
 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    145
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     6
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)@comp31.ch.
                 Created on  5/28/12 at 12:43:33 by user: wales       

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

 RDTITL> * INPUT FILE FOR TRYPZIP 1LE1
 RDTITL> *
  
 CHARMM>    BOMLev -2
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 1
 NBOND          152
 NTHETA          223
 NPHI           88

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           24
 chsetdihe> NOMEGAC           11
 chsetdihe> NSIDECHAIN           27
 chsetdihe> NCHIRAL           13

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            24
 chsetdihe> NOMEGACTOT=            11
 chsetdihe> NSIDECHAINTOT=            27
 chsetdihe> NCHIRALTOT=            13

 chsetdihe>            51  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1     145

 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>  435 Cartesian coordinates will be optimised for  145 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=    -384.7510814     RMS force=    0.9752249555E-06
 OPTIM> Final energy  =    -384.2669700     RMS force=    0.9922251644E-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=     23009.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.44     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 2_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1942 Dev= 1.19% S= 35.24 time= 2.90
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=   7.51

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     989 steps. Energy=    -379.2425411       time=       2.69
 Minus side of path:                    1022 steps. Energy=    -379.2032097       time=       2.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2425411 0.68380         -378.5587362 0.64447         -379.2032097   8.894   8.858   4.173  34.744
        *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=     16897.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.54     4     3       21.13     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.6588 Dev= 0.31% S= 20.12 time= 1.16
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   6.64

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1013 steps. Energy=    -379.2032097       time=       3.55
 Minus side of path:                    1401 steps. Energy=    -391.8529909       time=       6.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2032097 0.73656E-01     -379.1295538  12.723         -391.8529909  42.493  40.088   1.864  77.799
        Known (#4)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 3_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 210 RMS= 0.1121 Dev= 0.49% S= 22.81 time= 1.65
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        141
 DNEB run yielded 1 true transition state(s) time=  10.51

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1182 steps. Energy=    -387.3417727       time=       4.21
 Minus side of path:                     980 steps. Energy=    -379.8648387       time=       3.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.3417727  7.4989         -379.8428231 0.22016E-01     -379.8648387  20.013  18.895   3.772  38.439
        *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      3 steps with      2 missing connections, weight=     20969.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.38     3     4       23.21     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 3_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0767 Dev= 1.00% S= 21.60 time= 1.68
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   4.03
 isnewts> transition state is the same as number        1 energy=     -378.5587362110
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1012 steps. Energy=    -379.2425411       time=       3.87
 Minus side of path:                    1022 steps. Energy=    -379.2032097       time=       3.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2425411 0.68380         -378.5587362 0.64447         -379.2032097   8.894   8.858   4.173  34.750
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 4_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 210 RMS= 0.1410 Dev= 0.55% S= 25.22 time= 1.67
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        126
 DNEB run yielded 1 true transition state(s) time=  10.88

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     933 steps. Energy=    -380.4338757       time=       3.16
 Minus side of path:                     932 steps. Energy=    -380.3832251       time=       3.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.4338757 0.62323E-01     -380.3715527 0.11672E-01     -380.3832251   1.078   1.071   6.467  22.420
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     33793.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.54     4     3       21.13     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 4_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 805 RMS= 0.0220 Dev= 4.59% S= 24.81 time= 24.29
 Following    1 images are candidates for TS:   21  
 Converged to TS (number of iterations):        215
 DNEB run yielded 1 true transition state(s) time=  24.73

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1361 steps. Energy=    -391.8529909       time=       5.69
 Minus side of path:                    1073 steps. Energy=    -382.6667835       time=       3.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8529909  11.738         -380.1152226  2.5516         -382.6667835  66.360  59.312   1.857  78.097
        Known (#5)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1070028109    
 Double-ended search iterations= 805 RMS= 0.1844 Dev= 6.57% S= 37.64 time= 24.17
 Following    1 images are candidates for TS:   18  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=  11.29
 isnewts> transition state is the same as number        5 energy=     -380.3715527170
 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:                     959 steps. Energy=    -380.4338757       time=       3.64
 Minus side of path:                     928 steps. Energy=    -380.3832251       time=       2.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.4338757 0.62323E-01     -380.3715527 0.11672E-01     -380.3832251   1.078   1.071   6.467  22.420
        Known (#8)                                              Known (#9)
 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=     41938.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.38     3     4       23.21     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 3_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 805 RMS= 0.0703 Dev= 4.92% S= 25.74 time= 24.15
 Following    2 images are candidates for TS:    7   21  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=   6.74
 isnewts> transition state is the same as number        1 energy=     -378.5587362110
 tryconnect> Will not repeat search for TS      2 same as TS      1

