
 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 22:12:03
  [-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=    -454.2119502     RMS force=    0.9645968842E-06
 OPTIM> Final energy  =    -451.6527267     RMS force=    0.9232555382E-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     5    6 from     0.56363E-03 to     0.65740E-03 ref=     1.0904    
 checkperc> Increasing con cutoff atoms     6    7 from     0.69386E-02 to     0.71720E-02 ref=     2.1294    
 checkperc> Increasing con cutoff atoms    14   19 from     0.92261E-01 to     0.93545E-01 ref=     2.6569    
 checkperc> Increasing con cutoff atoms    16   18 from     0.42975E-02 to     0.46039E-02 ref=     1.5409    
 checkperc> Increasing con cutoff atoms    91   95 from     0.27361E-01 to     0.29544E-01 ref=     2.4426    
 checkperc> Increasing con cutoff atoms    93   96 from     0.11841E-01 to     0.15424E-01 ref=     2.1627    
 checkperc> Increasing con cutoff atoms    95   96 from     0.10337E-02 to     0.13276E-02 ref=     1.0904    
 checkperc> Increasing con cutoff atoms   107  108 from     0.84621E-03 to     0.87791E-03 ref=     1.0903    
 checkperc> Increasing con cutoff atoms   152  153 from     0.50399E-02 to     0.51986E-02 ref=     2.1570    
 checkperc> Increasing con cutoff atoms   164  165 from     0.67999E-03 to     0.68396E-03 ref=     1.0901    
 checkperc> Increasing con cutoff atoms   179  185 from     0.59724E-02 to     0.61528E-02 ref=     3.6936    
 checkperc> Increasing con cutoff atoms   184  185 from     0.68331E-03 to     0.72004E-03 ref=     1.4036    
 initialise> Interpolation metric value for minima 1 and 2 is      178.6501326    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.16651E+07
 decide> The unconnected minima in the chain and their distances are:
     2      118.35     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   2990 fraction=    0.990000 images=    13 time=       5.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   3015 steps, energy/image=     12.71983420     RMS=3.989810558     images=  14
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   125.3     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.8803147734E-01
 Double-ended search iterations= 805 RMS= 0.0793 Dev= 4.65% S= 141.40 time= 140.27
 Following    3 images are candidates for TS:    6   12   15  
 Converged to TS (number of iterations):        165
 Converged to TS (number of iterations):        165
 Converged to TS (number of iterations):         83
 DNEB run yielded 3 true transition state(s) time= 235.17
 isnewts> transition state is the same as number        2 energy=     -450.8467176369
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1219 steps. Energy=    -455.7531739       time=      13.27
 Minus side of path:                    1228 steps. Energy=    -456.0171251       time=      13.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.7531739 0.17641         -455.5767612 0.44036         -456.0171251  12.135  11.698   4.629  47.095
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms     1    7 from     0.80095E-02 to     0.81337E-02 ref=     2.4993    
 checkperc> Increasing con cutoff atoms     2    7 from     0.19393E-01 to     0.20231E-01 ref=     2.7540    
 checkperc> Increasing con cutoff atoms     3    6 from     0.19686E-01 to     0.19908E-01 ref=     2.3742    
 checkperc> Increasing con cutoff atoms     3    7 from     0.72729E-02 to     0.74098E-02 ref=     3.3770    
 checkperc> Increasing con cutoff atoms     3   12 from     0.26794E-01 to     0.28380E-01 ref=     2.7162    
 checkperc> Increasing con cutoff atoms     4    6 from     0.14867E-01 to     0.15489E-01 ref=     2.4010    
 checkperc> Increasing con cutoff atoms    14   19 from     0.93545E-01 to     0.94263E-01 ref=     2.6569    
 checkperc> Increasing con cutoff atoms    18   19 from     0.14814E-02 to     0.15386E-02 ref=     1.0907    
 checkperc> Increasing con cutoff atoms    54   75 from     0.10156E-01 to     0.14092E-01 ref=     2.4176    
 checkperc> Increasing con cutoff atoms    78   79 from     0.10006E-02 to     0.10644E-02 ref=     1.0907    
 checkperc> Increasing con cutoff atoms    91   93 from     0.42498E-02 to     0.62136E-02 ref=     1.4706    
 checkperc> Increasing con cutoff atoms    92   93 from     0.97324E-02 to     0.14170E-01 ref=     2.1299    
