
 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 17:41:55
  [-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:         0.05000       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=    -448.4008918     RMS force=    0.8469745680E-06
 OPTIM> Final energy  =    -460.8048640     RMS force=    0.8370556211E-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      212.9523219    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.86286E+06
 decide> The unconnected minima in the chain and their distances are:
     2       94.99     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=     0
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   4583 fraction=    0.990000 images=    10 time=       5.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   4608 steps, energy/image=     1578.682465     RMS=26.63092160     images=  11
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   101.5     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.2839103126    
 Double-ended search iterations= 805 RMS= 0.1949 Dev= 4.35% S= 118.45 time= 140.72
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=  43.76

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1409 steps. Energy=    -448.4008918       time=      17.81
 Minus side of path:                    1772 steps. Energy=    -452.3180049       time=      26.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.4008918  3.3739         -445.0269663  7.2910         -452.3180049  67.775  56.525   1.528 142.708
        Known (#1)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms    78   85 from     0.98781E-01 to     0.10316     ref=     2.8453    
 checkperc> Increasing con cutoff atoms    81   84 from     0.83416E-02 to     0.12067E-01 ref=     3.0486    
 checkperc> Increasing con cutoff atoms    81   85 from     0.51578E-01 to     0.56974E-01 ref=     2.4610    
 checkperc> Increasing con cutoff atoms    82   85 from     0.12967E-01 to     0.13330E-01 ref=     3.0397    
 checkperc> Increasing con cutoff atoms    83   87 from     0.94950E-02 to     0.10435E-01 ref=     2.4079    
 checkperc> Increasing con cutoff atoms   108  109 from     0.70292E-02 to     0.78125E-02 ref=     1.7732    
 checkperc> Increasing con cutoff atoms   110  113 from     0.13480E-01 to     0.14084E-01 ref=     2.0157    
 checkperc> Increasing con cutoff atoms   111  114 from     0.43294E-01 to     0.45440E-01 ref=     2.8587    
 checkperc> Increasing con cutoff atoms   136  137 from     0.14608E-02 to     0.21853E-02 ref=     1.0913    
 checkperc> Increasing con cutoff atoms   136  156 from     0.52730E-02 to     0.77292E-02 ref=     1.5448    
 checkperc> Increasing con cutoff atoms   136  160 from     0.33340E-01 to     0.34157E-01 ref=     3.8890    
 checkperc> Increasing con cutoff atoms   141  143 from     0.62735E-02 to     0.75861E-02 ref=     2.1666    
 checkperc> Increasing con cutoff atoms   143  153 from     0.10006E-01 to     0.10402E-01 ref=     4.6833    
 checkperc> Increasing con cutoff atoms   147  148 from     0.17060E-02 to     0.17174E-02 ref=     1.0800    
 checkperc> Increasing con cutoff atoms   158  159 from     0.53164E-02 to     0.60170E-02 ref=     1.0134    
 checkperc> Increasing con cutoff atoms   160  161 from     0.84293E-03 to     0.90405E-03 ref=     1.0905    
 checkperc> Increasing con cutoff atoms   160  168 from     0.33882E-01 to     0.39982E-01 ref=     2.4264    
 checkperc> Increasing con cutoff atoms   206  208 from     0.10005E-02 to     0.15516E-02 ref=     1.0909    
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.28246E+06
 decide> The unconnected minima in the chain and their distances are:
     2       65.53     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=    15
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1037 fraction=    0.990000 images=     7 time=       2.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1062 steps, energy/image=    -407.5921490     RMS=.9317032063     images=   8
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   69.60     Attempts, images and iterations=     0    20   700
 lbfgs> Final DNEB force constant     0.2017697586    
 Double-ended search iterations= 700 RMS= 0.1904 Dev= 5.06% S= 78.98 time= 104.72
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):        120
 DNEB run yielded 1 true transition state(s) time=  67.98

