
 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)@comp33.ch.
                 Created on  5/28/12 at 12: 3:33 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=    -289.4651154     RMS force=    0.8967195661E-06
 OPTIM> Final energy  =    -287.8593187     RMS force=    0.8414573566E-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=     25128.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.29     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 2_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      153.6741246    
 Double-ended search iterations= 280 RMS= 24.8288 Dev= 24.53% S= 43.01 time= 1.28
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=   1.54

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     555 steps. Energy=    -293.5739354       time=       0.47
 Minus side of path:                     504 steps. Energy=    -289.2609207       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5739354  4.4626         -289.1112854 0.14964         -289.2609207  13.269  11.632   3.111  25.393
        *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      3 steps with      2 missing connections, weight=     11807.    
 decide> The unconnected minima in the chain and their distances are:
     2       21.92     4     3       10.84     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 4_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      77.61587555    
 Double-ended search iterations= 228 RMS= 18.1727 Dev= 22.76% S= 34.57 time= 0.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     514 steps. Energy=    -287.7640401       time=       0.41
 Minus side of path:                     551 steps. Energy=    -285.3647260       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.7640401  4.3149         -283.4491053  1.9156         -285.3647260  10.943   9.137   3.154  25.049
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.6928 Dev= 0.98% S= 11.06 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.73

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     520 steps. Energy=    -290.7277206       time=       0.44
 Minus side of path:                     535 steps. Energy=    -289.5409463       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7277206  3.8062         -286.9214784  2.6195         -289.5409463  12.155  10.832   5.644  13.998
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=     3807.5    
 decide> The unconnected minima in the chain and their distances are:
     2        5.42     5     6       13.90     4     3        8.62     7     8        6.86     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.3936 Dev= 0.69% S= 5.54 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   0.58

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     496 steps. Energy=    -288.7474237       time=       0.39
 Minus side of path:                     459 steps. Energy=    -287.7640401       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.7474237  1.0726         -287.6748212 0.89219E-01     -287.7640401   3.655   3.555   4.156  19.007
        *NEW* (Placed in 9)                                     Known (#5)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 4_U and 6_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 140 RMS= 18.9132 Dev= 39.66% S= 35.36 time= 0.33
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   1.65

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     612 steps. Energy=    -283.1319954       time=       0.50
 Minus side of path:                     559 steps. Energy=    -284.8442384       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -283.1319954  1.5585         -281.5735300  3.2707         -284.8442384  24.835  23.223   2.368  33.357
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.2368 Dev= 0.63% S= 8.72 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.84

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     511 steps. Energy=    -288.8322820       time=       0.44
 Minus side of path:                     546 steps. Energy=    -290.7277206       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.8322820 0.16969         -288.6625930  2.0651         -290.7277206   7.763   6.629   2.355  33.551
        *NEW* (Placed in 12)                                    Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.4443 Dev= 0.52% S= 6.99 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.63

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     558 steps. Energy=    -289.5409463       time=       0.47
 Minus side of path:                     497 steps. Energy=    -289.4651154       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.5409463  1.6505         -287.8904363  1.5747         -289.4651154   7.723   6.858   4.517  17.490
        Known (#8)                                              Known (#1)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     5881.3    
 decide> The unconnected minima in the chain and their distances are:
     2        3.58     9     6       13.90     4     3        7.75    12 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.1245 Dev= 0.72% S= 3.68 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     510 steps. Energy=    -287.8593187       time=       0.41
 Minus side of path:                     509 steps. Energy=    -288.7474237       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.8593187 0.22020         -287.6391226  1.1083         -288.7474237   3.994   3.579   6.528  12.102
        Known (#2)                                              Known (#9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 4_U and 6_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 805 RMS= 1.6716 Dev= 1.38% S= 15.88 time= 10.49
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     559 steps. Energy=    -291.5927869       time=       0.46
 Minus side of path:                     524 steps. Energy=    -285.3647260       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.5927869  7.0571         -284.5356380 0.82909         -285.3647260  13.066   8.919   5.086  15.533
        *NEW* (Placed in 13)                                    Known (#6)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.2841 Dev= 0.88% S= 7.84 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.64

