
 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> 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)@comp35.ch.
                 Created on  5/28/12 at 11:59:23 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
 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> 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=    -293.9068789     RMS force=    0.9877526932E-06
 OPTIM> Final energy  =    -290.7908295     RMS force=    0.8805168139E-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 is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1909.9    
 decide> The unconnected minima in the chain and their distances are:
     2       12.41     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7012 Dev= 0.96% S= 15.46 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   1.09

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     556 steps. Energy=    -292.0702484       time=       0.50
 Minus side of path:                     593 steps. Energy=    -289.4472750       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0702484  6.1333         -285.9369868  3.5103         -289.4472750  16.807  15.229   3.147  25.106
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1071.1    
 decide> The unconnected minima in the chain and their distances are:
     2        8.55     3     3        7.64     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2422 Dev= 0.70% S= 8.66 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.64

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     492 steps. Energy=    -292.2043614       time=       0.40
 Minus side of path:                     523 steps. Energy=    -290.7908295       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2043614  2.6954         -289.5089230  1.2819         -290.7908295  10.300   8.292   2.027  38.981
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1653 Dev= 1.50% S= 9.84 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.94

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     568 steps. Energy=    -291.5044889       time=       0.50
 Minus side of path:                     467 steps. Energy=    -292.0702484       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.5044889  1.0909         -290.4136115  1.6566         -292.0702484  13.554  12.814   2.571  30.729
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     363.29    
 decide> The unconnected minima in the chain and their distances are:
     5        2.75     3     3        4.79     7     7        6.15     1 
 

 tryconnect> 70-iteration DNEB run for minima 3_U and 5_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0532 Dev= 0.07% S= 2.75 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=   0.43

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     451 steps. Energy=    -292.2043614       time=       0.36
 Minus side of path:                     448 steps. Energy=    -292.0702484       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2043614 0.18004         -292.0243213 0.45927E-01     -292.0702484   2.794   2.746   7.009  11.271
        Known (#5)                                              Known (#3)
 Unconnected minimum 3 found its way to F set.

 checkpair> Energies of the minima in the pair     3    7 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.2253 Dev= 1.50% S= 7.47 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   0.92

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     530 steps. Energy=    -291.5044889       time=       0.43
 Minus side of path:                     510 steps. Energy=    -292.0702484       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.5044889 0.82680         -290.6776876  1.3926         -292.0702484  13.169  12.845   2.628  30.063
        *NEW* (Placed in 8)                                     Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3340 Dev= 0.57% S= 6.44 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.86
 isnewts> transition state is the same as number        3 energy=     -290.4136114622
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     598 steps. Energy=    -291.5044889       time=       0.52
 Minus side of path:                     507 steps. Energy=    -292.0702484       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.5044889  1.0909         -290.4136115  1.6566         -292.0702484  13.557  12.818   2.553  30.941
        Known (#6)                                              Known (#7)
 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=     580.23    
 decide> The unconnected minima in the chain and their distances are:
     5        8.34     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 5_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2363 Dev= 2.23% S= 10.37 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.89
 isnewts> transition state is the same as number        3 energy=     -290.4136114623
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     626.76    
 decide> The unconnected minima in the chain and their distances are:
     5        5.45     7     7        6.15     1 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.0712 Dev= 1.69% S= 7.53 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   0.94
 isnewts> transition state is the same as number        5 energy=     -290.6776876175
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     533 steps. Energy=    -291.5044889       time=       0.44
 Minus side of path:                     492 steps. Energy=    -292.0702484       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.5044889 0.82680         -290.6776876  1.3926         -292.0702484  13.169  12.845   2.627  30.076
        Known (#8)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 490-iteration DNEB run for minima 1_S and 7_U using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 490 RMS= 0.0632 Dev= 4.98% S= 9.68 time= 4.04
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   0.55
 isnewts> transition state is the same as number        3 energy=     -290.4136114623
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     891.69    
 decide> The unconnected minima in the chain and their distances are:
     3        7.64     1 
 

 tryconnect> 595-iteration DNEB run for minima 1_S and 3_F using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 595 RMS= 0.2204 Dev= 1.44% S= 14.18 time= 5.96
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.83

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     490 steps. Energy=    -292.8916149       time=       0.40
 Minus side of path:                     617 steps. Energy=    -291.5044889       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.8916149  4.4309         -288.4606806  3.0438         -291.5044889  17.089  12.994   3.839  20.580
        *NEW* (Placed in 9)                                     Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     917.52    
 decide> The unconnected minima in the chain and their distances are:
     3        4.79     7     7        6.15     1 
 

 checkpair> Energies of the minima in the pair     3    7 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 3_F and 7_U using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 385 RMS= 0.0979 Dev= 2.18% S= 10.73 time= 2.71
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):         12
 Converged to TS (number of iterations):         32
 DNEB run yielded 2 true transition state(s) time=   1.20
 isnewts> transition state is the same as number        5 energy=     -290.6776876175
 tryconnect> Will not repeat search for TS      2 same as TS      5