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1529 steps. Energy=    -392.1938277       time=       5.80
 Minus side of path:                     955 steps. Energy=    -384.2669700       time=       2.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1938277  8.3915         -383.8023118 0.46466         -384.2669700  30.203  26.887   1.990  72.869
        *NEW* (Placed in 11)                                    Known (#2)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 805 RMS= 0.1504 Dev= 3.95% S= 38.77 time= 23.63
 Following    2 images are candidates for TS:   17   22  
 Converged to TS (number of iterations):         86
 Converged to TS (number of iterations):         25
 DNEB run yielded 2 true transition state(s) time=  12.75
 isnewts> transition state is the same as number        3 energy=     -379.8428230693
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        1 energy=     -378.5587362103
 tryconnect> Will not repeat search for TS      2 same as TS      1

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1004 steps. Energy=    -379.8648387       time=       2.41
 Minus side of path:                    1187 steps. Energy=    -387.3417727       time=       3.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.8648387 0.22016E-01     -379.8428231  7.4989         -387.3417727  20.012  18.894   3.756  38.603
        Known (#7)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     46019.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.44     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 805 RMS= 0.1325 Dev= 4.43% S= 50.54 time= 24.06
 Following    3 images are candidates for TS:   11   13   20  
 Converged to TS (number of iterations):        136
 Converged to TS (number of iterations):         29
 Converged to TS (number of iterations):         20
 DNEB run yielded 3 true transition state(s) time=  20.37
 isnewts> transition state is the same as number        5 energy=     -380.3715527171
 tryconnect> Will not repeat search for TS      1 same as TS      5
 isnewts> transition state is the same as number        1 energy=     -378.5587362105
 tryconnect> Will not repeat search for TS      2 same as TS      1
 isnewts> transition state is the same as number        8 energy=     -383.8023117534
 tryconnect> Try the path again for ts      3 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:                    1560 steps. Energy=    -393.0920079       time=       5.60
 Minus side of path:                     974 steps. Energy=    -384.2669700       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.0920079  9.2897         -383.8023118 0.46466         -384.2669700  25.731  22.240   3.235  44.823
        *NEW* (Placed in 12)                                    Known (#2)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     31866.    
 decide> The unconnected minima in the chain and their distances are:
    12       31.70     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 12_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 315 RMS= 0.1477 Dev= 1.48% S= 39.99 time= 3.68
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  17.91
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     45263.    
 decide> The unconnected minima in the chain and their distances are:
    12       25.70     3     3       21.20     7     6       26.57     1 
 

 tryconnect> 245-iteration DNEB run for minima 3_U and 12_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.3510 Dev= 1.03% S= 29.62 time= 2.27
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.79
 isnewts> transition state is the same as number        1 energy=     -378.5587362110
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 210-iteration DNEB run for minima 3_U and 7_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0731 Dev= 0.32% S= 21.65 time= 1.63
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   4.92

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1144 steps. Energy=    -380.4338757       time=       3.64
 Minus side of path:                    1031 steps. Energy=    -379.2425411       time=       3.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.4338757  1.5714         -378.8624403 0.38010         -379.2425411  26.550  24.306   2.198  65.972
        Known (#8)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 6_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1368 Dev= 0.58% S= 27.70 time= 2.32
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   4.75

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1020 steps. Energy=    -387.3417727       time=       2.95
 Minus side of path:                    1235 steps. Energy=    -388.3866121       time=       6.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.3417727  5.5049         -381.8368601  6.5498         -388.3866121  31.249  21.604   2.671  54.294
        Known (#6)                                              *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     44556.    
 decide> The unconnected minima in the chain and their distances are:
    11       28.30     3     9       11.03     7    13       27.39     1 
 

 tryconnect> 280-iteration DNEB run for minima 3_U and 11_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1293 Dev= 1.10% S= 32.17 time= 3.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.88
 isnewts> transition state is the same as number        1 energy=     -378.5587362110
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 105-iteration DNEB run for minima 7_U and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 1.2988 Dev= 0.02% S= 11.09 time= 0.42
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   6.21

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1001 steps. Energy=    -380.3832251       time=       4.30
 Minus side of path:                     963 steps. Energy=    -379.8648387       time=       2.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.3832251 0.53176         -379.8514699 0.13369E-01     -379.8648387  11.254  11.035   4.951  29.288
        Known (#9)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 13_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0615 Dev= 1.52% S= 28.79 time= 3.04
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        103
 DNEB run yielded 1 true transition state(s) time=   9.93