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1541 steps. Energy=    -450.1342161       time=      18.04
 Minus side of path:                    1599 steps. Energy=    -452.9138167       time=      19.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1342161 0.99312         -449.1410911  3.7727         -452.9138167  70.978  66.637   2.620  83.194
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    54   64 from     0.66980E-01 to     0.73637E-01 ref=     4.6606    
 checkperc> Increasing con cutoff atoms    54   66 from     0.79103E-01 to     0.89018E-01 ref=     6.7435    
 checkperc> Increasing con cutoff atoms    56   58 from     0.95776E-03 to     0.13429E-02 ref=     1.0905    
 checkperc> Increasing con cutoff atoms    57   58 from     0.28875E-02 to     0.32191E-02 ref=     1.7548    
 checkperc> Increasing con cutoff atoms    57   65 from     0.41553E-01 to     0.45748E-01 ref=     5.7596    
 checkperc> Increasing con cutoff atoms    57   67 from     0.82048E-01 to     0.88720E-01 ref=     6.2890    
 checkperc> Increasing con cutoff atoms    57   68 from     0.86185E-01 to     0.92136E-01 ref=     7.3675    
 checkperc> Increasing con cutoff atoms    57   69 from     0.11477     to     0.11910     ref=     5.6790    
 checkperc> Increasing con cutoff atoms    57   70 from     0.13603     to     0.13619     ref=     6.4347    
 checkperc> Increasing con cutoff atoms    57   71 from     0.11569     to     0.11977     ref=     4.3134    
 checkperc> Increasing con cutoff atoms    57   73 from     0.59435E-01 to     0.66097E-01 ref=     3.4566    
 checkperc> Increasing con cutoff atoms    64   68 from     0.71567E-03 to     0.17967E-02 ref=     3.4067    
 checkperc> Increasing con cutoff atoms    65   68 from     0.68414E-03 to     0.21677E-02 ref=     2.1619    
 checkperc> Increasing con cutoff atoms    66   68 from     0.14079E-02 to     0.26665E-02 ref=     2.4980    
 checkperc> Increasing con cutoff atoms    67   68 from     0.15304E-03 to     0.55807E-03 ref=     1.0827    
 checkperc> Increasing con cutoff atoms    67   69 from     0.62852E-03 to     0.71929E-03 ref=     1.4061    
 checkperc> Increasing con cutoff atoms    68   69 from     0.27051E-03 to     0.15043E-02 ref=     2.1624    
 checkperc> Increasing con cutoff atoms    68   70 from     0.10493E-02 to     0.38145E-02 ref=     2.4853    
 checkperc> Increasing con cutoff atoms    68   71 from     0.75986E-03 to     0.92491E-03 ref=     3.4239    
 checkperc> Increasing con cutoff atoms    69   70 from     0.32514E-03 to     0.93222E-03 ref=     1.0822    
 checkperc> Increasing con cutoff atoms    69   71 from     0.22069E-03 to     0.22363E-03 ref=     1.4087    
 checkperc> Increasing con cutoff atoms    70   71 from     0.96212E-03 to     0.24096E-02 ref=     2.1605    
 checkperc> Increasing con cutoff atoms    70   73 from     0.26487E-02 to     0.30360E-02 ref=     3.4340    
 checkperc> Increasing con cutoff atoms    76   79 from     0.12958E-01 to     0.14368E-01 ref=     2.0936    
 checkperc> Increasing con cutoff atoms    77   79 from     0.89170E-01 to     0.89912E-01 ref=     2.9056    
 checkperc> Increasing con cutoff atoms    78   89 from     0.51381E-02 to     0.64975E-02 ref=     1.5418    
 checkperc> Increasing con cutoff atoms    78   91 from     0.18705E-01 to     0.39698E-01 ref=     2.4519    
 checkperc> Increasing con cutoff atoms    78   92 from     0.47718E-01 to     0.59104E-01 ref=     2.5554    
 checkperc> Increasing con cutoff atoms    78   93 from     0.18913E-01 to     0.35635E-01 ref=     3.8538    
 checkperc> Increasing con cutoff atoms    79   90 from     0.14857     to     0.31605     ref=     3.1287    
 checkperc> Increasing con cutoff atoms    80   81 from     0.27178E-02 to     0.27234E-02 ref=     1.0884    
 checkperc> Increasing con cutoff atoms    80   89 from     0.36699E-01 to     0.60885E-01 ref=     2.5348    
 checkperc> Increasing con cutoff atoms    82   89 from     0.99952E-01 to     0.11428     ref=     2.6834    
 checkperc> Increasing con cutoff atoms    89   91 from     0.20146E-02 to     0.23618E-02 ref=     1.3380    
 checkperc> Increasing con cutoff atoms    92   94 from     0.88094E-01 to     0.98049E-01 ref=     2.8610    
 checkperc> Increasing con cutoff atoms    93   94 from     0.13251E-02 to     0.16605E-02 ref=     1.0904    
 checkperc> Increasing con cutoff atoms   104  107 from     0.37872E-01 to     0.39883E-01 ref=     2.8361    
 checkperc> Increasing con cutoff atoms   141  143 from     0.75861E-02 to     0.83050E-02 ref=     2.1666    
 checkperc> Increasing con cutoff atoms   143  144 from     0.72928E-02 to     0.75007E-02 ref=     2.1882    
 checkperc> Increasing con cutoff atoms    83   86 from     0.32531E-02 to     0.32571E-02 ref=     1.5346    
 checkperc> Increasing con cutoff atoms   108  109 from     0.78125E-02 to     0.78175E-02 ref=     1.7732    
 checkperc> Increasing con cutoff atoms   110  113 from     0.14084E-01 to     0.14136E-01 ref=     2.0157    
 checkperc> Increasing con cutoff atoms   111  114 from     0.45440E-01 to     0.45785E-01 ref=     2.8587    
 checkperc> Increasing con cutoff atoms   136  160 from     0.34157E-01 to     0.34189E-01 ref=     3.8890    
 checkperc> Increasing con cutoff atoms   143  153 from     0.10402E-01 to     0.10474E-01 ref=     4.6833    
 checkperc> Increasing con cutoff atoms   158  159 from     0.60170E-02 to     0.60273E-02 ref=     1.0134    
 checkperc> Increasing con cutoff atoms   160  168 from     0.39982E-01 to     0.40240E-01 ref=     2.4264    
 checkperc> Increasing con cutoff atoms   206  208 from     0.15516E-02 to     0.15592E-02 ref=     1.0909    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.29660E+06
 decide> The unconnected minima in the chain and their distances are:
     2       60.06     4     5       42.90     3 
 

