hdiff output

r31643/energies 2016-12-14 17:30:13.497978078 +0000 r31642/energies 2016-12-14 17:30:15.990010065 +0000
  1:     -196.29075635022672941      1:     -196.29077884563037060    
  2:     -196.29076152619609275     
  3:     -196.29076907470391689     
  4:     -196.29077141844913967     
  5:     -196.29077367784861963     
  6:     -196.29077459764403102     
  7:     -196.29077579807221809     
  8:     -196.29077717969141759     
  9:     -196.29077814250047140     
 10:     -196.29077844233688666     
 11:     -196.29077853421563304     
 12:     -196.29077860352106200     
 13:     -196.29077870906075987     
 14:     -196.29077874385097857     
 15:     -196.29077879015562758     
 16:     -196.29077881408966277     
 17:     -196.29077882666661026     
 18:     -196.29077883542970540     
 19:     -196.29077883987031328     
 20:     -196.29077884281980459     
 21:     -196.29077884441903734     
 22:     -196.29077884511832508     
 23:     -196.29077884528112463     
 24:     -196.29077884539799470     
 25:     -196.29077884550167710     
 26:     -196.29077884556886602     
 27:     -196.29077884558932965     
 28:     -196.29077884560433631     
 29:     -196.29077884561297651     
 30:     -196.29077884561809242     
 31:     -196.29077884562332201     
 32:     -196.29077884562707368     
 33:     -196.29077884562832423     
 34:     -196.29077884562968848     
 35:     -196.29077884563002954     


r31643/min.data.info 2016-12-14 17:30:13.845982527 +0000 r31642/min.data.info 2016-12-14 17:30:16.498016659 +0000
  1:      -196.2907788456      100.7344451239     1      286.4069202954      345.1390433575      354.4104017226  1:      -196.2907788456      100.7344437323     1      286.4069167511      345.1390483069      354.4104057511
  2:        -1.193052373577034        0.675009030644872       -1.635588214297921  2:        -1.249022514095371        0.666484983695173       -1.628997716398588
  3:        -1.747068819563655        1.273719000226249       -2.136431493079207  3:        -1.803740632047095        1.264812505949584       -2.129521268021449
  4:        -1.442216909583786        0.823803665531626       -0.723442923992904  4:        -1.497178446826975        0.815702410527657       -0.716646560001137
  5:        -1.295869229545488        0.770698638561896       -1.582936594518010  5:        -1.351800079153053        0.762179756210151       -1.576278814341353
  6:        -1.012756255647126       -1.753163494869871       -0.169329098028216  6:        -1.066525304502542       -1.760881520196073       -0.161676739295165
  7:        -1.365830041404522       -1.169703343531254        0.502344180888718  7:        -1.418959311575631       -1.177146922744359        0.510094077573548
  8:        -1.113297970309413       -1.266163969744347       -0.987225586674822  8:        -1.168106115883698       -1.274331418218467       -0.979712299050909
  9:        -1.070824512512418       -1.616131741326733       -0.188047433037479  9:        -1.124644678893978       -1.623872165824467       -0.180400391049662
 10:        -1.602257344567598        0.716208783841159        1.110249973608529 10:        -1.655103009697923        0.709031412703679        1.117283759806440
 11:        -2.098436273463312        1.115160998615596        1.825005484847610 11:        -2.150552747881642        1.108249534863043        1.832396539634491
 12:        -0.685487661885453        0.858931672281614        1.345612175396028 12:        -0.738096409051591        0.852076131478089        1.351524966262470
 13:        -1.548416653710603        0.785549732291807        1.231876503921640 13:        -1.601138645274402        0.778447598673322        1.238812523882248
 14:         1.646943699724053       -1.509280310630249        0.248701524855051 14:         1.593596863399345       -1.516203113601535        0.253190705999686
 15:         2.088305961145786       -2.354442527288210        0.164250226897814 15:         2.035046232516081       -2.361313620793479        0.168677244702812
 16:         0.720520764806641       -1.707640883486081        0.112226366692541 16:         0.667061941394393       -1.714835881381960        0.117876620002209
 17:         1.584850081323141       -1.642863817653731        0.220420273022979 17:         1.531500060136022       -1.649814845423843        0.225050127755456
 18:         1.035653460356972        0.981339890049350        1.554517676240072 18:         0.983255316200354        0.974966769696005        1.558402157002842
 19:         1.375068568257272        0.086742831413612        1.581449575717812 19:         1.322895570688277        0.080457583464951        1.585414252067904
 20:         1.284475484587617        1.306478125223216        0.689298300424923 20:         1.231019192206071        1.299706545198975        0.692729597686635