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     986 steps. Energy=    -389.1978423       time=       2.64
 Minus side of path:                    1098 steps. Energy=    -388.8729058       time=       3.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1978423  4.0152         -385.1826395  3.6903         -388.8729058  24.188  16.786   3.145  46.102
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      3 missing connections, weight=     41924.    
 decide> The unconnected minima in the chain and their distances are:
    12       28.94     4    13       15.59    14    15       24.05     1 
 

 tryconnect> 280-iteration DNEB run for minima 4_U and 12_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.2104 Dev= 2.06% S= 34.26 time= 2.99
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   7.95
 isnewts> transition state is the same as number        2 energy=     -379.1295537786
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1319 steps. Energy=    -391.8529909       time=       4.99
 Minus side of path:                    1016 steps. Energy=    -379.2032097       time=       2.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8529909  12.723         -379.1295538 0.73656E-01     -379.2032097  42.480  40.077   1.865  77.729
        Known (#5)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 13_U and 14_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0591 Dev= 0.19% S= 15.85 time= 0.79
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   4.09

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     984 steps. Energy=    -389.1549858       time=       2.60
 Minus side of path:                     972 steps. Energy=    -388.3866121       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1549858  1.0600         -388.0949983 0.29161         -388.3866121  15.853  15.009   5.209  27.834
        *NEW* (Placed in 16)                                    Known (#13)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 15_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0653 Dev= 0.53% S= 25.04 time= 2.27
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   5.08

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1113 steps. Energy=    -388.8877249       time=       3.68
 Minus side of path:                     986 steps. Energy=    -384.7510814       time=       2.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8877249  4.1743         -384.7134708 0.37611E-01     -384.7510814  24.932  23.552   2.715  53.404
        *NEW* (Placed in 17)                                    Known (#1)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      3 missing connections, weight=     30822.    
 decide> The unconnected minima in the chain and their distances are:
    11       31.35     4    16        1.30    14    15        2.51    17 
 

 tryconnect> 315-iteration DNEB run for minima 4_U and 11_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0945 Dev= 2.86% S= 36.78 time= 3.84
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        115
 DNEB run yielded 1 true transition state(s) time=  15.14
 isnewts> transition state is the same as number        2 energy=     -379.1295537786
 tryconnect> Will not repeat search for TS      1 same as TS      2

 tryconnect> 70-iteration DNEB run for minima 14_U and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0215 Dev= 0.25% S= 1.30 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.76

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     893 steps. Energy=    -389.1549858       time=       2.06
 Minus side of path:                     919 steps. Energy=    -389.1978423       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1549858 0.35496E-02     -389.1514363 0.46406E-01     -389.1978423   1.301   1.299   4.120  35.198
        Known (#16)                                             Known (#14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 15_U and 17_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0237 Dev= 0.63% S= 2.51 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.84

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     944 steps. Energy=    -388.8877249       time=       2.16
 Minus side of path:                     925 steps. Energy=    -388.8729058       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8877249 0.64029E-01     -388.8236955 0.49210E-01     -388.8729058   2.534   2.509   2.299  63.075
        Known (#17)                                             Known (#15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 17 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     32411.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.88    17 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 17_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 315 RMS= 3.8468 Dev= 0.65% S= 39.33 time= 3.66
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        197
 DNEB run yielded 1 true transition state(s) time=  15.83

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1605 steps. Energy=    -385.6327579       time=       9.86
 Minus side of path:                     934 steps. Energy=    -381.0039052       time=       3.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.6327579  4.6328         -380.9999546 0.39506E-02     -381.0039052  27.574  26.844   2.475  58.592
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 19 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     32582.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.94    15 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 15_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 315 RMS= 0.7091 Dev= 0.81% S= 39.22 time= 3.64
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   7.28

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1005 steps. Energy=    -380.3928873       time=       2.62
 Minus side of path:                    1564 steps. Energy=    -385.0089781       time=       6.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.3928873  3.4520         -376.9409126  8.0681         -385.0089781  41.894  25.858   3.341  43.406
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 21 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     20435.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.80    20    21       17.31    13 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 20_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 245 RMS= 0.4717 Dev= 1.55% S= 26.72 time= 2.31
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        103
 DNEB run yielded 1 true transition state(s) time=   9.46

