      43
 i =        0, time =        0.000, E =     -1113.2177355724
  N         0.0024668633        0.0012826460        0.0005560525
  C         0.0024063480       -0.0012399732        0.0012400849
  N         0.0023832680        0.0003352611        0.0007468997
  C         0.0021099549        0.0012722734        0.0006260428
  C         0.0027797266        0.0009570467        0.0007684202
  C         0.0008362132        0.0010835944        0.0009594674
  C         0.0025702461       -0.0000809400        0.0009137139
  C         0.0032645911        0.0006001468        0.0011292235
  H         0.0013259761        0.0002461588        0.0001514441
  H         0.0061633973       -0.0026285809        0.0004187752
  H         0.0020195494       -0.0012617915       -0.0003698658
  H         0.0043586253        0.0015243892        0.0015862281
  H         0.0035628667        0.0004671363        0.0011250923
  H         0.0035937250       -0.0004590589        0.0019897863
  H         0.0004364734        0.0007988850        0.0026820839
  H         0.0010829514        0.0005031681       -0.0003468065
  H         0.0054412441        0.0008282033        0.0005073393
  H         0.0025437150       -0.0017540258       -0.0009031755
  H         0.0034899998       -0.0007952146       -0.0019613287
  B         0.0000691091        0.0009000599        0.0023410032
  F         0.0013843021        0.0007436604        0.0027554334
  F         0.0021433175        0.0010971910       -0.0010857815
  F         0.0009392979       -0.0000099760        0.0022782423
  F         0.0001539818       -0.0004297910        0.0026395938
  N         0.0023795763       -0.0010224272       -0.0026836316
  C         0.0027856557       -0.0006817466       -0.0016364608
  N         0.0047866907       -0.0005187348       -0.0032296742
  C         0.0029176485       -0.0008256647       -0.0029872132
  C         0.0027728306       -0.0007469597       -0.0012014490
  C         0.0031373074       -0.0011908910       -0.0012267633
  C         0.0018165886       -0.0002795257       -0.0020779655
  C         0.0025670840       -0.0015894797       -0.0029582280
  H         0.0014798659        0.0029022217        0.0030822430
  H         0.0011508640       -0.0042555606       -0.0067379603
  H        -0.0024871555       -0.0025418762       -0.0008579056
  H         0.0048488974       -0.0004378613       -0.0005655253
  H         0.0028711550       -0.0001321987       -0.0020252932
  H         0.0016844546        0.0010529770       -0.0007476184
  H         0.0037201938       -0.0034221916       -0.0023536897
  H         0.0022020442        0.0028021895        0.0002285773
  H         0.0007425723        0.0050673675       -0.0034543175
  H        -0.0008520452       -0.0021738134       -0.0037342204
  H         0.0040796541        0.0012480451       -0.0030708497
      43
 i =        1, time =        0.500, E =     -1113.2167532515
  N         0.0024861306        0.0012279879        0.0005589902
  C         0.0024281721       -0.0011901103        0.0012919935
  N         0.0023869373        0.0003509003        0.0007322795
  C         0.0020983344        0.0012426883        0.0006086351
  C         0.0027408662        0.0009446795        0.0007246369
  C         0.0008418343        0.0011309208        0.0009483181
  C         0.0025685454       -0.0000586058        0.0009267025
  C         0.0032765431        0.0006091684        0.0011801342
  H         0.0014395745        0.0003225959        0.0004518479
  H         0.0058023154       -0.0029082377        0.0002479275
  H         0.0021952675       -0.0010430342       -0.0005085649
  H         0.0042732848        0.0014915154        0.0017136672
  H         0.0034365689        0.0002590487        0.0010903172
  H         0.0037088846       -0.0004537803        0.0020504001
  H         0.0004957160        0.0007073636        0.0026240578
  H         0.0010690371        0.0004091126       -0.0003748581
  H         0.0053528966        0.0008278669        0.0005043960
  H         0.0026896142       -0.0016512365       -0.0009983354
  H         0.0035036976       -0.0009996678       -0.0020477620
  B         0.0000011049        0.0007801282        0.0024098145
  F         0.0014507089        0.0007562532        0.0027354514
  F         0.0021369028        0.0010980725       -0.0010919024
  F         0.0009463206        0.0000023832        0.0022606279
  F         0.0001185358       -0.0003868819        0.0026373413
  N         0.0023560235       -0.0010136709       -0.0026837705
  C         0.0027494753       -0.0006083220       -0.0016519893
  N         0.0047949149       -0.0005076566       -0.0032263423
  C         0.0029348908       -0.0008277644       -0.0029283158
  C         0.0028414809       -0.0007591293       -0.0011933751
  C         0.0031127210       -0.0011838020       -0.0011520449
  C         0.0018415139       -0.0002670777       -0.0022131842
  C         0.0025675145       -0.0016431302       -0.0030046723
  H         0.0014744379        0.0027846973        0.0028946677
  H         0.0016317325       -0.0044371206       -0.0065760458
  H        -0.0026566946       -0.0027259494       -0.0010557251
  H         0.0049855559       -0.0006009559       -0.0008069749
  H         0.0026925613       -0.0000649335       -0.0018954007
  H         0.0016449319        0.0012088084       -0.0006131406
  H         0.0040882603       -0.0036304272       -0.0027379857
  H         0.0019197872        0.0027553733        0.0004659596
  H         0.0006439672        0.0047621069       -0.0033490518
  H        -0.0013534075       -0.0015135330       -0.0029911875
  H         0.0039754792        0.0010071233       -0.0030503123
      43
 i =        2, time =        1.000, E =     -1113.2151109515
  N         0.0025013563        0.0011680724        0.0005665434
  C         0.0024622159       -0.0011260271        0.0013432318
  N         0.0023889258        0.0003637458        0.0007210245
  C         0.0020866065        0.0012106901        0.0005892594
  C         0.0026974385        0.0009333761        0.0006786128
  C         0.0008581332        0.0011714979        0.0009350049
  C         0.0025722058       -0.0000376750        0.0009296703
  C         0.0032906575        0.0006158112        0.0012331420
  H         0.0015813444        0.0003971786        0.0008090923
  H         0.0053534191       -0.0032371015        0.0000162534
  H         0.0023907593       -0.0008093630       -0.0006391587
  H         0.0041825966        0.0014446012        0.0018313760
  H         0.0033004204        0.0000743839        0.0010645950
  H         0.0037845395       -0.0004391055        0.0020740645
  H         0.0005124756        0.0006480355        0.0025191719
  H         0.0010038207        0.0003822736       -0.0003749373
  H         0.0052226519        0.0008686884        0.0005544628
  H         0.0028083097       -0.0015536075       -0.0010543046
  H         0.0035238838       -0.0012201860       -0.0020939143
  B        -0.0000365923        0.0006519702        0.0024723612
  F         0.0015039480        0.0007671555        0.0027172475
  F         0.0021320056        0.0010978945       -0.0010979483
  F         0.0009535221        0.0000160775        0.0022425749
  F         0.0000787907       -0.0003390999        0.0026363885
  N         0.0023311984       -0.0010007053       -0.0026755138
  C         0.0027103214       -0.0005484344       -0.0016775361
  N         0.0047895568       -0.0004904985       -0.0032221354
  C         0.0029510358       -0.0008215426       -0.0028631226
  C         0.0029084283       -0.0007738835       -0.0011853469
  C         0.0030817708       -0.0011747288       -0.0010709865
  C         0.0018706347       -0.0002426163       -0.0023580358
  C         0.0025677789       -0.0016869295       -0.0030518629
  H         0.0014933746        0.0026503989        0.0026876646
  H         0.0021817809       -0.0045823542       -0.0063988456
  H        -0.0026839180       -0.0029861893       -0.0012684980
  H         0.0050723466       -0.0007672263       -0.0010784159
  H         0.0025150557       -0.0000243584       -0.0017647096
  H         0.0016722568        0.0012632560       -0.0004686108
  H         0.0044420228       -0.0037982787       -0.0031225681
  H         0.0017325869        0.0026530386        0.0005645863
  H         0.0004942096        0.0043897625       -0.0031779649
  H        -0.0018869633       -0.0008413516       -0.0022157815
  H         0.0039137230        0.0006936488       -0.0029948532
      43
 i =        3, time =        1.500, E =     -1113.2136879433
  N         0.0025123157        0.0011036660        0.0005786404
  C         0.0025025231       -0.0010513126        0.0013885636
  N         0.0023896214        0.0003739385        0.0007131199
  C         0.0020772120        0.0011767245        0.0005678947
  C         0.0026512287        0.0009228961        0.0006347805
  C         0.0008846380        0.0012044200        0.0009196473
  C         0.0025815954       -0.0000172074        0.0009226476
  C         0.0033064882        0.0006190386        0.0012881618
  H         0.0017359572        0.0004746269        0.0011764015
  H         0.0048834645       -0.0035865061       -0.0002180124
  H         0.0025766456       -0.0005654484       -0.0007594646
  H         0.0040903403        0.0013820686        0.0019375465
  H         0.0031621367       -0.0000710415        0.0010468597
  H         0.0038154225       -0.0004167637        0.0020572426
  H         0.0004911538        0.0006207067        0.0023765874
  H         0.0008836310        0.0004283929       -0.0003464607
  H         0.0050559827        0.0009424879        0.0006520450
  H         0.0028956569       -0.0014700629       -0.0010657066
  H         0.0035495124       -0.0014524666       -0.0020969858
  B        -0.0000437121        0.0005178595        0.0025316145
  F         0.0015443569        0.0007763349        0.0027005957
  F         0.0021285969        0.0010966883       -0.0011039471
  F         0.0009609325        0.0000307613        0.0022242210
  F         0.0000352044       -0.0002870444        0.0026367216
  N         0.0023047543       -0.0009835898       -0.0026593834
  C         0.0026764835       -0.0005022326       -0.0017140435
  N         0.0047716563       -0.0004669727       -0.0032167169
  C         0.0029643852       -0.0008085760       -0.0027932860
  C         0.0029715940       -0.0007918253       -0.0011766785
  C         0.0030449678       -0.0011640981       -0.0009830290
  C         0.0018968265       -0.0001979274       -0.0025022620
  C         0.0025680850       -0.0017218527       -0.0030998666
  H         0.0015588654        0.0025082296        0.0024528627
  H         0.0027111093       -0.0046987069       -0.0061856512
  H        -0.0025652583       -0.0033033086       -0.0014976893
  H         0.0050962574       -0.0009307545       -0.0013728919
  H         0.0023461355       -0.0000072561       -0.0016416945
  H         0.0017669833        0.0012202219       -0.0003123753
  H         0.0047664931       -0.0039310136       -0.0034948704
  H         0.0016577323        0.0025014463        0.0005033578
  H         0.0003115701        0.0039595420       -0.0029484040
  H        -0.0023745364       -0.0003013311       -0.0015019609
  H         0.0038856368        0.0003412474       -0.0029220506
      43
 i =        4, time =        2.000, E =     -1113.2109893476
  N         0.0025190873        0.0010353684        0.0005952089
  C         0.0025432275       -0.0009702769        0.0014221894
  N         0.0023890027        0.0003817899        0.0007084910
  C         0.0020722815        0.0011411304        0.0005445063
  C         0.0026039822        0.0009128961        0.0005976853
  C         0.0009202208        0.0012295199        0.0009027933
  C         0.0025966733        0.0000036482        0.0009060467
  C         0.0033232700        0.0006179061        0.0013449831
  H         0.0018856197        0.0005616332        0.0015044145
  H         0.0044526163       -0.0039142865       -0.0003888990
  H         0.0027286526       -0.0003137730       -0.0008666324
  H         0.0040021635        0.0013007008        0.0020269822
  H         0.0030280575       -0.0001628963        0.0010371756
  H         0.0038000944       -0.0003878112        0.0019994265
  H         0.0004371761        0.0006247155        0.0022020434
  H         0.0007106919        0.0005460183       -0.0002928432
  H         0.0048550163        0.0010396559        0.0007893421
  H         0.0029479167       -0.0014040582       -0.0010313937
  H         0.0035782509       -0.0016894390       -0.0020593802
  B        -0.0000237684        0.0003788401        0.0025874711
  F         0.0015725734        0.0007837422        0.0026853548
  F         0.0021266893        0.0010945266       -0.0011099319
  F         0.0009684922        0.0000461600        0.0022056220
  F        -0.0000115573       -0.0002316070        0.0026380053
  N         0.0022765565       -0.0009624959       -0.0026360556
  C         0.0026548976       -0.0004702948       -0.0017627289
  N         0.0047424494       -0.0004369435       -0.0032096891
  C         0.0029740185       -0.0007910190       -0.0027206541
  C         0.0030297091       -0.0008128800       -0.0011667329
  C         0.0030035919       -0.0011524577       -0.0008887536
  C         0.0019138132       -0.0001295378       -0.0026372437
  C         0.0025692019       -0.0017498676       -0.0031480893
  H         0.0016854999        0.0023594402        0.0021872046
  H         0.0031431764       -0.0047828872       -0.0059122133
  H        -0.0023114460       -0.0036505442       -0.0017386081
  H         0.0050501777       -0.0010862395       -0.0016847393
  H         0.0021958577       -0.0000094594       -0.0015317660
