CONFIG generated by ASE                                                 
         0         3       116                 2000               472002
timestep         1       116 0 3            0.001000            0.001000
       11.9777000000        0.0000000000        0.0000000000            
        0.0000000000        8.8370000000        0.0000000000            
        0.0000000000        0.0000000000        9.2343000000            
C                1     12.011000      0.038097      0.002311            
     2.889048178         2.206729216        -1.279724364                
C                2     12.011000     -0.167411      0.001873            
     3.591907018        0.9569751625        -1.824021360                
C                3     12.011000     -0.167412      0.001276            
     3.590493432         3.459474959        -1.825865836                
C                4     12.011000      0.030591      0.001709            
     1.387106290         2.208519768        -3.292936820                
C                5     12.011000     -0.013700      0.001306            
     3.532081900        0.9690231093        -3.365162724                
C                6     12.011000     -0.013700      0.001049            
     3.531178402         3.448101156        -3.364816073                
C                7     12.011000     -0.234656      0.002175            
     1.426768495         2.210434146        -1.752742658                
HN               8      1.008000      0.272279      0.006016            
     2.771505000         2.206142638         4.392075754                
H                9      1.008000      0.094346      0.006128            
     2.921076559         2.207125967       -0.1772507367                
H               10      1.008000      0.097032      0.006456            
     4.630265564        0.9153311147        -1.476921266                
H               11      1.008000      0.097032      0.005457            
     4.627186491         3.506390890        -1.483613430                
H               12      1.008000      0.098344      0.004933            
     3.096852353        0.5168984798E-01    -1.461338234                
H               13      1.008000      0.098344      0.006570            
     3.088985828         4.366716649        -1.464005553                
H               14      1.008000      0.079640      0.004236            
    0.8996773302         3.100623120        -3.707437667                
H               15      1.008000      0.079641      0.002474            
    0.9015248356         1.318740735        -3.708222796                
H               16      1.008000      0.092649      0.004396            
     2.973436510        0.1096457464        -3.757074730                
H               17      1.008000      0.092649      0.005030            
     2.978011778         4.307517553        -3.756974716                
H               18      1.008000      0.091285      0.002909            
     4.517501122        0.9911216475        -3.836572679                
H               19      1.008000      0.091285      0.006155            
     4.511835488         3.423151451        -3.839355534                
H               20      1.008000      0.103953      0.002842            
    0.9079866747         1.324916366        -1.362892310                
H               21      1.008000      0.103953      0.008329            
    0.9144629832         3.094771357        -1.355305604                
N               22     14.007000      0.035246      0.001563            
     2.801305109         2.209499087        -3.818001260                
C               23     12.011000      0.038097      0.000346            
     3.100098833        -2.208976628         3.338088639                
C               24     12.011000     -0.167411      0.001843            
     2.399447271       -0.9585869279         2.791143486                
C               25     12.011000     -0.167412      0.001627            
     2.396448423        -3.460038014         2.791164970                
C               26     12.011000      0.030591      0.000528            
     4.601491747        -2.208805605         1.325514969                
C               27     12.011000     -0.013700      0.002590            
     2.459105257       -0.9708238017         1.251877948                
C               28     12.011000     -0.013700      0.000259            
     2.456597061        -3.448478969         1.252901013                
C               29     12.011000     -0.234656      0.001142            
     4.562476514        -2.209093325         2.866925302                
HN              30      1.008000      0.272279      0.007890            
     3.222583488        -2.205367052       -0.2242244181                
H               31      1.008000      0.094346      0.006138            
     3.065646339        -2.213805428         4.431115650                
H               32      1.008000      0.097032      0.005775            
     1.355789286       -0.9111805424         3.131426112                
H               33      1.008000      0.097032      0.004861            
     1.362246086        -3.504308008         3.132831982                
H               34      1.008000      0.098344      0.003111            
     2.894176631       -0.5652573720E-01     3.158554381                
H               35      1.008000      0.098344      0.002301            
     2.895889028        -4.363230002         3.155932125                
H               36      1.008000      0.079640      0.004877            
     5.088627326        -3.098253066        0.9138511541                
H               37      1.008000      0.079641      0.005192            
