
 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> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/27/2012 at 17:41:59
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    218
 keyword> Constraint potential parameters read from file congeom.dat
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    25
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 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>  654 Cartesian coordinates will be optimised for  218 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.05000       10.00000
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -450.5867733     RMS force=    0.8717231598E-06
 OPTIM> Final energy  =    -446.9206364     RMS force=    0.9167828485E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      70.22056648    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.26658E+06
 decide> The unconnected minima in the chain and their distances are:
     2       64.29     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     0
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1566 fraction=    0.990000 images=     6 time=       2.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1591 steps, energy/image=    -327.6552895     RMS=1.740426528     images=   7
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   67.73     Attempts, images and iterations=     0    20   700
 lbfgs> Final DNEB force constant     0.7174272199    
 Double-ended search iterations= 700 RMS= 0.0592 Dev= 5.74% S= 78.12 time= 106.05
 Following    2 images are candidates for TS:    9   16  
 Converged to TS (number of iterations):         36
 Converged to TS (number of iterations):        113
 DNEB run yielded 2 true transition state(s) time=  98.81

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1602 steps. Energy=    -450.2029892       time=      19.12
 Minus side of path:                    1221 steps. Energy=    -450.5867733       time=      12.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.2029892  2.3016         -447.9013888  2.6854         -450.5867733  28.770  21.551   3.477  62.701
        *NEW* (Placed in 3)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    14   16 from     0.43117E-02 to     0.43281E-02 ref=     1.4752    
 checkperc> Increasing con cutoff atoms    18   19 from     0.14136E-02 to     0.14198E-02 ref=     1.0908    
 checkperc> Increasing con cutoff atoms    29   31 from     0.47116E-03 to     0.50890E-03 ref=     1.4064    
 checkperc> Increasing con cutoff atoms    54   79 from     0.58791E-01 to     0.61461E-01 ref=     4.1599    
 checkperc> Increasing con cutoff atoms    76   79 from     0.12958E-01 to     0.14090E-01 ref=     2.0936    
 checkperc> Increasing con cutoff atoms    78   80 from     0.54893E-02 to     0.62114E-02 ref=     1.5420    
 checkperc> Increasing con cutoff atoms    79   80 from     0.15209E-01 to     0.16757E-01 ref=     2.1470    
 checkperc> Increasing con cutoff atoms    81   84 from     0.83416E-02 to     0.83776E-02 ref=     3.0486    
 checkperc> Increasing con cutoff atoms    92   93 from     0.13679E-01 to     0.14738E-01 ref=     2.1298    
 checkperc> Increasing con cutoff atoms    94   95 from     0.14382E-01 to     0.14662E-01 ref=     2.1427    
 checkperc> Increasing con cutoff atoms    95   97 from     0.13673E-02 to     0.15134E-02 ref=     1.0903    
 checkperc> Increasing con cutoff atoms    96   97 from     0.63425E-02 to     0.79771E-02 ref=     1.7623    
 checkperc> Increasing con cutoff atoms   134  137 from     0.18494E-01 to     0.27169E-01 ref=     2.0964    
 checkperc> Increasing con cutoff atoms   136  140 from     0.23600E-01 to     0.36996E-01 ref=     2.1661    
 checkperc> Increasing con cutoff atoms   139  141 from     0.16787E-01 to     0.17770E-01 ref=     2.1028    
 checkperc> Increasing con cutoff atoms   144  153 from     0.29222E-02 to     0.42305E-02 ref=     3.5413    