  H         0.0019219401        0.0010956853       -0.0001519996
  H         0.0050491069       -0.0040350123       -0.0038464955
  H         0.0017024786        0.0023138165        0.0002778985
  H         0.0001113928        0.0034836057       -0.0026700405
  H        -0.0027416300        0.0000104384       -0.0009152143
  H         0.0038761706       -0.0000102235       -0.0028508499
      43
 i =        5, time =        2.500, E =     -1113.2058145862
  N         0.0025219663        0.0009635846        0.0006160742
  C         0.0025800822       -0.0008871250        0.0014394486
  N         0.0023872465        0.0003876852        0.0007069726
  C         0.0020731852        0.0011041268        0.0005190729
  C         0.0025570974        0.0009030754        0.0005710868
  C         0.0009630447        0.0012475000        0.0008854671
  C         0.0026169784        0.0000255522        0.0008805923
  C         0.0033399788        0.0006115741        0.0014032149
  H         0.0020191442        0.0006641174        0.0017515166
  H         0.0041034692       -0.0041810810       -0.0004425026
  H         0.0028272586       -0.0000553366       -0.0009574522
  H         0.0039208873        0.0011985450        0.0020975104
  H         0.0029022511       -0.0001892976        0.0010376553
  H         0.0037412022       -0.0003529463        0.0019058099
  H         0.0003577417        0.0006592260        0.0020053878
  H         0.0004948227        0.0007243611       -0.0002218631
  H         0.0046290788        0.0011502547        0.0009579531
  H         0.0029670951       -0.0013554378       -0.0009546103
  H         0.0036088281       -0.0019239861       -0.0019815597
  B         0.0000205247        0.0002382491        0.0026388676
  F         0.0015893378        0.0007893571        0.0026716010
  F         0.0021262251        0.0010914360       -0.0011158521
  F         0.0009760365        0.0000619675        0.0021871143
  F        -0.0000604713       -0.0001738998        0.0026400985
  N         0.0022466372       -0.0009376805       -0.0026063543
  C         0.0026492148       -0.0004534467       -0.0018242623
  N         0.0047031199       -0.0004005801       -0.0032006112
  C         0.0029795426       -0.0007711368       -0.0026470203
  C         0.0030823340       -0.0008363967       -0.0011551200
  C         0.0029599033       -0.0011402264       -0.0007905395
  C         0.0019179783       -0.0000399850       -0.0027575747
  C         0.0025724731       -0.0017737358       -0.0031951992
  H         0.0018774221        0.0022068614        0.0018854302
  H         0.0034323912       -0.0048216032       -0.0055638291
  H        -0.0019374262       -0.0040038013       -0.0019826366
  H         0.0049296434       -0.0012283889       -0.0020071444
  H         0.0020699908       -0.0000270240       -0.0014407538
  H         0.0021177638        0.0009154003       -0.0000041741
  H         0.0052764199       -0.0041164590       -0.0041687620
  H         0.0018548510        0.0021085574       -0.0000906207
  H        -0.0000924839        0.0029749054       -0.0023527504
  H        -0.0029463981        0.0000669471       -0.0004861120
  H         0.0038655614       -0.0003192913       -0.0028040236
      43
 i =        6, time =        3.000, E =     -1113.1978333442
  N         0.0025211557        0.0008887093        0.0006410754
  C         0.0026110266       -0.0008051487        0.0014379673
  N         0.0023846815        0.0003917635        0.0007083749
  C         0.0020805825        0.0010658540        0.0004916671
  C         0.0025116358        0.0008932957        0.0005573760
  C         0.0010106097        0.0012598849        0.0008688967
  C         0.0026417988        0.0000488468        0.0008471950
  C         0.0033554124        0.0005993790        0.0014622564
  H         0.0021333195        0.0007850202        0.0018904301
  H         0.0038556172       -0.0043604305       -0.0003506962
  H         0.0028614402        0.0002090890       -0.0010285170
  H         0.0038481795        0.0010770634        0.0021515304
  H         0.0027925155       -0.0001425621        0.0010506595
  H         0.0036476263       -0.0003136319        0.0017806592
  H         0.0002624460        0.0007218096        0.0017981968
  H         0.0002530447        0.0009433641       -0.0001449560
  H         0.0043921689        0.0012660614        0.0011500489
  H         0.0029554641       -0.0013232315       -0.0008401638
  H         0.0036382853       -0.0021531070       -0.0018633554
  B         0.0000850388        0.0000988236        0.0026879566
  F         0.0015956988        0.0007933365        0.0026591994
  F         0.0021271924        0.0010874244       -0.0011216920
  F         0.0009833698        0.0000778617        0.0021687833
  F        -0.0001102865       -0.0001152292        0.0026426992
  N         0.0022150532       -0.0009094461       -0.0025710840
  C         0.0026601402       -0.0004523318       -0.0018982787
  N         0.0046547817       -0.0003582524       -0.0031892276
  C         0.0029809899       -0.0007509878       -0.0025739724
  C         0.0031297698       -0.0008614281       -0.0011417643
  C         0.0029171651       -0.0011276090       -0.0006928216
  C         0.0019085864        0.0000640788       -0.0028608154
  C         0.0025793929       -0.0017964938       -0.0032393093
  H         0.0021283465        0.0020459453        0.0015452949
  H         0.0035690863       -0.0048071470       -0.0051401113
  H        -0.0014581245       -0.0043380060       -0.0022239588
  H         0.0047279338       -0.0013517040       -0.0023301814
  H         0.0019734422       -0.0000549117       -0.0013756959
  H         0.0023306732        0.0007088110        0.0001074656
  H         0.0054427236       -0.0041823328       -0.0044557078
  H         0.0020847487        0.0018938507       -0.0005539606
  H        -0.0002864436        0.0024460974       -0.0020093654
  H        -0.0029749804       -0.0001045432       -0.0002138062
  H         0.0038351071       -0.0005522007       -0.0027966694
      43
 i =        7, time =        3.500, E =     -1113.1880282640
  N         0.0025170513        0.0008113086        0.0006700422
  C         0.0026357091       -0.0007263211        0.0014178650
  N         0.0023814503        0.0003940866        0.0007125703
  C         0.0020944218        0.0010263887        0.0004625010
  C         0.0024682806        0.0008836033        0.0005573539
  C         0.0010599773        0.0012687539        0.0008540825
  C         0.0026700498        0.0000734381        0.0008069309
  C         0.0033682515        0.0005810565        0.0015213447
  H         0.0022244689        0.0009248623        0.0019101394
  H         0.0037064979       -0.0044360378       -0.0001113376
  H         0.0028294541        0.0004791871       -0.0010774260
  H         0.0037862415        0.0009402596        0.0021886301
  H         0.0026985267       -0.0000210026        0.0010774525
  H         0.0035321232       -0.0002709968        0.0016264532
  H         0.0001610999        0.0008097982        0.0015881104
  H         0.0000076189        0.0011762462       -0.0000754127
  H         0.0041532183        0.0013788820        0.0013579453
  H         0.0029207453       -0.0013034918       -0.0006961258
  H         0.0036631831       -0.0023726268       -0.0017097929
  B         0.0001644615       -0.0000373692        0.0027342831
  F         0.0015929829        0.0007959099        0.0026479814
  F         0.0021294903        0.0010825356       -0.0011274419
  F         0.0009903152        0.0000936013        0.0021505084
  F        -0.0001596473       -0.0000570737        0.0026451327
  N         0.0021820584       -0.0008781454       -0.0025310652
  C         0.0026858931       -0.0004668277       -0.0019834062
  N         0.0045985838       -0.0003106396       -0.0031753372
  C         0.0029788048       -0.0007323530       -0.0025027230
  C         0.0031728753       -0.0008869358       -0.0011268102
  C         0.0028789597       -0.0011144438       -0.0006014498
  C         0.0018866933        0.0001746359       -0.0029464557
  C         0.0025913688       -0.0018207599       -0.0032784098
  H         0.0024272774        0.0018675123        0.0011725642
  H         0.0035683865       -0.0047288321       -0.0046489969
  H        -0.0008924306       -0.0046298913       -0.0024597720
  H         0.0044463573       -0.0014530849       -0.0026459837
  H         0.0019128625       -0.0000870839       -0.0013419427
  H         0.0025415783        0.0005015460        0.0001565579
  H         0.0055499839       -0.0042351914       -0.0047064276
  H         0.0023546705        0.0016694456       -0.0010443345
  H        -0.0004581141        0.0019115367       -0.0016494943
  H        -0.0028377113       -0.0004496412       -0.0000791320
  H         0.0037703923       -0.0006877930       -0.0028394102
      43
 i =        8, time =        4.000, E =     -1113.1777003045
  N         0.0025099801        0.0007321227        0.0007026857
  C         0.0026549525       -0.0006514928        0.0013811384
  N         0.0023776160        0.0003950028        0.0007194490
  C         0.0021138973        0.0009857486        0.0004319403
  C         0.0024273311        0.0008742227        0.0005703472
  C         0.0011080704        0.0012764285        0.0008414129
  C         0.0027004262        0.0000989146        0.0007610354
  C         0.0033772287        0.0005568130        0.0015796261
  H         0.0022904819        0.0010800777        0.0018173732
  H         0.0036422185       -0.0044075322        0.0002579752
  H         0.0027341507        0.0007533780       -0.0011039996
  H         0.0037351705        0.0007919574        0.0022080310
  H         0.0026221954        0.0001695969        0.0011176530
  H         0.0034095545       -0.0002239984        0.0014501024
  H         0.0000632673        0.0009194372        0.0013834681
  H        -0.0002169415        0.0013942880       -0.0000262198
  H         0.0039248833        0.0014780764        0.0015728952
  H         0.0028704591       -0.0012901150       -0.0005342215
  H         0.0036804677       -0.0025728630       -0.0015288302
  B         0.0002550630       -0.0001666074        0.0027778375
  F         0.0015825947        0.0007971641        0.0026379186
  F         0.0021329241        0.0010768107       -0.0011330251
  F         0.0009968739        0.0001088801        0.0021326083
  F        -0.0002070351       -0.0000008849        0.0026469879
  N         0.0021481752       -0.0008442111       -0.0024865350
  C         0.0027235564       -0.0004960640       -0.0020776739
  N         0.0045356275       -0.0002588001       -0.0031587630
  C         0.0029736597       -0.0007167219       -0.0024340721
  C         0.0032127869       -0.0009118922       -0.0011106395
  C         0.0028483285       -0.0011002930       -0.0005224724
  C         0.0018538206        0.0002842793       -0.0030149400
  C         0.0026093359       -0.0018481816       -0.0033107525
  H         0.0027616518        0.0016669073        0.0007751193
  H         0.0034560780       -0.0045833800       -0.0041020258
  H        -0.0002619831       -0.0048641432       -0.0026820562
  H         0.0040911233       -0.0015342178       -0.0029517658
  H         0.0018910188       -0.0001198279       -0.0013404687
  H         0.0027316724        0.0003122990        0.0001211841
  H         0.0056037214       -0.0042738441       -0.0049178462
  H         0.0026249003        0.0014338411       -0.0014898389
  H        -0.0005939876        0.0013906235       -0.0012847692
  H        -0.0025603664       -0.0009110116       -0.0000568715
  H         0.0036628365       -0.0007180977       -0.0029363501
      43
 i =        9, time =        4.500, E =     -1113.1683272364
  N         0.0025003089        0.0006517729        0.0007386568
  C         0.0026700709       -0.0005806993        0.0013307081
  N         0.0023731675        0.0003947499        0.0007289462
  C         0.0021376945        0.0009439099        0.0004005202
  C         0.0023889401        0.0008655043        0.0005945472
  C         0.0011520400        0.0012851327        0.0008304920
  C         0.0027314431        0.0001246111        0.0007108840
  C         0.0033814347        0.0005274460        0.0016361799
  H         0.0023379468        0.0012455148        0.0016331537
  H         0.0036441745       -0.0042822255        0.0007290093
  H         0.0025858248        0.0010293541       -0.0011098162
  H         0.0036947283        0.0006361736        0.0022147118
  H         0.0025608141        0.0004151415        0.0011676134
  H         0.0032964986       -0.0001714587        0.0012624368
  H        -0.0000219649        0.0010444068        0.0011953351
  H        -0.0003978437        0.0015731406       -0.0000074509
  H         0.0037179975        0.0015530912        0.0017847237
  H         0.0028142109       -0.0012733253       -0.0003674601
  H         0.0036875969       -0.0027480847       -0.0013269724
  B         0.0003518986       -0.0002862595        0.0028200644
  F         0.0015656316        0.0007971341        0.0026289283
  F         0.0021373834        0.0010703502       -0.0011383684
  F         0.0010031643        0.0001233041        0.0021153378
  F        -0.0002510476        0.0000519133        0.0026479032
  N         0.0021139128       -0.0008081393       -0.0024379469
  C         0.0027700100       -0.0005384459       -0.0021789149
  N         0.0044669080       -0.0002040300       -0.0031395407
  C         0.0029665754       -0.0007053357       -0.0023684985
  C         0.0032508060       -0.0009353856       -0.0010938314
  C         0.0028268266       -0.0010849683       -0.0004609037
  C         0.0018111949        0.0003869950       -0.0030668427