 checkperc> Increasing con cutoff atoms    93   97 from     0.86438E-02 to     0.11830E-01 ref=     2.1620    
 checkperc> Increasing con cutoff atoms    93  106 from     0.34818E-01 to     0.39299E-01 ref=     2.5640    
 checkperc> Increasing con cutoff atoms    95   97 from     0.14270E-02 to     0.20983E-02 ref=     1.0902    
 checkperc> Increasing con cutoff atoms    98  100 from     0.27617E-02 to     0.28954E-02 ref=     1.3204    
 checkperc> Increasing con cutoff atoms   103  104 from     0.18650E-02 to     0.22055E-02 ref=     1.2349    
 checkperc> Increasing con cutoff atoms   104  105 from     0.93780E-02 to     0.13932E-01 ref=     2.2523    
 checkperc> Increasing con cutoff atoms   104  106 from     0.89724E-02 to     0.10147E-01 ref=     3.1361    
 checkperc> Increasing con cutoff atoms   138  139 from     0.23629E-02 to     0.32702E-02 ref=     1.0896    
 checkperc> Increasing con cutoff atoms   145  154 from     0.11520E-01 to     0.13927E-01 ref=     5.3613    
 checkperc> Increasing con cutoff atoms   149  152 from     0.44230E-02 to     0.46850E-02 ref=     2.1595    
 checkperc> Increasing con cutoff atoms   152  153 from     0.51986E-02 to     0.65214E-02 ref=     2.1570    
 checkperc> Increasing con cutoff atoms   185  186 from     0.62679E-03 to     0.12484E-02 ref=     1.0807    
 checkperc> Increasing con cutoff atoms   186  187 from     0.33038E-02 to     0.39551E-02 ref=     2.1664    
 checkperc> Increasing con cutoff atoms     1    7 from     0.81337E-02 to     0.81512E-02 ref=     2.4993    
 checkperc> Increasing con cutoff atoms     3    5 from     0.28901E-02 to     0.28942E-02 ref=     2.0699    
 checkperc> Increasing con cutoff atoms     3    6 from     0.19908E-01 to     0.19950E-01 ref=     2.3742    
 checkperc> Increasing con cutoff atoms     3    7 from     0.74098E-02 to     0.75286E-02 ref=     3.3770    
 checkperc> Increasing con cutoff atoms     5    6 from     0.65740E-03 to     0.66203E-03 ref=     1.0904    
 checkperc> Increasing con cutoff atoms    14   19 from     0.94263E-01 to     0.10109     ref=     2.6569    
 checkperc> Increasing con cutoff atoms    93   97 from     0.11830E-01 to     0.11908E-01 ref=     2.1620    
 checkperc> Increasing con cutoff atoms    95   97 from     0.20983E-02 to     0.21412E-02 ref=     1.0902    
 checkperc> Increasing con cutoff atoms    98  100 from     0.28954E-02 to     0.28967E-02 ref=     1.3204    
 checkperc> Increasing con cutoff atoms   103  104 from     0.22055E-02 to     0.22209E-02 ref=     1.2349    
 checkperc> Increasing con cutoff atoms   104  105 from     0.13932E-01 to     0.14097E-01 ref=     2.2523    
 checkperc> Increasing con cutoff atoms   104  106 from     0.10147E-01 to     0.10515E-01 ref=     3.1361    
 checkperc> Increasing con cutoff atoms   144  154 from     0.74038E-02 to     0.74959E-02 ref=     4.3765    
 checkperc> Increasing con cutoff atoms   145  154 from     0.13927E-01 to     0.15552E-01 ref=     5.3613    
 checkperc> Increasing con cutoff atoms   149  152 from     0.46850E-02 to     0.51766E-02 ref=     2.1595    
 checkperc> Increasing con cutoff atoms   151  153 from     0.11964E-02 to     0.12436E-02 ref=     1.4079    
 checkperc> Increasing con cutoff atoms   152  153 from     0.65214E-02 to     0.69596E-02 ref=     2.1570    
 checkperc> Increasing con cutoff atoms   176  178 from     0.20800E-02 to     0.22019E-02 ref=     1.0898    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1344 steps. Energy=    -451.3652734       time=      14.87
 Minus side of path:                    1430 steps. Energy=    -452.4917095       time=      15.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.3652734 0.51856         -450.8467176  1.6450         -452.4917095  55.929  54.095   2.129 102.415
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1344 steps. Energy=    -451.3652734       time=      14.41
 Minus side of path:                    1411 steps. Energy=    -452.4917095       time=      15.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.3652734 0.51856         -450.8467176  1.6450         -452.4917095  55.928  54.094   2.130 102.344
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=    0.58492E+06
 decide> The unconnected minima in the chain and their distances are:
     2       24.39     5     6       82.72     3     4       13.55     1 
 

