
 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> Number of atoms (or variables)  determined as     79
 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=     8
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp32.ch.
                 Created on  5/28/12 at 10:27:26 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> *
 RDTITL> No title read.

      ***** LEVEL  1 WARNING FROM <RDTITL> *****
      ***** Title expected.
      ******************************************
      BOMLEV (  0) IS NOT REACHED. WRNLEV IS  5

  
 CHARMM>    BOMLev -5
 MISCOM> Setting BOMLev < -2 is NOT a good idea.
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 2
 Parameter: 0 <- "/HOME/BS360/C31A2-SAT39/TOPPAR"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp::
 OPNLGU> Unit  1 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp
 MAINIO> Residue topology file being read from unit   1.
 TITLE> * TOPOLOGY FILE FOR PROTEINS USING EXPLICIT HYDROGEN ATOMS: VERSION 19
 TITLE> * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * ALSO, TOPOLOGY FOR D-PROLINE (DPR) RESIDUE WAS ADDED.
 TITLE> * * T. LAZARIDIS: HERE THE IONIC SIDECHAINS AND TERMINI ARE NEUTRALIZED
 TITLE> * ALSO, A NEW ATOM TYPE HAS BEEN ADDED, CR, FOR 4-BONDED CARBON IN
 TITLE> * AROMATICS AND ARGININE. MODIFICATIONS ARE MARKED BY TL
 TITLE> *
 VCLOSE: Closing unit    1 with status "KEEP"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp::
 OPNLGU> Unit  2 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp

          PARAMETER FILE BEING READ FROM UNIT  2
 TITLE> * - PARAMETER FILE PARAM19 * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * * PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974)
 TITLE> * TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976)
 TITLE> * JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1
 TITLE> *
 VCLOSE: Closing unit    2 with status "KEEP"
 MAINIO> Sequence information being read from unit   5.
 RDTITL> *

          RESIDUE SEQUENCE --     7 RESIDUES
          GLY ASN ASN GLN GLN ASN TYR 
 THE PATCH 'NTER' WILL BE USED FOR THE FIRST RESIDUE
 THE PATCH 'CTER' WILL BE USED FOR THE LAST  RESIDUE
 GENPSF> Segment   1 has been generated. Its identifier is SEG1.
 PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared.
 PSFSUM> Summary of the structure file counters :
         Number of segments      =        1   Number of residues   =        7
         Number of atoms         =       79   Number of groups     =       33
         Number of bonds         =       79   Number of angles     =      113
         Number of dihedrals     =       48   Number of impropers  =       37
         Number of cross-terms   =        0
         Number of HB acceptors  =       14   Number of HB donors  =       20
         Number of NB exclusions =        3   Total charge =    0.00000
 VOPEN> Attempting to open::input.crd::
 OPNLGU> Unit 20 opened for READONLY access to input.crd
          SPATIAL COORDINATES BEING READ FROM UNIT 20
 TITLE> 79
 VCLOSE: Closing unit   20 with status "KEEP"

 NONBOND OPTION FLAGS: 
     ELEC     VDW      GROUps   RDIElec  SWITch   VGROup   VSWItch 
     BYGRoup  NOEXtnd  NOEWald 
 CUTNB  = 15.000 CTEXNB =999.000 CTONNB =  7.000 CTOFNB =  9.000
 WMIN   =  1.500 WRNMXD =  0.500 E14FAC =  0.400 EPS    =  1.000
 NBXMOD =      5
 There are        0 atom  pairs and        0 atom  exclusions.
 There are        0 group pairs and        0 group exclusions.
 <MAKINB> with mode   5 found    195 exclusions and    129 interactions(1-4)
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/solvpar.inp::
 OPNLGU> Unit 30 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/solvpar.inp
 NBOND           79
 NTHETA          113
 NPHI           48

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           14
 chsetdihe> NOMEGAC            6
 chsetdihe> NSIDECHAIN           15
 chsetdihe> NCHIRAL            6

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            14
 chsetdihe> NOMEGACTOT=             6
 chsetdihe> NSIDECHAINTOT=            15
 chsetdihe> NCHIRALTOT=             6

 chsetdihe>            29  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1      79

 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>  237 Cartesian coordinates will be optimised for   79 CHARMM 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=    -293.1876483     RMS force=    0.9356898926E-06
 OPTIM> Final energy  =    -294.4042368     RMS force=    0.8876141056E-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      21.70347779    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     5741.2    
 decide> The unconnected minima in the chain and their distances are:
     2       17.88     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=    29
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    164 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    189 steps, energy/image=    -269.3528694     RMS=1.862682021     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   24.93     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.4381 Dev= 1.25% S= 23.79 time= 1.00
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   1.02