 21:         1.110954910273652        0.908442290200145        1.447206765440327 21:         1.058450131857403        0.902029410929530        1.451043499250088
 22:         1.528677363268861        0.945163490586495       -1.149773212428005 22:         1.473201012003393        0.937483614704183       -1.146430300899975
 23:         1.729992559501275        0.064596894342733       -0.833061196006543 23:         1.675068925673022        0.057126364267355       -0.829488197300366
 24:         0.630938669881613        0.883427514467067       -1.476094752704013 24:         0.575103987672687        0.875382414665714       -1.471694833000046
 25:         1.439526753374806        0.824537392566946       -1.151003347419033 25:         1.384075285925786        0.816837562405636       -1.147495672157043


r31643/odata 2016-12-14 17:30:15.622005408 +0000 r31642/odata 2016-12-14 17:30:18.174038279 +0000
 10: TRAD 0.2 10: TRAD 0.2
 11: BFGSMIN   1.0D-6 11: BFGSMIN   1.0D-6
 12: NOHESS 12: NOHESS
 13: ENDHESS 13: ENDHESS
 14: DUMPDATA 14: DUMPDATA
 15: MAXBFGS  0.2 15: MAXBFGS  0.2
 16: UPDATES 6000 10 10 100 16: UPDATES 6000 10 10 100
 17: STEPS     1000 17: STEPS     1000
 18: BFGSSTEPS 30000 18: BFGSSTEPS 30000
 19: POINTS 19: POINTS
 20: T4       -1.193030440        0.6749867754        -1.635555226     20: T4 -1.2490225141 0.6664849837 -1.6289977164
 21: T4       -1.747059761         1.273716534        -2.136360604     21: T4 -1.803740632 1.2648125059 -2.129521268
 22: T4       -1.442106257        0.8238116318       -0.7233906357     22: T4 -1.4971784468 0.8157024105 -0.71664656
 23: T4       -1.295837587        0.7706827853        -1.582896284     23: T4 -1.35180007915 0.762179756204 -1.57627881434
 24: T4       -1.012829357        -1.753164931       -0.1694134702     24: T4 -1.0665253045 -1.7608815202 -0.1616767393
 25: T4       -1.366131035        -1.169803711        0.5022259057     25: T4 -1.4189593116 -1.1771469227 0.5100940776
 26: T4       -1.113285616        -1.266130033       -0.9872993964     26: T4 -1.1681061159 -1.2743314182 -0.979712299
 27: T4       -1.070915848        -1.616141314       -0.1881347931     27: T4 -1.1246446789 -1.62387216582 -0.180400391043
 28: T4       -1.602221647        0.7162037980         1.110280047     28: T4 -1.6551030097 0.7090314127 1.1172837598
 29: T4       -2.098459016         1.114549384         1.825333268     29: T4 -2.1505527479 1.1082495349 1.8323965397
 30: T4      -0.6854761647        0.8591880095         1.345577891     30: T4 -0.738096409 0.8520761315 1.3515249663
 31: T4       -1.548391535        0.7855005431         1.231936450     31: T4 -1.60113864527 0.778447598678 1.23881252389
 32: T4        1.646809632        -1.509311276        0.2489881582     32: T4 1.5935968634 -1.5162031136 0.253190706
 33: T4        2.088242093        -2.354339617        0.1635696260     33: T4 2.0350462325 -2.3613136208 0.1686772447
 34: T4       0.7203807555        -1.707624206        0.1124840994     34: T4 0.6670619414 -1.7148358814 0.11787662
 35: T4        1.584724240        -1.642871547        0.2205793891     35: T4 1.53150006014 -1.64981484543 0.225050127755
 36: T4        1.035728181        0.9817938422         1.554376291     36: T4 0.9832553162 0.9749667697 1.558402157
 37: T4        1.374946767        0.8713174739E-01     1.581621969     37: T4 1.3228955707 0.0804575834 1.5854142521
 38: T4        1.284598170         1.306564738        0.6890327558     38: T4 1.2310191922 1.2997065452 0.6927295977
 39: T4        1.111010614        0.9088408931         1.447089654     39: T4 1.05845013186 0.902029410924 1.45104349925
 40: T4        1.528776360        0.9447949327        -1.149883339     40: T4 1.473201012 0.9374836147 -1.1464303009
 41: T4        1.729912198        0.6427650181E-01   -0.8329235502     41: T4 1.6750689257 0.0571263643 -0.8294881973
 42: T4       0.6310153271        0.8831569717        -1.476161947     42: T4 0.5751039877 0.8753824147 -1.471694833
 43: T4        1.439599930        0.8241875475        -1.151076260     43: T4 1.38407528593 0.816837562411 -1.14749567216


r31643/odata.new 2016-12-14 17:30:14.197987101 +0000 r31642/odata.new 2016-12-14 17:30:16.834020959 +0000
  3: VALUES            1  3: VALUES            1
  4: EFSTEPS           1  4: EFSTEPS           1
  5: STEPS          1000  5: STEPS          1000
  6: GRADIENTS         1  6: GRADIENTS         1
  7: SUMMARY           1  7: SUMMARY           1
  8: UPDATES       6000  10  8: UPDATES       6000  10
  9: BFGSMIN      9: BFGSMIN    
 10: BFGSCONV            0.0000010000 10: BFGSCONV            0.0000010000
 11: NOHESS 11: NOHESS
 12: POINTS 12: POINTS