  C         0.0026335460       -0.0018792271       -0.0033353211
  H         0.0031146992        0.0014419490        0.0003599737
  H         0.0032621417       -0.0043738698       -0.0035165151
  H         0.0004107583       -0.0050241798       -0.0028837511
  H         0.0036675632       -0.0016006014       -0.0032443927
  H         0.0019055438       -0.0001516526       -0.0013685323
  H         0.0028875583        0.0001497011       -0.0000112510
  H         0.0056157454       -0.0042882206       -0.0050952696
  H         0.0028586160        0.0011832228       -0.0018318102
  H        -0.0006788838        0.0009043092       -0.0009305441
  H        -0.0021680364       -0.0014399511       -0.0001234179
  H         0.0035099924       -0.0006470458       -0.0030818693
      43
 i =       10, time =        5.000, E =     -1113.1608355523
  N         0.0024887093        0.0005706989        0.0007775328
  C         0.0026822861       -0.0005134709        0.0012698267
  N         0.0023682729        0.0003931995        0.0007409369
  C         0.0021642781        0.0009008316        0.0003689573
  C         0.0023531152        0.0008578356        0.0006274493
  C         0.0011895789        0.0012965766        0.0008201108
  C         0.0027614575        0.0001498131        0.0006580122
  C         0.0033802975        0.0004943507        0.0016900313
  H         0.0023698505        0.0014162154        0.0013819731
  H         0.0036928730       -0.0040694737        0.0012712872
  H         0.0023970579        0.0013049176       -0.0010967957
  H         0.0036631091        0.0004783405        0.0022128525
  H         0.0025078759        0.0006934451        0.0012226547
  H         0.0032080872       -0.0001134205        0.0010725969
  H        -0.0000862067        0.0011779495        0.0010358725
  H        -0.0005179068        0.0016972646       -0.0000240257
  H         0.0035455537        0.0015955988        0.0019832848
  H         0.0027641114       -0.0012408420       -0.0002087450
  H         0.0036820284       -0.0028957625       -0.0011096603
  B         0.0004511118       -0.0003930524        0.0028613495
  F         0.0015427837        0.0007958436        0.0026209994
  F         0.0021428145        0.0010633779       -0.0011434653
  F         0.0010093508        0.0001365200        0.0020986605
  F        -0.0002904589        0.0001000628        0.0026475104
  N         0.0020797511       -0.0007705365       -0.0023857836
  C         0.0028221227       -0.0005917164       -0.0022850307
  N         0.0043934113       -0.0001479229       -0.0031174872
  C         0.0029587869       -0.0006992203       -0.0023062007
  C         0.0032882287       -0.0009567066       -0.0010770603
  C         0.0028143005       -0.0010689354       -0.0004198426
  C         0.0017594372        0.0004779512       -0.0031025772
  C         0.0026636998       -0.0019132411       -0.0033518986
  H         0.0034699177        0.0011895018       -0.0000642929
  H         0.0030133123       -0.0041011735       -0.0029064242
  H         0.0011037492       -0.0050961801       -0.0030632484
  H         0.0031879194       -0.0016572686       -0.0035244541
  H         0.0019537948       -0.0001813213       -0.0014226536
  H         0.0030063242        0.0000148161       -0.0002430338
  H         0.0056039974       -0.0042653272       -0.0052385342
  H         0.0030370861        0.0009133624       -0.0020350949
  H        -0.0006953485        0.0004790385       -0.0006033193
  H        -0.0016887752       -0.0019977471       -0.0002590552
  H         0.0033147367       -0.0004863037       -0.0032715106
      43
 i =       11, time =        5.500, E =     -1113.1557015820
  N         0.0024755093        0.0004894011        0.0008188219
  C         0.0026926555       -0.0004491385        0.0012018072
  N         0.0023631740        0.0003904130        0.0007552951
  C         0.0021918983        0.0008564766        0.0003381289
  C         0.0023197509        0.0008516317        0.0006661442
  C         0.0012190871        0.0013116985        0.0008083387
  C         0.0027890956        0.0001739305        0.0006040132
  C         0.0033737800        0.0004593524        0.0017402140
  H         0.0023868246        0.0015895564        0.0010883392
  H         0.0037723315       -0.0037843686        0.0018555884
  H         0.0021814386        0.0015779322       -0.0010654963
  H         0.0036377108        0.0003232358        0.0022031493
  H         0.0024617885        0.0009767510        0.0012803240
  H         0.0031561365       -0.0000499294        0.0008866113
  H        -0.0001219794        0.0013143363        0.0009150166
  H        -0.0005673518        0.0017583246       -0.0000755395
  H         0.0034201184        0.0016022180        0.0021639900
  H         0.0027260418       -0.0011808626       -0.0000684445
  H         0.0036605400       -0.0030089966       -0.0008844882
  B         0.0005500320       -0.0004840620        0.0029029523
  F         0.0015147328        0.0007932688        0.0026140316
  F         0.0021490907        0.0010560313       -0.0011483087
  F         0.0010154355        0.0001480998        0.0020827176
  F        -0.0003242171        0.0001425922        0.0026456193
  N         0.0020463691       -0.0007320162       -0.0023297797
  C         0.0028772896       -0.0006533158       -0.0023940700
  N         0.0043161082       -0.0000921691       -0.0030925762
  C         0.0029518165       -0.0006992890       -0.0022472379
  C         0.0033264031       -0.0009753248       -0.0010611707
  C         0.0028092641       -0.0010533738       -0.0004006210
  C         0.0016984239        0.0005531564       -0.0031222134
  C         0.0026989686       -0.0019487868       -0.0033609298
  H         0.0038100833        0.0009060071       -0.0004873924
  H         0.0027315333       -0.0037730877       -0.0022843389
  H         0.0017913180       -0.0050720249       -0.0032150511
  H         0.0026673584       -0.0017098620       -0.0037937803
  H         0.0020322875       -0.0002097112       -0.0014996086
  H         0.0030857650       -0.0000964069       -0.0005670220
  H         0.0055875241       -0.0041861719       -0.0053423878
  H         0.0031538286        0.0006213280       -0.0020906970
  H        -0.0006235011        0.0001473798       -0.0003193450
  H        -0.0011463163       -0.0025552255       -0.0004474425
  H         0.0030839115       -0.0002520058       -0.0034944865
      43
 i =       12, time =        6.000, E =     -1113.1530802926
  N         0.0024610311        0.0004084278        0.0008620294
  C         0.0027020637       -0.0003869512        0.0011298352
  N         0.0023576469        0.0003866058        0.0007719056
  C         0.0022186861        0.0008108407        0.0003089848
  C         0.0022887823        0.0008472866        0.0007074643
  C         0.0012397368        0.0013307049        0.0007928831
  C         0.0028131415        0.0001965321        0.0005504189
  C         0.0033622658        0.0004244742        0.0017858590
  H         0.0023960111        0.0017647056        0.0007778593
  H         0.0038686034       -0.0034406261        0.0024570776
  H         0.0019559366        0.0018489287       -0.0010161610
  H         0.0036148188        0.0001760679        0.0021901616
  H         0.0024149385        0.0012360706        0.0013419612
  H         0.0031466357        0.0000186335        0.0007090239
  H        -0.0001233994        0.0014502342        0.0008388020
  H        -0.0005436292        0.0017526817       -0.0001583247
  H         0.0033518403        0.0015695351        0.0023239220
  H         0.0027085935       -0.0010850346        0.0000474795
  H         0.0036208260       -0.0030866190       -0.0006611675
  B         0.0006458855       -0.0005578781        0.0029447624
  F         0.0014823528        0.0007893023        0.0026078382
  F         0.0021560273        0.0010483990       -0.0011528538
  F         0.0010212933        0.0001575074        0.0020678025
  F        -0.0003515828        0.0001787343        0.0026419226
  N         0.0020144778       -0.0006931302       -0.0022702659
  C         0.0029331143       -0.0007204546       -0.0025042603
  N         0.0042359116       -0.0000386669       -0.0030647765
  C         0.0029475386       -0.0007062781       -0.0021916148
  C         0.0033666470       -0.0009908502       -0.0010470921
  C         0.0028095602       -0.0010397537       -0.0004033852
  C         0.0016275149        0.0006091907       -0.0031255182
  C         0.0027382231       -0.0019839134       -0.0033633039
  H         0.0041177576        0.0005886341       -0.0008996495
  H         0.0024380956       -0.0033971180       -0.0016653361
  H         0.0024460793       -0.0049408188       -0.0033372942
  H         0.0021201554       -0.0017669464       -0.0040577780
  H         0.0021317531       -0.0002412929       -0.0015948232
  H         0.0031290729       -0.0001913384       -0.0009696069
  H         0.0055792258       -0.0040348567       -0.0054047923
  H         0.0032143208        0.0003093424       -0.0020130408
  H        -0.0004426649       -0.0000541870       -0.0000932618
  H        -0.0005567019       -0.0030950702       -0.0006770431
  H         0.0028253137        0.0000360496       -0.0037405837
      43
 i =       13, time =        6.500, E =     -1113.1529581232
  N         0.0024459333        0.0003281998        0.0009066325
  C         0.0027111806       -0.0003260909        0.0010569334
  N         0.0023516780        0.0003817000        0.0007905907
  C         0.0022429273        0.0007639571        0.0002824746
  C         0.0022600369        0.0008450805        0.0007481460
  C         0.0012514677        0.0013532222        0.0007715207
  C         0.0028326009        0.0002175247        0.0004985989
  C         0.0033464850        0.0003916128        0.0018261798
  H         0.0024010661        0.0019376371        0.0004750093
  H         0.0039678322       -0.0030517310        0.0030540828
  H         0.0017352044        0.0021187487       -0.0009508368
  H         0.0035908614        0.0000430126        0.0021801612
  H         0.0023608667        0.0014454857        0.0014088168
  H         0.0031828239        0.0000919927        0.0005437567
  H        -0.0000869172        0.0015852765        0.0008111115
  H        -0.0004507654        0.0016847392       -0.0002670889
  H         0.0033500139        0.0014913605        0.0024566405
  H         0.0027144873       -0.0009505991        0.0001365437
  H         0.0035618369       -0.0031278999       -0.0004485130
  B         0.0007374543       -0.0006123618        0.0029865676
  F         0.0014464846        0.0007838724        0.0026025148
  F         0.0021635781        0.0010405449       -0.0011571232
  F         0.0010267022        0.0001642605        0.0020538987
  F        -0.0003721835        0.0002080909        0.0026364344
  N         0.0019847177       -0.0006544275       -0.0022077010
  C         0.0029874130       -0.0007902252       -0.0026140257
  N         0.0041536767        0.0000106102       -0.0030342083
  C         0.0029480345       -0.0007206933       -0.0021392579
  C         0.0034102046       -0.0010030126       -0.0010357121
  C         0.0028130524       -0.0010292517       -0.0004276039
  C         0.0015461854        0.0006433537       -0.0031123464
  C         0.0027802753       -0.0020163530       -0.0033600581
  H         0.0043748558        0.0002369545       -0.0012914068
  H         0.0021494921       -0.0029825561       -0.0010581751
  H         0.0030420035       -0.0046953447       -0.0034265155
  H         0.0015651740       -0.0018397933       -0.0043232737
  H         0.0022409743       -0.0002810603       -0.0016998535
  H         0.0031403336       -0.0002769120       -0.0014344179
  H         0.0055831040       -0.0038021468       -0.0054151101
  H         0.0032274044       -0.0000145810       -0.0018246969
  H        -0.0001360390       -0.0000916662        0.0000649539
  H         0.0000649945       -0.0036042531       -0.0009379901
  H         0.0025487251        0.0003572963       -0.0039989855
      43
 i =       14, time =        7.000, E =     -1113.1552604716
  N         0.0024307037        0.0002490410        0.0009520853
  C         0.0027205583       -0.0002656692        0.0009859663
  N         0.0023455886        0.0003755316        0.0008111426
  C         0.0022630222        0.0007158334        0.0002595452
  C         0.0022332227        0.0008452004        0.0007849196
  C         0.0012548930        0.0013784142        0.0007424621
  C         0.0028470382        0.0002370438        0.0004497054
  C         0.0033271936        0.0003622731        0.0018604606
  H         0.0024032725        0.0021017649        0.0002036621
  H         0.0040607716       -0.0026343648        0.0036233557
  H         0.0015317477        0.0023822085       -0.0008724012
  H         0.0035627617       -0.0000700157        0.0021741264
  H         0.0023011292        0.0015856661        0.0014792117
  H         0.0032636197        0.0001688162        0.0003946087
  H        -0.0000119934        0.0017173080        0.0008336111
  H        -0.0002975426        0.0015672835       -0.0003948617
  H         0.0034210002        0.0013649447        0.0025610857
  H         0.0027419075       -0.0007789494        0.0002006417
  H         0.0034845990       -0.0031310080       -0.0002548858
  B         0.0008248035       -0.0006465106        0.0030282347
  F         0.0014076186        0.0007770112        0.0025980445
  F         0.0021716605        0.0010324714       -0.0011611090
  F         0.0010314733        0.0001679020        0.0020410776
  F        -0.0003858795        0.0002305610        0.0026293333
