
 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 17:42:11
  [-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=    -451.7145958     RMS force=    0.9290682787E-06
 OPTIM> Final energy  =    -448.8686756     RMS force=    0.9997769869E-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      45.02436674    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     62462.    
 decide> The unconnected minima in the chain and their distances are:
     2       39.63     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=    31
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    335 fraction=    0.990000 images=     4 time=       0.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    360 steps, energy/image=    -431.6242793     RMS=.9865980612     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   42.95     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 420 RMS= 0.0862 Dev= 5.92% S= 49.00 time= 37.93
 Following    2 images are candidates for TS:    6   10  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time= 166.52

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1266 steps. Energy=    -448.8686756       time=      13.58
 Minus side of path:                    1273 steps. Energy=    -450.1383146       time=      13.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8686756 0.96073         -447.9079459  2.2304         -450.1383146   8.774   7.515  21.316  10.227
        Known (#2)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms    78   94 from     0.11966     to     0.12025     ref=     4.1548    
 checkperc> Increasing con cutoff atoms   114  135 from     0.50951E-01 to     0.52475E-01 ref=     2.5562    
 checkperc> Increasing con cutoff atoms   125  129 from     0.15452E-01 to     0.15785E-01 ref=     2.0913    
 checkperc> Increasing con cutoff atoms   132  136 from     0.22286E-01 to     0.22810E-01 ref=     2.4948    
 checkperc> Increasing con cutoff atoms   133  136 from     0.38236E-01 to     0.38664E-01 ref=     2.8592    
 checkperc> Increasing con cutoff atoms   181  184 from     0.57342E-02 to     0.57582E-02 ref=     3.3167    
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     52546.    
 decide> The unconnected minima in the chain and their distances are:
     3       37.41     1 
 

 tryconnect> Interpolation for minima 1_S and 3_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    31
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    355 fraction=    0.990000 images=     5 time=       0.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    380 steps, energy/image=    -440.4077820     RMS=1.011181917     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   44.35     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 455 RMS= 0.0434 Dev= 4.43% S= 44.83 time= 44.16
 Following    2 images are candidates for TS:    7   10  
 Converged to TS (number of iterations):         58
 Converged to TS (number of iterations):         37
 DNEB run yielded 2 true transition state(s) time=  73.23

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1283 steps. Energy=    -451.3336395       time=      14.02
 Minus side of path:                    1303 steps. Energy=    -451.7644453       time=      15.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.3336395  2.3542         -448.9794321  2.7850         -451.7644453  14.354  11.364  16.374  13.314
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    76   89 from     0.23693E-01 to     0.25386E-01 ref=     2.4862    
 checkperc> Increasing con cutoff atoms    89   94 from     0.93802E-01 to     0.99653E-01 ref=     2.7004    
 checkperc> Increasing con cutoff atoms    91   97 from     0.11780     to     0.14043     ref=     2.6927    
 checkperc> Increasing con cutoff atoms   111  113 from     0.88887E-02 to     0.91591E-02 ref=     3.1349    
 checkperc> Increasing con cutoff atoms   125  129 from     0.15785E-01 to     0.16364E-01 ref=     2.0913    
 checkperc> Increasing con cutoff atoms    91   97 from     0.14043     to     0.14068     ref=     2.6927    
 checkperc> Increasing con cutoff atoms   111  113 from     0.91591E-02 to     0.91844E-02 ref=     3.1349    
 checkperc> Increasing con cutoff atoms   179  181 from     0.59541E-02 to     0.60144E-02 ref=     2.1637    
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1992 steps. Energy=    -451.3336395       time=      29.21
 Minus side of path:                    1335 steps. Energy=    -450.1383146       time=      16.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.3336395  1.9673         -449.3663245 0.77199         -450.1383146  64.459  32.917   2.175 100.238
        Known (#4)                                              Known (#3)
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     15301.    
 decide> The unconnected minima in the chain and their distances are:
     5       24.80     1 
 

 tryconnect> Interpolation for minima 1_S and 5_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=    73
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    157 fraction=    0.990000 images=     3 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    182 steps, energy/image=    -423.1603247     RMS=10.26513953     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   29.79     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0235 Dev= 0.63% S= 25.89 time= 16.82
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=  47.65