     5.090841256        -1.321787947        0.9092277059                
H               38      1.008000      0.092649      0.006371            
     3.019185876       -0.1116498685        0.8638839205                
H               39      1.008000      0.092649      0.005556            
     3.016315399        -4.300046373        0.8568682510                
H               40      1.008000      0.091285      0.002626            
     1.472158823       -0.9916594308        0.7804354145                
H               41      1.008000      0.091285      0.002043            
     1.473621993        -3.426006647        0.7769600024                
H               42      1.008000      0.103953      0.004813            
     5.078602779        -1.327605335         3.256227072                
H               43      1.008000      0.103953      0.003191            
     5.079231568        -3.095298222         3.251688357                
N               44     14.007000      0.035246      0.000777            
     3.188841186        -2.209627000        0.7993907053                
C               45     12.011000      0.038097      0.002247            
    -2.890692885        -2.209213615         1.280749108                
C               46     12.011000     -0.167411      0.001150            
    -3.592101645        -3.460347605         1.825009219                
C               47     12.011000     -0.167412      0.001484            
    -3.590950069       -0.9594777151         1.825425354                
C               48     12.011000      0.030591      0.001884            
    -1.387950803        -2.210153764         3.292788687                
C               49     12.011000     -0.013700      0.001658            
    -3.532688297        -3.448279568         3.365791922                
C               50     12.011000     -0.013700      0.001106            
    -3.531250991       -0.9696677726         3.363557818                
C               51     12.011000     -0.234656      0.000730            
    -1.426020231        -2.209807089         1.750638034                
HN              52      1.008000      0.272279      0.003683            
    -2.767289493        -2.209394152        -4.389491141                
H               53      1.008000      0.094346      0.005033            
    -2.928105275        -2.208117208        0.1848627120                
H               54      1.008000      0.097032      0.003556            
    -4.629880468        -3.504285256         1.480435817                
H               55      1.008000      0.097032      0.004067            
    -4.627395989       -0.9170304106         1.481722882                
H               56      1.008000      0.098344      0.008707            
    -3.093688885        -4.367870875         1.467298512                
H               57      1.008000      0.098344      0.002315            
    -3.091801670       -0.5470968806E-01     1.457450390                
H               58      1.008000      0.079640      0.004685            
   -0.9003573579        -1.322950093         3.704305567                
H               59      1.008000      0.079641      0.004590            
   -0.9044805543        -3.097962759         3.702955443                
H               60      1.008000      0.092649      0.005464            
    -2.974272485        -4.299593447         3.759687830                
H               61      1.008000      0.092649      0.003671            
    -2.970343742       -0.1142238823         3.757542608                
H               62      1.008000      0.091285      0.006803            
    -4.522389225        -3.429864378         3.836867458                
H               63      1.008000      0.091285      0.004976            
    -4.520253179       -0.9883941545         3.838216397                
H               64      1.008000      0.103953      0.002752            
   -0.9076107324        -3.095628658         1.363658896                
H               65      1.008000      0.103953      0.005535            
   -0.9094687829        -1.327614944         1.365309567                
N               66     14.007000      0.035246      0.001647            
    -2.798471791        -2.210067520         3.817534588                
C               67     12.011000      0.038097      0.001358            
    -3.099757090         2.210839651        -3.337649256                
C               68     12.011000     -0.167411      0.001694            
    -2.396956609         3.459161016        -2.791322654                
C               69     12.011000     -0.167412      0.000895            
    -2.397459409        0.9571991823        -2.791929475                
C               70     12.011000      0.030591      0.001132            
    -4.600719298         2.209445319        -1.325846388                
C               71     12.011000     -0.013700      0.001234            
    -2.457290443         3.448286430        -1.251717014                
C               72     12.011000     -0.013700      0.002114            
    -2.455652745        0.9709755470        -1.254293139                
C               73     12.011000     -0.234656      0.002345            
    -4.565096105         2.210172765        -2.865863576                
HN              74      1.008000      0.272279      0.001387            
    -3.217850501         2.208733583        0.2307307224                
H               75      1.008000      0.094346      0.003558            
    -3.063309312         2.206582850        -4.433516047                
H               76      1.008000      0.097032      0.004227            
    -1.357761154         3.504364950        -3.137642379                
H               77      1.008000      0.097032      0.003951            
