
 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)@comp35.ch.
                 Created on  5/28/12 at 12:40:21 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=    -394.1455389     RMS force=    0.9094437648E-06
 OPTIM> Final energy  =    -386.2961324     RMS force=    0.9288106084E-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=     31375.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.54     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 2_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0629 Dev= 1.60% S= 35.41 time= 4.30
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   5.38

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     950 steps. Energy=    -386.3634860       time=       3.15
 Minus side of path:                    1161 steps. Energy=    -391.6898575       time=       4.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.3634860 0.59301         -385.7704785  5.9194         -391.6898575  21.967  19.282   1.997  72.618
        *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=     19841.    
 decide> The unconnected minima in the chain and their distances are:
     2        2.24     3     4       27.07     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= 0.0100 Dev= 0.02% S= 2.24 time= 0.21
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.31

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     929 steps. Energy=    -386.3634860       time=       3.16
 Minus side of path:                     876 steps. Energy=    -386.2961324       time=       3.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.3634860 0.68166E-01     -386.2953203 0.81214E-03     -386.2961324   2.240   2.237   3.563  40.691
        Known (#3)                                              Known (#2)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 4_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0824 Dev= 0.84% S= 31.53 time= 3.33
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.79

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     949 steps. Energy=    -393.2137112       time=       3.17
 Minus side of path:                    1001 steps. Energy=    -394.1455389       time=       3.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.2137112  4.2033         -389.0104323  5.1351         -394.1455389  26.612  17.590   9.161  15.828
        *NEW* (Placed in 5)                                     Known (#1)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     6312.2    
 decide> The unconnected minima in the chain and their distances are:
     4       18.48     5 
 

 tryconnect> 175-iteration DNEB run for minima 4_F and 5_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 2.4017 Dev= 0.15% S= 18.93 time= 1.36
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.89

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     951 steps. Energy=    -393.4543733       time=       3.56
 Minus side of path:                     928 steps. Energy=    -391.6898575       time=       3.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.4543733  3.6350         -389.8193486  1.8705         -391.6898575  12.574  11.232   3.037  47.737
        *NEW* (Placed in 6)                                     Known (#4)
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1626.5    
 decide> The unconnected minima in the chain and their distances are:
     6       11.76     5 
 

 tryconnect> 105-iteration DNEB run for minima 5_S and 6_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 3.7271 Dev= 0.17% S= 11.98 time= 0.48
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   5.76

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     955 steps. Energy=    -394.0263727       time=       2.41
 Minus side of path:                    1042 steps. Energy=    -394.0293264       time=       4.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.0263727 0.60574         -393.4206351 0.60869         -394.0293264  20.962  17.628   2.778  52.204
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     3242.8    
 decide> The unconnected minima in the chain and their distances are:
     6        6.14     7     8       14.44     5 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4367 Dev= 0.13% S= 6.21 time= 0.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        143
 DNEB run yielded 1 true transition state(s) time=  13.20

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     995 steps. Energy=    -395.0993779       time=       3.58
 Minus side of path:                    1124 steps. Energy=    -395.2316802       time=       4.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0993779 0.42498         -394.6744006 0.55728         -395.2316802  13.669  13.286   3.945  36.753
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 5_S and 8_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0792 Dev= 0.04% S= 14.68 time= 0.85
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.57

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     926 steps. Energy=    -393.6713289       time=       3.19
 Minus side of path:                    1042 steps. Energy=    -394.1615709       time=       3.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.6713289 0.57211         -393.0992161  1.0624         -394.1615709  19.261  17.256   3.692  39.277
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      4 missing connections, weight=     311.81    
 decide> The unconnected minima in the chain and their distances are:
     6        5.63    10    10        4.05     7     8        1.42    12    11        4.00     5 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.3816 Dev= 0.20% S= 5.77 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.47

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     936 steps. Energy=    -395.2316802       time=       2.55
 Minus side of path:                     811 steps. Energy=    -394.8625192       time=       2.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.2316802 0.40654         -394.8251364 0.37383E-01     -394.8625192   5.189   5.079  14.175  10.229
        Known (#10)                                             *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4158 Dev= 0.22% S= 4.10 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.34

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     896 steps. Energy=    -394.0263727       time=       2.38
 Minus side of path:                     905 steps. Energy=    -395.2316802       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.0263727 0.63537E-01     -393.9628359  1.2688         -395.2316802   4.191   4.046   2.889  50.185
        Known (#7)                                              Known (#10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0284 Dev= 0.06% S= 1.43 time= 0.21
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   4.62

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     907 steps. Energy=    -394.1615709       time=       3.17
 Minus side of path:                     912 steps. Energy=    -394.2377114       time=       2.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.1615709 0.90696E-01     -394.0708749 0.16684         -394.2377114   6.523   6.099   3.262  44.446
        Known (#12)                                             *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1326 Dev= 0.09% S= 4.04 time= 0.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   4.50

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     887 steps. Energy=    -393.2137112       time=       3.11
 Minus side of path:                     928 steps. Energy=    -393.6713289       time=       3.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.2137112 0.50773E-01     -393.1629377 0.50839         -393.6713289   4.386   3.998  17.972   8.068
        Known (#5)                                              Known (#11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     46.117    
 decide> The unconnected minima in the chain and their distances are:
     6        3.43    13     8        1.42    12 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1521 Dev= 0.18% S= 3.47 time= 0.22
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.13