 tryconnect> Interpolation for minima 2_F 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=    48
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    171 fraction=    0.990000 images=     3 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    196 steps, energy/image=    -434.5817824     RMS=6.060162893     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   28.02     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0158 Dev= 0.32% S= 24.60 time= 16.89
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  25.60

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1319 steps. Energy=    -451.6527267       time=      14.83
 Minus side of path:                    1324 steps. Energy=    -451.3652734       time=      14.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6527267 0.59499         -451.0577336 0.30754         -451.3652734  24.931  24.387   1.673 130.266
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> Interpolation for minima 3_U and 6_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     1
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1321 fraction=    0.990000 images=     7 time=       2.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1346 steps, energy/image=    -425.7626043     RMS=1.394373879     images=   8
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   85.03     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.2839103126    
 Double-ended search iterations= 805 RMS= 0.1301 Dev= 6.63% S= 95.99 time= 137.63
 Following    2 images are candidates for TS:   10   16  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time= 162.22

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1276 steps. Energy=    -452.4917095       time=      13.12
 Minus side of path:                    1280 steps. Energy=    -452.7773791       time=      13.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.4917095 0.47728         -452.0144344 0.76294         -452.7773791  20.831  19.726   1.575 138.415
        Known (#6)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   185
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     34 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     59 steps, energy/image=    -405.8553223     RMS=11.59212969     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   19.05     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.0789 Dev= 0.75% S= 14.03 time= 6.49
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=  26.93

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1218 steps. Energy=    -454.2119502       time=      12.13
 Minus side of path:                    1240 steps. Energy=    -456.0171251       time=      12.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.2119502 0.45416         -453.7577915  2.2593         -456.0171251  15.688  13.555   7.923  27.516
        Known (#1)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=    0.29119E+06
 decide> The unconnected minima in the chain and their distances are:
     7       66.21     3 
 

 tryconnect> Interpolation for minima 3_S and 7_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     6
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    574 fraction=    0.990000 images=     6 time=       1.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    599 steps, energy/image=    -431.1469669     RMS=.9558574459     images=   7
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   68.36     Attempts, images and iterations=     0    20   700
 lbfgs> Final DNEB force constant     0.3994903209    
 Double-ended search iterations= 700 RMS= 0.1583 Dev= 6.28% S= 74.73 time= 103.61
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):        193
 DNEB run yielded 1 true transition state(s) time=  96.34