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     515 steps. Energy=    -288.6470761       time=       0.42
 Minus side of path:                     533 steps. Energy=    -290.6586499       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.6470761  2.3972         -286.2498917  4.4088         -290.6586499  14.084  11.260   4.167  18.960
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    26   27 from     0.10725E-01 to     0.15600E-01 ref=     1.7257    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     3917.4    
 decide> The unconnected minima in the chain and their distances are:
     2        8.03     3     4       15.02     1 
 

 tryconnect> Interpolation for minima 2_F and 3_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=    73
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     73 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     98 steps, energy/image=    -285.9038290     RMS=.5728674641     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   12.47     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 2.3491 Dev= 6.89% S= 9.47 time= 0.18
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.77

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     603 steps. Energy=    -294.4042368       time=       0.52
 Minus side of path:                     498 steps. Energy=    -294.4042368       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.4042368  9.6263         -284.7779778  9.6263         -294.4042368  10.708   1.168   1.498  52.741
        Known (#2)                                              Known (#2)
 Alternative path found between members of the 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=    29
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    109 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    134 steps, energy/image=    -169.1983685     RMS=41.91613912     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   23.58     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.3064 Dev= 2.55% S= 19.04 time= 1.01
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   1.23

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     492 steps. Energy=    -288.5726369       time=       0.40
 Minus side of path:                     488 steps. Energy=    -288.6470761       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.5726369 0.32315E-01     -288.5403216 0.10675         -288.6470761   3.686   2.868   7.429  10.634
        *NEW* (Placed in 5)                                     Known (#3)
 checkperc> Increasing con cutoff atoms    35   39 from     0.21491E-01 to     0.25181E-01 ref=     1.9768    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     5532.8    
 decide> The unconnected minima in the chain and their distances are:
     2        6.97     5     5       17.30     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=    72
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     57 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     82 steps, energy/image=    -287.3593645     RMS=1.342235347     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   10.96     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 1.1607 Dev= 0.98% S= 8.11 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        130
 DNEB run yielded 1 true transition state(s) time=   2.62

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     502 steps. Energy=    -294.4042368       time=       0.40
 Minus side of path:                     469 steps. Energy=    -286.0540629       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.4042368  8.4418         -285.9624646 0.91598E-01     -286.0540629   6.729   6.702   2.131  37.072
        Known (#2)                                              *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    29   30 from     0.19698E-01 to     0.20883E-01 ref=     2.2437    
 checkperc> Increasing con cutoff atoms    29   32 from     0.83802E-01 to     0.86034E-01 ref=     2.7965    
 checkperc> Increasing con cutoff atoms    69   71 from     0.60420E-02 to     0.68797E-02 ref=     2.3924    
 checkperc> Increasing con cutoff atoms    69   76 from     0.75446E-01 to     0.80440E-01 ref=     4.5191    
 checkperc> Increasing con cutoff atoms    70   73 from     0.57597E-02 to     0.65925E-02 ref=     2.7639    
 checkperc> Increasing con cutoff atoms    74   76 from     0.36944E-01 to     0.40613E-01 ref=     1.9243    
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    33
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     92 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    117 steps, energy/image=    -219.3081191     RMS=31.07524601     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   24.49     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 245 RMS= 0.4940 Dev= 3.57% S= 21.21 time= 1.00
 Following    2 images are candidates for TS:    2    7  
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):         51
 DNEB run yielded 2 true transition state(s) time=   1.82
 isnewts> transition state is the same as number        3 energy=     -288.5403215967
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     483 steps. Energy=    -293.1876483       time=       0.39
 Minus side of path:                     429 steps. Energy=    -292.5721796       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1876483 0.99229         -292.1953623 0.37682         -292.5721796   5.455   5.255   8.115   9.735
        Known (#1)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to S set.