 13: T4       -1.193068800        0.6749915364        -1.635597597     13: T4       -1.195081123        0.6738776874        -1.634587436    
 14: T4       -1.747085246         1.273701506        -2.136440875     14: T4       -1.749799241         1.272205210        -2.135110988    
 15: T4       -1.442233336        0.8237861713       -0.7234523063     15: T4       -1.443237056        0.8230951142       -0.7222362800    
 16: T4       -1.295885656        0.7706811443        -1.582945977     16: T4       -1.297858689        0.7695724599        -1.581868534    
 17: T4       -1.012772682        -1.753180989       -0.1693384804     17: T4       -1.012583914        -1.753488816       -0.1672664593    
 18: T4       -1.365846468        -1.169720838        0.5023347986     18: T4       -1.365017921        -1.169754219        0.5045043576    
 19: T4       -1.113314397        -1.266181464       -0.9872349690     19: T4       -1.114164725        -1.266938715       -0.9853020191    
 20: T4       -1.070840939        -1.616149236       -0.1880568154     20: T4       -1.070703288        -1.616479462       -0.1859901111    
 21: T4       -1.602273771        0.7161912896         1.110240591     21: T4       -1.601161619        0.7164241164         1.111694040    
 22: T4       -2.098452700         1.115143504         1.824996103     22: T4       -2.096611357         1.115642239         1.826806820    
 23: T4      -0.6855040882        0.8589141780         1.345602793     23: T4      -0.6841550184        0.8594688352         1.345935246    
 24: T4       -1.548433080        0.7855322380         1.231867122     24: T4       -1.547197255        0.7858403024         1.233222804    
 25: T4        1.646927273        -1.509297805        0.2486921425     25: T4        1.647538254        -1.508810410        0.2476009860    
 26: T4        2.088289535        -2.354460022        0.1642408446     26: T4        2.088987623        -2.353920917        0.1630875247    
 27: T4       0.7205043385        -1.707658378        0.1122169844     27: T4       0.7210033320        -1.707443178        0.1122869000    
 28: T4        1.584833655        -1.642881312        0.2204108907     28: T4        1.585441451        -1.642422142        0.2194604078    
 29: T4        1.035637034        0.9813223958         1.554508294     29: T4        1.037196707        0.9823594734         1.552812437    
 30: T4        1.375052142        0.8672533715E-01     1.581440193     30: T4        1.376836961        0.8785028716E-01     1.579824532    
 31: T4        1.284459058         1.306460631        0.6892889181     31: T4        1.284960583         1.307099249        0.6871398777    
 32: T4        1.110938484        0.9084247959         1.447197383     32: T4        1.112391522        0.9094221146         1.445453779    
 33: T4        1.528660937        0.9451459963        -1.149782595     33: T4        1.527142403        0.9448763184        -1.152020021    
 34: T4        1.729976133        0.6457940008E-01   -0.8330705783     34: T4        1.729010316        0.6451906797E-01   -0.8350779173    
 35: T4       0.6309222436        0.8834100202        -1.476104135     35: T4       0.6290453783        0.8827751184        -1.477284553    
 36: T4        1.439510327        0.8245198983        -1.151012730     36: T4        1.438016677        0.8242302661        -1.153085392    


r31643/output 2016-12-14 17:30:14.561991771 +0000 r31642/output 2016-12-14 17:30:17.170025331 +0000
 37:  fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-09 37:  fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-09
 38:  fetchz> Number of updates in LBFGS=     6000 38:  fetchz> Number of updates in LBFGS=     6000
 39:  fetchz> Number of updates in mind=  10 39:  fetchz> Number of updates in mind=  10
 40:  fetchz> Initial guess for diagonal elements in LBFGS=     0.1000 40:  fetchz> Initial guess for diagonal elements in LBFGS=     0.1000
 41:  fetchz> Maximum step size in LBFGS energy minimization=     0.2000 41:  fetchz> Maximum step size in LBFGS energy minimization=     0.2000
 42:  fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000 42:  fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 43:  fetchz> Warnings will be issued if atoms become closer than 0.5 units 43:  fetchz> Warnings will be issued if atoms become closer than 0.5 units
 44:   44:  
 45:   45:  
 46:  rotcon> Rotational constants (in cm-1) and principal moments of inertia:  46:  rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
 47:         0.16986         0.17443         0.21018       286.41305       345.13016       354.41757 47:         0.16986         0.17442         0.21019       286.40692       345.13905       354.41041
 48:  symmetry> The full molecular point group is C1  . 48:  symmetry> The full molecular point group is C1  .