  N         0.0019579351       -0.0006163073       -0.0021417348
  C         0.0030381398       -0.0008597827       -0.0027219247
  N         0.0040700879        0.0000538089       -0.0030013294
  C         0.0029557018       -0.0007427985       -0.0020900898
  C         0.0034582664       -0.0010116099       -0.0010279298
  C         0.0028179350       -0.0010225124       -0.0004724960
  C         0.0014548649        0.0006544067       -0.0030830619
  C         0.0028236791       -0.0020438271       -0.0033522544
  H         0.0045631631       -0.0001472270       -0.0016510943
  H         0.0018826181       -0.0025412856       -0.0004722780
  H         0.0035467045       -0.0043338423       -0.0034806194
  H         0.0010245998       -0.0019371124       -0.0045938770
  H         0.0023532257       -0.0003338279       -0.0018060322
  H         0.0031243052       -0.0003598881       -0.0019435594
  H         0.0055982969       -0.0034854718       -0.0053575006
  H         0.0032042910       -0.0003408945       -0.0015499836
  H         0.0003014784        0.0000548345        0.0001541556
  H         0.0007039782       -0.0040706115       -0.0012213989
  H         0.0022674532        0.0006907153       -0.0042584861
      43
 i =       15, time =        7.500, E =     -1113.1598312071
  N         0.0024157625        0.0001714240        0.0009979727
  C         0.0027307048       -0.0002046600        0.0009196189
  N         0.0023390549        0.0003682112        0.0008333719
  C         0.0022774520        0.0006664974        0.0002410841
  C         0.0022080865        0.0008477586        0.0008146316
  C         0.0012511978        0.0014051274        0.0007047250
  C         0.0028565014        0.0002552591        0.0004046123
  C         0.0033052205        0.0003374126        0.0018880998
  H         0.0024092892        0.0022548139       -0.0000139595
  H         0.0041379542       -0.0022046037        0.0041453787
  H         0.0013594368        0.0026369165       -0.0007856793
  H         0.0035288534       -0.0001595870        0.0021739677
  H         0.0022331347        0.0016435216        0.0015487424
  H         0.0033833999        0.0002476792        0.0002649720
  H         0.0000980715        0.0018398123        0.0009033468
  H        -0.0000955321        0.0014144902       -0.0005337994
  H         0.0035658455        0.0011938485        0.0026439701
  H         0.0027915217       -0.0005739499        0.0002450149
  H         0.0033903343       -0.0030993930       -0.0000872088
  B         0.0009057686       -0.0006598021        0.0030677131
  F         0.0013660060        0.0007688497        0.0025944775
  F         0.0021801611        0.0010241189       -0.0011647804
  F         0.0010355690        0.0001679122        0.0020297363
  F        -0.0003927272        0.0002462252        0.0026207190
  N         0.0019350224       -0.0005792012       -0.0020728184
  C         0.0030829313       -0.0009263112       -0.0028266500
  N         0.0039856593        0.0000890611       -0.0029670722
  C         0.0029730841       -0.0007724963       -0.0020440246
  C         0.0035118370       -0.0010164703       -0.0010245714
  C         0.0028227348       -0.0010195516       -0.0005372536
  C         0.0013558123        0.0006436662       -0.0030389545
  C         0.0028669103       -0.0020643208       -0.0033409290
  H         0.0046663756       -0.0005610930       -0.0019661506
  H         0.0016600317       -0.0020820898        0.0000780833
  H         0.0039279382       -0.0038521949       -0.0034978676
  H         0.0005164679       -0.0020627492       -0.0048768751
  H         0.0024599350       -0.0004044434       -0.0019107727
  H         0.0030866159       -0.0004468749       -0.0024782109
  H         0.0056216715       -0.0030913438       -0.0052265253
  H         0.0031571395       -0.0006595034       -0.0012176183
  H         0.0008538406        0.0003765799        0.0001855325
  H         0.0013458493       -0.0044847418       -0.0015181540
  H         0.0019898780        0.0010151667       -0.0045093496
      43
 i =       16, time =        8.000, E =     -1113.1671719340
  N         0.0024015212        0.0000958304        0.0010440491
  C         0.0027420994       -0.0001418067        0.0008604463
  N         0.0023318564        0.0003598149        0.0008571398
  C         0.0022850599        0.0006160418        0.0002278248
  C         0.0021843063        0.0008527108        0.0008345314
  C         0.0012421049        0.0014320083        0.0006583979
  C         0.0028617669        0.0002723425        0.0003638036
  C         0.0032812865        0.0003173757        0.0019086815
  H         0.0024231076        0.0024000354       -0.0001597709
  H         0.0041913342       -0.0017822725        0.0046008608
  H         0.0012300794        0.0028875190       -0.0006952716
  H         0.0034882575       -0.0002232716        0.0021845167
  H         0.0021592653        0.0016142476        0.0016162813
  H         0.0035360791        0.0003266585        0.0001564825
  H         0.0002355470        0.0019510575        0.0010128695
  H         0.0001416394        0.0012385640       -0.0006773760
  H         0.0037755328        0.0009878960        0.0027107602
  H         0.0028568840       -0.0003413444        0.0002769187
  H         0.0032816676       -0.0030329991        0.0000496467
  B         0.0009788472       -0.0006506933        0.0031055319
  F         0.0013219663        0.0007594693        0.0025918789
  F         0.0021892231        0.0010155270       -0.0011681590
  F         0.0010390316        0.0001638567        0.0020200381
  F        -0.0003930446        0.0002554189        0.0026108548
  N         0.0019167928       -0.0005436103       -0.0020020373
  C         0.0031193076       -0.0009869566       -0.0029270557
  N         0.0039009352        0.0001147370       -0.0029328333
  C         0.0030024345       -0.0008093607       -0.0020008808
  C         0.0035714642       -0.0010174646       -0.0010262234
  C         0.0028262260       -0.0010197721       -0.0006209915
  C         0.0012537874        0.0006159407       -0.0029822506
  C         0.0029083365       -0.0020761554       -0.0033271549
  H         0.0046683496       -0.0010006906       -0.0022291094
  H         0.0015061972       -0.0016207113        0.0005773249
  H         0.0041576766       -0.0032549805       -0.0034766947
  H         0.0000585878       -0.0022214489       -0.0051739246
  H         0.0025521272       -0.0004959344       -0.0020119771
  H         0.0030327919       -0.0005432636       -0.0030181237
  H         0.0056445050       -0.0026346989       -0.0050227413
  H         0.0030940486       -0.0009612913       -0.0008554433
  H         0.0014774674        0.0008255074        0.0001821615
  H         0.0019777309       -0.0048407802       -0.0018140993
  H         0.0017295820        0.0013095088       -0.0047395865
      43
 i =       17, time =        8.500, E =     -1113.1768733353
  N         0.0023884120        0.0000226390        0.0010902360
  C         0.0027552233       -0.0000756079        0.0008108842
  N         0.0023244074        0.0003500665        0.0008822915
  C         0.0022851687        0.0005645591        0.0002203297
  C         0.0021614796        0.0008598060        0.0008425486
  C         0.0012297787        0.0014575278        0.0006045837
  C         0.0028642363        0.0002882648        0.0003273251
  C         0.0032560487        0.0003019918        0.0019220081
  H         0.0024443344        0.0025342616       -0.0002192156
  H         0.0042101202       -0.0013938281        0.0049677518
  H         0.0011496744        0.0031324243       -0.0006045514
  H         0.0034403422       -0.0002590238        0.0022043529
  H         0.0020874792        0.0015031944        0.0016854485
  H         0.0037125260        0.0004037473        0.0000700081
  H         0.0003892587        0.0020573163        0.0011503234
  H         0.0003990484        0.0010519815       -0.0008207683
  H         0.0040332272        0.0007608502        0.0027711946
  H         0.0029333418       -0.0000879519        0.0003059177
  H         0.0031638974       -0.0029362987        0.0001528089
  B         0.0010445196       -0.0006202846        0.0031392474
  F         0.0012759766        0.0007489320        0.0025901039
  F         0.0021988468        0.0010067679       -0.0011713075
  F         0.0010419712        0.0001554277        0.0020118769
  F        -0.0003871884        0.0002586191        0.0025998443
  N         0.0019041656       -0.0005099591       -0.0019296125
  C         0.0031442199       -0.0010388645       -0.0030220938
  N         0.0038163467        0.0001294039       -0.0028999695
  C         0.0030452161       -0.0008525520       -0.0019602523
  C         0.0036369788       -0.0010144777       -0.0010331125
  C         0.0028272154       -0.0010222373       -0.0007226736
  C         0.0011558506        0.0005791423       -0.0029156705
  C         0.0029461227       -0.0020780082       -0.0033119614
  H         0.0045617950       -0.0014616023       -0.0024410539
  H         0.0014487454       -0.0011795498        0.0010099341
  H         0.0042165789       -0.0025516882       -0.0034177425
  H        -0.0003304670       -0.0024189099       -0.0054839021
  H         0.0026271842       -0.0006089621       -0.0021035278
  H         0.0029698133       -0.0006539535       -0.0035451188
  H         0.0056536926       -0.0021347356       -0.0047459707
  H         0.0030246414       -0.0012380275       -0.0004876763
  H         0.0021060180        0.0013177494        0.0001718034
  H         0.0025839387       -0.0051322780       -0.0020947121
  H         0.0015028503        0.0015518951       -0.0049438216
      43
 i =       18, time =        9.000, E =     -1113.1880523249
  N         0.0023769667       -0.0000476021        0.0011364488
  C         0.0027705355       -0.0000044001        0.0007730884
  N         0.0023166668        0.0003388139        0.0009086406
  C         0.0022775662        0.0005122244        0.0002189855
  C         0.0021393148        0.0008686864        0.0008375624
  C         0.0012166451        0.0014800136        0.0005451414
  C         0.0028658413        0.0003028215        0.0002947172
  C         0.0032299990        0.0002907459        0.0019280379
  H         0.0024777612        0.0026557332       -0.0001836983
  H         0.0041847305       -0.0010650903        0.0052300855
  H         0.0011184450        0.0033715174       -0.0005169266
  H         0.0033868365       -0.0002672334        0.0022305395
  H         0.0020186890        0.0013220224        0.0017578690
  H         0.0039027826        0.0004768632        0.0000050366
  H         0.0005454989        0.0021615063        0.0012994295
  H         0.0006612967        0.0008685330       -0.0009596874
  H         0.0043143608        0.0005281995        0.0028367792
  H         0.0030151344        0.0001779956        0.0003410797
  H         0.0030418432       -0.0028130182        0.0002227413
  B         0.0011030711       -0.0005710664        0.0031689760
  F         0.0012285501        0.0007373593        0.0025891984
  F         0.0022088510        0.0009978717       -0.0011742252
  F         0.0010443483        0.0001423633        0.0020052111
  F        -0.0003755833        0.0002563473        0.0025881041
  N         0.0018983835       -0.0004786658       -0.0018559500
  C         0.0031542877       -0.0010792292       -0.0031108938
  N         0.0037322040        0.0001319138       -0.0028701844
  C         0.0031013668       -0.0009006740       -0.0019214787
  C         0.0037071587       -0.0010074084       -0.0010449594
  C         0.0028244018       -0.0010259392       -0.0008410952
  C         0.0010699982        0.0005424381       -0.0028416892
  C         0.0029784896       -0.0020689892       -0.0032965657
  H         0.0043502660       -0.0019400289       -0.0026039156
  H         0.0015211972       -0.0007812493        0.0013611038
  H         0.0041059219       -0.0017565018       -0.0033260768
  H        -0.0006344405       -0.0026523471       -0.0058060894
  H         0.0026808889       -0.0007416715       -0.0021855781
  H         0.0029027948       -0.0007830694       -0.0040378737
  H         0.0056391634       -0.0016103237       -0.0044047474
  H         0.0029557652       -0.0014824935       -0.0001359454
  H         0.0026661407        0.0017564550        0.0001757410
  H         0.0031422814       -0.0053507218       -0.0023452940
  H         0.0013248273        0.0017193858       -0.0051136900
      43
 i =       19, time =        9.500, E =     -1113.1992395092
  N         0.0023676631       -0.0001142789        0.0011825154
  C         0.0027882987        0.0000735077        0.0007487257
  N         0.0023083048        0.0003262151        0.0009359114
  C         0.0022627629        0.0004593577        0.0002239296
  C         0.0021176406        0.0008789206        0.0008197501
  C         0.0012052611        0.0014978052        0.0004824223
  C         0.0028690085        0.0003157309        0.0002650914
  C         0.0032036697        0.0002828852        0.0019268705
  H         0.0025235183        0.0027719940       -0.0000555158
  H         0.0041073124       -0.0008220460        0.0053733848
  H         0.0011298495        0.0036061539       -0.0004340344
  H         0.0033304638       -0.0002496658        0.0022654435
  H         0.0019560477        0.0010852325        0.0018301327
  H         0.0040968331        0.0005439643       -0.0000401027
  H         0.0006894396        0.0022622546        0.0014414380
  H         0.0009126954        0.0007026383       -0.0010896609
  H         0.0045883244        0.0003065359        0.0029133093
  H         0.0030948396        0.0004478076        0.0003912443