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1223 steps. Energy=    -451.2487751       time=      12.48
 Minus side of path:                    1464 steps. Energy=    -451.7145958       time=      16.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.2487751 0.60512E-05     -451.2487691 0.46583         -451.7145958  19.940  19.891   2.508  86.926
        *NEW* (Placed in 6)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    93   98 from     0.30526E-01 to     0.31916E-01 ref=     2.5728    
 checkperc> Increasing con cutoff atoms    95   97 from     0.13673E-02 to     0.14645E-02 ref=     1.0903    
 checkperc> Increasing con cutoff atoms    95   99 from     0.11018E-01 to     0.13569E-01 ref=     2.4146    
 checkperc> Increasing con cutoff atoms    95  102 from     0.29689E-01 to     0.34550E-01 ref=     2.6078    
 checkperc> Increasing con cutoff atoms    97   98 from     0.10277E-01 to     0.15182E-01 ref=     2.1516    
 checkperc> Increasing con cutoff atoms   114  135 from     0.52475E-01 to     0.57070E-01 ref=     2.5562    
 checkperc> Increasing con cutoff atoms   123  125 from     0.19321E-01 to     0.21080E-01 ref=     2.1481    
 checkperc> Increasing con cutoff atoms   132  136 from     0.22810E-01 to     0.24328E-01 ref=     2.4948    
 checkperc> Increasing con cutoff atoms   133  136 from     0.38664E-01 to     0.45092E-01 ref=     2.8592    
 checkperc> Increasing con cutoff atoms   142  144 from     0.27035E-02 to     0.28312E-02 ref=     1.3794    
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     13323.    
 decide> The unconnected minima in the chain and their distances are:
     5       23.68     6 
 

 tryconnect> Interpolation for minima 5_F and 6_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=    75
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    156 fraction=    0.990000 images=     3 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    181 steps, energy/image=    -358.1127881     RMS=17.63344509     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      5     6 dist=   28.90     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0330 Dev= 0.43% S= 24.62 time= 16.85
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        210
 DNEB run yielded 1 true transition state(s) time= 117.45

