
 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 22:13:12
  [-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=    -446.4477589     RMS force=    0.9934398403E-06
 OPTIM> Final energy  =    -444.8146936     RMS force=    0.9976889544E-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      11.29343536    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1278.3    
 decide> The unconnected minima in the chain and their distances are:
     2       10.84     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=   195
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    133 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    158 steps, energy/image=    -425.5183233     RMS=1.015387821     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   18.41     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 175 RMS= 0.5643 Dev= 1.17% S= 13.40 time= 6.55
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         32
 Converged to TS (number of iterations):         53
 DNEB run yielded 2 true transition state(s) time=  69.34

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1249 steps. Energy=    -445.7180853       time=      14.07
 Minus side of path:                    1317 steps. Energy=    -445.4393334       time=      15.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.7180853  3.6014         -442.1166831  3.3227         -445.4393334  11.187   9.046  12.156  17.933
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms   125  126 from     0.12102E-02 to     0.12190E-02 ref=     1.0937    
 checkperc> Increasing con cutoff atoms   198  200 from     0.32843E-02 to     0.45057E-02 ref=     1.5443    
 checkperc> Increasing con cutoff atoms   198  201 from     0.17031E-01 to     0.20197E-01 ref=     2.1615    
 checkperc> Increasing con cutoff atoms   198  203 from     0.39198E-01 to     0.58564E-01 ref=     2.5884    
 checkperc> Increasing con cutoff atoms   214  215 from     0.10707E-01 to     0.10787E-01 ref=     1.6400    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1289 steps. Energy=    -445.4437188       time=      14.65
 Minus side of path:                    1394 steps. Energy=    -444.0400337       time=      16.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.4437188  9.0967         -436.3470615  7.6930         -444.0400337  27.097  22.071   7.462  29.215
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms   114  117 from     0.18603E-01 to     0.18793E-01 ref=     2.1606    
 checkperc> Increasing con cutoff atoms   114  119 from     0.47840E-01 to     0.49026E-01 ref=     2.6004    
 checkperc> Increasing con cutoff atoms   115  116 from     0.18860E-01 to     0.18961E-01 ref=     2.1550    
 checkperc> Increasing con cutoff atoms   116  122 from     0.50397E-01 to     0.51088E-01 ref=     2.5628    
 checkperc> Increasing con cutoff atoms   119  124 from     0.22314E-01 to     0.22341E-01 ref=     2.1583    
 checkperc> Increasing con cutoff atoms   120  122 from     0.26503E-01 to     0.26625E-01 ref=     2.1509    
 checkperc> Increasing con cutoff atoms   125  126 from     0.12190E-02 to     0.12417E-02 ref=     1.0937    
 checkperc> Increasing con cutoff atoms   132  135 from     0.13868E-01 to     0.14315E-01 ref=     2.0089    
 checkperc> Increasing con cutoff atoms   170  171 from     0.19212E-02 to     0.25671E-02 ref=     1.2326    
 checkperc> Increasing con cutoff atoms   174  199 from     0.63721E-01 to     0.70875E-01 ref=     4.2143    
 checkperc> Increasing con cutoff atoms   194  199 from     0.88558E-01 to     0.10391     ref=     2.7243    
 checkperc> Increasing con cutoff atoms   194  216 from     0.90706E-01 to     0.13276     ref=     3.7120    
 checkperc> Increasing con cutoff atoms   195  217 from     0.10814     to     0.19244     ref=     4.9774    
 checkperc> Increasing con cutoff atoms   197  199 from     0.90971E-01 to     0.10490     ref=     2.8935    
 checkperc> Increasing con cutoff atoms   197  216 from     0.93836E-01 to     0.19572     ref=     2.6280    
 checkperc> Increasing con cutoff atoms   114  119 from     0.49026E-01 to     0.49401E-01 ref=     2.6004    
 checkperc> Increasing con cutoff atoms   119  124 from     0.22341E-01 to     0.22478E-01 ref=     2.1583    
 checkperc> Increasing con cutoff atoms   120  122 from     0.26625E-01 to     0.26848E-01 ref=     2.1509    
 checkperc> Increasing con cutoff atoms   125  126 from     0.12417E-02 to     0.12676E-02 ref=     1.0937    
 checkperc> Increasing con cutoff atoms   132  135 from     0.14315E-01 to     0.14374E-01 ref=     2.0089    
 checkperc> Increasing con cutoff atoms   174  216 from     0.70535E-01 to     0.73039E-01 ref=     4.8665    
 checkperc> Increasing con cutoff atoms   196  199 from     0.17129E-01 to     0.18351E-01 ref=     2.0941    
 checkperc> Increasing con cutoff atoms   200  206 from     0.57390E-01 to     0.59568E-01 ref=     2.5803    
 checkperc> Increasing con cutoff atoms   202  203 from     0.25604E-01 to     0.28408E-01 ref=     2.1501    
 checkperc> Increasing con cutoff atoms   206  215 from     0.78597E-01 to     0.80572E-01 ref=     2.7638    
 checkperc> Increasing con cutoff atoms   209  210 from     0.16145E-02 to     0.16648E-02 ref=     1.0934    
 checkperc> Increasing con cutoff atoms   210  213 from     0.47119E-01 to     0.60412E-01 ref=     2.4200    
 checkperc> Increasing con cutoff atoms   213  215 from     0.11054E-01 to     0.11769E-01 ref=     1.6303    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1740.9    
 decide> The unconnected minima in the chain and their distances are:
     2        6.99     4     4       11.17     1 
 