  H         0.0029233687       -0.0026660656        0.0002614682
  B         0.0011560260       -0.0005042799        0.0031968425
  F         0.0011800113        0.0007248714        0.0025891719
  F         0.0022192455        0.0009888978       -0.0011769283
  F         0.0010460223        0.0001245516        0.0020001786
  F        -0.0003587924        0.0002492135        0.0025760615
  N         0.0019008385       -0.0004501997       -0.0017823434
  C         0.0031462692       -0.0011053956       -0.0031929548
  N         0.0036488100        0.0001213472       -0.0028451035
  C         0.0031685634       -0.0009517246       -0.0018835837
  C         0.0037792141       -0.0009962468       -0.0010608483
  C         0.0028164404       -0.0010298554       -0.0009745755
  C         0.0010033392        0.0005136924       -0.0027620260
  C         0.0030035040       -0.0020487398       -0.0032824748
  H         0.0040488389       -0.0024284832       -0.0027271674
  H         0.0017597146       -0.0004485134        0.0016223902
  H         0.0038519537       -0.0008972000       -0.0032122416
  H        -0.0008416903       -0.0029170328       -0.0061318311
  H         0.0027127289       -0.0008901343       -0.0022625115
  H         0.0028425506       -0.0009344784       -0.0044743446
  H         0.0055948348       -0.0010843917       -0.0040099093
  H         0.0028991611       -0.0016868983        0.0001766095
  H         0.0030931359        0.0020630061        0.0002022285
  H         0.0036322502       -0.0054929103       -0.0025411614
  H         0.0012104580        0.0017886120       -0.0052404364
      43
 i =       20, time =       10.000, E =     -1113.2087571637
  N         0.0023608755       -0.0001768330        0.0012281566
  C         0.0028084654        0.0001593758        0.0007386188
  N         0.0022995558        0.0003122343        0.0009637685
  C         0.0022420325        0.0004064557        0.0002350376
  C         0.0020964168        0.0008899510        0.0007906819
  C         0.0011981918        0.0015094136        0.0004188957
  C         0.0028759664        0.0003266727        0.0002373574
  C         0.0031775088        0.0002775340        0.0019187989
  H         0.0025750700        0.0028829129        0.0001515816
  H         0.0039718495       -0.0006889118        0.0053871555
  H         0.0011709739        0.0038337402       -0.0003548753
  H         0.0032747264       -0.0002082945        0.0023077131
  H         0.0019082533        0.0008085254        0.0018994115
  H         0.0042836263        0.0006033655       -0.0000678554
  H         0.0008085389        0.0023640688        0.0015560429
  H         0.0011377021        0.0005687728       -0.0012064444
  H         0.0048244235        0.0001128338        0.0030074040
  H         0.0031676201        0.0007136471        0.0004642465
  H         0.0028154479       -0.0025041469        0.0002741336
  B         0.0012041574       -0.0004211691        0.0032212211
  F         0.0011304635        0.0007114947        0.0025900210
  F         0.0022300463        0.0009799094       -0.0011793916
  F         0.0010468293        0.0001021738        0.0019966768
  F        -0.0003373204        0.0002378922        0.0025636943
  N         0.0019129061       -0.0004251206       -0.0017098610
  C         0.0031178755       -0.0011153177       -0.0032684119
  N         0.0035662651        0.0000969781       -0.0028260303
  C         0.0032420314       -0.0010030002       -0.0018453409
  C         0.0038487453       -0.0009810241       -0.0010792141
  C         0.0028019549       -0.0010329254       -0.0011207944
  C         0.0009608000        0.0004976122       -0.0026779428
  C         0.0030194269       -0.0020172777       -0.0032713334
  H         0.0036908301       -0.0029111287       -0.0028316838
  H         0.0021900836       -0.0002010660        0.0017967811
  H         0.0035116033       -0.0000072309       -0.0030870663
  H        -0.0009438922       -0.0032083088       -0.0064490381
  H         0.0027254830       -0.0010488832       -0.0023326791
  H         0.0027974546       -0.0011134109       -0.0048326763
  H         0.0055141504       -0.0005794618       -0.0035713694
  H         0.0028638219       -0.0018395780        0.0004266380
  H         0.0033523099        0.0021941947        0.0002473598
  H         0.0040283086       -0.0055560399       -0.0026536759
  H         0.0011751689        0.0017427409       -0.0053242170
      43
 i =       21, time =       10.500, E =     -1113.2157158568
  N         0.0023569359       -0.0002345683        0.0012731472
  C         0.0028304898        0.0002533209        0.0007424271
  N         0.0022905525        0.0002967342        0.0009917973
  C         0.0022171751        0.0003542816        0.0002519932
  C         0.0020758882        0.0009012998        0.0007531336
  C         0.0011977657        0.0015135418        0.0003567291
  C         0.0028885926        0.0003355493        0.0002103456
  C         0.0031518306        0.0002737814        0.0019043154
  H         0.0026292679        0.0029888171        0.0004126834
  H         0.0037820554       -0.0006781121        0.0052782495
  H         0.0012232271        0.0040503723       -0.0002771608
  H         0.0032231322       -0.0001464090        0.0023522256
  H         0.0018784202        0.0005090941        0.0019695412
  H         0.0044536519        0.0006527811       -0.0000816162
  H         0.0008930342        0.0024711571        0.0016259616
  H         0.0013218075        0.0004798057       -0.0013070559
  H         0.0049984064       -0.0000387696        0.0031155719
  H         0.0032265616        0.0009675395        0.0005659666
  H         0.0027264875       -0.0023290535        0.0002671373
  B         0.0012481059       -0.0003232579        0.0032424746
  F         0.0010799621        0.0006972649        0.0025917728
  F         0.0022410935        0.0009709357       -0.0011814593
  F         0.0010467354        0.0000756630        0.0019944179
  F        -0.0003117023        0.0002229728        0.0025513312
  N         0.0019362101       -0.0004041537       -0.0016389562
  C         0.0030697712       -0.0011084442       -0.0033382473
  N         0.0034845468        0.0000584228       -0.0028142767
  C         0.0033152139       -0.0010511161       -0.0018055545
  C         0.0039100666       -0.0009620875       -0.0010981406
  C         0.0027796887       -0.0010340922       -0.0012766717
  C         0.0009447867        0.0004955505       -0.0025904526
  C         0.0030247080       -0.0019749054       -0.0032649892
  H         0.0033208365       -0.0033758519       -0.0029368630
  H         0.0028069095       -0.0000456920        0.0018990699
  H         0.0031625098        0.0008749844       -0.0029663014
  H        -0.0009376060       -0.0035150892       -0.0067460479
  H         0.0027191046       -0.0012120320       -0.0023977340
  H         0.0027774711       -0.0013261773       -0.0050868445
  H         0.0053865484       -0.0001169032       -0.0031027284
  H         0.0028616741       -0.0019319352        0.0005909544
  H         0.0034392804        0.0021418780        0.0003010574
  H         0.0043046606       -0.0055397588       -0.0026543913
  H         0.0012327611        0.0015754955       -0.0053698239
      43
 i =       22, time =       11.000, E =     -1113.2199948689
  N         0.0023560871       -0.0002868042        0.0013174543
  C         0.0028529889        0.0003536872        0.0007586092
  N         0.0022811378        0.0002798987        0.0010195434
  C         0.0021903921        0.0003038761        0.0002743464
  C         0.0020565338        0.0009126660        0.0007108150
  C         0.0012058266        0.0015091489        0.0002975467
  C         0.0029080818        0.0003424721        0.0001830365
  C         0.0031269720        0.0002706796        0.0018840005
  H         0.0026762712        0.0030927877        0.0006925264
  H         0.0035458076       -0.0007817330        0.0050665340
  H         0.0012652981        0.0042495784       -0.0001970158
  H         0.0031799266       -0.0000684031        0.0023985094
  H         0.0018651003        0.0002051325        0.0020421618
  H         0.0045979687        0.0006901653       -0.0000848743
  H         0.0009376376        0.0025791120        0.0016424476
  H         0.0014522080        0.0004456111       -0.0013909990
  H         0.0050889103       -0.0001402212        0.0032281653
  H         0.0032677173        0.0012033387        0.0007005591
  H         0.0026635894       -0.0021411272        0.0002472689
  B         0.0012873360       -0.0002125723        0.0032605269
  F         0.0010287029        0.0006822849        0.0025942339
  F         0.0022522685        0.0009619539       -0.0011830076
  F         0.0010459156        0.0000456607        0.0019932901
  F        -0.0002824621        0.0002050008        0.0025391696
  N         0.0019723534       -0.0003881116       -0.0015702056
  C         0.0030067401       -0.0010863620       -0.0034041002
  N         0.0034035453        0.0000056129       -0.0028106878
  C         0.0033812572       -0.0010922863       -0.0017632888
  C         0.0039567390       -0.0009401470       -0.0011157988
  C         0.0027487234       -0.0010322367       -0.0014383920
  C         0.0009555206        0.0005062378       -0.0025003867
  C         0.0030181320       -0.0019224105       -0.0032653161
  H         0.0029894530       -0.0038068037       -0.0030631748
  H         0.0035556293        0.0000340404        0.0019504705
  H         0.0028856378        0.0017082482       -0.0028595053
  H        -0.0008241000       -0.0038276175       -0.0070093984
  H         0.0026992642       -0.0013717806       -0.0024631210
  H         0.0027963115       -0.0015795984       -0.0052170870
  H         0.0052038713        0.0002796533       -0.0026199280
  H         0.0029084001       -0.0019607157        0.0006456873
  H         0.0033700691        0.0019275394        0.0003534011
  H         0.0044441584       -0.0054555682       -0.0025136231
  H         0.0013892069        0.0012911700       -0.0053823581
      43
 i =       23, time =       11.500, E =     -1113.2219676212
  N         0.0023585333       -0.0003330412        0.0013612470
  C         0.0028738814        0.0004566968        0.0007846161
  N         0.0022714849        0.0002619682        0.0010465239
  C         0.0021640525        0.0002565159        0.0003015407
  C         0.0020389008        0.0009238761        0.0006677014
  C         0.0012236070        0.0014956425        0.0002424271
  C         0.0029347868        0.0003477132        0.0001546330
  C         0.0031031189        0.0002672485        0.0018584733
  H         0.0027042394        0.0031895337        0.0009533822
  H         0.0032820248       -0.0009677862        0.0047744045
  H         0.0012758615        0.0044213502       -0.0001101021
  H         0.0031496755        0.0000223654        0.0024446383
  H         0.0018728214       -0.0000844342        0.0021123984
  H         0.0047081465        0.0007134761       -0.0000821855
  H         0.0009413364        0.0026865649        0.0016050703
  H         0.0015178239        0.0004733546       -0.0014608217
  H         0.0050860859       -0.0001875407        0.0033353618
  H         0.0032865928        0.0014162955        0.0008701193
  H         0.0026285852       -0.0019479279        0.0002216040
  B         0.0013211405       -0.0000923484        0.0032745308
  F         0.0009769816        0.0006665998        0.0025975048
  F         0.0022636095        0.0009530257       -0.0011840713
  F         0.0010446727        0.0000130780        0.0019931152
  F        -0.0002499864        0.0001845302        0.0025272466
  N         0.0020225034       -0.0003777979       -0.0015046373
  C         0.0029384585       -0.0010525631       -0.0034673295
  N         0.0033230763       -0.0000612633       -0.0028160785
  C         0.0034346539       -0.0011227503       -0.0017181518
  C         0.0039826534       -0.0009160971       -0.0011307877
  C         0.0027086755       -0.0010259753       -0.0016015438
  C         0.0009915279        0.0005265737       -0.0024081030
  C         0.0029992038       -0.0018609799       -0.0032736975
  H         0.0027433129       -0.0041847382       -0.0032250336
  H         0.0043335271        0.0000771175        0.0019711839
  H         0.0027466621        0.0024519108       -0.0027752141
  H        -0.0006079717       -0.0041317674       -0.0072258419
  H         0.0026699459       -0.0015181569       -0.0025265654
  H         0.0028593088       -0.0018773841       -0.0052119415
  H         0.0049641768        0.0005862594       -0.0021381939
  H         0.0030138159       -0.0019200276        0.0005701750
  H         0.0031720714        0.0015850653        0.0003962694
  H         0.0044417659       -0.0053253575       -0.0022184500
  H         0.0016385453        0.0009106776       -0.0053737970
      43
 i =       24, time =       12.000, E =     -1113.2216230768
  N         0.0023644780       -0.0003727627        0.0014046851
  C         0.0028906138        0.0005567905        0.0008175189
  N         0.0022618569        0.0002429309        0.0010722872
  C         0.0021402263        0.0002136309        0.0003330425
  C         0.0020235176        0.0009349935        0.0006272325
  C         0.0012515849        0.0014730154        0.0001920045
  C         0.0029683636        0.0003516864        0.0001244996
  C         0.0030804300        0.0002624708        0.0018284382
  H         0.0027077807        0.0032775335        0.0011620382
  H         0.0030155826       -0.0011826438        0.0044316271
  H         0.0012357059        0.0045566788       -0.0000129341
  H         0.0031369085        0.0001212109        0.0024860733