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1565 steps. Energy=    -452.7773791       time=      17.46
 Minus side of path:                    1287 steps. Energy=    -455.4309561       time=      13.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.7773791  1.6701         -451.1072913  4.3237         -455.4309561  70.225  66.430   1.863 117.001
        Known (#7)                                              *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms     2    3 from     0.81702E-02 to     0.85204E-02 ref=     1.6437    
 checkperc> Increasing con cutoff atoms     2    7 from     0.20231E-01 to     0.22721E-01 ref=     2.7540    
 checkperc> Increasing con cutoff atoms     2   12 from     0.33735E-01 to     0.37255E-01 ref=     2.7114    
 checkperc> Increasing con cutoff atoms     3    5 from     0.28942E-02 to     0.43903E-02 ref=     2.0699    
 checkperc> Increasing con cutoff atoms     3    6 from     0.19950E-01 to     0.25470E-01 ref=     2.3742    
 checkperc> Increasing con cutoff atoms     3    7 from     0.75286E-02 to     0.88526E-02 ref=     3.3770    
 checkperc> Increasing con cutoff atoms     3   12 from     0.28380E-01 to     0.30403E-01 ref=     2.7162    
 checkperc> Increasing con cutoff atoms     4    6 from     0.15489E-01 to     0.18444E-01 ref=     2.4010    
 checkperc> Increasing con cutoff atoms     4    7 from     0.37467E-01 to     0.38029E-01 ref=     2.6633    
 checkperc> Increasing con cutoff atoms     5    7 from     0.19374E-02 to     0.19531E-02 ref=     1.5360    
 checkperc> Increasing con cutoff atoms    16   41 from     0.57171E-01 to     0.58490E-01 ref=     4.2048    
 checkperc> Increasing con cutoff atoms    17   18 from     0.12576E-01 to     0.13168E-01 ref=     2.1422    
 checkperc> Increasing con cutoff atoms    18   19 from     0.15386E-02 to     0.25157E-02 ref=     1.0907    
 checkperc> Increasing con cutoff atoms    19   20 from     0.54727E-02 to     0.56103E-02 ref=     1.7534    
 checkperc> Increasing con cutoff atoms    22   23 from     0.64606E-03 to     0.75633E-03 ref=     1.0843    
 checkperc> Increasing con cutoff atoms    23   33 from     0.18876E-02 to     0.24877E-02 ref=     4.6796    
 checkperc> Increasing con cutoff atoms    23   34 from     0.36344E-02 to     0.44319E-02 ref=     5.1294    
 checkperc> Increasing con cutoff atoms    23   35 from     0.16646E-02 to     0.17435E-02 ref=     3.3007    
 checkperc> Increasing con cutoff atoms    54   75 from     0.14092E-01 to     0.15580E-01 ref=     2.4176    
 checkperc> Increasing con cutoff atoms    80   84 from     0.83640E-02 to     0.11011E-01 ref=     2.1594    
 checkperc> Increasing con cutoff atoms    93   95 from     0.47499E-02 to     0.58338E-02 ref=     1.5423    
 checkperc> Increasing con cutoff atoms    93   96 from     0.15424E-01 to     0.16823E-01 ref=     2.1627    
 checkperc> Increasing con cutoff atoms    93  106 from     0.39299E-01 to     0.52519E-01 ref=     2.5640    
 checkperc> Increasing con cutoff atoms    94   95 from     0.15527E-01 to     0.18992E-01 ref=     2.1457    
 checkperc> Increasing con cutoff atoms   103  106 from     0.96624E-02 to     0.13149E-01 ref=     2.0185    
 checkperc> Increasing con cutoff atoms   103  107 from     0.15332E-01 to     0.18860E-01 ref=     2.4976    
 checkperc> Increasing con cutoff atoms   104  107 from     0.32983E-01 to     0.48082E-01 ref=     2.8438    
 checkperc> Increasing con cutoff atoms   116  119 from     0.40450E-02 to     0.42545E-02 ref=     1.5414    
 checkperc> Increasing con cutoff atoms   136  139 from     0.17341E-01 to     0.18321E-01 ref=     2.1573    
 checkperc> Increasing con cutoff atoms   149  153 from     0.18695E-02 to     0.23141E-02 ref=     2.4442    
 checkperc> Increasing con cutoff atoms   150  153 from     0.34496E-02 to     0.38686E-02 ref=     3.4220    
 checkperc> Increasing con cutoff atoms   180  188 from     0.35120E-02 to     0.35478E-02 ref=     5.6712    
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     2920.8    
 decide> The unconnected minima in the chain and their distances are:
     8       14.28     3 
 