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     507 steps. Energy=    -288.5726369       time=       0.41
 Minus side of path:                     489 steps. Energy=    -288.6470761       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.5726369 0.32315E-01     -288.5403216 0.10675         -288.6470761   3.686   2.868   7.426  10.638
        Known (#5)                                              Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     4238.4    
 decide> The unconnected minima in the chain and their distances are:
     2        6.97     5     4       15.25     7 
 

 tryconnect> Interpolation for minima 2_F and 5_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=    72
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     38 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     63 steps, energy/image=    -288.7319979     RMS=1.012576790     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   11.10     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      73.91988148    
 Double-ended search iterations= 805 RMS= 0.4971 Dev= 4.46% S= 8.84 time= 10.58
 Following    1 images are candidates for TS:   17  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   6.95

 tryconnect> Interpolation for minima 4_U and 7_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    28
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    118 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    143 steps, energy/image=    -64.81472447     RMS=81.46132712     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      4     7 dist=   24.56     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 245 RMS= 0.7755 Dev= 1.97% S= 20.44 time= 1.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   1.15

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     491 steps. Energy=    -288.9522514       time=       0.40
 Minus side of path:                     475 steps. Energy=    -290.5135575       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.9522514 0.40190         -288.5503551  1.9632         -290.5135575   7.790   7.501   2.355  33.542
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    37   38 from     0.50737E-02 to     0.52149E-02 ref=    0.98222    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     3652.9    
 decide> The unconnected minima in the chain and their distances are:
     6        8.92     5     4        3.88     9     9       14.21     1 
 

 tryconnect> Interpolation for minima 5_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=    63
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    113 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    138 steps, energy/image=    -283.2494612     RMS=1.803226544     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      5     6 dist=   11.32     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 1.0835 Dev= 1.38% S= 9.59 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.77

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     496 steps. Energy=    -295.9833561       time=       0.40
 Minus side of path:                     502 steps. Energy=    -288.5726369       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.9833561  9.0094         -286.9739146  1.5987         -288.5726369   7.419   5.538  19.434   4.065
        *NEW* (Placed in 10)                                    Known (#5)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_U 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=    76
 intlbfgs> Freezing     64 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=    -287.1092616     RMS=.2269942898     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      4     9 dist=   11.96     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 105 RMS= 4.9990 Dev= 8.57% S= 3.95 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     481 steps. Energy=    -290.5135575       time=       0.39
 Minus side of path:                     480 steps. Energy=    -290.6586499       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5135575 0.64184         -289.8717158 0.78693         -290.6586499   4.065   3.878   6.474  12.202
        Known (#9)                                              Known (#4)
 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=    27
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    144 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    169 steps, energy/image=    -275.9604452     RMS=3.735054412     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      1     9 dist=   18.62     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.6410 Dev= 0.91% S= 17.23 time= 0.51
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   4.95
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     3064.9    
 decide> The unconnected minima in the chain and their distances are:
     2        4.60    10     9       14.35     7 
 

 tryconnect> Interpolation for minima 2_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=    74
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     22 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     47 steps, energy/image=    -282.2128308     RMS=13.58476687     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      2    10 dist=   12.41     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 105 RMS= 0.4717 Dev= 2.79% S= 5.04 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   1.15

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     468 steps. Energy=    -294.3076494       time=       0.37
 Minus side of path:                     475 steps. Energy=    -294.4042368       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3076494 0.20678         -294.1008719 0.30336         -294.4042368   5.684   5.478   7.808  10.118
        *NEW* (Placed in 11)                                    Known (#2)
 Unconnected minimum 11 found its way to F set.

 tryconnect> Interpolation for minima 7_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=    22
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    148 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    173 steps, energy/image=    -275.9466357     RMS=1.670734961     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      7     9 dist=   21.86     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 210 RMS= 5.7556 Dev= 0.65% S= 16.80 time= 0.74
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         41
 Converged to TS (number of iterations):         76
 DNEB run yielded 2 true transition state(s) time=   2.52

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     461 steps. Energy=    -288.2352965       time=       0.38
 Minus side of path:                     490 steps. Energy=    -290.3469966       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.2352965 0.42644         -287.8088555  2.5381         -290.3469966   5.471   4.655   4.032  19.595
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     466 steps. Energy=    -288.6470761       time=       0.37
 Minus side of path:                     539 steps. Energy=    -295.9833561       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.6470761 0.30223E-01     -288.6168528  7.3665         -295.9833561   6.322   5.737  18.544   4.260
        Known (#3)                                              Known (#10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     2539.7    
 decide> The unconnected minima in the chain and their distances are:
     2        4.60    10     8       13.10    12    13        4.47     7 
 

 tryconnect> Interpolation for minima 2_F and 10_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=    74
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     20 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     45 steps, energy/image=    -287.2904149     RMS=5.341103349     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      2    10 dist=   13.31     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      41.16135595    
 Double-ended search iterations= 805 RMS= 0.5009 Dev= 2.40% S= 5.74 time= 10.54
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.47

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     489 steps. Energy=    -294.4042368       time=       0.39
 Minus side of path:                     465 steps. Energy=    -295.9833561       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.4042368  6.0350         -288.3692085  7.6141         -295.9833561   7.474   4.602   8.759   9.019
        Known (#2)                                              Known (#10)
 Unconnected minimum 10 found its way to F set.