 checkperc> Increasing con cutoff atoms   145  153 from     0.10347E-01 to     0.10562E-01 ref=     4.4769    
 checkperc> Increasing con cutoff atoms   146  154 from     0.49578E-02 to     0.73932E-02 ref=     3.4040    
 checkperc> Increasing con cutoff atoms   153  154 from     0.28658E-02 to     0.33945E-02 ref=     1.0786    
 checkperc> Increasing con cutoff atoms   179  182 from     0.37214E-02 to     0.39694E-02 ref=     2.2380    
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    2546 steps. Energy=    -456.6720202       time=      40.10
 Minus side of path:                    1362 steps. Energy=    -446.9206364       time=      14.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.6720202  10.451         -446.2213520 0.69928         -446.9206364  65.250  57.769   1.687 129.212
        *NEW* (Placed in 4)                                     Known (#2)
 checkperc> Increasing con cutoff atoms    31   34 from     0.91983E-03 to     0.98272E-03 ref=     2.1577    
 checkperc> Increasing con cutoff atoms    32   34 from     0.19122E-02 to     0.20291E-02 ref=     2.4787    
 checkperc> Increasing con cutoff atoms    33   35 from     0.53000E-03 to     0.64444E-03 ref=     1.4131    
 checkperc> Increasing con cutoff atoms    40   44 from     0.24209E-01 to     0.24467E-01 ref=     2.5515    
 checkperc> Increasing con cutoff atoms    40   47 from     0.17796E-01 to     0.17896E-01 ref=     3.4882    
 checkperc> Increasing con cutoff atoms    40   53 from     0.34449E-01 to     0.36006E-01 ref=     2.5437    
 checkperc> Increasing con cutoff atoms    43   48 from     0.56067E-02 to     0.56761E-02 ref=     2.0556    
 checkperc> Increasing con cutoff atoms    50   53 from     0.10687E-01 to     0.11341E-01 ref=     2.0100    
 checkperc> Increasing con cutoff atoms    51   54 from     0.44915E-01 to     0.47492E-01 ref=     2.8677    
 checkperc> Increasing con cutoff atoms    54   75 from     0.96967E-02 to     0.99738E-02 ref=     2.4175    
 checkperc> Increasing con cutoff atoms    78   80 from     0.62114E-02 to     0.67704E-02 ref=     1.5420    
 checkperc> Increasing con cutoff atoms    78   82 from     0.13354E-01 to     0.14313E-01 ref=     2.1518    
 checkperc> Increasing con cutoff atoms    81   85 from     0.51578E-01 to     0.56034E-01 ref=     2.4610    
 checkperc> Increasing con cutoff atoms    82   84 from     0.52845E-01 to     0.65439E-01 ref=     2.5106    
 checkperc> Increasing con cutoff atoms    84   87 from     0.75036E-01 to     0.15179     ref=     3.2202    
 checkperc> Increasing con cutoff atoms    84   88 from     0.81040E-01 to     0.18156     ref=     2.5867    
 checkperc> Increasing con cutoff atoms    85   87 from     0.13720     to     0.14106     ref=     2.6587    
 checkperc> Increasing con cutoff atoms    85   88 from     0.12568     to     0.13358     ref=     3.1591    
 checkperc> Increasing con cutoff atoms   105  106 from     0.45032E-02 to     0.48418E-02 ref=     1.0142    
 checkperc> Increasing con cutoff atoms   142  145 from     0.92607E-02 to     0.95326E-02 ref=     2.1166    
 checkperc> Increasing con cutoff atoms   148  151 from     0.56043E-02 to     0.56401E-02 ref=     3.4132    
 checkperc> Increasing con cutoff atoms   179  182 from     0.39694E-02 to     0.46714E-02 ref=     2.2380    
 checkperc> Increasing con cutoff atoms   182  183 from     0.25302E-02 to     0.69185E-02 ref=     1.0156    
 checkperc> Increasing con cutoff atoms   182  185 from     0.66358E-02 to     0.81459E-02 ref=     2.5493    
 checkperc> Increasing con cutoff atoms   182  186 from     0.10755E-01 to     0.11949E-01 ref=     2.8862    
 checkperc> Increasing con cutoff atoms   182  187 from     0.47652E-02 to     0.49694E-02 ref=     3.7624    
 checkperc> Increasing con cutoff atoms   182  188 from     0.76132E-02 to     0.84568E-02 ref=     4.6846    
 checkperc> Increasing con cutoff atoms   183  184 from     0.63304E-02 to     0.84730E-02 ref=     2.1326    