 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=   204
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     55 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     80 steps, energy/image=    -433.2728901     RMS=.5654077873     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   9.044     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.4674 Dev= 1.05% S= 7.89 time= 1.06
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=  39.33

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1876 steps. Energy=    -446.1111939       time=      30.02
 Minus side of path:                    1312 steps. Energy=    -445.5370562       time=      18.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.1111939  6.3651         -439.7461197  5.7909         -445.5370562  41.393  38.525   7.647  28.507
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms   196  217 from     0.10869     to     0.11595     ref=     2.8643    
 checkperc> Increasing con cutoff atoms   198  200 from     0.45057E-02 to     0.46561E-02 ref=     1.5443    
 checkperc> Increasing con cutoff atoms   198  203 from     0.58564E-01 to     0.62614E-01 ref=     2.5884    
 checkperc> Increasing con cutoff atoms   199  216 from     0.12828E-01 to     0.19285E-01 ref=     2.1182    
 checkperc> Increasing con cutoff atoms   198  200 from     0.46561E-02 to     0.54929E-02 ref=     1.5443    
 checkperc> Increasing con cutoff atoms   198  203 from     0.62614E-01 to     0.63473E-01 ref=     2.5884    
 checkperc> Increasing con cutoff atoms   200  203 from     0.42380E-02 to     0.47022E-02 ref=     1.5393    
 checkperc> Increasing con cutoff atoms   206  209 from     0.37977E-02 to     0.47039E-02 ref=     1.5371    
 checkperc> Increasing con cutoff atoms   206  212 from     0.22799E-01 to     0.26893E-01 ref=     2.5170    
 checkperc> Increasing con cutoff atoms   206  213 from     0.16843E-01 to     0.23335E-01 ref=     3.3978    
 checkperc> Increasing con cutoff atoms   206  214 from     0.66955E-01 to     0.10375     ref=     2.7446    
 checkperc> Increasing con cutoff atoms   211  213 from     0.63534E-01 to     0.71557E-01 ref=     2.4241    
 checkperc> Increasing con cutoff atoms   211  215 from     0.67550E-01 to     0.69062E-01 ref=     2.4567    
 Connection established between members of the U 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=   191
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     79 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    104 steps, energy/image=    -438.6070727     RMS=1.735497591     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   16.07     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 0.2724 Dev= 1.76% S= 12.14 time= 4.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=  34.24
 isnewts> transition state is the same as number        1 energy=     -442.1166830800
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1269 steps. Energy=    -445.7180853       time=      15.44
 Minus side of path:                    1316 steps. Energy=    -445.4393334       time=      15.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.7180853  3.6014         -442.1166831  3.3227         -445.4393334  11.187   9.046  12.157  17.932
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1670.1    
 decide> The unconnected minima in the chain and their distances are:
     2        7.50     8     8       10.75     1 
 

 tryconnect> Interpolation for minima 2_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=   205
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     42 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     67 steps, energy/image=    -432.9522997     RMS=.8384898639     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      2     8 dist=   8.941     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7483 Dev= 0.81% S= 8.58 time= 1.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=  35.78
 isnewts> transition state is the same as number        3 energy=     -439.7461196903
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1851 steps. Energy=    -446.1111939       time=      23.61
 Minus side of path:                    1302 steps. Energy=    -445.5370562       time=      14.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.1111939  6.3651         -439.7461197  5.7909         -445.5370562  41.339  38.467   7.744  28.150
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S 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=   195
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     63 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     88 steps, energy/image=    -429.3718718     RMS=1.493781111     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   14.73     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 0.1915 Dev= 0.23% S= 12.16 time= 4.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  30.03
 isnewts> transition state is the same as number        1 energy=     -442.1166830799
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2556.5    
 decide> The unconnected minima in the chain and their distances are:
     2       10.84     1 
 