  H         0.0019062500       -0.0003407857        0.0021795151
  H         0.0047803636        0.0007203759       -0.0000771488
  H         0.0009057639        0.0027940238        0.0015186557
  H         0.0015117442        0.0005658724       -0.0015209317
  H         0.0049920826       -0.0001824592        0.0034223867
  H         0.0032833664        0.0016030799        0.0010729063
  H         0.0026270495       -0.0017528969        0.0001966444
  B         0.0013504007        0.0000349945        0.0032840552
  F         0.0009250942        0.0006502720        0.0026017655
  F         0.0022749508        0.0009441801       -0.0011847228
  F         0.0010434057       -0.0000209399        0.0019934344
  F        -0.0002145849        0.0001619640        0.0025159446
  N         0.0020875662       -0.0003740781       -0.0014431829
  C         0.0028771238       -0.0010113694       -0.0035277519
  N         0.0032429036       -0.0001417324       -0.0028309346
  C         0.0034723010       -0.0011393022       -0.0016702571
  C         0.0039829105       -0.0008909589       -0.0011424341
  C         0.0026600510       -0.0010133957       -0.0017611960
  C         0.0010498806        0.0005521605       -0.0023124000
  C         0.0029681371       -0.0017922153       -0.0032906008
  H         0.0026134664       -0.0044911028       -0.0034251240
  H         0.0050117957        0.0001313166        0.0019727253
  H         0.0027798153        0.0030690013       -0.0027129127
  H        -0.0002987192       -0.0044137522       -0.0073822522
  H         0.0026347639       -0.0016417233       -0.0025897752
  H         0.0029692847       -0.0022152666       -0.0050695218
  H         0.0046617964        0.0007782796       -0.0016756500
  H         0.0031893837       -0.0018043142        0.0003516312
  H         0.0028739181        0.0011458030        0.0004256018
  H         0.0043187639       -0.0051692028       -0.0017818996
  H         0.0019575151        0.0004733261       -0.0053641796
      43
 i =       25, time =       12.500, E =     -1113.2188597004
  N         0.0023740480       -0.0004055622        0.0014474937
  C         0.0029005483        0.0006478008        0.0008547744
  N         0.0022523053        0.0002229409        0.0010964304
  C         0.0021204559        0.0001766468        0.0003684621
  C         0.0020107309        0.0009461709        0.0005918038
  C         0.0012893408        0.0014419270        0.0001465893
  C         0.0030077081        0.0003548176        0.0000923115
  C         0.0030588196        0.0002553422        0.0017946575
  H         0.0026777808        0.0033498043        0.0012918880
  H         0.0027692889       -0.0013653770        0.0040652341
  H         0.0011323057        0.0046443253        0.0000982280
  H         0.0031455505        0.0002238618        0.0025231246
  H         0.0019628329       -0.0005464267        0.0022486228
  H         0.0048090707        0.0007092102       -0.0000727902
  H         0.0008337756        0.0028942466        0.0013892676
  H         0.0014356155        0.0007186546       -0.0015745725
  H         0.0048121329       -0.0001304486        0.0034776526
  H         0.0032576612        0.0017645191        0.0013021772
  H         0.0026584606       -0.0015537118        0.0001777534
  B         0.0013753922        0.0001666841        0.0032902401
  F         0.0008732613        0.0006334309        0.0026067569
  F         0.0022862462        0.0009354132       -0.0011850032
  F         0.0010424214       -0.0000551549        0.0019938578
  F        -0.0001765575        0.0001376899        0.0025052004
  N         0.0021682815       -0.0003777859       -0.0013863459
  C         0.0028334541       -0.0009662740       -0.0035832512
  N         0.0031627348       -0.0002351306       -0.0028550548
  C         0.0034936983       -0.0011396798       -0.0016201946
  C         0.0039544419       -0.0008656686       -0.0011508408
  C         0.0026045753       -0.0009919993       -0.0019126276
  C         0.0011263086        0.0005774660       -0.0022103046
  C         0.0029265102       -0.0017183230       -0.0033150634
  H         0.0026157528       -0.0047116439       -0.0036592991
  H         0.0054776102        0.0002332554        0.0019486514
  H         0.0029903864        0.0035395939       -0.0026660101
  H         0.0000910507       -0.0046622504       -0.0074659749
  H         0.0026016028       -0.0017347716       -0.0026568833
  H         0.0031182034       -0.0025824334       -0.0048065878
  H         0.0042894558        0.0008285037       -0.0012555924
  H         0.0034348302       -0.0016186797       -0.0000079729
  H         0.0025045337        0.0006392258        0.0004397883
  H         0.0041153656       -0.0050032582       -0.0012483882
  H         0.0023096541        0.0000307310       -0.0053682941
      43
 i =       26, time =       13.000, E =     -1113.2136208274
  N         0.0023872087       -0.0004312271        0.0014891240
  C         0.0029015442        0.0007243444        0.0008946380
  N         0.0022430200        0.0002024573        0.0011185516
  C         0.0021056964        0.0001468101        0.0004075282
  C         0.0020006414        0.0009575712        0.0005623964
  C         0.0013355159        0.0014037872        0.0001062563
  C         0.0030513960        0.0003574153        0.0000581562
  C         0.0030381865        0.0002449291        0.0017577126
  H         0.0026117216        0.0034006126        0.0013270417
  H         0.0025657878       -0.0014634816        0.0036906624
  H         0.0009618516        0.0046742686        0.0002244257
  H         0.0031775674        0.0003269759        0.0025542024
  H         0.0020396035       -0.0006856339        0.0023168911
  H         0.0047930785        0.0006798166       -0.0000722988
  H         0.0007298385        0.0029863218        0.0012254135
  H         0.0013023022        0.0009185893       -0.0016230979
  H         0.0045574799       -0.0000377177        0.0034873460
  H         0.0032122358        0.0019077975        0.0015485018
  H         0.0027196970       -0.0013518535        0.0001675512
  B         0.0013958933        0.0002989452        0.0032943339
  F         0.0008216092        0.0006163111        0.0026125179
  F         0.0022977086        0.0009267766       -0.0011849958
  F         0.0010419668       -0.0000883191        0.0019943871
  F        -0.0001361691        0.0001121425        0.0024948822
  N         0.0022646318       -0.0003894639       -0.0013343272
  C         0.0028140511       -0.0009190591       -0.0036305031
  N         0.0030823915       -0.0003405685       -0.0028881551
  C         0.0035003415       -0.0011228398       -0.0015688757
  C         0.0038962798       -0.0008409101       -0.0011566939
  C         0.0025453499       -0.0009589172       -0.0020525327
  C         0.0012156572        0.0005960940       -0.0020979629
  C         0.0028771259       -0.0016421594       -0.0033444733
  H         0.0027458662       -0.0048380551       -0.0039128314
  H         0.0056723512        0.0003959448        0.0018762495
  H         0.0033598970        0.0038546586       -0.0026333356
  H         0.0005441109       -0.0048622911       -0.0074646415
  H         0.0025724199       -0.0017942025       -0.0027240704
  H         0.0032850228       -0.0029658971       -0.0044618999
  H         0.0038473608        0.0007129144       -0.0008979518
  H         0.0037366239       -0.0013779637       -0.0004863492
  H         0.0020863643        0.0000937186        0.0004374815
  H         0.0038863016       -0.0048386203       -0.0006932808
  H         0.0026592394       -0.0003632551       -0.0053897215
      43
 i =       27, time =       13.500, E =     -1113.2061629978
  N         0.0024039616       -0.0004495558        0.0015290538
  C         0.0028922483        0.0007828942        0.0009362522
  N         0.0022342895        0.0001818078        0.0011382293
  C         0.0020962220        0.0001250349        0.0004500775
  C         0.0019930593        0.0009692945        0.0005386669
  C         0.0013878393        0.0013606295        0.0000708173
  C         0.0030977162        0.0003596521        0.0000226113
  C         0.0030182918        0.0002304475        0.0017180425
  H         0.0025124816        0.0034269470        0.0012633749
  H         0.0024154768       -0.0014430890        0.0033151536
  H         0.0007293327        0.0046426218        0.0003650148
  H         0.0032357079        0.0004270635        0.0025753226
  H         0.0021394220       -0.0007463176        0.0023807496
  H         0.0047369863        0.0006333456       -0.0000760336
  H         0.0006009803        0.0030670211        0.0010397890
  H         0.0011341754        0.0011452086       -0.0016707289
  H         0.0042446435        0.0000875537        0.0034396221
  H         0.0031533841        0.0020393925        0.0017991000
  H         0.0028101558       -0.0011517573        0.0001669478
  B         0.0014119818        0.0004290613        0.0032969244
  F         0.0007702401        0.0005990934        0.0026190448
  F         0.0023093278        0.0009183479       -0.0011847499
  F         0.0010422428       -0.0001191662        0.0019949423
  F        -0.0000936259        0.0000856240        0.0024852925
  N         0.0023758113       -0.0004093031       -0.0012872940
  C         0.0028202737       -0.0008699349       -0.0036661833
  N         0.0030017633       -0.0004569555       -0.0029293729
  C         0.0034948201       -0.0010888830       -0.0015171767
  C         0.0038091901       -0.0008171368       -0.0011609998
  C         0.0024867201       -0.0009113134       -0.0021796868
  C         0.0013126950        0.0006015073       -0.0019720950
  C         0.0028237790       -0.0015671123       -0.0033749541
  H         0.0029867744       -0.0048636147       -0.0041683376
  H         0.0055958955        0.0006113651        0.0017295554
  H         0.0038555198        0.0040147917       -0.0026067796
  H         0.0010409024       -0.0050041640       -0.0073702710
  H         0.0025509246       -0.0018159897       -0.0027925809
  H         0.0034424267       -0.0033406859       -0.0040849428
  H         0.0033357286        0.0004168228       -0.0006172234
  H         0.0040685639       -0.0011008431       -0.0010401910
  H         0.0016394457       -0.0004642097        0.0004181425
  H         0.0036821091       -0.0046659508       -0.0001988070
  H         0.0029719044       -0.0006647018       -0.0054285929
      43
 i =       28, time =       14.000, E =     -1113.1969447709
  N         0.0024244336       -0.0004605235        0.0015667799
  C         0.0028721719        0.0008220176        0.0009794201
  N         0.0022261948        0.0001612127        0.0011549492
  C         0.0020917486        0.0001118509        0.0004960404
  C         0.0019874966        0.0009812935        0.0005193284
  C         0.0014433911        0.0013149064        0.0000398173
  C         0.0031448848        0.0003616433       -0.0000131580
  C         0.0029988892        0.0002114210        0.0016760296
  H         0.0023800556        0.0034260830        0.0011075933
  H         0.0023192706       -0.0012923198        0.0029406067
  H         0.0004452328        0.0045451965        0.0005185173
  H         0.0033193528        0.0005209378        0.0025892674
  H         0.0022609129       -0.0007219842        0.0024452162
  H         0.0046441715        0.0005721172       -0.0000829473
  H         0.0004555644        0.0031307837        0.0008474674
  H         0.0009574089        0.0013734823       -0.0017257230
  H         0.0038878581        0.0002370119        0.0033237468
  H         0.0030861258        0.0021635677        0.0020411877
  H         0.0029224008       -0.0009573064        0.0001761817
  B         0.0014225155        0.0005544845        0.0032971519
  F         0.0007192526        0.0005820120        0.0026262872
  F         0.0023210432        0.0009101116       -0.0011842156
  F         0.0010435113       -0.0001464692        0.0019952942
  F        -0.0000491572        0.0000584496        0.0024764360
  N         0.0025007771       -0.0004370523       -0.0012454570
  C         0.0028500934       -0.0008183173       -0.0036879259
  N         0.0029208781       -0.0005831386       -0.0029774539
  C         0.0034801151       -0.0010388714       -0.0014659188
  C         0.0036955875       -0.0007946798       -0.0011648149
  C         0.0024337033       -0.0008473991       -0.0022945306
  C         0.0014128483        0.0005880197       -0.0018317489
  C         0.0027708401       -0.0014966578       -0.0034022311
  H         0.0033157491       -0.0047934968       -0.0044085839
  H         0.0052868899        0.0008605612        0.0014944969
  H         0.0044405786        0.0040288293       -0.0025799993
  H         0.0015604526       -0.0050770645       -0.0071810490
  H         0.0025431365       -0.0017948645       -0.0028613354
  H         0.0035573860       -0.0036780126       -0.0037290553
  H         0.0027642271       -0.0000560931       -0.0004169831
  H         0.0043907350       -0.0008093177       -0.0016141819
  H         0.0011860719       -0.0010087889        0.0003813971
  H         0.0035337272       -0.0044666452        0.0001714696
  H         0.0032196039       -0.0008471679       -0.0054786739
      43
 i =       29, time =       14.500, E =     -1113.1874114390
  N         0.0024485406       -0.0004642256        0.0016013763
  C         0.0028414918        0.0008420251        0.0010242406
  N         0.0022189523        0.0001410666        0.0011682711
  C         0.0020916112        0.0001074235        0.0005453605
  C         0.0019833752        0.0009934266        0.0005026745
  C         0.0014990837        0.0012691618        0.0000126058