 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=    45
 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=    -245.3345155     RMS=21.29858794     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      8    12 dist=   19.12     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 175 RMS= 0.8663 Dev= 2.65% S= 14.52 time= 0.52
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.92
 isnewts> transition state is the same as number        9 energy=     -289.8717157839
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     480 steps. Energy=    -290.5135575       time=       0.38
 Minus side of path:                     472 steps. Energy=    -290.6586499       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5135575 0.64184         -289.8717158 0.78693         -290.6586499   4.065   3.878   6.473  12.204
        Known (#9)                                              Known (#4)
 Alternative path found between members of the F set.

 tryconnect> Interpolation for minima 7_S and 13_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=    75
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     37 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     62 steps, energy/image=    -287.8362710     RMS=.8865896992     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      7    13 dist=   13.18     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 2.0331 Dev= 8.47% S= 4.95 time= 0.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     457 steps. Energy=    -290.3469966       time=       0.37
 Minus side of path:                     477 steps. Energy=    -292.5721796       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3469966 0.79750E-01     -290.2672463  2.3049         -292.5721796   4.970   4.473  21.563   3.664
        Known (#13)                                             Known (#7)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     2367.7    
 decide> The unconnected minima in the chain and their distances are:
     9       13.31    12 
 

 tryconnect> Interpolation for minima 9_F and 12_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=    37
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     43 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     68 steps, energy/image=    -250.0845928     RMS=16.94323532     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      9    12 dist=   19.97     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 175 RMS= 0.1800 Dev= 0.80% S= 14.23 time= 0.52
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   1.03

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     557 steps. Energy=    -291.2841727       time=       0.49
 Minus side of path:                     513 steps. Energy=    -290.3469966       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.2841727  4.1833         -287.1009048  3.2461         -290.3469966  10.708   7.933   6.358  12.426
        *NEW* (Placed in 14)                                    Known (#13)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1619.1    
 decide> The unconnected minima in the chain and their distances are:
     9       11.73    14 
 

 tryconnect> Interpolation for minima 9_F and 14_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=    43
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     43 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     68 steps, energy/image=    -267.6301692     RMS=11.33038446     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      9    14 dist=   20.13     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 210 RMS= 0.0554 Dev= 0.70% S= 11.82 time= 0.74
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.88

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     435 steps. Energy=    -291.2841727       time=       0.35
 Minus side of path:                     458 steps. Energy=    -290.5135575       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.2841727  1.9261         -289.3580697  1.1555         -290.5135575  12.755  11.740   2.625  30.095
        Known (#14)                                             Known (#9)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -293.1876483 0.99229        -292.1953623 0.37682        -292.5721796   5.455   5.255   8.115   9.735
  15     -292.5721796  2.3049        -290.2672463 0.79750E-01    -290.3469966   4.970   4.473  21.563   3.664
  16     -290.3469966  3.2461        -287.1009048  4.1833        -291.2841727  10.708   7.933   6.358  12.426
  17     -291.2841727  1.9261        -289.3580697  1.1555        -290.5135575  12.755  11.740   2.625  30.095
   9     -290.5135575 0.64184        -289.8717158 0.78693        -290.6586499   4.065   3.878   6.474  12.202
   1     -290.6586499  4.4088        -286.2498917  2.3972        -288.6470761  14.084  11.260   4.167  18.960
   3     -288.6470761 0.10675        -288.5403216 0.32315E-01    -288.5726369   3.686   2.868   7.429  10.634
   8     -288.5726369  1.5987        -286.9739146  9.0094        -295.9833561   7.419   5.538  19.434   4.065
  13     -295.9833561  7.6141        -288.3692085  6.0350        -294.4042368   7.474   4.602   8.759   9.019
   2     -294.4042368  9.6263        -284.7779778  9.6263        -294.4042368  10.708   1.168   1.498  52.741

 Number of TS in the path       =     10
 Number of cycles               =      9

 Elapsed time=                                76.54
 OPTIM> # of energy calls=                         34 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             83617 time=          45.60 %= 59.6
 OPTIM> # of energy+gradient+Hessian calls=      1320 time=           1.47 %=  1.9