 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=     9
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1171 fraction=    0.990000 images=     6 time=       1.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1196 steps, energy/image=    -423.0706106     RMS=1.197265452     images=   7
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   62.28     Attempts, images and iterations=     0    18   630
 lbfgs> Final DNEB force constant     0.1238691290    
 Double-ended search iterations= 630 RMS= 0.1964 Dev= 6.73% S= 77.01 time= 85.10
 Following    2 images are candidates for TS:   11   16  
 Converged to TS (number of iterations):         56
 Converged to TS (number of iterations):         56
 DNEB run yielded 2 true transition state(s) time=  75.65

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1684 steps. Energy=    -460.8048640       time=      21.50
 Minus side of path:                    1336 steps. Energy=    -456.2081449       time=      14.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.8048640  7.2654         -453.5395103  2.6686         -456.2081449  54.723  47.771   2.272  95.947
        Known (#2)                                              *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    45   47 from     0.21364E-02 to     0.22147E-02 ref=     1.7770    
 checkperc> Increasing con cutoff atoms    54   58 from     0.90080E-02 to     0.12038E-01 ref=     2.1528    
 checkperc> Increasing con cutoff atoms    54   76 from     0.14038E-01 to     0.15435E-01 ref=     2.4607    
 checkperc> Increasing con cutoff atoms    56   58 from     0.13429E-02 to     0.18526E-02 ref=     1.0905    
 checkperc> Increasing con cutoff atoms    57   60 from     0.91802E-01 to     0.95458E-01 ref=     2.7162    
 checkperc> Increasing con cutoff atoms    57   70 from     0.13619     to     0.13982     ref=     6.4347    
 checkperc> Increasing con cutoff atoms    57   71 from     0.11977     to     0.12074     ref=     4.3134    
 checkperc> Increasing con cutoff atoms    57   72 from     0.14775     to     0.15020     ref=     4.1724    
 checkperc> Increasing con cutoff atoms    60   67 from     0.15537E-02 to     0.41784E-02 ref=     4.6481    
 checkperc> Increasing con cutoff atoms    60   68 from     0.22452E-02 to     0.53511E-02 ref=     5.6724    
 checkperc> Increasing con cutoff atoms    60   69 from     0.15675E-02 to     0.20466E-02 ref=     4.6356    
 checkperc> Increasing con cutoff atoms    61   67 from     0.21904E-02 to     0.37573E-02 ref=     5.7144    
 checkperc> Increasing con cutoff atoms    61   68 from     0.34380E-02 to     0.49868E-02 ref=     6.7235    
 checkperc> Increasing con cutoff atoms    64   65 from     0.39347E-03 to     0.78207E-03 ref=     1.4036    
 checkperc> Increasing con cutoff atoms    64   67 from     0.92911E-03 to     0.24359E-02 ref=     2.4223    
 checkperc> Increasing con cutoff atoms    64   68 from     0.17967E-02 to     0.38280E-02 ref=     3.4067    
 checkperc> Increasing con cutoff atoms    65   68 from     0.21677E-02 to     0.27382E-02 ref=     2.1619    
 checkperc> Increasing con cutoff atoms    67   68 from     0.55807E-03 to     0.86725E-03 ref=     1.0827    
 checkperc> Increasing con cutoff atoms    67   71 from     0.81213E-03 to     0.81911E-03 ref=     2.4443    
 checkperc> Increasing con cutoff atoms    68   71 from     0.92491E-03 to     0.15604E-02 ref=     3.4239    
 checkperc> Increasing con cutoff atoms    68   73 from     0.53969E-02 to     0.54787E-02 ref=     3.9404    
 checkperc> Increasing con cutoff atoms    69   71 from     0.22363E-03 to     0.85007E-03 ref=     1.4087    
 checkperc> Increasing con cutoff atoms    74   76 from     0.22234E-02 to     0.24068E-02 ref=     1.3386    
 checkperc> Increasing con cutoff atoms    76   89 from     0.23693E-01 to     0.23902E-01 ref=     2.4862    
 checkperc> Increasing con cutoff atoms   133  134 from     0.11332E-01 to     0.11550E-01 ref=     2.2510    
 checkperc> Increasing con cutoff atoms   137  156 from     0.25466E-01 to     0.28898E-01 ref=     2.1305    
 checkperc> Increasing con cutoff atoms   138  156 from     0.62511E-01 to     0.62922E-01 ref=     2.5680    
 checkperc> Increasing con cutoff atoms   149  150 from     0.14345E-02 to     0.14751E-02 ref=     1.0819    
 checkperc> Increasing con cutoff atoms   151  152 from     0.11600E-02 to     0.12517E-02 ref=     1.0816    
 Unconnected minimum 6 found its way to F set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1336 steps. Energy=    -450.1342161       time=      15.32