 checkperc> Increasing con cutoff atoms   183  185 from     0.13536E-01 to     0.18250E-01 ref=     2.9265    
 checkperc> Increasing con cutoff atoms   183  186 from     0.18929E-01 to     0.24658E-01 ref=     2.8821    
 checkperc> Increasing con cutoff atoms   183  187 from     0.12394E-01 to     0.16560E-01 ref=     4.2864    
 checkperc> Increasing con cutoff atoms   183  188 from     0.16340E-01 to     0.21982E-01 ref=     5.0738    
 checkperc> Increasing con cutoff atoms   183  189 from     0.10073E-01 to     0.13927E-01 ref=     4.9029    
 checkperc> Increasing con cutoff atoms   183  190 from     0.12419E-01 to     0.15888E-01 ref=     5.9810    
 checkperc> Increasing con cutoff atoms   183  191 from     0.60597E-02 to     0.83840E-02 ref=     4.4748    
 checkperc> Increasing con cutoff atoms   183  193 from     0.48482E-02 to     0.50096E-02 ref=     3.2063    
 checkperc> Increasing con cutoff atoms   185  186 from     0.80292E-03 to     0.22205E-02 ref=     1.0808    
 checkperc> Increasing con cutoff atoms   186  193 from     0.49208E-02 to     0.63732E-02 ref=     3.4584    
 checkperc> Increasing con cutoff atoms   187  191 from     0.16419E-02 to     0.16637E-02 ref=     2.4447    
 checkperc> Increasing con cutoff atoms   188  191 from     0.36703E-02 to     0.45302E-02 ref=     3.4237    
 checkperc> Increasing con cutoff atoms   188  193 from     0.89037E-02 to     0.95834E-02 ref=     3.9420    
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.10333E+06
 decide> The unconnected minima in the chain and their distances are:
     4       46.87     1 
 

 tryconnect> Interpolation for minima 1_S and 4_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    30
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    910 fraction=    0.990000 images=     5 time=       1.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    935 steps, energy/image=    -357.2671193     RMS=1.606326026     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   52.63     Attempts, images and iterations=     0    15   525
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 525 RMS= 0.1178 Dev= 5.22% S= 71.76 time= 58.43
 Following    3 images are candidates for TS:    6    8   12  
 Converged to TS (number of iterations):        148
 Converged to TS (number of iterations):        139
 Converged to TS (number of iterations):         51
 DNEB run yielded 3 true transition state(s) time= 186.94

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1887 steps. Energy=    -450.6150502       time=      25.82
 Minus side of path:                    1296 steps. Energy=    -447.8144406       time=      15.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.6150502  2.9157         -447.6993496 0.11509         -447.8144406  43.216  38.915   1.855 117.512
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    12   16 from     0.27343E-01 to     0.27347E-01 ref=     2.5125    
 checkperc> Increasing con cutoff atoms    30   31 from     0.33092E-02 to     0.33104E-02 ref=     2.1604    
 checkperc> Increasing con cutoff atoms    30   32 from     0.44681E-02 to     0.44728E-02 ref=     2.4833    
 checkperc> Increasing con cutoff atoms    81   83 from     0.13831E-01 to     0.13873E-01 ref=     2.1496    
 checkperc> Increasing con cutoff atoms    90   92 from     0.94583E-02 to     0.94729E-02 ref=     3.1364    
 checkperc> Increasing con cutoff atoms    93   97 from     0.84199E-02 to     0.84335E-02 ref=     2.1625    
 checkperc> Increasing con cutoff atoms    18   19 from     0.14198E-02 to     0.14311E-02 ref=     1.0908    
 checkperc> Increasing con cutoff atoms    74   79 from     0.75533E-01 to     0.80280E-01 ref=     2.6748    
 checkperc> Increasing con cutoff atoms    77   79 from     0.89170E-01 to     0.95847E-01 ref=     2.9056    
 checkperc> Increasing con cutoff atoms    93   97 from     0.84335E-02 to     0.93892E-02 ref=     2.1625    