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     917 steps. Energy=    -394.8625192       time=       2.19
 Minus side of path:                     885 steps. Energy=    -393.4543733       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.8625192  1.4092         -393.4533267 0.10466E-02     -393.4543733   3.547   3.432   3.699  39.200
        Known (#13)                                             Known (#6)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 8_F and 12_S using 3 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0900 Dev= 0.41% S= 1.46 time= 0.47
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   5.01
 isnewts> transition state is the same as number       10 energy=     -394.0708748594
 tryconnect> Try the path again for ts      1 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:                     909 steps. Energy=    -394.1615709       time=       2.84
 Minus side of path:                     872 steps. Energy=    -394.2377114       time=       2.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.1615709 0.90696E-01     -394.0708749 0.16684         -394.2377114   6.523   6.099   3.261  44.459
        Known (#12)                                             Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     8.5309    
 decide> The unconnected minima in the chain and their distances are:
     8        1.42    12 
 

 tryconnect> 210-iteration DNEB run for minima 8_F and 12_S using 6 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 210 RMS= 0.0064 Dev= 2.45% S= 1.56 time= 1.98
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   7.19
 isnewts> transition state is the same as number       10 energy=     -394.0708748594
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     287.93    
 decide> The unconnected minima in the chain and their distances are:
     8        6.60    14 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1071 Dev= 0.00% S= 6.62 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   4.26
 isnewts> transition state is the same as number       10 energy=     -394.0708748594
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     575.86    
 decide> The unconnected minima in the chain and their distances are:
     8        6.60    14 
 

 tryconnect> 525-iteration DNEB run for minima 8_F and 14_S using 15 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 525 RMS= 0.0068 Dev= 4.76% S= 7.63 time= 11.75
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.15
 isnewts> transition state is the same as number       10 energy=     -394.0708748593
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     863.79    
 decide> The unconnected minima in the chain and their distances are:
     8        6.60    14 
 

 tryconnect> 805-iteration DNEB run for minima 8_F and 14_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 805 RMS= 0.0071 Dev= 4.76% S= 7.52 time= 27.60
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.39
 isnewts> transition state is the same as number       10 energy=     -394.0708748594
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1014.5    
 decide> The unconnected minima in the chain and their distances are:
     9       10.05    14 
 

 tryconnect> 105-iteration DNEB run for minima 9_F and 14_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.3010 Dev= 0.06% S= 10.12 time= 0.46
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.18

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     893 steps. Energy=    -395.0993779       time=       2.80
 Minus side of path:                     849 steps. Energy=    -394.4303768       time=       2.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0993779 0.76305         -394.3363239 0.94053E-01     -394.4303768   4.314   4.213   4.452  32.570
        Known (#9)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     390.97    
 decide> The unconnected minima in the chain and their distances are:
    15        7.31    14 
 

 tryconnect> 70-iteration DNEB run for minima 14_S and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0405 Dev= 0.00% S= 7.32 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   4.16

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     882 steps. Energy=    -394.2377114       time=       2.09
 Minus side of path:                     918 steps. Energy=    -394.4188341       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.2377114 0.27406E-01     -394.2103052 0.20853         -394.4188341   5.719   5.230   2.993  48.445
        Known (#14)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     40.801    
 decide> The unconnected minima in the chain and their distances are:
    15        3.44    16 
 

 tryconnect> 70-iteration DNEB run for minima 15_F and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0122 Dev= 0.00% S= 3.44 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   3.21

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     867 steps. Energy=    -394.4188341       time=       2.36
 Minus side of path:                     877 steps. Energy=    -394.4303768       time=       2.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.4188341 0.25910E-01     -394.3929239 0.37453E-01     -394.4303768   3.451   3.443   4.417  32.831
        Known (#16)                                             Known (#15)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -394.1455389  5.1351        -389.0104323  4.2033        -393.2137112  26.612  17.590   9.161  15.828
  11     -393.2137112 0.50773E-01    -393.1629377 0.50839        -393.6713289   4.386   3.998  17.972   8.068
   7     -393.6713289 0.57211        -393.0992161  1.0624        -394.1615709  19.261  17.256   3.692  39.277
  10     -394.1615709 0.90696E-01    -394.0708749 0.16684        -394.2377114   6.523   6.099   3.262  44.446
  15     -394.2377114 0.27406E-01    -394.2103052 0.20853        -394.4188341   5.719   5.230   2.993  48.445
  16     -394.4188341 0.25910E-01    -394.3929239 0.37453E-01    -394.4303768   3.451   3.443   4.417  32.831
  14     -394.4303768 0.94053E-01    -394.3363239 0.76305        -395.0993779   4.314   4.213   4.452  32.570
   6     -395.0993779 0.42498        -394.6744006 0.55728        -395.2316802  13.669  13.286   3.945  36.753
   8     -395.2316802 0.40654        -394.8251364 0.37383E-01    -394.8625192   5.189   5.079  14.175  10.229
  12     -394.8625192  1.4092        -393.4533267 0.10466E-02    -393.4543733   3.547   3.432   3.699  39.200
   4     -393.4543733  3.6350        -389.8193486  1.8705        -391.6898575  12.574  11.232   3.037  47.737
   1     -391.6898575  5.9194        -385.7704785 0.59301        -386.3634860  21.967  19.282   1.997  72.618
   2     -386.3634860 0.68166E-01    -386.2953203 0.81214E-03    -386.2961324   2.240   2.237   3.563  40.691

 Number of TS in the path       =     13
 Number of cycles               =     14

 Elapsed time=                               249.58
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             84716 time=         123.93 %= 49.7
 OPTIM> # of energy+gradient+Hessian calls=       790 time=           4.23 %=  1.7