 tryconnect> Interpolation for minima 3_S and 8_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=   162
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    106 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    131 steps, energy/image=    -301.4536609     RMS=19.91036118     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   20.78     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 210 RMS= 0.1971 Dev= 1.65% S= 18.02 time= 9.35
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        107
 DNEB run yielded 1 true transition state(s) time=  55.18

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1822 steps. Energy=    -458.5910073       time=      21.75
 Minus side of path:                    1184 steps. Energy=    -453.7239688       time=      11.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.5910073  4.8688         -453.7222347 0.17341E-02     -453.7239688  33.484  32.678   2.604  83.723
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms     2    3 from     0.85204E-02 to     0.85573E-02 ref=     1.6437    
 checkperc> Increasing con cutoff atoms     2    6 from     0.12253E-02 to     0.13602E-02 ref=     2.9470    
 checkperc> Increasing con cutoff atoms     2    7 from     0.22721E-01 to     0.23258E-01 ref=     2.7540    
 checkperc> Increasing con cutoff atoms     3    5 from     0.43903E-02 to     0.56576E-02 ref=     2.0699    
 checkperc> Increasing con cutoff atoms     3    6 from     0.25470E-01 to     0.27278E-01 ref=     2.3742    
 checkperc> Increasing con cutoff atoms     3    7 from     0.88526E-02 to     0.93941E-02 ref=     3.3770    
 checkperc> Increasing con cutoff atoms    16   41 from     0.58490E-01 to     0.58527E-01 ref=     4.2048    
 checkperc> Increasing con cutoff atoms    17   18 from     0.13168E-01 to     0.14101E-01 ref=     2.1422    
 checkperc> Increasing con cutoff atoms    54   56 from     0.46221E-02 to     0.48172E-02 ref=     1.5416    
 checkperc> Increasing con cutoff atoms    57   58 from     0.35460E-02 to     0.40043E-02 ref=     1.7538    
 checkperc> Increasing con cutoff atoms    59   64 from     0.34514E-02 to     0.36015E-02 ref=     2.3489    
 checkperc> Increasing con cutoff atoms    76   78 from     0.31434E-02 to     0.59198E-02 ref=     1.4714    
 checkperc> Increasing con cutoff atoms    78   89 from     0.54759E-02 to     0.67951E-02 ref=     1.5424    
 checkperc> Increasing con cutoff atoms    78   93 from     0.23151E-01 to     0.23993E-01 ref=     3.8594    
 checkperc> Increasing con cutoff atoms    80   84 from     0.11011E-01 to     0.11262E-01 ref=     2.1594    
 checkperc> Increasing con cutoff atoms    89   93 from     0.17427E-01 to     0.17505E-01 ref=     2.4853    
 checkperc> Increasing con cutoff atoms   107  108 from     0.87791E-03 to     0.91426E-03 ref=     1.0903    
 checkperc> Increasing con cutoff atoms   108  110 from     0.13782E-01 to     0.16460E-01 ref=     2.1303    
 checkperc> Increasing con cutoff atoms   149  152 from     0.51766E-02 to     0.54266E-02 ref=     2.1595    
 checkperc> Increasing con cutoff atoms   164  165 from     0.68396E-03 to     0.68553E-03 ref=     1.0901    
 checkperc> Increasing con cutoff atoms    78   79 from     0.10644E-02 to     0.14674E-02 ref=     1.0907    
 checkperc> Increasing con cutoff atoms    93  104 from     0.11668E-01 to     0.11788E-01 ref=     2.4253    
 checkperc> Increasing con cutoff atoms    95   96 from     0.13276E-02 to     0.13450E-02 ref=     1.0904    
 checkperc> Increasing con cutoff atoms   108  109 from     0.58360E-02 to     0.61204E-02 ref=     1.7757    
 checkperc> Increasing con cutoff atoms   186  187 from     0.39551E-02 to     0.43385E-02 ref=     2.1664    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     5841.5    
 decide> The unconnected minima in the chain and their distances are:
     8       14.28     3 
 