 Minus side of path:                    1394 steps. Energy=    -456.5472085       time=      17.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1342161 0.34150         -449.7927113  6.7545         -456.5472085  32.445  24.302   5.079  42.919
        Known (#4)                                              *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    45   46 from     0.18713E-02 to     0.20058E-02 ref=     1.7775    
 checkperc> Increasing con cutoff atoms    45   47 from     0.22147E-02 to     0.22885E-02 ref=     1.7770    
 checkperc> Increasing con cutoff atoms    52   55 from     0.15887E-01 to     0.16309E-01 ref=     2.0875    
 checkperc> Increasing con cutoff atoms    52   58 from     0.14756E-01 to     0.15938E-01 ref=     3.3818    
 checkperc> Increasing con cutoff atoms    54   58 from     0.12038E-01 to     0.13143E-01 ref=     2.1528    
 checkperc> Increasing con cutoff atoms    56   58 from     0.18526E-02 to     0.21286E-02 ref=     1.0905    
 checkperc> Increasing con cutoff atoms    56   62 from     0.37934E-02 to     0.41396E-02 ref=     3.6890    
 checkperc> Increasing con cutoff atoms    56   74 from     0.24877E-01 to     0.25648E-01 ref=     2.5460    
 checkperc> Increasing con cutoff atoms    57   60 from     0.95458E-01 to     0.10397     ref=     2.7162    
 checkperc> Increasing con cutoff atoms    57   69 from     0.11910     to     0.12226     ref=     5.6790    
 checkperc> Increasing con cutoff atoms    57   70 from     0.13982     to     0.14564     ref=     6.4347    
 checkperc> Increasing con cutoff atoms    57   71 from     0.12074     to     0.12606     ref=     4.3134    
 checkperc> Increasing con cutoff atoms    57   72 from     0.15020     to     0.15963     ref=     4.1724    
 checkperc> Increasing con cutoff atoms    59   64 from     0.28564E-02 to     0.28792E-02 ref=     2.3485    
 checkperc> Increasing con cutoff atoms    59   66 from     0.25824E-02 to     0.42322E-02 ref=     4.5046    
 checkperc> Increasing con cutoff atoms    60   67 from     0.41784E-02 to     0.43557E-02 ref=     4.6481    
 checkperc> Increasing con cutoff atoms    60   68 from     0.53511E-02 to     0.66155E-02 ref=     5.6724    
 checkperc> Increasing con cutoff atoms    61   67 from     0.37573E-02 to     0.42966E-02 ref=     5.7144    
 checkperc> Increasing con cutoff atoms    61   68 from     0.49868E-02 to     0.68975E-02 ref=     6.7235    
 checkperc> Increasing con cutoff atoms    62   63 from     0.10452E-02 to     0.10608E-02 ref=     1.0152    
 checkperc> Increasing con cutoff atoms    62   68 from     0.44058E-02 to     0.64906E-02 ref=     4.6872    
 checkperc> Increasing con cutoff atoms    63   68 from     0.76910E-02 to     0.80645E-02 ref=     5.0748    
 checkperc> Increasing con cutoff atoms    63   71 from     0.19795E-02 to     0.22026E-02 ref=     4.4745    
 checkperc> Increasing con cutoff atoms    64   65 from     0.78207E-03 to     0.11871E-02 ref=     1.4036    
 checkperc> Increasing con cutoff atoms    64   66 from     0.78924E-03 to     0.18414E-02 ref=     2.1603    
 checkperc> Increasing con cutoff atoms    64   67 from     0.24359E-02 to     0.26684E-02 ref=     2.4223    
 checkperc> Increasing con cutoff atoms    64   68 from     0.38280E-02 to     0.50308E-02 ref=     3.4067    
 checkperc> Increasing con cutoff atoms    65   67 from     0.91628E-03 to     0.12171E-02 ref=     1.4047    
 checkperc> Increasing con cutoff atoms    65   68 from     0.27382E-02 to     0.48360E-02 ref=     2.1619    
 checkperc> Increasing con cutoff atoms    66   68 from     0.26665E-02 to     0.51782E-02 ref=     2.4980    
 checkperc> Increasing con cutoff atoms    67   70 from     0.96503E-03 to     0.10607E-02 ref=     2.1582    
 checkperc> Increasing con cutoff atoms    68   69 from     0.15043E-02 to     0.26030E-02 ref=     2.1624    
 checkperc> Increasing con cutoff atoms    68   70 from     0.38145E-02 to     0.53384E-02 ref=     2.4853    
 checkperc> Increasing con cutoff atoms   143  152 from     0.64814E-02 to     0.65237E-02 ref=     6.7266    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_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=    53
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    309 fraction=    0.990000 images=     4 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    334 steps, energy/image=    -301.8209729     RMS=11.04152538     images=   5
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   46.51     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0142 Dev= 0.61% S= 45.33 time= 44.75
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=  23.04