 tryconnect> Interpolation for minima 1_S and 2_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=   195
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     63 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     88 steps, energy/image=    -361.3652584     RMS=16.57895353     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   27.12     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 805 RMS= 0.1914 Dev= 4.37% S= 18.48 time= 137.61
 Following    2 images are candidates for TS:    8   20  
 Converged to TS (number of iterations):         29
 Converged to TS (number of iterations):         34
 DNEB run yielded 2 true transition state(s) time=  51.48

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1325 steps. Energy=    -446.3369933       time=      13.90
 Minus side of path:                    1472 steps. Energy=    -443.2800136       time=      16.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.3369933  4.9151         -441.4219431  1.8581         -443.2800136  25.379  22.017   8.575  25.421
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms   176  177 from     0.20138E-02 to     0.20561E-02 ref=     1.0898    
 checkperc> Increasing con cutoff atoms   204  205 from     0.13777E-01 to     0.15154E-01 ref=     1.7643    
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1285 steps. Energy=    -445.2303439       time=      13.34
 Minus side of path:                    1276 steps. Energy=    -444.8146936       time=      13.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.2303439  6.6398         -438.5905430  6.2242         -444.8146936  15.141   9.891  10.429  20.903
        *NEW* (Placed in 11)                                    Known (#2)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     2423.0    
 decide> The unconnected minima in the chain and their distances are:
     2        6.99     4     3       11.08    10     9        7.18     1 
 

 tryconnect> Interpolation for minima 2_F and 4_U 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=   204
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     40 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     65 steps, energy/image=    -435.7851673     RMS=5.761965747     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   9.742     Attempts, images and iterations=     1    22   770
 lbfgs> Final DNEB force constant      63.85477290    
 Double-ended search iterations= 770 RMS= 1.2591 Dev= 5.05% S= 12.62 time= 126.06
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  28.58
 isnewts> transition state is the same as number        3 energy=     -439.7461196903
 tryconnect> Will not repeat search for TS      1 same as TS      3

 tryconnect> Interpolation for minima 3_U 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=   200
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     54 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     79 steps, energy/image=    -438.8658536     RMS=.6517332253     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      3    10 dist=   12.19     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.1347 Dev= 1.67% S= 11.68 time= 2.37
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=  23.49

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1281 steps. Energy=    -443.2800136       time=      13.26
 Minus side of path:                    1307 steps. Energy=    -445.7180853       time=      13.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -443.2800136  1.6159         -441.6641550  4.0539         -445.7180853  11.917  11.087  13.265  16.434
        Known (#10)                                             Known (#3)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 9_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=   211
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     36 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     61 steps, energy/image=    -438.1168014     RMS=.4775267622     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      1     9 dist=   8.601     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2413 Dev= 1.54% S= 7.94 time= 1.05
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=  33.04
 isnewts> transition state is the same as number        6 energy=     -441.4219431290
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1315 steps. Energy=    -446.3369933       time=      13.71
 Minus side of path:                    1459 steps. Energy=    -443.2800136       time=      15.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.3369933  4.9151         -441.4219431  1.8581         -443.2800136  25.379  22.017   8.573  25.429
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1450.1    
 decide> The unconnected minima in the chain and their distances are:
    11        8.90     3     9        7.18     1 
 

 tryconnect> Interpolation for minima 3_U and 11_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=   204
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     96 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    121 steps, energy/image=    -435.7321233     RMS=.4157110066     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      3    11 dist=   13.54     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 0.2234 Dev= 2.45% S= 10.58 time= 4.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=  31.39

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1746 steps. Energy=    -446.3369933       time=      20.93
 Minus side of path:                    1272 steps. Energy=    -443.2800136       time=      13.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.3369933  4.7704         -441.5666431  1.7134         -443.2800136  23.100  22.039   8.553  25.487
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 9_U 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=   211
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     18 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     43 steps, energy/image=    -437.6759127     RMS=1.458013835     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      1     9 dist=   8.301     Attempts, images and iterations=     1    19   665
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 665 RMS= 0.0626 Dev= 4.69% S= 14.19 time= 93.78
 Following    2 images are candidates for TS:    9   12  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         27
 DNEB run yielded 2 true transition state(s) time=  46.09
 isnewts> transition state is the same as number        6 energy=     -441.4219431290
 tryconnect> Will not repeat search for TS      2 same as TS      6