 checkperc> Increasing con cutoff atoms   105  108 from     0.13593E-01 to     0.15792E-01 ref=     2.0995    
 checkperc> Increasing con cutoff atoms   108  109 from     0.70292E-02 to     0.14062E-01 ref=     1.7732    
 checkperc> Increasing con cutoff atoms   108  110 from     0.15206E-01 to     0.21914E-01 ref=     2.1306    
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1284 steps. Energy=    -452.0851895       time=      15.03
 Minus side of path:                    2689 steps. Energy=    -455.3937126       time=      49.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.0851895  5.0078         -447.0774251  8.3163         -455.3937126  58.519  44.667   1.813 120.269
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    27   32 from     0.19721E-02 to     0.20261E-02 ref=     3.4107    
 checkperc> Increasing con cutoff atoms    29   32 from     0.15836E-02 to     0.19130E-02 ref=     2.1580    
 checkperc> Increasing con cutoff atoms    30   31 from     0.33104E-02 to     0.35705E-02 ref=     2.1604    
 checkperc> Increasing con cutoff atoms    30   32 from     0.44728E-02 to     0.57236E-02 ref=     2.4833    
 checkperc> Increasing con cutoff atoms    30   34 from     0.36342E-02 to     0.36898E-02 ref=     4.3078    
 checkperc> Increasing con cutoff atoms    84   85 from     0.42890E-02 to     0.43112E-02 ref=     1.7692    
 checkperc> Increasing con cutoff atoms    93  105 from     0.21551E-01 to     0.23049E-01 ref=     2.4736    
 checkperc> Increasing con cutoff atoms    93  107 from     0.22135E-01 to     0.25178E-01 ref=     3.8841    
 checkperc> Increasing con cutoff atoms    98  102 from     0.94691E-02 to     0.99170E-02 ref=     2.0338    
 checkperc> Increasing con cutoff atoms   104  107 from     0.37872E-01 to     0.38485E-01 ref=     2.8361    
 checkperc> Increasing con cutoff atoms   105  108 from     0.15792E-01 to     0.20702E-01 ref=     2.0995    
 checkperc> Increasing con cutoff atoms   106  107 from     0.12127E-01 to     0.13776E-01 ref=     2.1383    
 checkperc> Increasing con cutoff atoms   133  136 from     0.38236E-01 to     0.40999E-01 ref=     2.8592    
 checkperc> Increasing con cutoff atoms   135  136 from     0.16317E-01 to     0.16582E-01 ref=     2.1316    
 checkperc> Increasing con cutoff atoms   142  145 from     0.95326E-02 to     0.10210E-01 ref=     2.1166    
 checkperc> Increasing con cutoff atoms   179  183 from     0.38031E-02 to     0.59009E-02 ref=     3.2008    
 checkperc> Increasing con cutoff atoms   180  183 from     0.36865E-02 to     0.71674E-02 ref=     2.1128    
 checkperc> Increasing con cutoff atoms   182  183 from     0.69185E-02 to     0.78183E-02 ref=     1.0156    
 checkperc> Increasing con cutoff atoms   183  193 from     0.50096E-02 to     0.60657E-02 ref=     3.2063    
 checkperc> Increasing con cutoff atoms    21   24 from     0.36071E-02 to     0.36260E-02 ref=     2.2382    
 checkperc> Increasing con cutoff atoms    26   28 from     0.23898E-02 to     0.26421E-02 ref=     2.1592    
 checkperc> Increasing con cutoff atoms    27   33 from     0.26162E-02 to     0.27618E-02 ref=     2.8204    
 checkperc> Increasing con cutoff atoms    27   34 from     0.26955E-02 to     0.27585E-02 ref=     3.9010    
 checkperc> Increasing con cutoff atoms    28   33 from     0.38599E-02 to     0.45055E-02 ref=     3.8996    
 checkperc> Increasing con cutoff atoms    28   34 from     0.39490E-02 to     0.44981E-02 ref=     4.9803    
 checkperc> Increasing con cutoff atoms    28   35 from     0.41099E-02 to     0.44038E-02 ref=     3.4534    
 checkperc> Increasing con cutoff atoms    29   34 from     0.12218E-02 to     0.18439E-02 ref=     3.4184    
 checkperc> Increasing con cutoff atoms    31   34 from     0.98272E-03 to     0.12441E-02 ref=     2.1577    
 checkperc> Increasing con cutoff atoms    32   34 from     0.20291E-02 to     0.21542E-02 ref=     2.4787    