 49:  symmetry> The largest Abelian subgroup of the full molecular point group is C1  . 49:  symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 50:  symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010 50:  symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 51:  symmetry> Order of full point group=     1 51:  symmetry> Order of full point group=     1
 52:  OPTIM> Using translational/rotational ev shift=     1000000.000     52:  OPTIM> Using translational/rotational ev shift=     1000000.000    
 53:  mylbfgs> Resetting LBFGS minimiser 53:  mylbfgs> Resetting LBFGS minimiser
 54:  Warning: called POTENTIAL with ATOMRIGIDCOORDT = FALSE but coords appear to be  54:  mylbfgs> Energy and RMS force=    -196.2907788        0.7355867271E-06 after      0 steps
 55:  atomistic 55:  mylbfgs> Final energy is   -196.29077884563037    
 56:   6.013470396786073E-154  5.599398399935591E-067  3.059988346183144E-057 
 57:   6.013470016999068E-154  1.314519131481195E-047  6.013470462947525E-154 
 58:   6.013470018753206E-154  7.494016989302294E-067  6.047094179525087E-154 
 59:   3.242456618856087E-086  5.394614601753971E-062  6.013470017007231E-154 
 60:   4.666326665829313E-062  6.047094201752685E-154  6.013584976171409E-154 
 61:   5.599435188631848E-067  1.085518592352568E-042  6.013470016999068E-154 
 62:   8.980608720001246E-067  6.013470441154758E-154  1.576100889312977E-052 
 63:   3.854667473167502E-057  1.516152350103518E-153  8.242221632162499E-072 
 64:   6.124849638797789E-062  6.013470017006897E-154  5.157214178724330E-062 
 65:   6.038342711377408E-154  3.252667533263906E-086  9.057979616195598E-043 
 66:   6.975463545742182E+096  6.013470016999095E-154  4.183948187471697E-062 
 67:   6.013470485433559E-154  8.544060041247327E-072  9.743698345796014E-072 
 68:  mylbfgs> Energy and RMS force=    -196.2907564        0.6813882742E-02 after      0 steps 
 69:  mylbfgs> Energy and RMS force=    -196.2907615        0.5394515263E-02 after      1 steps, step:  0.16714E-03 
 70:  mylbfgs> Energy and RMS force=    -196.2907691        0.3895064317E-02 after      2 steps, step:  0.42124E-03 
 71:  mylbfgs> Energy and RMS force=    -196.2907714        0.5672941494E-02 after      3 steps, step:  0.41390E-03 
 72:  mylbfgs> Energy and RMS force=    -196.2907737        0.2659262192E-02 after      4 steps, step:  0.14355E-03 
 73:  mylbfgs> Energy and RMS force=    -196.2907746        0.2253206301E-02 after      5 steps, step:  0.10472E-03 
 74:  mylbfgs> Energy and RMS force=    -196.2907758        0.2480176884E-02 after      6 steps, step:  0.23578E-03 
 75:  mylbfgs> Energy and RMS force=    -196.2907772        0.3536449534E-02 after      7 steps, step:  0.36335E-03 
 76:  mylbfgs> Energy and RMS force=    -196.2907781        0.1567187649E-02 after      8 steps, step:  0.21635E-03 
 77:  mylbfgs> Energy and RMS force=    -196.2907784        0.1037105758E-02 after      9 steps, step:  0.10808E-03 
 78:  mylbfgs> Energy and RMS force=    -196.2907785        0.6993087726E-03 after     10 steps, step:  0.33835E-04 
 79:  mylbfgs> Energy and RMS force=    -196.2907786        0.5684092099E-03 after     11 steps, step:  0.28011E-04 
 80:  mylbfgs> Energy and RMS force=    -196.2907787        0.7145563981E-03 after     12 steps, step:  0.80103E-04 
 81:  mylbfgs> Energy and RMS force=    -196.2907787        0.9395375460E-03 after     13 steps, step:  0.75364E-04 
 82:  mylbfgs> Energy and RMS force=    -196.2907788        0.3810108922E-03 after     14 steps, step:  0.14441E-04 
 83:  mylbfgs> Energy and RMS force=    -196.2907788        0.2141279962E-03 after     15 steps, step:  0.20748E-04 
 84:  mylbfgs> Energy and RMS force=    -196.2907788        0.1716028265E-03 after     16 steps, step:  0.23983E-04 
 85:  mylbfgs> Energy and RMS force=    -196.2907788        0.9608732222E-04 after     17 steps, step:  0.21997E-04 
 86:  mylbfgs> Energy and RMS force=    -196.2907788        0.8546969372E-04 after     18 steps, step:  0.18579E-04 
 87:  mylbfgs> Energy and RMS force=    -196.2907788        0.1110130830E-03 after     19 steps, step:  0.18225E-04 
 88:  mylbfgs> Energy and RMS force=    -196.2907788        0.8587199668E-04 after     20 steps, step:  0.14351E-04 
 89:  mylbfgs> Energy and RMS force=    -196.2907788        0.2958500462E-04 after     21 steps, step:  0.37942E-05 
 90:  mylbfgs> Energy and RMS force=    -196.2907788        0.2086284593E-04 after     22 steps, step:  0.18602E-05 
 91:  mylbfgs> Energy and RMS force=    -196.2907788        0.2022809214E-04 after     23 steps, step:  0.18236E-05 
 92:  mylbfgs> Energy and RMS force=    -196.2907788        0.2812893248E-04 after     24 steps, step:  0.35661E-05 
 93:  mylbfgs> Energy and RMS force=    -196.2907788        0.1187610329E-04 after     25 steps, step:  0.12825E-05 
 94:  mylbfgs> Energy and RMS force=    -196.2907788        0.7567432507E-05 after     26 steps, step:  0.49014E-06 
 95:  mylbfgs> Energy and RMS force=    -196.2907788        0.4876308721E-05 after     27 steps, step:  0.78712E-06 
 96:  mylbfgs> Energy and RMS force=    -196.2907788        0.5133955658E-05 after     28 steps, step:  0.70366E-06 
