     0.68543E-02 ref=     1.5369    
 checkperc> Increasing con cutoff atoms   206  212 from     0.36029E-01 to     0.38030E-01 ref=     2.5155    
 checkperc> Increasing con cutoff atoms   206  213 from     0.83686E-01 to     0.85422E-01 ref=     2.7739    
 checkperc> Increasing con cutoff atoms   206  214 from     0.25086E-01 to     0.26564E-01 ref=     3.3977    
 checkperc> Increasing con cutoff atoms   207  209 from     0.22748E-01 to     0.24194E-01 ref=     2.1538    
 checkperc> Increasing con cutoff atoms   210  211 from     0.70084E-02 to     0.75971E-02 ref=     1.7651    
 checkperc> Increasing con cutoff atoms   213  214 from     0.78508E-02 to     0.81729E-02 ref=     1.6336    
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     17162.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.77     4 
 

 tryconnect> Interpolation for minima 2_F and 4_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   108
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    113 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    138 steps, energy/image=    -358.7019276     RMS=18.07816841     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   30.82     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0215 Dev= 1.45% S= 27.31 time= 21.51
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 118.07
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     26578.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.81     3 
 

 tryconnect> Interpolation for minima 2_F and 3_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   140
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     90 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    115 steps, energy/image=    -429.4299942     RMS=3.523190748     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   39.92     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 385 RMS= 1.4676 Dev= 1.10% S= 31.49 time= 32.06
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 139.24
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     34323.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.77     4 
 

 tryconnect> Interpolation for minima 2_F and 4_S 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=   108
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    123 fraction=    0.990000 images=    15 time=       0.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    148 steps, energy/image=    -353.4873687     RMS=11.81522912     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   42.84     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.1921616749    
 Double-ended search iterations= 805 RMS= 0.0188 Dev= 3.80% S= 28.84 time= 139.62
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=  47.32

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1254 steps. Energy=    -446.3618001       time=      12.95
 Minus side of path:                    1413 steps. Energy=    -448.2835325       time=      15.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.3618001 0.25348E-01     -446.3364526  1.9471         -448.2835325  26.947  25.987   3.265  66.767
        *NEW* (Placed in 5)                                     Known (#4)
 checkperc> Increasing con cutoff atoms    93   98 from     0.31367E-01 to     0.31421E-01 ref=     2.5734    
 checkperc> Increasing con cutoff atoms    95  101 from     0.97760E-02 to     0.98001E-02 ref=     3.3729    
 checkperc> Increasing con cutoff atoms    98  100 from     0.27617E-02 to     0.27679E-02 ref=     1.3204    
 checkperc> Increasing con cutoff atoms   107  111 from     0.19823E-01 to     0.19826E-01 ref=     2.4009    
 checkperc> Increasing con cutoff atoms   108  110 from     0.13782E-01 to     0.13791E-01 ref=     2.1303    
 checkperc> Increasing con cutoff atoms   136  159 from     0.68722E-01 to     0.74077E-01 ref=     2.5628    
 checkperc> Increasing con cutoff atoms   156  158 from     0.50283E-02 to     0.51743E-02 ref=     1.3427    
 checkperc> Increasing con cutoff atoms   156  159 from     0.20221E-01 to     0.21762E-01 ref=     2.0099    
 checkperc> Increasing con cutoff atoms   156  160 from     0.41862E-01 to     0.44396E-01 ref=     2.5300    
 checkperc> Increasing con cutoff atoms   157  158 from     0.16078E-01 to     0.18636E-01 ref=     2.2637    
 checkperc> Increasing con cutoff atoms   157  160 from     0.91520E-01 to     0.10134     ref=     2.9084    
 checkperc> Increasing con cutoff atoms   158  162 from     0.45238E-01 to     0.48241E-01 ref=     2.5041    
 checkperc> Increasing con cutoff atoms   160  168 from     0.44917E-01 to     0.55086E-01 ref=     2.4207    
 checkperc> Increasing con cutoff atoms   170  174 from     0.29723E-01 to     0.30129E-01 ref=     2.4987    
 checkperc> Increasing con cutoff atoms   174  178 from     0.21379E-01 to     0.21834E-01 ref=     2.1459    
 checkperc> Increasing con cutoff atoms   174  198 from     0.21169E-01 to     0.24312E-01 ref=     3.8832    
 checkperc> Increasing con cutoff atoms   196  200 from     0.30611E-01 to     0.33288E-01 ref=     2.4860    
 checkperc> Increasing con cutoff atoms   198  203 from     0.44535E-01 to     0.47613E-01 ref=     2.5984    
 checkperc> Increasing con cutoff atoms   198  218 from     0.10093E-01 to     0.10604E-01 ref=     2.4177    
 checkperc> Increasing con cutoff atoms   207  208 from     0.12833E-01 to     0.13441E-01 ref=     1.7675    
 checkperc> Increasing con cutoff atoms   209  213 from     0.13093E-01 to     0.13217E-01 ref=     2.0909    
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     8.1086    
 decide> The unconnected minima in the chain and their distances are:
     2        2.01     5 
 

 tryconnect> Interpolation for minima 2_F and 5_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   217
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     22 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     47 steps, energy/image=    -442.2176704     RMS=.8004745361     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   10.86     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 105 RMS= 0.3750 Dev= 1.65% S= 2.28 time= 2.39
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=  20.36

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1275 steps. Energy=    -446.3618001       time=      13.27
 Minus side of path:                    1272 steps. Energy=    -447.0797336       time=      13.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.3618001 0.86492         -445.4968773  1.5829         -447.0797336   3.577   2.007 104.146   2.093
        Known (#5)                                              Known (#2)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -449.5697798  3.6526        -445.9171710 0.47904        -446.3962125  36.444  34.479   7.710  28.273
   2     -446.3962125  1.3108        -445.0854122  3.1981        -448.2835325  48.573  46.059   3.062  71.188
   3     -448.2835325  1.9471        -446.3364526 0.25348E-01    -446.3618001  26.947  25.987   3.265  66.767
   4     -446.3618001 0.86492        -445.4968773  1.5829        -447.0797336   3.577   2.007 104.146   2.093

 Number of TS in the path       =      4
 Number of cycles               =      5

 Elapsed time=                               822.05
 OPTIM> # of energy calls=                         10 time=           0.08 %=  0.0
 OPTIM> # of energy+gradient calls=             59544 time=         447.43 %= 54.4
 OPTIM> # of energy+gradient+Hessian calls=       713 time=         196.65 %= 23.9