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1396 steps. Energy=    -453.9067105       time=      15.30
 Minus side of path:                    1510 steps. Energy=    -453.7532035       time=      17.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.9067105  1.6770         -452.2297111  1.5235         -453.7532035  73.577  66.949   2.101 103.750
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    29   34 from     0.12218E-02 to     0.12408E-02 ref=     3.4184    
 checkperc> Increasing con cutoff atoms    54   76 from     0.14038E-01 to     0.15301E-01 ref=     2.4607    
 checkperc> Increasing con cutoff atoms    54   77 from     0.28702E-01 to     0.35790E-01 ref=     2.5658    
 checkperc> Increasing con cutoff atoms    74   77 from     0.63534E-02 to     0.68115E-02 ref=     2.0232    
 checkperc> Increasing con cutoff atoms    74   78 from     0.20737E-01 to     0.27894E-01 ref=     2.4899    
 checkperc> Increasing con cutoff atoms    75   78 from     0.46873E-01 to     0.60693E-01 ref=     2.8368    
 checkperc> Increasing con cutoff atoms    77   78 from     0.12947E-01 to     0.14473E-01 ref=     2.1308    
 checkperc> Increasing con cutoff atoms    78   86 from     0.20713E-01 to     0.23866E-01 ref=     3.9236    
 checkperc> Increasing con cutoff atoms    79   83 from     0.79278E-01 to     0.84309E-01 ref=     2.7519    
 checkperc> Increasing con cutoff atoms    79   86 from     0.64621E-01 to     0.73933E-01 ref=     4.1339    
 checkperc> Increasing con cutoff atoms    85   86 from     0.15321E-01 to     0.16472E-01 ref=     2.1536    
 checkperc> Increasing con cutoff atoms    87   88 from     0.79009E-02 to     0.85504E-02 ref=     2.1879    
 checkperc> Increasing con cutoff atoms   132  135 from     0.12334E-01 to     0.12373E-01 ref=     2.0121    
 checkperc> Increasing con cutoff atoms   141  145 from     0.87984E-02 to     0.90388E-02 ref=     3.2023    
 checkperc> Increasing con cutoff atoms   142  145 from     0.92607E-02 to     0.10015E-01 ref=     2.1166    
 checkperc> Increasing con cutoff atoms   144  150 from     0.77173E-02 to     0.81872E-02 ref=     4.6844    
 checkperc> Increasing con cutoff atoms   146  149 from     0.20550E-02 to     0.29201E-02 ref=     2.4214    
 checkperc> Increasing con cutoff atoms   146  150 from     0.47978E-02 to     0.54818E-02 ref=     3.4038    
 checkperc> Increasing con cutoff atoms   147  148 from     0.17060E-02 to     0.22293E-02 ref=     1.0800    
 checkperc> Increasing con cutoff atoms   149  153 from     0.19062E-02 to     0.22108E-02 ref=     2.4440    
 checkperc> Increasing con cutoff atoms   150  153 from     0.46619E-02 to     0.47979E-02 ref=     3.4239    
 checkperc> Increasing con cutoff atoms   179  181 from     0.60144E-02 to     0.62283E-02 ref=     2.1637    
 checkperc> Increasing con cutoff atoms   144  145 from     0.58110E-02 to     0.59858E-02 ref=     1.0188    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     15849.    
 decide> The unconnected minima in the chain and their distances are:
     4       25.09     6 
 

 tryconnect> Interpolation for minima 4_F and 6_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=    75
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    234 fraction=    0.990000 images=     3 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    259 steps, energy/image=    -442.9967415     RMS=.7789450025     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      4     6 dist=   29.99     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.2087 Dev= 0.89% S= 27.49 time= 16.65
 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= 128.12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     20748.    
 decide> The unconnected minima in the chain and their distances are:
     5       26.67     8     8       11.95     6 
 

 tryconnect> Interpolation for minima 5_F and 8_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=    60
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    159 fraction=    0.990000 images=     3 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    184 steps, energy/image=    -423.7233284     RMS=12.32624982     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   31.68     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0827 Dev= 1.38% S= 27.23 time= 21.05
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=  24.29

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1264 steps. Energy=    -453.7532035       time=      13.36
 Minus side of path:                    1264 steps. Energy=    -451.7644453       time=      13.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.7532035  2.0223         -451.7309075 0.33538E-01     -451.7644453  27.390  26.683   1.887 115.556
        Known (#8)                                              Known (#5)
 Unconnected minimum 8 found its way to F set.

 tryconnect> Interpolation for minima 6_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=   191
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     68 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     93 steps, energy/image=    -446.9387391     RMS=.2650279783     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      6     8 dist=   12.97     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1236 Dev= 0.57% S= 12.63 time= 2.35
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=  36.05