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1273 steps. Energy=    -452.3180049       time=      13.54
 Minus side of path:                    1418 steps. Energy=    -452.9138167       time=      15.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.3180049 0.53543         -451.7825765  1.1312         -452.9138167  45.258  43.057   3.686  59.146
        Known (#3)                                              Known (#5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2343.0    
 decide> The unconnected minima in the chain and their distances are:
     6       13.27     7 
 

 tryconnect> Interpolation for minima 6_F and 7_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=   190
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     29 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     54 steps, energy/image=    -450.2240529     RMS=2.040608518     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      6     7 dist=   20.97     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 210 RMS= 0.0167 Dev= 0.68% S= 13.30 time= 9.40
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=  21.10

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1250 steps. Energy=    -456.5472085       time=      13.48
 Minus side of path:                    1223 steps. Energy=    -456.2081449       time=      13.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.5472085 0.37491         -456.1722979 0.35847E-01     -456.2081449  13.471  13.269   4.435  49.152
        Known (#7)                                              Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -448.4008918  3.3739        -445.0269663  7.2910        -452.3180049  67.775  56.525   1.528 142.708
   5     -452.3180049 0.53543        -451.7825765  1.1312        -452.9138167  45.258  43.057   3.686  59.146
   2     -452.9138167  3.7727        -449.1410911 0.99312        -450.1342161  70.978  66.637   2.620  83.194
   4     -450.1342161 0.34150        -449.7927113  6.7545        -456.5472085  32.445  24.302   5.079  42.919
   6     -456.5472085 0.37491        -456.1722979 0.35847E-01    -456.2081449  13.471  13.269   4.435  49.152
   3     -456.2081449  2.6686        -453.5395103  7.2654        -460.8048640  54.723  47.771   2.272  95.947

 Number of TS in the path       =      6
 Number of cycles               =      4

 Elapsed time=                               841.74
 OPTIM> # of energy calls=                         10 time=           0.08 %=  0.0
 OPTIM> # of energy+gradient calls=             77362 time=         574.04 %= 68.2
 OPTIM> # of energy+gradient+Hessian calls=       328 time=          95.42 %= 11.3
