
 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)@comp33.ch.
                 Created on  5/28/12 at 10:31:21 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=    -295.8774157     RMS force=    0.9792403930E-06
 OPTIM> Final energy  =    -292.3114752     RMS force=    0.9738680192E-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      10.81040487    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1110.5    
 decide> The unconnected minima in the chain and their distances are:
     2       10.34     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=    58
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     50 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     75 steps, energy/image=    -243.8886916     RMS=28.90912406     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   17.70     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.7554 Dev= 2.89% S= 13.17 time= 0.49
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     518 steps. Energy=    -292.3114752       time=       0.47
 Minus side of path:                     733 steps. Energy=    -297.4917962       time=       0.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3114752  3.3990         -288.9125143  8.5793         -297.4917962  26.370  24.880   2.283  34.603
        Known (#2)                                              *NEW* (Placed in 3)
 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      1 steps with      1 missing connections, weight=     2221.1    
 decide> The unconnected minima in the chain and their distances are:
     2       10.34     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=    58
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     56 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     81 steps, energy/image=    -285.4297665     RMS=1.280253815     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   14.83     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 805 RMS= 0.9167 Dev= 4.68% S= 16.24 time= 10.26
 Following    3 images are candidates for TS:    5   12   19  
 Converged to TS (number of iterations):         94
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         24
 DNEB run yielded 3 true transition state(s) time=   3.35
 isnewts> transition state is the same as number        1 energy=     -288.9125143276
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     551 steps. Energy=    -292.8047995       time=       0.47
 Minus side of path:                     533 steps. Energy=    -290.9312495       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.8047995  2.6071         -290.1976819 0.73357         -290.9312495  13.089  12.277   2.552  30.954
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    25   26 from     0.52544E-02 to     0.54118E-02 ref=    0.98274    
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     510 steps. Energy=    -292.3114752       time=       0.49
 Minus side of path:                     737 steps. Energy=    -297.4917962       time=       0.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3114752  3.3990         -288.9125143  8.5793         -297.4917962  26.375  24.885   2.284  34.591
        Known (#2)                                              Known (#3)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     492 steps. Energy=    -290.5017898       time=       0.39
 Minus side of path:                     488 steps. Energy=    -290.5017898       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5017898  14.059         -276.4427244  14.059         -290.5017898   7.506   2.441  39.305   2.010
        *NEW* (Placed in 6)                                     Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     2250.6    
 decide> The unconnected minima in the chain and their distances are:
     2        5.50     6     6       12.76     1 
 

 tryconnect> Interpolation for minima 2_F and 6_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=    71
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     29 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     54 steps, energy/image=    -257.8117492     RMS=16.99546142     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   13.68     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 140 RMS= 0.4894 Dev= 5.58% S= 6.99 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.86

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     491 steps. Energy=    -292.3114752       time=       0.39
 Minus side of path:                     518 steps. Energy=    -289.2297136       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3114752  3.6903         -288.6211893 0.60852         -289.2297136   6.402   4.783  20.068   3.937
        Known (#2)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 6_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=    47
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     60 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     85 steps, energy/image=    -215.8045724     RMS=37.71343048     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   19.70     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.4747 Dev= 1.79% S= 14.54 time= 0.48
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   1.30

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     494 steps. Energy=    -291.1380397       time=       0.40
 Minus side of path:                     514 steps. Energy=    -290.5017898       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1380397 0.97913         -290.1589108 0.34288         -290.5017898   6.628   5.933   4.004  19.731
        *NEW* (Placed in 8)                                     Known (#6)
 checkperc> Increasing con cutoff atoms    11   13 from     0.29993E-01 to     0.30378E-01 ref=     2.4159    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1558.8    
 decide> The unconnected minima in the chain and their distances are:
     7       11.58     1 
 

 tryconnect> Interpolation for minima 1_S and 7_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    50
 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=    -248.9020897     RMS=28.49546674     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   18.18     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 175 RMS= 0.5493 Dev= 0.61% S= 12.66 time= 0.48
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=   1.85

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     511 steps. Energy=    -289.0755326       time=       0.42
 Minus side of path:                     614 steps. Energy=    -293.3019628       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0755326 0.11150         -288.9640356  4.3379         -293.3019628   8.091   6.687   2.661  29.692
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms     5    9 from     0.75336E-01 to     0.75570E-01 ref=     2.5196    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1160.5    
 decide> The unconnected minima in the chain and their distances are:
     7        7.88    10    10        8.74     1 
 

 tryconnect> Interpolation for minima 7_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=    66
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -274.8637884     RMS=13.86380019     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      7    10 dist=   14.88     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.4607 Dev= 3.54% S= 8.53 time= 0.31
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   1.00