 tryconnect> Interpolation for minima 3_S and 8_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   162
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    125 fraction=    0.990000 images=    15 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    150 steps, energy/image=    -346.3156356     RMS=25.45344387     images=  15
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   25.65     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 805 RMS= 0.0823 Dev= 4.78% S= 20.61 time= 136.93
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=  34.46

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1259 steps. Energy=    -453.7239688       time=      12.72
 Minus side of path:                    1204 steps. Energy=    -455.3942243       time=      11.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.7239688  4.5980         -449.1259857  6.2682         -455.3942243  18.786  14.495   6.527  33.401
        Known (#10)                                             *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms     1    7 from     0.81512E-02 to     0.81895E-02 ref=     2.4993    
 checkperc> Increasing con cutoff atoms    93  106 from     0.52519E-01 to     0.54202E-01 ref=     2.5640    
 checkperc> Increasing con cutoff atoms    94   95 from     0.18992E-01 to     0.19012E-01 ref=     2.1457    
 checkperc> Increasing con cutoff atoms   103  106 from     0.13149E-01 to     0.13242E-01 ref=     2.0185    
 checkperc> Increasing con cutoff atoms   103  107 from     0.18860E-01 to     0.18891E-01 ref=     2.4976    
 checkperc> Increasing con cutoff atoms   104  107 from     0.48082E-01 to     0.48569E-01 ref=     2.8438    
 checkperc> Increasing con cutoff atoms   116  119 from     0.42545E-02 to     0.42642E-02 ref=     1.5414    
 checkperc> Increasing con cutoff atoms   136  139 from     0.18321E-01 to     0.18940E-01 ref=     2.1573    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1611.0    
 decide> The unconnected minima in the chain and their distances are:
     8        9.43    11    11        9.15     3 
 

 tryconnect> Interpolation for minima 8_F and 11_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=   193
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -447.1241032     RMS=.7165612613     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      8    11 dist=   18.49     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 175 RMS= 0.0226 Dev= 0.15% S= 9.47 time= 6.50
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=  26.28

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1195 steps. Energy=    -455.3942243       time=      11.84
 Minus side of path:                    1225 steps. Energy=    -455.4179223       time=      12.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.3942243 0.25777E-02     -455.3916466 0.26276E-01     -455.4179223   1.453   1.452   2.365  92.164
        Known (#11)                                             *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms    93   95 from     0.58338E-02 to     0.59445E-02 ref=     1.5423    
 checkperc> Increasing con cutoff atoms    93   96 from     0.16823E-01 to     0.16825E-01 ref=     2.1627    
 checkperc> Increasing con cutoff atoms    93  106 from     0.54202E-01 to     0.54257E-01 ref=     2.5640    
 checkperc> Increasing con cutoff atoms    94   95 from     0.19012E-01 to     0.19089E-01 ref=     2.1457    
 checkperc> Increasing con cutoff atoms   103  107 from     0.18891E-01 to     0.18934E-01 ref=     2.4976    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_S and 11_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=   199
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   210
 intlbfgs> Backtracking      2 steps, current active atoms=   213
 intlbfgs> Backtracking      3 steps, current active atoms=   218
 intlbfgs> switch on true potential at step    874 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    899 steps, energy/image=    -442.4379421     RMS=1.021143502     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      3    11 dist=   11.87     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 105 RMS= 0.5466 Dev= 1.45% S= 11.54 time= 2.35
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=  34.89