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1096 steps. Energy=    -451.8945830       time=      12.36
 Minus side of path:                    1239 steps. Energy=    -452.8981964       time=      17.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.8945830 0.31269E-03     -451.8942703  1.0039         -452.8981964   4.699   4.675  11.898  18.323
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    93   98 from     0.31916E-01 to     0.36192E-01 ref=     2.5728    
 checkperc> Increasing con cutoff atoms    95   97 from     0.14645E-02 to     0.15147E-02 ref=     1.0903    
 checkperc> Increasing con cutoff atoms    95   99 from     0.13569E-01 to     0.15483E-01 ref=     2.4146    
 checkperc> Increasing con cutoff atoms    95  102 from     0.34550E-01 to     0.36897E-01 ref=     2.6078    
 checkperc> Increasing con cutoff atoms    97   98 from     0.15182E-01 to     0.17364E-01 ref=     2.1516    
 checkperc> Increasing con cutoff atoms    99  102 from     0.64255E-02 to     0.66318E-02 ref=     3.1193    
 checkperc> Increasing con cutoff atoms   103  105 from     0.34511E-02 to     0.36104E-02 ref=     1.3409    
 checkperc> Increasing con cutoff atoms   114  135 from     0.57070E-01 to     0.58637E-01 ref=     2.5562    
 checkperc> Increasing con cutoff atoms   116  119 from     0.34636E-02 to     0.35961E-02 ref=     1.5405    
 checkperc> Increasing con cutoff atoms   123  125 from     0.21080E-01 to     0.22246E-01 ref=     2.1481    
 checkperc> Increasing con cutoff atoms   132  135 from     0.12373E-01 to     0.13442E-01 ref=     2.0121    
 checkperc> Increasing con cutoff atoms   132  136 from     0.24328E-01 to     0.25792E-01 ref=     2.4948    
 checkperc> Increasing con cutoff atoms   133  136 from     0.45092E-01 to     0.49282E-01 ref=     2.8592    
 checkperc> Increasing con cutoff atoms   141  145 from     0.90388E-02 to     0.11409E-01 ref=     3.2023    
 checkperc> Increasing con cutoff atoms   142  144 from     0.28312E-02 to     0.29772E-02 ref=     1.3794    
 checkperc> Increasing con cutoff atoms   142  145 from     0.10015E-01 to     0.14317E-01 ref=     2.1166    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     560.44    
 decide> The unconnected minima in the chain and their distances are:
     8        6.55    10     9        6.52     6 
 

 tryconnect> Interpolation for minima 8_F and 10_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=   212
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     53 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     78 steps, energy/image=    -448.2100189     RMS=.2450475712     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      8    10 dist=   8.554     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.3727 Dev= 3.39% S= 7.47 time= 1.05
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  31.59

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1250 steps. Energy=    -452.8981964       time=      15.64
 Minus side of path:                    1243 steps. Energy=    -453.7532035       time=      13.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.8981964 0.66026         -452.2379349  1.5153         -453.7532035   8.948   6.554  40.764   5.348
        Known (#10)                                             Known (#8)
 Unconnected minimum 10 found its way to F set.

 tryconnect> Interpolation for minima 6_S and 9_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=    -447.0445755     RMS=.9373988478E-01 images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      6     9 dist=   6.578     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0338 Dev= 0.50% S= 6.53 time= 1.05
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=  24.87

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1238 steps. Energy=    -451.2487751       time=      13.67
 Minus side of path:                    1383 steps. Energy=    -452.8981964       time=      15.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.2487751 0.10636E-02     -451.2477115  1.6505         -452.8981964   9.158   9.018   2.640  82.564
        Known (#6)                                              Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -451.7145958 0.46583        -451.2487691 0.60512E-05    -451.2487751  19.940  19.891   2.508  86.926
   9     -451.2487751 0.10636E-02    -451.2477115  1.6505        -452.8981964   9.158   9.018   2.640  82.564
   8     -452.8981964 0.66026        -452.2379349  1.5153        -453.7532035   8.948   6.554  40.764   5.348
   6     -453.7532035  2.0223        -451.7309075 0.33538E-01    -451.7644453  27.390  26.683   1.887 115.556
   2     -451.7644453  2.7850        -448.9794321  2.3542        -451.3336395  14.354  11.364  16.374  13.314
   3     -451.3336395  1.9673        -449.3663245 0.77199        -450.1383146  64.459  32.917   2.175 100.238
   1     -450.1383146  2.2304        -447.9079459 0.96073        -448.8686756   8.774   7.515  21.316  10.227

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

 Elapsed time=                              1099.12
 OPTIM> # of energy calls=                         18 time=           0.13 %=  0.0
 OPTIM> # of energy+gradient calls=             62546 time=         464.22 %= 42.2
 OPTIM> # of energy+gradient+Hessian calls=      1041 time=         304.92 %= 27.7