 checkperc> Increasing con cutoff atoms    74   78 from     0.20737E-01 to     0.20833E-01 ref=     2.4899    
 checkperc> Increasing con cutoff atoms    78   79 from     0.16339E-02 to     0.17740E-02 ref=     1.0902    
 checkperc> Increasing con cutoff atoms    78   83 from     0.24778E-01 to     0.28535E-01 ref=     2.5735    
 checkperc> Increasing con cutoff atoms    78   84 from     0.80612E-01 to     0.94179E-01 ref=     2.7719    
 checkperc> Increasing con cutoff atoms    78   86 from     0.20713E-01 to     0.38395E-01 ref=     3.9236    
 checkperc> Increasing con cutoff atoms    79   83 from     0.79278E-01 to     0.84854E-01 ref=     2.7519    
 checkperc> Increasing con cutoff atoms    79   86 from     0.64621E-01 to     0.10667     ref=     4.1339    
 checkperc> Increasing con cutoff atoms    87   88 from     0.79009E-02 to     0.80684E-02 ref=     2.1879    
 checkperc> Increasing con cutoff atoms    93   96 from     0.12373E-01 to     0.15033E-01 ref=     2.1614    
 checkperc> Increasing con cutoff atoms    94   95 from     0.14662E-01 to     0.20509E-01 ref=     2.1427    
 checkperc> Increasing con cutoff atoms   107  110 from     0.45842E-02 to     0.46507E-02 ref=     1.5323    
 checkperc> Increasing con cutoff atoms   144  154 from     0.10049E-01 to     0.10440E-01 ref=     4.3795    
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1229 steps. Energy=    -456.6720202       time=      14.70
 Minus side of path:                    1196 steps. Energy=    -454.7003541       time=      13.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.6720202  3.0346         -453.6374023  1.0630         -454.7003541  15.258  14.073   2.753  79.180
        Known (#4)                                              *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    55   75 from     0.12085     to     0.12099     ref=     3.1545    
 checkperc> Increasing con cutoff atoms    81   85 from     0.56034E-01 to     0.64626E-01 ref=     2.4610    
 checkperc> Increasing con cutoff atoms    82   84 from     0.65439E-01 to     0.71482E-01 ref=     2.5106    
 checkperc> Increasing con cutoff atoms    84   87 from     0.15179     to     0.19404     ref=     3.2202    
 checkperc> Increasing con cutoff atoms    84   88 from     0.18156     to     0.22331     ref=     2.5867    
 checkperc> Increasing con cutoff atoms   108  109 from     0.14062E-01 to     0.22823E-01 ref=     1.7732    
 checkperc> Increasing con cutoff atoms   147  153 from     0.63031E-02 to     0.70782E-02 ref=     2.8162    
 checkperc> Increasing con cutoff atoms   147  154 from     0.92744E-02 to     0.98205E-02 ref=     3.8940    
 checkperc> Increasing con cutoff atoms   148  153 from     0.63782E-02 to     0.66042E-02 ref=     3.8974    
 checkperc> Increasing con cutoff atoms   179  182 from     0.46714E-02 to     0.48943E-02 ref=     2.2380    
 checkperc> Increasing con cutoff atoms   180  185 from     0.58323E-02 to     0.70561E-02 ref=     3.6622    
 checkperc> Increasing con cutoff atoms   180  186 from     0.10425E-01 to     0.15349E-01 ref=     4.1923    
 checkperc> Increasing con cutoff atoms   181  185 from     0.78619E-02 to     0.79493E-02 ref=     4.6636    
 checkperc> Increasing con cutoff atoms   181  186 from     0.14101E-01 to     0.18425E-01 ref=     5.0766    
 checkperc> Increasing con cutoff atoms   182  185 from     0.81459E-02 to     0.94755E-02 ref=     2.5493    
 checkperc> Increasing con cutoff atoms   182  186 from     0.11949E-01 to     0.18006E-01 ref=     2.8862    
 checkperc> Increasing con cutoff atoms   182  187 from     0.49694E-02 to     0.59704E-02 ref=     3.7624    
 checkperc> Increasing con cutoff atoms   182  188 from     0.84568E-02 to     0.86600E-02 ref=     4.6846    
 checkperc> Increasing con cutoff atoms   183  184 from     0.84730E-02 to     0.10065E-01 ref=     2.1326    