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1162 steps. Energy=    -390.6417164       time=       5.93
 Minus side of path:                     967 steps. Energy=    -382.1064918       time=       3.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.6417164  8.8684         -381.7733596 0.33313         -382.1064918  33.332  31.187   1.815  79.895
        *NEW* (Placed in 22)                                    *NEW* (Placed in 23)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 13_S and 21_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 175 RMS= 0.3928 Dev= 0.99% S= 18.80 time= 1.22
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   6.39

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1041 steps. Energy=    -388.0216554       time=       2.97
 Minus side of path:                    1068 steps. Energy=    -385.7448500       time=       3.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0216554  4.0879         -383.9337055  1.8111         -385.7448500  27.897  22.188   6.215  23.332
        *NEW* (Placed in 24)                                    *NEW* (Placed in 25)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 25 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      2 missing connections, weight=     20541.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.22    23    22       20.01     5 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 23_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1615 Dev= 0.35% S= 23.85 time= 1.68
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.66

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                    1003 steps. Energy=    -382.1064918       time=       2.55
 Minus side of path:                     998 steps. Energy=    -384.2669700       time=       3.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.1064918 0.68676         -381.4197288  2.8472         -384.2669700  24.477  23.229   3.974  36.487
        Known (#23)                                             Known (#2)
 Unconnected minimum 23 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 5_S and 22_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0559 Dev= 0.78% S= 20.46 time= 1.85
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   5.59

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     976 steps. Energy=    -391.8621430       time=       3.91
 Minus side of path:                    1008 steps. Energy=    -391.8529909       time=       3.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8621430  1.6453         -390.2168724  1.6361         -391.8529909  19.338  18.444   2.105  68.873
        *NEW* (Placed in 26)                                    Known (#5)
 Unconnected minimum 26 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 26 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     11.722    
 decide> The unconnected minima in the chain and their distances are:
    22        2.27    26 
 

 tryconnect> 70-iteration DNEB run for minima 22_F and 26_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0869 Dev= 1.65% S= 2.37 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.08

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     959 steps. Energy=    -391.8621430       time=       2.83
 Minus side of path:                     959 steps. Energy=    -390.6417164       time=       3.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8621430  1.3371         -390.5250312 0.11669         -390.6417164   2.685   2.272  19.272   7.524
        Known (#26)                                             Known (#22)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  17     -384.7510814 0.37611E-01    -384.7134708  4.1743        -388.8877249  24.932  23.552   2.715  53.404
  19     -388.8877249 0.64029E-01    -388.8236955 0.49210E-01    -388.8729058   2.534   2.509   2.299  63.075
  14     -388.8729058  3.6903        -385.1826395  4.0152        -389.1978423  24.188  16.786   3.145  46.102
  18     -389.1978423 0.46406E-01    -389.1514363 0.35496E-02    -389.1549858   1.301   1.299   4.120  35.198
  16     -389.1549858  1.0600        -388.0949983 0.29161        -388.3866121  15.853  15.009   5.209  27.834
  12     -388.3866121  6.5498        -381.8368601  5.5049        -387.3417727  31.249  21.604   2.671  54.294
   3     -387.3417727  7.4989        -379.8428231 0.22016E-01    -379.8648387  20.013  18.895   3.772  38.439
  13     -379.8648387 0.13369E-01    -379.8514699 0.53176        -380.3832251  11.254  11.035   4.951  29.288
   5     -380.3832251 0.11672E-01    -380.3715527 0.62323E-01    -380.4338757   1.078   1.071   6.467  22.420
  11     -380.4338757  1.5714        -378.8624403 0.38010        -379.2425411  26.550  24.306   2.198  65.972
   1     -379.2425411 0.68380        -378.5587362 0.64447        -379.2032097   8.894   8.858   4.173  34.744
   2     -379.2032097 0.73656E-01    -379.1295538  12.723        -391.8529909  42.493  40.088   1.864  77.799
  25     -391.8529909  1.6361        -390.2168724  1.6453        -391.8621430  19.338  18.444   2.105  68.873
  26     -391.8621430  1.3371        -390.5250312 0.11669        -390.6417164   2.685   2.272  19.272   7.524
  22     -390.6417164  8.8684        -381.7733596 0.33313        -382.1064918  33.332  31.187   1.815  79.895
  24     -382.1064918 0.68676        -381.4197288  2.8472        -384.2669700  24.477  23.229   3.974  36.487

 Number of TS in the path       =     16
 Number of cycles               =     16

 Elapsed time=                               616.20
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            225920 time=         289.48 %= 47.0
 OPTIM> # of energy+gradient+Hessian calls=      2409 time=          11.33 %=  1.8