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     507 steps. Energy=    -288.8322820       time=       0.42
 Minus side of path:                     532 steps. Energy=    -293.5739354       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.8322820 0.21864         -288.6136462  4.9603         -293.5739354   8.743   7.750   8.974   8.803
        Known (#12)                                             Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     2677.2    
 decide> The unconnected minima in the chain and their distances are:
    13       13.89     4 
 

 tryconnect> 140-iteration DNEB run for minima 4_S and 13_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 140 RMS= 23.0743 Dev= 26.66% S= 74.17 time= 0.33
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   0.83

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     520 steps. Energy=    -289.2609207       time=       0.43
 Minus side of path:                     547 steps. Energy=    -292.0848753       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2609207  2.0250         -287.2359387  4.8489         -292.0848753  12.054   9.913   6.924  11.410
        Known (#4)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     589.01    
 decide> The unconnected minima in the chain and their distances are:
    13        8.38    14 
 

 tryconnect> 70-iteration DNEB run for minima 13_F and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 96 RMS= 18.6022 Dev= 42.64% S= 24.87 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     553 steps. Energy=    -291.5927869       time=       0.45
 Minus side of path:                     526 steps. Energy=    -285.0664936       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.5927869  8.7743         -282.8184634  2.2480         -285.0664936   7.840   6.260   5.564  14.199
        Known (#13)                                             *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     1048.8    
 decide> The unconnected minima in the chain and their distances are:
    15       10.16    14 
 

 tryconnect> 105-iteration DNEB run for minima 14_S and 15_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 145 RMS= 15.2510 Dev= 19.19% S= 19.60 time= 0.25
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         45
 Converged to TS (number of iterations):         66
 DNEB run yielded 2 true transition state(s) time=   2.09

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     517 steps. Energy=    -292.0848753       time=       0.42
 Minus side of path:                     542 steps. Energy=    -291.7802249       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0848753 0.81825         -291.2666229 0.51360         -291.7802249   6.901   5.731   8.440   9.360
        Known (#14)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     588 steps. Energy=    -291.7802249       time=       0.50
 Minus side of path:                     576 steps. Energy=    -283.6481110       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.7802249  8.9137         -282.8665433 0.78157         -283.6481110  19.672  15.432   7.703  10.256
        Known (#16)                                             *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     171.85    
 decide> The unconnected minima in the chain and their distances are:
    13        5.56    16 
 

 tryconnect> 70-iteration DNEB run for minima 13_F and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 73 RMS= 13.8713 Dev= 33.02% S= 28.62 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.62

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     522 steps. Energy=    -291.7802249       time=       0.42
 Minus side of path:                     512 steps. Energy=    -291.5927869       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.7802249 0.35185         -291.4283762 0.16441         -291.5927869   5.777   5.561   7.721  10.231
        Known (#16)                                             Known (#13)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -289.4651154  1.5747        -287.8904363  1.6505        -289.5409463   7.723   6.858   4.517  17.490
   3     -289.5409463  2.6195        -286.9214784  3.8062        -290.7277206  12.155  10.832   5.644  13.998
   6     -290.7277206  2.0651        -288.6625930 0.16969        -288.8322820   7.763   6.629   2.355  33.551
  10     -288.8322820 0.21864        -288.6136462  4.9603        -293.5739354   8.743   7.750   8.974   8.803
   1     -293.5739354  4.4626        -289.1112854 0.14964        -289.2609207  13.269  11.632   3.111  25.393
  11     -289.2609207  2.0250        -287.2359387  4.8489        -292.0848753  12.054   9.913   6.924  11.410
  13     -292.0848753 0.81825        -291.2666229 0.51360        -291.7802249   6.901   5.731   8.440   9.360
  15     -291.7802249 0.35185        -291.4283762 0.16441        -291.5927869   5.777   5.561   7.721  10.231
   9     -291.5927869  7.0571        -284.5356380 0.82909        -285.3647260  13.066   8.919   5.086  15.533
   2     -285.3647260  1.9156        -283.4491053  4.3149        -287.7640401  10.943   9.137   3.154  25.049
   4     -287.7640401 0.89219E-01    -287.6748212  1.0726        -288.7474237   3.655   3.555   4.156  19.007
   8     -288.7474237  1.1083        -287.6391226 0.22020        -287.8593187   3.994   3.579   6.528  12.102

 Number of TS in the path       =     12
 Number of cycles               =      8

 Elapsed time=                                41.62
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             49598 time=          26.57 %= 63.8
 OPTIM> # of energy+gradient+Hessian calls=       585 time=           0.62 %=  1.5