 checkperc> Increasing con cutoff atoms   183  185 from     0.18250E-01 to     0.22424E-01 ref=     2.9265    
 checkperc> Increasing con cutoff atoms   183  186 from     0.24658E-01 to     0.34415E-01 ref=     2.8821    
 checkperc> Increasing con cutoff atoms   183  187 from     0.16560E-01 to     0.20378E-01 ref=     4.2864    
 checkperc> Increasing con cutoff atoms   183  188 from     0.21982E-01 to     0.24882E-01 ref=     5.0738    
 checkperc> Increasing con cutoff atoms   183  189 from     0.13927E-01 to     0.16600E-01 ref=     4.9029    
 checkperc> Increasing con cutoff atoms   183  190 from     0.15888E-01 to     0.18749E-01 ref=     5.9810    
 checkperc> Increasing con cutoff atoms   183  191 from     0.83840E-02 to     0.95223E-02 ref=     4.4748    
 checkperc> Increasing con cutoff atoms   184  185 from     0.87120E-03 to     0.13550E-02 ref=     1.4034    
 checkperc> Increasing con cutoff atoms   184  186 from     0.24252E-02 to     0.24884E-02 ref=     2.1602    
 checkperc> Increasing con cutoff atoms   184  187 from     0.15850E-02 to     0.17691E-02 ref=     2.4215    
 checkperc> Increasing con cutoff atoms   186  187 from     0.37159E-02 to     0.45983E-02 ref=     2.1644    
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     65965.    
 decide> The unconnected minima in the chain and their distances are:
     9       36.72     7     8       25.32     5     5        1.69     1 
 

 tryconnect> Interpolation for minima 7_U and 9_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    34
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    247 fraction=    0.990000 images=     3 time=       0.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    272 steps, energy/image=    -437.6527611     RMS=1.902997184     images=   4
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      7     9 dist=   39.56     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0455 Dev= 3.03% S= 40.31 time= 31.84
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=  56.99

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1194 steps. Energy=    -452.5115658       time=      13.01
 Minus side of path:                    1235 steps. Energy=    -452.0851895       time=      14.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.5115658 0.56326         -451.9483070 0.13688         -452.0851895  18.236  17.724   2.451  88.949
        *NEW* (Placed in 10)                                    Known (#7)
 checkperc> Increasing con cutoff atoms    92   94 from     0.88094E-01 to     0.94063E-01 ref=     2.8610    
 checkperc> Increasing con cutoff atoms    93  105 from     0.23049E-01 to     0.26116E-01 ref=     2.4736    
 checkperc> Increasing con cutoff atoms    93  106 from     0.35691E-01 to     0.40408E-01 ref=     2.5684    
 checkperc> Increasing con cutoff atoms   104  107 from     0.38485E-01 to     0.40482E-01 ref=     2.8361    
 checkperc> Increasing con cutoff atoms   106  107 from     0.13776E-01 to     0.13931E-01 ref=     2.1383    
 checkperc> Increasing con cutoff atoms   108  110 from     0.21914E-01 to     0.24200E-01 ref=     2.1306    
 checkperc> Increasing con cutoff atoms   133  136 from     0.40999E-01 to     0.43431E-01 ref=     2.8592    
 checkperc> Increasing con cutoff atoms   135  136 from     0.16582E-01 to     0.16949E-01 ref=     2.1316    
 checkperc> Increasing con cutoff atoms   142  145 from     0.10210E-01 to     0.10623E-01 ref=     2.1166    
 checkperc> Increasing con cutoff atoms   146  149 from     0.20550E-02 to     0.21795E-02 ref=     2.4214    
 checkperc> Increasing con cutoff atoms   149  150 from     0.14345E-02 to     0.18104E-02 ref=     1.0819    
 checkperc> Increasing con cutoff atoms   149  153 from     0.19062E-02 to     0.19644E-02 ref=     2.4440    
 checkperc> Increasing con cutoff atoms   150  153 from     0.46619E-02 to     0.53163E-02 ref=     3.4239    
 checkperc> Increasing con cutoff atoms   150  155 from     0.11563E-01 to     0.12598E-01 ref=     3.9442    