 97:  mylbfgs> Energy and RMS force=    -196.2907788        0.3674726587E-05 after     29 steps, step:  0.62806E-06 
 98:  mylbfgs> Energy and RMS force=    -196.2907788        0.3385612908E-05 after     30 steps, step:  0.51934E-06 
 99:  mylbfgs> Energy and RMS force=    -196.2907788        0.3903574367E-05 after     31 steps, step:  0.87897E-06 
100:  mylbfgs> Energy and RMS force=    -196.2907788        0.3286693392E-05 after     32 steps, step:  0.32478E-06 
101:  mylbfgs> Energy and RMS force=    -196.2907788        0.1304070513E-05 after     33 steps, step:  0.16644E-06 
102:  mylbfgs> Energy and RMS force=    -196.2907788        0.9661712374E-06 after     34 steps, step:  0.79847E-07 
103:  mylbfgs> Final energy is   -196.29077884563003     
104:  geopt> Number of zero/imaginary eigenvalues assumed to be      6 56:  geopt> Number of zero/imaginary eigenvalues assumed to be      6
105:  potential> allocating hessian with dimension         72 57:  potential> allocating hessian with dimension         72
106:  geopt>     36 Hessian eigenvalues: 58:  geopt>     36 Hessian eigenvalues:
107:      274.9253566         254.3040499         217.5918987         163.1642154         150.3795383         146.7111694     59:      274.9253475         254.3040411         217.5919076         163.1642144         150.3795440         146.7111725    
108:      128.3741840         110.3165938         92.40451817         87.03394091         73.21708989         68.58217604     60:      128.3742019         110.3165959         92.40452338         87.03392928         73.21709111         68.58217493    
109:      61.85706853         49.42637091         46.30780289         25.93174934         23.43246286         20.54885225     61:      61.85706325         49.42636209         46.30780135         25.93174958         23.43246288         20.54885279    
110:      19.71608066         18.84045720         17.16009383         15.23495314         11.02653737         8.712241573     62:      19.71607992         18.84045572         17.16009193         15.23495327         11.02653581         8.712242593    
111:      6.886310336         3.464456934         2.784425669         1.732577752         1.122760369        0.8394276657     63:      6.886309398         3.464456559         2.784423630         1.732578120         1.122760395        0.8394274517    
112:     0.1014619238E-07    0.1890817858E-13   -0.2542813931E-13   -0.9260312340E-13   -0.1108926018E-07   -0.3717515921E-07 64:     0.8726787066E-08    0.8788941836E-13    0.4823441827E-13   -0.1851113387E-13   -0.1808909018E-08   -0.6854240786E-08
113:  geopt> Frequencies in specified units: 65:  geopt> Frequencies in specified units:
114:      16.58087322         15.94691349         14.75099653         12.77357489         12.26293351         12.11243862     66:      16.58087294         15.94691321         14.75099684         12.77357485         12.26293374         12.11243875    
115:      11.33023318         10.50317066         9.612726885         9.329198299         8.556698539         8.281435626     67:      11.33023398         10.50317075         9.612727156         9.329197676         8.556698610         8.281435560    
116:      7.864926480         7.030389101         6.804983680         5.092322588         4.840708921         4.533084188     68:      7.864926144         7.030388474         6.804983567         5.092322611         4.840708924         4.533084247    
117:      4.440279345         4.340559549         4.142474361         3.903197810         3.320623040         2.951650652     69:      4.440279261         4.340559378         4.142474131         3.903197827         3.320622805         2.951650825    
118:      2.624178031         1.861305169         1.668659842         1.316274193         1.059603874        0.9162028518     70:      2.624177852         1.861305069         1.668659231         1.316274333         1.059603886        0.9162027350    
119:     0.1007283097E-03    0.1375070128E-06    0.1594620309E-06    0.3043076131E-06    0.1053055563E-03    0.1928086077E-03 71:     0.9341727392E-04    0.2964614956E-06    0.2196233555E-06    0.1360556279E-06    0.4253127106E-04    0.8279034235E-04
120:  geopt> Log product of       30 positive Hessian eigenvalues=      100.7344451239 72:  geopt> Log product of       30 positive Hessian eigenvalues=      100.7344437323
121:  geopt> X component of inertia tensor=           62.7029195949 73:  geopt> X component of inertia tensor=           62.7029186600
122:  geopt> Y component of inertia tensor=           81.4458220070 74:  geopt> Y component of inertia tensor=           81.4458224749
123:  geopt> Z component of inertia tensor=           84.1025779807 75:  geopt> Z component of inertia tensor=           84.1025811905
124:  rotcon> Rotational constants (in cm-1) and principal moments of inertia:  76:  rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
125:         0.16986         0.17442         0.21019       286.40692       345.13904       354.41040 77:         0.16986         0.17442         0.21019       286.40692       345.13905       354.41041
126:  symmetry> The full molecular point group is C1  . 78:  symmetry> The full molecular point group is C1  .