  C         0.0031911206        0.0003635071       -0.0000473672
  C         0.0029796968        0.0001879016        0.0016318097
  H         0.0022218347        0.0033990687        0.0008735167
  H         0.0022767992       -0.0010186864        0.0025632736
  H         0.0001233374        0.0043850045        0.0006814779
  H         0.0034284682        0.0006072235        0.0025962697
  H         0.0023951939       -0.0006138891        0.0025079381
  H         0.0045221122        0.0004987217       -0.0000914397
  H         0.0003014806        0.0031775343        0.0006631682
  H         0.0007996303        0.0015781590       -0.0017933419
  H         0.0035040660        0.0004021287        0.0031362324
  H         0.0030199606        0.0022879431        0.0022591217
  H         0.0030514204       -0.0007705537        0.0001935706
  B         0.0014262231        0.0006729978        0.0032959430
  F         0.0006687560        0.0005653102        0.0026343599
  F         0.0023329467        0.0009019924       -0.0011833704
  F         0.0010461059       -0.0001692077        0.0019953843
  F        -0.0000029628        0.0000309325        0.0024683058
  N         0.0026376004       -0.0004719811       -0.0012089871
  C         0.0028995670       -0.0007636418       -0.0036948023
  N         0.0028399193       -0.0007177577       -0.0030312220
  C         0.0034590495       -0.0009745900       -0.0014158157
  C         0.0035592128       -0.0007738584       -0.0011690505
  C         0.0023908341       -0.0007676300       -0.0023989727
  C         0.0015123851        0.0005516127       -0.0016791417
  C         0.0027224032       -0.0014338128       -0.0034227277
  H         0.0037046717       -0.0046336385       -0.0046170912
  H         0.0047991204        0.0011223596        0.0011731865
  H         0.0050805381        0.0039104648       -0.0025518312
  H         0.0020781913       -0.0050680454       -0.0068960204
  H         0.0025483342       -0.0017330100       -0.0029266748
  H         0.0036034323       -0.0039513841       -0.0034391644
  H         0.0021498594       -0.0006718219       -0.0002855279
  H         0.0046573727       -0.0005278992       -0.0021512146
  H         0.0007483831       -0.0015116284        0.0003283193
  H         0.0034501554       -0.0042278965        0.0003842519
  H         0.0033909790       -0.0009033239       -0.0055228680
      43
 i =       30, time =       15.000, E =     -1113.1785485777
  N         0.0024761453       -0.0004607341        0.0016311188
  C         0.0028008810        0.0008444313        0.0010708663
  N         0.0022128721        0.0001217358        0.0011779084
  C         0.0020949208        0.0001115405        0.0005979054
  C         0.0019800516        0.0010054441        0.0004871826
  C         0.0015521304        0.0012256108       -0.0000116538
  C         0.0032346730        0.0003654915       -0.0000777788
  C         0.0029604271        0.0001605460        0.0015853162
  H         0.0020454320        0.0033464110        0.0005772886
  H         0.0022781506       -0.0006430410        0.0021808378
  H        -0.0002211496        0.0041668418        0.0008502182
  H         0.0035599339        0.0006850768        0.0025952193
  H         0.0025396626       -0.0004320646        0.0025645438
  H         0.0043816509        0.0004168476       -0.0000972774
  H         0.0001464534        0.0032026530        0.0004990404
  H         0.0006868625        0.0017394665       -0.0018713239
  H         0.0031096204        0.0005748574        0.0028852194
  H         0.0029600967        0.0024204458        0.0024315693
  H         0.0031905638       -0.0005929261        0.0002162178
  B         0.0014231617        0.0007819161        0.0032929351
  F         0.0006189163        0.0005491590        0.0026430093
  F         0.0023449454        0.0008939358       -0.0011822484
  F         0.0010502964       -0.0001866109        0.0019952685
  F         0.0000448069        0.0000032495        0.0024610166
  N         0.0027833960       -0.0005128275       -0.0011777627
  C         0.0029642735       -0.0007057412       -0.0036872739
  N         0.0027592458       -0.0008592907       -0.0030892927
  C         0.0034341183       -0.0008983209       -0.0013673867
  C         0.0034048335       -0.0007550580       -0.0011744242
  C         0.0023610823       -0.0006754741       -0.0024962503
  C         0.0016080785        0.0004899600       -0.0015190470
  C         0.0026819948       -0.0013808375       -0.0034343162
  H         0.0041265012       -0.0043915650       -0.0047862962
  H         0.0041892668        0.0013771690        0.0007759012
  H         0.0057429374        0.0036759247       -0.0025160958
  H         0.0025677894       -0.0049755038       -0.0065185919
  H         0.0025670852       -0.0016360869       -0.0029894142
  H         0.0035656877       -0.0041399143       -0.0032429533
  H         0.0015127482       -0.0013624730       -0.0001963297
  H         0.0048276477       -0.0002795191       -0.0026031707
  H         0.0003503873       -0.0019401007        0.0002618429
  H         0.0034248625       -0.0039395361        0.0004342973
  H         0.0034838881       -0.0008413483       -0.0055434802
      43
 i =       31, time =       15.500, E =     -1113.1714424750
  N         0.0025071115       -0.0004502838        0.0016536787
  C         0.0027513669        0.0008313103        0.0011193133
  N         0.0022080456        0.0001033551        0.0011837726
  C         0.0021006159        0.0001236554        0.0006534494
  C         0.0019767926        0.0010170220        0.0004718544
  C         0.0016004051        0.0011858923       -0.0000339654
  C         0.0032739972        0.0003681018       -0.0001020073
  C         0.0029411401        0.0001306872        0.0015365154
  H         0.0018535772        0.0032721411        0.0002373563
  H         0.0023113481       -0.0001907161        0.0017952670
  H        -0.0005722197        0.0038982662        0.0010208068
  H         0.0037086324        0.0007542171        0.0025915660
  H         0.0026908447       -0.0001957722        0.0026179169
  H         0.0042313672        0.0003294898       -0.0000960108
  H        -0.0000025270        0.0032061414        0.0003653806
  H         0.0006372920        0.0018412373       -0.0019540672
  H         0.0027221835        0.0007460718        0.0025860527
  H         0.0029137026        0.0025616275        0.0025404970
  H         0.0033314332       -0.0004252707        0.0002404934
  B         0.0014140526        0.0008789919        0.0032869597
  F         0.0005699793        0.0005336803        0.0026521648
  F         0.0023569697        0.0008858570       -0.0011808711
  F         0.0010562610       -0.0001981268        0.0019949811
  F         0.0000939678       -0.0000243855        0.0024544240
  N         0.0029352340       -0.0005577725       -0.0011512962
  C         0.0030401074       -0.0006449333       -0.0036666266
  N         0.0026793355       -0.0010060975       -0.0031506005
  C         0.0034074432       -0.0008127446       -0.0013210762
  C         0.0032381992       -0.0007387495       -0.0011813842
  C         0.0023451766       -0.0005771645       -0.0025890543
  C         0.0016967602        0.0004019133       -0.0013575896
  C         0.0026520366       -0.0013388689       -0.0034364549
  H         0.0045551937       -0.0040803902       -0.0049094525
  H         0.0035091405        0.0016087835        0.0003158962
  H         0.0063978101        0.0033424939       -0.0024704629
  H         0.0030071446       -0.0047990838       -0.0060559155
  H         0.0025991105       -0.0015101541       -0.0030437136
  H         0.0034413879       -0.0042314725       -0.0031487934
  H         0.0008879228       -0.0020354886       -0.0001144388
  H         0.0048779574       -0.0000814555       -0.0029463583
  H         0.0000227825       -0.0022591669        0.0001880583
  H         0.0034413897       -0.0036037186        0.0003363595
  H         0.0035052622       -0.0006797760       -0.0055293250
      43
 i =       32, time =       16.000, E =     -1113.1662055704
  N         0.0025411989       -0.0004331874        0.0016663983
  C         0.0026941174        0.0008049671        0.0011693992
  N         0.0022046474        0.0000861544        0.0011858617
  C         0.0021075643        0.0001429483        0.0007116145
  C         0.0019729224        0.0010277421        0.0004563259
  C         0.0016426287        0.0011508875       -0.0000554802
  C         0.0033076501        0.0003721839       -0.0001177724
  C         0.0029218460        0.0001002446        0.0014853418
  H         0.0016543097        0.0031791192       -0.0001263806
  H         0.0023695038        0.0003130308        0.0014041732
  H        -0.0009139981        0.0035893359        0.0011876139
  H         0.0038676430        0.0008168343        0.0025853438
  H         0.0028396830        0.0000675012        0.0026630389
  H         0.0040812712        0.0002394799       -0.0000830036
  H        -0.0001404410        0.0031864934        0.0002702963
  H         0.0006604332        0.0018724324       -0.0020411609
  H         0.0023609657        0.0009060279        0.0022640148
  H         0.0028835952        0.0027082369        0.0025725271
  H         0.0034674341       -0.0002688683        0.0002619699
  B         0.0013991403        0.0009629459        0.0032771124
  F         0.0005222545        0.0005190152        0.0026618922
  F         0.0023691947        0.0008777319       -0.0011792388
  F         0.0010639813       -0.0002035002        0.0019945785
  F         0.0001443622       -0.0000517795        0.0024486184
  N         0.0030894197       -0.0006046589       -0.0011289653
  C         0.0031231520       -0.0005819438       -0.0036343809
  N         0.0026004734       -0.0011562946       -0.0032140112
  C         0.0033807101       -0.0007207708       -0.0012773214
  C         0.0030655457       -0.0007254626       -0.0011901377
  C         0.0023416008       -0.0004799835       -0.0026782817
  C         0.0017750118        0.0002869113       -0.0012011733
  C         0.0026340834       -0.0013079432       -0.0034298922
  H         0.0049644248       -0.0037111582       -0.0049814663
  H         0.0027998913        0.0018034097       -0.0001920678
  H         0.0070212914        0.0029288357       -0.0024161171
  H         0.0033740249       -0.0045344849       -0.0055147811
  H         0.0026381402       -0.0013633089       -0.0030888696
  H         0.0032386084       -0.0042243621       -0.0031506997
  H         0.0003128277       -0.0025931634       -0.0000091946
  H         0.0047969028        0.0000567227       -0.0031745770
  H        -0.0001962096       -0.0024278585        0.0001188706
  H         0.0034823317       -0.0032267268        0.0001150149
  H         0.0034669158       -0.0004388237       -0.0054712333
      43
 i =       33, time =       16.500, E =     -1113.1619560858
  N         0.0025782043       -0.0004097992        0.0016662191
  C         0.0026304832        0.0007678446        0.0012208186
  N         0.0022030606        0.0000704755        0.0011842368
  C         0.0021146657        0.0001683393        0.0007718235
  C         0.0019678118        0.0010370905        0.0004408301
  C         0.0016783779        0.0011207966       -0.0000773534
  C         0.0033343085        0.0003788422       -0.0001232056
  C         0.0029028996        0.0000713870        0.0014318712
  H         0.0014581955        0.0030739932       -0.0004914363
  H         0.0024407285        0.0008432700        0.0010064445
  H        -0.0012321658        0.0032525009        0.0013449386
  H         0.0040280604        0.0008757455        0.0025775304
  H         0.0029832059        0.0003264888        0.0026935031
  H         0.0039393506        0.0001499598       -0.0000538065
  H        -0.0002630031        0.0031456332        0.0002190311
  H         0.0007577271        0.0018333787       -0.0021333370
  H         0.0020441152        0.0010450499        0.0019362526
  H         0.0028704816        0.0028588586        0.0025150202
  H         0.0035906773       -0.0001254452        0.0002768531
  B         0.0013759112        0.0010328755        0.0032657043
  F         0.0004760668        0.0005052989        0.0026720258
  F         0.0023814811        0.0008696284       -0.0011773703
  F         0.0010733428       -0.0002027929        0.0019942904
  F         0.0001958738       -0.0000788390        0.0024437267
  N         0.0032423167       -0.0006511759       -0.0011102663
  C         0.0032099190       -0.0005178067       -0.0035919860
  N         0.0025231458       -0.0013077976       -0.0032779326
  C         0.0033553880       -0.0006255952       -0.0012365315
  C         0.0028934817       -0.0007156082       -0.0012007812
  C         0.0023474022       -0.0003900772       -0.0027632745
  C         0.0018392693        0.0001446530       -0.0010558989
  C         0.0026292702       -0.0012872707       -0.0034161261
  H         0.0053322488       -0.0032994219       -0.0050052824
  H         0.0020973275        0.0019490477       -0.0007332106
  H         0.0075920697        0.0024547604       -0.0023498706
  H         0.0036478816       -0.0041881356       -0.0048988872
  H         0.0026811852       -0.0012066096       -0.0031230501
  H         0.0029733639       -0.0041251705       -0.0032339942
  H        -0.0001818109       -0.0029565772        0.0001345575
  H         0.0045894422        0.0001328935       -0.0032938533
  H        -0.0002658019       -0.0024015206        0.0000707365
  H         0.0035333473       -0.0028182666       -0.0002023194
  H         0.0033819146       -0.0001386461       -0.0053595399
      43
 i =       34, time =       17.000, E =     -1113.1583099713