 checkperc> Increasing con cutoff atoms   179  183 from     0.59009E-02 to     0.62335E-02 ref=     3.2008    
 checkperc> Increasing con cutoff atoms   180  183 from     0.71674E-02 to     0.79110E-02 ref=     2.1128    
 checkperc> Increasing con cutoff atoms   182  183 from     0.78183E-02 to     0.78454E-02 ref=     1.0156    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_U and 8_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    43
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    200 fraction=    0.990000 images=     3 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    225 steps, energy/image=    -396.8951610     RMS=10.97488003     images=   4
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   29.78     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0445 Dev= 0.59% S= 26.77 time= 16.85
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=  32.26

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1245 steps. Energy=    -450.6150502       time=      13.05
 Minus side of path:                    1530 steps. Energy=    -455.3937126       time=      17.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.6150502 0.34105         -450.2740013  5.1197         -455.3937126  31.519  25.352   2.114 103.125
        Known (#5)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   217
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     20 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     45 steps, energy/image=    -446.0526344     RMS=.7726494896E-01 images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   2.036     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0734 Dev= 0.76% S= 1.83 time= 1.05
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=  19.02

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1199 steps. Energy=    -450.5867733       time=      12.41
 Minus side of path:                    1212 steps. Energy=    -450.6150502       time=      12.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5867733 0.77447         -449.8123041 0.80275         -450.6150502   1.868   1.690 137.846   1.581
        Known (#1)                                              Known (#5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     65813.    
 decide> The unconnected minima in the chain and their distances are:
     9       40.33    10 
 

 tryconnect> Interpolation for minima 9_F and 10_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    33
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    265 fraction=    0.990000 images=     4 time=       0.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    290 steps, energy/image=    -442.2988477     RMS=.4478843017     images=   5
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      9    10 dist=   41.42     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.3338 Dev= 3.66% S= 44.35 time= 37.39
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=  41.85

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1228 steps. Energy=    -452.5115658       time=      15.14
 Minus side of path:                    1292 steps. Energy=    -454.0475657       time=      17.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.5115658  1.2317         -451.2798746  2.7677         -454.0475657  41.662  40.221   2.451  88.948
        Known (#10)                                             *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms   179  182 from     0.48943E-02 to     0.49890E-02 ref=     2.2380    
 checkperc> Increasing con cutoff atoms   180  185 from     0.70561E-02 to     0.71395E-02 ref=     3.6622    
 checkperc> Increasing con cutoff atoms   180  186 from     0.15349E-01 to     0.15477E-01 ref=     4.1923    
 checkperc> Increasing con cutoff atoms   181  185 from     0.79493E-02 to     0.80689E-02 ref=     4.6636    
 checkperc> Increasing con cutoff atoms   181  186 from     0.18425E-01 to     0.18599E-01 ref=     5.0766    