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     563 steps. Energy=    -291.5044889       time=       0.48
 Minus side of path:                     472 steps. Energy=    -292.0702484       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.5044889  1.0909         -290.4136115  1.6566         -292.0702484  13.554  12.814   2.571  30.730
        Known (#8)                                              Known (#3)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 7_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 805 RMS= 1.8592 Dev= 4.50% S= 9.69 time= 10.86
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   0.59
 isnewts> transition state is the same as number        3 energy=     -290.4136114623
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1160.5    
 decide> The unconnected minima in the chain and their distances are:
     5        8.34     1 
 

 tryconnect> 665-iteration DNEB run for minima 1_S and 5_F using 19 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      18.85649142    
 Double-ended search iterations= 665 RMS= 0.4397 Dev= 6.65% S= 19.14 time= 7.47
 Following    3 images are candidates for TS:    7   12   16  
 Converged to TS (number of iterations):         27
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         48
 DNEB run yielded 3 true transition state(s) time=   2.22
 isnewts> transition state is the same as number        8 energy=     -288.4606805729
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     622 steps. Energy=    -291.5044889       time=       0.54
 Minus side of path:                     512 steps. Energy=    -292.8916149       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.5044889  3.0438         -288.4606806  4.4309         -292.8916149  17.090  12.994   3.844  20.554
        Known (#6)                                              Known (#9)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     606 steps. Energy=    -292.0702484       time=       0.53
 Minus side of path:                     528 steps. Energy=    -292.8916149       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0702484  3.2146         -288.8556972  4.0359         -292.8916149  12.609   9.139   7.006  11.277
        Known (#3)                                              Known (#9)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     609 steps. Energy=    -292.0702484       time=       0.54
 Minus side of path:                     480 steps. Energy=    -289.7706410       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0702484  2.3085         -289.7617409 0.89001E-02     -289.7706410  10.825  10.681   2.219  35.598
        Known (#3)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 10 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1337.5    
 decide> The unconnected minima in the chain and their distances are:
     3        7.64     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 805 RMS= 0.3408 Dev= 6.17% S= 18.80 time= 10.88
 Following    2 images are candidates for TS:    9   14  
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):         27
 DNEB run yielded 2 true transition state(s) time=   1.39
 isnewts> transition state is the same as number        8 energy=     -288.4606805730
 tryconnect> Will not repeat search for TS      1 same as TS      8
 isnewts> transition state is the same as number       11 energy=     -288.8556972494
 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:                     839 steps. Energy=    -292.0702484       time=       0.86
 Minus side of path:                     565 steps. Energy=    -292.8916149       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0702484  3.2146         -288.8556972  4.0359         -292.8916149  32.603  27.600   2.166  36.471
        Known (#3)                                              Known (#9)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 10 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1580.9    
 decide> The unconnected minima in the chain and their distances are:
     6       11.65     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 6_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1658 Dev= 0.13% S= 11.88 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.91

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     505 steps. Energy=    -293.9068789       time=       0.42
 Minus side of path:                     570 steps. Energy=    -291.5044889       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9068789  2.9194         -290.9875012 0.51699         -291.5044889  12.611  11.655   2.147  36.796
        Known (#1)                                              Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  14     -293.9068789  2.9194        -290.9875012 0.51699        -291.5044889  12.611  11.655   2.147  36.796
   3     -291.5044889  1.0909        -290.4136115  1.6566        -292.0702484  13.554  12.814   2.571  30.729
   5     -292.0702484  1.3926        -290.6776876 0.82680        -291.5044889  13.169  12.845   2.628  30.063
   9     -291.5044889  1.0909        -290.4136115  1.6566        -292.0702484  13.554  12.814   2.571  30.730
   4     -292.0702484 0.45927E-01    -292.0243213 0.18004        -292.2043614   2.794   2.746   7.009  11.271
   2     -292.2043614  2.6954        -289.5089230  1.2819        -290.7908295  10.300   8.292   2.027  38.981

 Number of TS in the path       =      6
 Number of cycles               =     10

 Elapsed time=                                71.07
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             97921 time=          54.45 %= 76.6
 OPTIM> # of energy+gradient+Hessian calls=       639 time=           0.72 %=  1.0