127:  symmetry> The largest Abelian subgroup of the full molecular point group is C1  . 79:  symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
128:  symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010 80:  symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
129:  symmetry> Order of full point group=     1 81:  symmetry> Order of full point group=     1
130:   82:  
131:  geopt>                          **** CONVERGED **** 83:  geopt>                          **** CONVERGED ****
132:   84:  
133:   85:  
134:  Elapsed time=                                 0.01 86:  Elapsed time=                                 0.02
135:  OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0 87:  OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
136:  OPTIM> # of energy+gradient calls=                35 time=           0.00 %=  0.0 88:  OPTIM> # of energy+gradient calls=                 1 time=           0.00 %=  0.0
137:  OPTIM> # of energy+gradient+Hessian calls=         1 time=           0.00 %= 11.1 89:  OPTIM> # of energy+gradient+Hessian calls=         1 time=           0.00 %=  0.0


r31643/points 2016-12-14 17:30:14.921996402 +0000 r31642/points 2016-12-14 17:30:17.506029660 +0000
  1:      -1.237647392        0.7165175873        -1.612701936      1:      -1.293626628        0.7080152586        -1.606118405    
  2:      -1.038038131        -1.693698480       -0.1775382786      2:      -1.091748350        -1.701421259       -0.1698025583    
  3:      -1.578860085        0.7462776756         1.163077328      3:      -1.631683184        0.7391571261         1.170025648    
  4:       1.619865387        -1.567274680        0.2366591254      4:       1.566647666        -1.574188851        0.2409780645    
  5:       1.068399768        0.9501332200         1.507815299      5:       1.015888879        0.9433129135         1.511809909    
  6:       1.490074960        0.8924529109        -1.150401051      6:       1.434521617        0.8851248119        -1.146892658    
  7:      -1.113681659       -0.5390520590        0.6462771650      7:      -1.113704104       -0.5381717075        0.6472334114    
  8:      0.5844369172        -2.152497136        -1.949313979      8:      0.5829204855        -2.152162278        -1.948424745    
  9:     -0.1150405501        0.6744746230         1.430525879      9:     -0.1151102437        0.6760534253         1.430117023    
 10:       1.701002314         1.044403024        -1.373801009     10:       1.699287916         1.043678854        -1.375139168    
 11:       2.450609282        0.2884525008        0.6352617830     11:       2.450883531        0.2894794337        0.6340562677    
 12:       1.704520710        0.4309389599        -1.349120649     12:       1.703469228        0.4317433152        -1.349819993    
 13:       0.000000000         0.000000000         0.000000000     
 14:       0.000000000         0.000000000         0.000000000     
 15:       0.000000000         0.000000000         0.000000000     
 16:       0.000000000         0.000000000         0.000000000     
 17:       0.000000000         0.000000000         0.000000000     
 18:       0.000000000         0.000000000         0.000000000     
 19:       0.000000000         0.000000000         0.000000000     
 20:       0.000000000         0.000000000         0.000000000     
 21:       0.000000000         0.000000000         0.000000000     
 22:       0.000000000         0.000000000         0.000000000     
 23:       0.000000000         0.000000000         0.000000000     
 24:       0.000000000         0.000000000         0.000000000     
 25:      -1.237650609        0.7165363043        -1.612725877     
 26:      -1.037997437        -1.693707448       -0.1775125338     
 27:      -1.578848715        0.7462785805         1.163080473     
 28:       1.619839607        -1.567252793        0.2366523220     
 29:       1.068388238        0.9500891316         1.507813904     
 30:       1.490063422        0.8924644593        -1.150397801     
 31:      -1.113690224       -0.5390845943        0.6462600799     
 32:      0.5843631722        -2.152491547        -1.949328780     
 33:     -0.1150395421        0.6744897989         1.430456274     
 34:       1.700964595         1.044367205        -1.373768636     
 35:       2.450629750        0.2885075270        0.6352993755     
 36:       1.704518322        0.4309300707        -1.349115037     
 37:       0.000000000         0.000000000         0.000000000     
 38:       0.000000000         0.000000000         0.000000000     
 39:       0.000000000         0.000000000         0.000000000     
 40:       0.000000000         0.000000000         0.000000000     
 41:       0.000000000         0.000000000         0.000000000     
 42:       0.000000000         0.000000000         0.000000000     
 43:       0.000000000         0.000000000         0.000000000     
 44:       0.000000000         0.000000000         0.000000000     
 45:       0.000000000         0.000000000         0.000000000     
 46:       0.000000000         0.000000000         0.000000000     
 47:       0.000000000         0.000000000         0.000000000     
 48:       0.000000000         0.000000000         0.000000000     
 49:      -1.237656459        0.7165623499        -1.612751363     
 50:      -1.037987813        -1.693716365       -0.1774832370     
 51:      -1.578844180        0.7462788429         1.163060404     
 52:       1.619884702        -1.567207792        0.2366510138     
 53:       1.068371394        0.9499783779         1.507834595     
 54:       1.490026863        0.8925128206        -1.150400925     
 55:      -1.113718067       -0.5391645131        0.6462142513     
 56:      0.5841533335        -2.152482891        -1.949361240     
 57:     -0.1150483358        0.6745489329         1.430277277     
 58:       1.700869293         1.044255676        -1.373703913     