    -1.357905889        0.9135986607        -3.136987359                
H               78      1.008000      0.098344      0.004217            
    -2.895265350         4.362680429        -3.161609564                
H               79      1.008000      0.098344      0.003483            
    -2.893281265        0.5601478698E-01    -3.159063456                
H               80      1.008000      0.079640      0.005912            
    -5.090598936         1.321221193       -0.9132960461                
H               81      1.008000      0.079641      0.006067            
    -5.089256371         3.098773324       -0.9148099811                
H               82      1.008000      0.092649      0.005259            
    -3.011587707         4.303006684       -0.8560044013                
H               83      1.008000      0.092649      0.006004            
    -3.009913151        0.1145545058       -0.8632222830                
H               84      1.008000      0.091285      0.001558            
    -1.473319723         3.426976706       -0.7776527742                
H               85      1.008000      0.091285      0.008591            
    -1.479273116        0.9889075983       -0.7748256271                
H               86      1.008000      0.103953      0.005800            
    -5.077665051         3.099965758        -3.258356576                
H               87      1.008000      0.103953      0.005241            
    -5.082546160         1.322491948        -3.258531297                
N               88     14.007000      0.035246      0.000839            
    -3.188381901         2.209535715       -0.8005448936                
F               89     18.998403     -0.542063      0.002367            
     5.975016542         1.051741673         3.406266366                
F               90     18.998403     -0.547209      0.001442            
    -4.728418351         2.208978978         1.847585800                
F               91     18.998403     -0.547209      0.002670            
     5.347905596         3.364422618         1.174502129                
F               92     18.998403     -0.552955      0.002365            
     4.079747285         2.209929468         2.730222704                
F               93     18.998403     -0.542063      0.002011            
     5.977007778         3.368338364         3.405815966                
F               94     18.998403     -0.547209      0.000572            
     5.349739431         1.052357806         1.173510928                
P               95     30.973762      2.272009      0.003473            
     5.673973924         2.209474490         2.291729244                
F               96     18.998403     -0.542063      0.002900            
    0.1451743477E-01    -1.050874509        -1.211985984                
F               97     18.998403     -0.547209      0.001639            
    -1.259368358        -2.208364454        -2.769443325                
F               98     18.998403     -0.547209      0.001358            
    0.6399399636        -3.365190472        -3.443179096                
F               99     18.998403     -0.552955      0.002199            
     1.907159077        -2.208236813        -1.887093238                
F              100     18.998403     -0.542063      0.000575            
    0.1209629002E-01    -3.366933919        -1.212435523                
F              101     18.998403     -0.547209      0.000532            
    0.6392346870        -1.052631567        -3.442806621                
P              102     30.973762      2.272009      0.003438            
    0.3157851998        -2.209259602        -2.324413676                
F              103     18.998403     -0.542063      0.001657            
    -5.976095797        -1.050615370        -3.405100591                
F              104     18.998403     -0.547209      0.002454            
    -5.348010162        -3.364825713        -1.173173623                
F              105     18.998403     -0.547209      0.001019            
    -5.977103221        -3.365635331        -3.405528953                
F              106     18.998403     -0.552955      0.001565            
     4.729322098        -2.209605275        -1.847567549                
F              107     18.998403     -0.542063      0.001199            
    -5.350240243        -1.051420509        -1.173536102                
F              108     18.998403     -0.547209      0.000378            
    -4.081082299        -2.209532728        -2.731632946                
P              109     30.973762      2.272009      0.004137            
    -5.674112718        -2.210282665        -2.292609656                
F              110     18.998403     -0.542063      0.002461            
   -0.1369385029E-01     1.050613873         1.211291180                
F              111     18.998403     -0.547209      0.002941            
   -0.6416105615         3.365117010         3.443648725                
F              112     18.998403     -0.547209      0.001279            
   -0.1178327518E-01     3.367752854         1.211901245                
F              113     18.998403     -0.552955      0.002372            
     1.259714593         2.208251052         2.770119231                
F              114     18.998403     -0.542063      0.001101            
   -0.6389620412         1.051602543         3.443777994                
F              115     18.998403     -0.547209      0.002353            
    -1.908392207         2.209414387         1.887438068                
P              116     30.973762      2.272009      0.003257            
   -0.3152155580         2.210408559         2.325464589                