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1228 steps. Energy=    -455.4179223       time=      12.30
 Minus side of path:                    1245 steps. Energy=    -455.7576214       time=      12.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.4179223  5.4770         -449.9409630  5.8167         -455.7576214  26.194   9.240   8.254  26.412
        Known (#12)                                             *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms     5    9 from     0.59700E-02 to     0.59711E-02 ref=     2.1642    
 checkperc> Increasing con cutoff atoms    91   93 from     0.62136E-02 to     0.63087E-02 ref=     1.4706    
 checkperc> Increasing con cutoff atoms    92   93 from     0.14170E-01 to     0.14516E-01 ref=     2.1299    
 checkperc> Increasing con cutoff atoms    93   97 from     0.11908E-01 to     0.11935E-01 ref=     2.1620    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     815.27    
 decide> The unconnected minima in the chain and their distances are:
     8        9.33    12    13        1.21     3 
 

 tryconnect> Interpolation for minima 8_F and 12_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=   194
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     27 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -450.6619792     RMS=.4321956211     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      8    12 dist=   15.46     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 0.0157 Dev= 0.22% S= 9.36 time= 4.17
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=  23.03

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1198 steps. Energy=    -455.4179223       time=      11.88
 Minus side of path:                    1180 steps. Energy=    -455.4309561       time=      11.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.4179223 0.42746E-01     -455.3751764 0.55780E-01     -455.4309561   9.455   9.326   3.902  55.872
        Known (#12)                                             Known (#8)
 Unconnected minimum 12 found its way to F set.

 tryconnect> Interpolation for minima 3_S and 13_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=   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=    -451.1910883     RMS=.1674552527E-01 images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      3    13 dist=   1.278     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0041 Dev= 0.04% S= 1.21 time= 1.05
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=  17.19

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1186 steps. Energy=    -455.7531739       time=      11.72
 Minus side of path:                    1186 steps. Energy=    -455.7576214       time=      11.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.7531739 0.97907E-02     -455.7433832 0.14238E-01     -455.7576214   1.214   1.212   2.511  86.804
        Known (#3)                                              Known (#13)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -454.2119502 0.45416        -453.7577915  2.2593        -456.0171251  15.688  13.555   7.923  27.516
   1     -456.0171251 0.44036        -455.5767612 0.17641        -455.7531739  12.135  11.698   4.629  47.095
  13     -455.7531739 0.97907E-02    -455.7433832 0.14238E-01    -455.7576214   1.214   1.212   2.511  86.804
  11     -455.7576214  5.8167        -449.9409630  5.4770        -455.4179223  26.194   9.240   8.254  26.412
  12     -455.4179223 0.42746E-01    -455.3751764 0.55780E-01    -455.4309561   9.455   9.326   3.902  55.872
   7     -455.4309561  4.3237        -451.1072913  1.6701        -452.7773791  70.225  66.430   1.863 117.001
   5     -452.7773791 0.76294        -452.0144344 0.47728        -452.4917095  20.831  19.726   1.575 138.415
   2     -452.4917095  1.6450        -450.8467176 0.51856        -451.3652734  55.929  54.095   2.129 102.415
   4     -451.3652734 0.30754        -451.0577336 0.59499        -451.6527267  24.931  24.387   1.673 130.266

 Number of TS in the path       =      9
 Number of cycles               =      7

 Elapsed time=                              1683.37
 OPTIM> # of energy calls=                         22 time=           0.16 %=  0.0
 OPTIM> # of energy+gradient calls=            130814 time=         965.72 %= 57.4
 OPTIM> # of energy+gradient+Hessian calls=      1268 time=         356.74 %= 21.2