 59:       2.450701132        0.2886551108        0.6354012316     
 60:       1.704521571        0.4309009565        -1.349108051     
 61:       0.000000000         0.000000000         0.000000000     
 62:       0.000000000         0.000000000         0.000000000     
 63:       0.000000000         0.000000000         0.000000000     
 64:       0.000000000         0.000000000         0.000000000     
 65:       0.000000000         0.000000000         0.000000000     
 66:       0.000000000         0.000000000         0.000000000     
 67:       0.000000000         0.000000000         0.000000000     
 68:       0.000000000         0.000000000         0.000000000     
 69:       0.000000000         0.000000000         0.000000000     
 70:       0.000000000         0.000000000         0.000000000     
 71:       0.000000000         0.000000000         0.000000000     
 72:       0.000000000         0.000000000         0.000000000     
 73:      -1.237688073        0.7165277020        -1.612752503     
 74:      -1.037949348        -1.693674956       -0.1775317605     
 75:      -1.578882206        0.7463206667         1.163068049     
 76:       1.619926003        -1.567255242        0.2366192435     
 77:       1.068358095        0.9499101731         1.507862265     
 78:       1.490030035        0.8925798900        -1.150354808     
 79:      -1.113715021       -0.5391690117        0.6461928441     
 80:      0.5839682116        -2.152521980        -1.949368278     
 81:     -0.1151701943        0.6746205618         1.430178166     
 82:       1.700756848         1.044106491        -1.373707282     
 83:       2.450820002        0.2887647689        0.6355161616     
 84:       1.704498771        0.4309469980        -1.349115883     
 85:       0.000000000         0.000000000         0.000000000     
 86:       0.000000000         0.000000000         0.000000000     
 87:       0.000000000         0.000000000         0.000000000     
 88:       0.000000000         0.000000000         0.000000000     
 89:       0.000000000         0.000000000         0.000000000     
 90:       0.000000000         0.000000000         0.000000000     
 91:       0.000000000         0.000000000         0.000000000     
 92:       0.000000000         0.000000000         0.000000000     
 93:       0.000000000         0.000000000         0.000000000     
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676:       1.619995964        -1.567253859        0.2364280404     
677:       1.068333322        0.9497033654         1.507946137     
678:       1.489987020        0.8928132631        -1.150307043     
679:      -1.113686130       -0.5391639409        0.6462691868     
680:      0.5840516510        -2.152546254        -1.949295505     
681:     -0.1154326125        0.6747332856         1.429916772     
682:       1.700422736         1.043332698        -1.373994974     
683:       2.450943484        0.2886252557        0.6354940141     
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698:      -1.037957043        -1.693693505       -0.1774528017     
699:      -1.578891083        0.7463015299         1.163034304     
700:       1.619995900        -1.567253844        0.2364279856     
701:       1.068333363        0.9497034683         1.507946217     
702:       1.489986996        0.8928132611        -1.150307006     
703:      -1.113686204       -0.5391640039        0.6462693840     
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705:     -0.1154328593        0.6747334480         1.429916534     
706:       1.700422777         1.043332826        -1.373994903     
707:       2.450943537        0.2886251923        0.6354939273     
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721:      -1.237673585        0.7165372182        -1.612738199     
722:      -1.037957092        -1.693693549       -0.1774527561     
723:      -1.578891078        0.7463016236         1.163034281     
724:       1.619995868        -1.567253821        0.2364279158     
725:       1.068333363        0.9497034585         1.507946236     
726:       1.489987030        0.8928133040        -1.150306991     
727:      -1.113686265       -0.5391640110        0.6462695547     
728:      0.5840518123        -2.152546044        -1.949296018     
729:     -0.1154330226        0.6747335874         1.429916356     
730:       1.700422774         1.043332983        -1.373994874     
731:       2.450943631        0.2886250849        0.6354939248     
732:       1.704682113        0.4313073307        -1.348939934     
733:       0.000000000         0.000000000         0.000000000     
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746:      -1.037957143        -1.693693569       -0.1774526758     
747:      -1.578891131        0.7463017949         1.163034287     
748:       1.619995838        -1.567253734        0.2364278283     
749:       1.068333332        0.9497033901         1.507946218     
750:       1.489987147        0.8928133529        -1.150307038     
751:      -1.113686345       -0.5391640168        0.6462698494     
752:      0.5840520003        -2.152545837        -1.949296296     
753:     -0.1154332292        0.6747337682         1.429916000     
754:       1.700422793         1.043333287        -1.373994882     
755:       2.450943803        0.2886248809        0.6354940039     
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770:      -1.037957147        -1.693693577       -0.1774525921     
771:      -1.578891176        0.7463018769         1.163034289     
772:       1.619995856        -1.567253789        0.2364277960     
773:       1.068333323        0.9497033060         1.507946159     
774:       1.489987170        0.8928133801        -1.150307075     
775:      -1.113686403       -0.5391640457        0.6462699781     
776:      0.5840520935        -2.152545804        -1.949296323     
777:     -0.1154333025        0.6747338337         1.429915944     