 checkperc> Increasing con cutoff atoms   182  185 from     0.94755E-02 to     0.95469E-02 ref=     2.5493    
 checkperc> Increasing con cutoff atoms   182  186 from     0.18006E-01 to     0.18126E-01 ref=     2.8862    
 checkperc> Increasing con cutoff atoms   182  187 from     0.59704E-02 to     0.59887E-02 ref=     3.7624    
 checkperc> Increasing con cutoff atoms   182  188 from     0.86600E-02 to     0.86917E-02 ref=     4.6846    
 checkperc> Increasing con cutoff atoms   183  184 from     0.10065E-01 to     0.10119E-01 ref=     2.1326    
 checkperc> Increasing con cutoff atoms   183  185 from     0.22424E-01 to     0.22596E-01 ref=     2.9265    
 checkperc> Increasing con cutoff atoms   183  186 from     0.34415E-01 to     0.34664E-01 ref=     2.8821    
 checkperc> Increasing con cutoff atoms   183  187 from     0.20378E-01 to     0.20510E-01 ref=     4.2864    
 checkperc> Increasing con cutoff atoms   183  188 from     0.24882E-01 to     0.25077E-01 ref=     5.0738    
 checkperc> Increasing con cutoff atoms   183  189 from     0.16600E-01 to     0.16674E-01 ref=     4.9029    
 checkperc> Increasing con cutoff atoms   183  190 from     0.18749E-01 to     0.18821E-01 ref=     5.9810    
 checkperc> Increasing con cutoff atoms   183  191 from     0.95223E-02 to     0.95333E-02 ref=     4.4748    
 checkperc> Increasing con cutoff atoms   184  185 from     0.13550E-02 to     0.13714E-02 ref=     1.4034    
 checkperc> Increasing con cutoff atoms   184  186 from     0.24884E-02 to     0.25330E-02 ref=     2.1602    
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     3.0790    
 decide> The unconnected minima in the chain and their distances are:
     9        1.45    11 
 

 tryconnect> Interpolation for minima 9_F and 11_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   217
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -450.1467544     RMS=.3034356587E-01 images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      9    11 dist=   1.683     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.1236 Dev= 0.51% S= 1.59 time= 1.06
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=  22.49

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1148 steps. Energy=    -454.7003540       time=      13.89
 Minus side of path:                    1152 steps. Energy=    -454.0475657       time=      11.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.7003540  1.0028         -453.6975916 0.34997         -454.0475657   1.615   1.453 181.027   1.204
        Known (#9)                                              Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -450.5867733 0.77447        -449.8123041 0.80275        -450.6150502   1.868   1.690 137.846   1.581
   7     -450.6150502 0.34105        -450.2740013  5.1197        -455.3937126  31.519  25.352   2.114 103.125
   4     -455.3937126  8.3163        -447.0774251  5.0078        -452.0851895  58.519  44.667   1.813 120.269
   6     -452.0851895 0.13688        -451.9483070 0.56326        -452.5115658  18.236  17.724   2.451  88.949
   9     -452.5115658  1.2317        -451.2798746  2.7677        -454.0475657  41.662  40.221   2.451  88.948
  10     -454.0475657 0.34997        -453.6975916  1.0028        -454.7003541   1.615   1.453 181.027   1.204
   5     -454.7003541  1.0630        -453.6374023  3.0346        -456.6720202  15.258  14.073   2.753  79.180
   2     -456.6720202  10.451        -446.2213520 0.69928        -446.9206364  65.250  57.769   1.687 129.212

 Number of TS in the path       =      8
 Number of cycles               =      5

 Elapsed time=                              1088.26
 OPTIM> # of energy calls=                         14 time=           0.10 %=  0.0
 OPTIM> # of energy+gradient calls=             76633 time=         569.34 %= 52.3
 OPTIM> # of energy+gradient+Hessian calls=       717 time=         207.52 %= 19.1