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1303 steps. Energy=    -446.4477589       time=      13.53
 Minus side of path:                    1444 steps. Energy=    -443.2800136       time=      15.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.4477589  4.7477         -441.7000180  1.5800         -443.2800136  22.283  20.354   9.177  23.755
        Known (#1)                                              Known (#10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     857.09    
 decide> The unconnected minima in the chain and their distances are:
     2        7.50     8     8        2.12     4 
 

 tryconnect> Interpolation for minima 2_F and 8_U 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=   205
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     40 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     65 steps, energy/image=    -434.7981547     RMS=.6241901696     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      2     8 dist=   9.648     Attempts, images and iterations=     1    22   770
 lbfgs> Final DNEB force constant      47.64941469    
 Double-ended search iterations= 770 RMS= 0.6622 Dev= 4.88% S= 12.28 time= 126.01
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  28.60
 isnewts> transition state is the same as number        3 energy=     -439.7461196903
 tryconnect> Will not repeat search for TS      1 same as TS      3

 tryconnect> Interpolation for minima 4_S 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=   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=    -441.0150248     RMS=.2432101923E-01 images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      4     8 dist=   2.211     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0162 Dev= 0.59% S= 2.13 time= 1.06
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=  19.58

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1228 steps. Energy=    -445.4393334       time=      12.47
 Minus side of path:                    1297 steps. Energy=    -445.5370562       time=      13.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.4393334 0.60373E-02     -445.4332960 0.10376         -445.5370562   2.145   2.123   6.390  34.114
        Known (#4)                                              Known (#8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     910.26    
 decide> The unconnected minima in the chain and their distances are:
     2        9.68     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=   198
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     63 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     88 steps, energy/image=    -433.4744346     RMS=1.183831067     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   12.78     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.4693 Dev= 0.17% S= 12.77 time= 2.37
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):         40
 DNEB run yielded 2 true transition state(s) time=  60.21
 isnewts> transition state is the same as number        7 energy=     -438.5905430541
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       10 energy=     -441.5666431143
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1322 steps. Energy=    -445.2303439       time=      13.86
 Minus side of path:                    1275 steps. Energy=    -444.8146936       time=      13.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.2303439  6.6398         -438.5905431  6.2242         -444.8146936  15.141   9.891  10.436  20.889
        Known (#11)                                             Known (#2)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1732 steps. Energy=    -446.3369933       time=      20.58
 Minus side of path:                    1266 steps. Energy=    -443.2800136       time=      13.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.3369933  4.7704         -441.5666431  1.7134         -443.2800136  23.101  22.039   8.570  25.436
        Known (#9)                                              Known (#10)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1412.3    
 decide> The unconnected minima in the chain and their distances are:
    11        8.90     3 
 

 tryconnect> Interpolation for minima 3_S and 11_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=   204
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     91 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    116 steps, energy/image=    -438.2171337     RMS=1.424126700     images=  15
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      3    11 dist=   14.39     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 805 RMS= 0.0642 Dev= 5.86% S= 15.46 time= 137.86
 Following    2 images are candidates for TS:    9   17  
 Converged to TS (number of iterations):         30
 Converged to TS (number of iterations):         39
 DNEB run yielded 2 true transition state(s) time=  56.47
 isnewts> transition state is the same as number       10 energy=     -441.5666431104
 tryconnect> Will not repeat search for TS      1 same as TS     10

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1296 steps. Energy=    -446.3369933       time=      13.42
 Minus side of path:                    1400 steps. Energy=    -445.2303439       time=      15.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.3369933  3.4759         -442.8611301  2.3692         -445.2303439  19.374  15.904   4.840  45.042
        Known (#9)                                              Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  11     -446.4477589  4.7477        -441.7000180  1.5800        -443.2800136  22.283  20.354   9.177  23.755
   6     -443.2800136  1.8581        -441.4219431  4.9151        -446.3369933  25.379  22.017   8.575  25.421
  15     -446.3369933  3.4759        -442.8611301  2.3692        -445.2303439  19.374  15.904   4.840  45.042
   7     -445.2303439  6.6398        -438.5905430  6.2242        -444.8146936  15.141   9.891  10.429  20.903

 Number of TS in the path       =      4
 Number of cycles               =      9

 Elapsed time=                              1733.13
 OPTIM> # of energy calls=                         30 time=           0.22 %=  0.0
 OPTIM> # of energy+gradient calls=            158063 time=        1168.33 %= 67.4
 OPTIM> # of energy+gradient+Hessian calls=       727 time=         205.19 %= 11.8