778:       1.700422823         1.043333348        -1.373994863     
779:       2.450943879        0.2886248504        0.6354940897     
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793:      -1.237673530        0.7165370519        -1.612738104     
794:      -1.037957130        -1.693693539       -0.1774526083     
795:      -1.578891180        0.7463018397         1.163034289     
796:       1.619995870        -1.567253788        0.2364278254     
797:       1.068333311        0.9497033065         1.507946156     
798:       1.489987167        0.8928133628        -1.150307072     
799:      -1.113686373       -0.5391640429        0.6462699291     
800:      0.5840520616        -2.152545831        -1.949296261     
801:     -0.1154332323        0.6747337971         1.429915980     
802:       1.700422831         1.043333310        -1.373994883     
803:       2.450943840        0.2886248840        0.6354940718     
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818:      -1.037957117        -1.693693513       -0.1774526097     
819:      -1.578891192        0.7463018451         1.163034291     
820:       1.619995885        -1.567253799        0.2364278328     
821:       1.068333301        0.9497032887         1.507946150     
822:       1.489987169        0.8928133477        -1.150307075     
823:      -1.113686365       -0.5391640582        0.6462699546     
824:      0.5840520736        -2.152545829        -1.949296236     
825:     -0.1154332177        0.6747337971         1.429915964     
826:       1.700422852         1.043333312        -1.373994899     
827:       2.450943821        0.2886249039        0.6354940804     
828:       1.704682130        0.4313072488        -1.348939892     
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838:       0.000000000         0.000000000         0.000000000     22:       0.000000000         0.000000000         0.000000000    


r31643/points.final 2016-12-14 17:30:15.270000877 +0000 r31642/points.final 2016-12-14 17:30:17.838033938 +0000
  1:     -1.19306879985750        0.674991536381793        -1.63559759662158      1:     -1.19508112346158        0.673877687393137        -1.63458743640322    
  2:     -1.74708524584412         1.27370150596317        -2.13644087540287      2:     -1.74979924141330         1.27220520964755        -2.13511098802608    
  3:     -1.44223333586426        0.823786171268547       -0.723452306316566      3:     -1.44323705619318        0.823095114225622       -0.722236280005768    
  4:     -1.29588565582596        0.770681144298817        -1.58294597684167      4:     -1.29785868851926        0.769572459908115        -1.58186853434598    
  5:     -1.01277268192760        -1.75318098913295       -0.169338480351878      5:     -1.01258391386875        -1.75348881649811       -0.167266459299796    
  6:     -1.36584646768499        -1.16972083779433        0.502334798565056      6:     -1.36501792094184        -1.16975421904639        0.504504357568917    
  7:     -1.11331439658988        -1.26618146400743       -0.987234968998484      7:     -1.11416472524990        -1.26693871452050       -0.985302019055540    
  8:     -1.07084093879289        -1.61614923558981       -0.188056815361141      8:     -1.07070328826018        -1.61647946212650       -0.185990111054293    
  9:     -1.60227377084807        0.716191289578079         1.11024059128487      9:     -1.60116161906413        0.716424116401643         1.11169403980181    
 10:     -2.09845269974378         1.11514350435252         1.82499610252395     10:     -2.09661135724785         1.11564223856101         1.82680681962986    
 11:    -0.685504088165923        0.858914178018534         1.34560279307237     11:    -0.684155018417797        0.859468835176053         1.34593524625784    
 12:     -1.54843307999107        0.785532238028727         1.23186712159798     12:     -1.54719725464061        0.785840302371286         1.23322280387762    
 13:      1.64692727344358        -1.50929780489333        0.248692142531389     13:      1.64753825403314        -1.50881040990357        0.247600985995056    
 14:      2.08828953486532        -2.35446002155129        0.164240844574151     14:      2.08898762314988        -2.35392091709551        0.163087524698182    
 15:     0.720504338526171        -1.70765837774916        0.112216984368879     15:     0.721003332028188        -1.70744317768400        0.112286899997578    
 16:      1.58483365504267        -1.64288131191681        0.220410890699317     16:      1.58544145076982        -1.64242214172588        0.219460407750826    
 17:      1.03563703407650        0.981322395786271         1.55450829391641     17:      1.03719670683415        0.982359473393969         1.55281243699821    
 18:      1.37505214197680        0.867253371505323E-01     1.58144019339415     18:      1.37683696132207        0.878502871629151E-01     1.57982453206327    
 19:      1.28445905830715         1.30646063096014        0.689288918101261     19:      1.28496058283987         1.30709924889694        0.687139877682005    
 20:      1.11093848399318        0.908424795937066         1.44719738311666     20:      1.11239152249120        0.909422114627494         1.44545377924546    
 21:      1.52866093698839        0.945145996323415        -1.14978259475167     21:      1.52714240263719        0.944876318402147        -1.15202002090461    
 22:      1.72997613322081        0.645794000796536E-01   -0.833070578330205     22:      1.72901031630682        0.645190679653188E-01   -0.835077917304997    
 23:     0.630922243601143        0.883410020203988        -1.47610413502768     23:     0.629045378306481        0.882775118363678        -1.47728455300468    
 24:      1.43951032709434        0.824519898303867        -1.15101272974270     24:      1.43801667655958        0.824230266103600        -1.15308539216167    


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hdiff - version: 2.1.0