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     540 steps. Energy=    -292.4490550       time=       0.46
 Minus side of path:                     577 steps. Energy=    -289.6569269       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4490550  2.8693         -289.5797960 0.77131E-01     -289.6569269   7.504   6.901   4.529  17.442
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms    49   50 from     0.61292E-02 to     0.62563E-02 ref=    0.98332    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S 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=    66
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     44 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     69 steps, energy/image=    -251.7816967     RMS=26.37290975     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      1    10 dist=   18.07     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 175 RMS= 0.1845 Dev= 1.65% S= 9.33 time= 0.49
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     491 steps. Energy=    -293.5892183       time=       0.44
 Minus side of path:                     514 steps. Energy=    -293.3019628       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5892183 0.50853         -293.0806839 0.22128         -293.3019628   4.729   4.380   6.156  12.834
        *NEW* (Placed in 13)                                    Known (#10)
 checkperc> Increasing con cutoff atoms    48   49 from     0.26009E-01 to     0.31829E-01 ref=     2.2045    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     1282.3    
 decide> The unconnected minima in the chain and their distances are:
     7        5.46    12    12        7.70    10    13        8.70     1 
 

 tryconnect> Interpolation for minima 7_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=    76
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -280.2045174     RMS=10.66295802     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      7    12 dist=   13.11     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 105 RMS= 0.1428 Dev= 1.22% S= 5.65 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.61

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     579 steps. Energy=    -289.6569269       time=       0.50
 Minus side of path:                     507 steps. Energy=    -289.2297136       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.6569269 0.46337         -289.1935573 0.36156E-01     -289.2297136   5.724   5.459  15.208   5.195
        Known (#12)                                             Known (#7)
 Unconnected minimum 12 found its way to F set.

 tryconnect> Interpolation for minima 10_U and 12_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=    68
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -272.5703152     RMS=17.30488650     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima     10    12 dist=   14.73     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 2.9192 Dev= 3.11% S= 8.58 time= 0.31
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.94
 isnewts> transition state is the same as number        8 energy=     -289.5797960411
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     513 steps. Energy=    -292.4490550       time=       0.44
 Minus side of path:                     569 steps. Energy=    -289.6569269       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4490550  2.8693         -289.5797960 0.77131E-01     -289.6569269   7.504   6.901   4.533  17.427
        Known (#11)                                             Known (#12)
 Alternative path found between members of the F set.

 tryconnect> Interpolation for minima 1_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=    65
 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=    -279.4011457     RMS=15.24450326     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      1    13 dist=   15.48     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.2627 Dev= 0.73% S= 8.97 time= 0.31
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.58

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     613 steps. Energy=    -295.8774157       time=       0.54
 Minus side of path:                     480 steps. Energy=    -293.5892183       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8774157  2.4079         -293.4694979 0.11972         -293.5892183   8.980   8.705   6.647  11.885
        Known (#1)                                              Known (#13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     571.15    
 decide> The unconnected minima in the chain and their distances are:
    11        8.29    10 
 

 tryconnect> Interpolation for minima 10_S 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=    60
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     27 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -272.4030145     RMS=14.05783349     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima     10    11 dist=   15.89     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.3203 Dev= 1.05% S= 8.69 time= 0.31
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     470 steps. Energy=    -292.4490550       time=       0.37
 Minus side of path:                     517 steps. Energy=    -297.5208981       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4490550 0.11571         -292.3333499  5.1875         -297.5208981   5.562   5.193   4.220  18.721
        Known (#11)                                             *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     220.60    
 decide> The unconnected minima in the chain and their distances are:
    14        6.04    10 
 

 tryconnect> Interpolation for minima 10_S and 14_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=    74
 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=    -287.4625360     RMS=7.165128232     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima     10    14 dist=   13.60     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.5133 Dev= 1.46% S= 6.12 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.48

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     517 steps. Energy=    -297.5208981       time=       0.42
 Minus side of path:                     493 steps. Energy=    -293.3019628       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5208981  4.2569         -293.2640029 0.37960E-01     -293.3019628   6.131   6.036   8.877   8.899
        Known (#14)                                             Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  12     -295.8774157  2.4079        -293.4694979 0.11972        -293.5892183   8.980   8.705   6.647  11.885
   9     -293.5892183 0.50853        -293.0806839 0.22128        -293.3019628   4.729   4.380   6.156  12.834
  14     -293.3019628 0.37960E-01    -293.2640029  4.2569        -297.5208981   6.131   6.036   8.877   8.899
  13     -297.5208981  5.1875        -292.3333499 0.11571        -292.4490550   5.562   5.193   4.220  18.721
   8     -292.4490550  2.8693        -289.5797960 0.77131E-01    -289.6569269   7.504   6.901   4.529  17.442
  10     -289.6569269 0.46337        -289.1935573 0.36156E-01    -289.2297136   5.724   5.459  15.208   5.195
   5     -289.2297136 0.60852        -288.6211893  3.6903        -292.3114752   6.402   4.783  20.068   3.937

 Number of TS in the path       =      7
 Number of cycles               =      8

 Elapsed time=                                43.45
 OPTIM> # of energy calls=                         24 time=           0.01 %=  0.0
 OPTIM> # of energy+gradient calls=             50057 time=          26.12 %= 60.1
 OPTIM> # of energy+gradient+Hessian calls=       558 time=           0.59 %=  1.4