  N         0.0026178317       -0.0003805495        0.0016498900
  C         0.0025620394        0.0007225095        0.0012731192
  N         0.0022032175        0.0000564280        0.0011790082
  C         0.0021208021        0.0001984930        0.0008333622
  C         0.0019607769        0.0010444403        0.0004260508
  C         0.0017079816        0.0010952623       -0.0001005046
  C         0.0033526615        0.0003894211       -0.0001171211
  C         0.0028849062        0.0000462052        0.0013764338
  H         0.0012702829        0.0029623125       -0.0008347722
  H         0.0025121126        0.0013747949        0.0006046749
  H        -0.0015115577        0.0029018579        0.0014890063
  H         0.0041816638        0.0009343273        0.0025742893
  H         0.0031143641        0.0005507969        0.0027091132
  H         0.0038122807        0.0000631385       -0.0000057565
  H        -0.0003686603        0.0030860862        0.0002139160
  H         0.0009225173        0.0017320296       -0.0022247600
  H         0.0017941990        0.0011538582        0.0016133521
  H         0.0028750116        0.0030047984        0.0023643684
  H         0.0036950311        0.0000038149        0.0002812648
  B         0.0013426842        0.0010882827        0.0032536625
  F         0.0004316860        0.0004925798        0.0026826287
  F         0.0023936476        0.0008616701       -0.0011752689
  F         0.0010841629       -0.0001961758        0.0019942598
  F         0.0002483550       -0.0001053811        0.0024396364
  N         0.0033904323       -0.0006949115       -0.0010950497
  C         0.0032968271       -0.0004536768       -0.0035408467
  N         0.0024477733       -0.0014584564       -0.0033404233
  C         0.0033327113       -0.0005306152       -0.0011991957
  C         0.0027285194       -0.0007093812       -0.0012132651
  C         0.0023590647       -0.0003110389       -0.0028414538
  C         0.0018867946       -0.0000244683       -0.0009270274
  C         0.0026380152       -0.0012754233       -0.0033970583
  H         0.0056370391       -0.0028629063       -0.0049808826
  H         0.0014359157        0.0020381253       -0.0012920213
  H         0.0080891901        0.0019439171       -0.0022733099
  H         0.0038131746       -0.0037665785       -0.0042166474
  H         0.0027229264       -0.0010536509       -0.0031439318
  H         0.0026626054       -0.0039420548       -0.0033795733
  H        -0.0005746535       -0.0030856710        0.0003136795
  H         0.0042749705        0.0001503070       -0.0033202899
  H        -0.0001522316       -0.0021481904        0.0000611849
  H         0.0035811505       -0.0023920973       -0.0005886883
  H         0.0032639746        0.0002010987       -0.0051889966
      43
 i =       35, time =       17.500, E =     -1113.1545893373
  N         0.0026595652       -0.0003458763        0.0016149511
  C         0.0024905276        0.0006716825        0.0013257404
  N         0.0022050022        0.0000439870        0.0011704332
  C         0.0021248452        0.0002318953        0.0008954137
  C         0.0019511653        0.0010490953        0.0004128162
  C         0.0017323502        0.0010735785       -0.0001255755
  C         0.0033614899        0.0004054118       -0.0000990707
  C         0.0028685216        0.0000263253        0.0013194491
  H         0.0010940080        0.0028533505       -0.0011338303
  H         0.0025755450        0.0018818633        0.0002016313
  H        -0.0017378798        0.0025537813        0.0016178265
  H         0.0043184047        0.0009953238        0.0025754374
  H         0.0032285586        0.0007158733        0.0027025820
  H         0.0037043805       -0.0000192649        0.0000624156
  H        -0.0004566657        0.0030080736        0.0002528766
  H         0.0011447692        0.0015770024       -0.0023107870
  H         0.0016328650        0.0012240698        0.0013081155
  H         0.0028915306        0.0031370666        0.0021260988
  H         0.0037753549        0.0001177552        0.0002727496
  B         0.0013019245        0.0011308132        0.0032389540
  F         0.0003893859        0.0004809714        0.0026935865
  F         0.0024058160        0.0008538321       -0.0011728840
  F         0.0010963255       -0.0001839118        0.0019945597
  F         0.0003016831       -0.0001312668        0.0024363639
  N         0.0035305751       -0.0007336599       -0.0010832764
  C         0.0033803470       -0.0003908762       -0.0034826383
  N         0.0023746653       -0.0016057509       -0.0033993335
  C         0.0033137694       -0.0004394911       -0.0011659154
  C         0.0025767774       -0.0007064522       -0.0012274201
  C         0.0023731799       -0.0002436952       -0.0029093653
  C         0.0019170934       -0.0002182154       -0.0008182564
  C         0.0026603369       -0.0012707428       -0.0033748729
  H         0.0058556241       -0.0024174134       -0.0049124455
  H         0.0008489968        0.0020679811       -0.0018504030
  H         0.0084922754        0.0014190344       -0.0021924199
  H         0.0038613057       -0.0032826932       -0.0034855074
  H         0.0027548670       -0.0009171386       -0.0031522019
  H         0.0023254551       -0.0036885202       -0.0035681270
  H        -0.0008554087       -0.0029780075        0.0005120493
  H         0.0038725537        0.0001154873       -0.0032715777
  H         0.0001563886       -0.0016596424        0.0001043272
  H         0.0036169547       -0.0019570884       -0.0010193701
  H         0.0031267484        0.0005631465       -0.0049615721
      43
 i =       36, time =       18.000, E =     -1113.1516362655
  N         0.0027028700       -0.0003063392        0.0015608557
  C         0.0024179026        0.0006183280        0.0013780572
  N         0.0022086292        0.0000332889        0.0011589606
  C         0.0021258440        0.0002669124        0.0009570560
  C         0.0019384619        0.0010502999        0.0004018618
  C         0.0017527854        0.0010549093       -0.0001528455
  C         0.0033595744        0.0004282000       -0.0000693192
  C         0.0028545574        0.0000126881        0.0012615783
  H         0.0009339700        0.0027579202       -0.0013658647
  H         0.0026180169        0.0023382667       -0.0002017151
  H        -0.0018999923        0.0022262925        0.0017301524
  H         0.0044305344        0.0010596365        0.0025823965
  H         0.0033228802        0.0008062318        0.0026697881
  H         0.0036169882       -0.0000961718        0.0001497793
  H        -0.0005287153        0.0029173730        0.0003291601
  H         0.0014120343        0.0013779121       -0.0023939526
  H         0.0015798222        0.0012466946        0.0010303401
  H         0.0029180924        0.0032485441        0.0018098200
  H         0.0038279587        0.0002159684        0.0002497450
  B         0.0012546300        0.0011617740        0.0032226431
  F         0.0003493835        0.0004706047        0.0027047264
  F         0.0024180439        0.0008460884       -0.0011702080
  F         0.0011098275       -0.0001664603        0.0019952682
  F         0.0003557557       -0.0001564458        0.0024338436
  N         0.0036601601       -0.0007656017       -0.0010750349
  C         0.0034565968       -0.0003308217       -0.0034197660
  N         0.0023042643       -0.0017467636       -0.0034526622
  C         0.0032995773       -0.0003561174       -0.0011372433
  C         0.0024437614       -0.0007059077       -0.0012429688
  C         0.0023867741       -0.0001868255       -0.0029640661
  C         0.0019332911       -0.0004311497       -0.0007311738
  C         0.0026954817       -0.0012715874       -0.0033517391
  H         0.0059676987       -0.0019853472       -0.0048131854
  H         0.0003726042        0.0020334562       -0.0023860555
  H         0.0087825574        0.0009085957       -0.0021082648
  H         0.0037932960       -0.0027512148       -0.0027191102
  H         0.0027749947       -0.0008064696       -0.0031456985
  H         0.0019799429       -0.0033769757       -0.0037801131
  H        -0.0010231799       -0.0026581452        0.0007080272
  H         0.0034048934        0.0000362499       -0.0031661471
  H         0.0006312742       -0.0009658501        0.0002005190
  H         0.0036335725       -0.0015274004       -0.0014728966
  H         0.0029809771        0.0009344551       -0.0046774730
      43
 i =       37, time =       18.500, E =     -1113.1497293760
  N         0.0027471017       -0.0002624397        0.0014893541
  C         0.0023463455        0.0005656288        0.0014293659
  N         0.0022140530        0.0000243667        0.0011452355
  C         0.0021230922        0.0003018397        0.0010173107
  C         0.0019222110        0.0010472116        0.0003937162
  C         0.0017708294        0.0010382974       -0.0001820881
  C         0.0033460279        0.0004589175       -0.0000288665
  C         0.0028436837        0.0000055018        0.0012036591
  H         0.0007955390        0.0026826846       -0.0015086799
  H         0.0026267643        0.0027188525       -0.0006043846
  H        -0.0019916973        0.0019348797        0.0018205509
  H         0.0045090943        0.0011272213        0.0025976658
  H         0.0033932563        0.0008157730        0.0026100820
  H         0.0035501823       -0.0001670291        0.0002535275
  H        -0.0005878920        0.0028125772        0.0004313170
  H         0.0017088187        0.0011468980       -0.0024744481
  H         0.0016509999        0.0012128425        0.0007861123
  H         0.0029484917        0.0033288745        0.0014336147
  H         0.0038527527        0.0002990213        0.0002125482
  B         0.0011997744        0.0011806167        0.0032036146
  F         0.0003119001        0.0004616100        0.0027161370
  F         0.0024303494        0.0008384564       -0.0011672850
  F         0.0011246375       -0.0001443198        0.0019964400
  F         0.0004104824       -0.0001807449        0.0024320519
  N         0.0037771965       -0.0007895558       -0.0010706261
  C         0.0035212642       -0.0002750411       -0.0033556185
  N         0.0022366658       -0.0018786996       -0.0034986634
  C         0.0032909575       -0.0002845934       -0.0011136160
  C         0.0023336474       -0.0007063346       -0.0012594598
  C         0.0023973620       -0.0001382297       -0.0030032154
  C         0.0019426244       -0.0006538559       -0.0006649737
  C         0.0027414014       -0.0012764233       -0.0033298110
  H         0.0059578157       -0.0015894264       -0.0046934701
  H         0.0000503084        0.0019293393       -0.0028768660
  H         0.0089395084        0.0004472162       -0.0020237768
  H         0.0036228731       -0.0021872692       -0.0019324559
  H         0.0027796289       -0.0007282229       -0.0031269855
  H         0.0016405366       -0.0030212501       -0.0039983764
  H        -0.0010839603       -0.0021657328        0.0008810631
  H         0.0028945505       -0.0000791278       -0.0030191982
  H         0.0011952120       -0.0001466900        0.0003283014
  H         0.0036251255       -0.0011203638       -0.0019273387
  H         0.0028361492        0.0013039388       -0.0043359724
      43
 i =       38, time =       19.000, E =     -1113.1489225760
  N         0.0027915387       -0.0002147644        0.0014039451
  C         0.0022781333        0.0005168284        0.0014789533
  N         0.0022209849        0.0000170635        0.0011299493
  C         0.0021160833        0.0003350071        0.0010752447
  C         0.0019020374        0.0010390388        0.0003887351
  C         0.0017881368        0.0010228331       -0.0002126259
  C         0.0033205623        0.0004982136        0.0000207408
  C         0.0028365281        0.0000043962        0.0011465933
  H         0.0006829657        0.0026398260       -0.0015448035
  H         0.0025921477        0.0029967976       -0.0010079728
  H        -0.0020081303        0.0016980144        0.0018831857
  H         0.0045477863        0.0011968290        0.0026164459
  H         0.0034379168        0.0007467397        0.0025174404
  H         0.0035019593       -0.0002316653        0.0003694671
  H        -0.0006367752        0.0026970189        0.0005438274
  H         0.0020195693        0.0008985188       -0.0025492045
  H         0.0018551135        0.0011172689        0.0005787300
  H         0.0029759518        0.0033720009        0.0010195342
  H         0.0038495786        0.0003681226        0.0001630623
  B         0.0011377834        0.0011879852        0.0031827136
  F         0.0002772047        0.0004540709        0.0027275368
  F         0.0024428762        0.0008309012       -0.0011641426
  F         0.0011405967       -0.0001179736        0.0019982098
  F         0.0004657924       -0.0002040559        0.0024311708
  N         0.0038805289       -0.0008050531       -0.0010702206
  C         0.0035696606       -0.0002252718       -0.0032944230
  N         0.0021719372       -0.0019989325       -0.0035361774
  C         0.0032884480       -0.0002291552       -0.0010953240
  C         0.0022494349       -0.0007059225       -0.0012763189
  C         0.0024027464       -0.0000956068       -0.0030257199
  C         0.0019549880       -0.0008739384       -0.0006171749
  C         0.0027950062       -0.0012838126       -0.0033110876
  H         0.0058172114       -0.0012482100       -0.0045681255
  H        -0.0000663901        0.0017603096       -0.0032910428
  H         0.0089432271        0.0000738774       -0.0019482218
  H         0.0033793907       -0.0016122893       -0.0011478520
  H         0.0027690179       -0.0006856576       -0.0030964658
  H         0.0013254087       -0.0026388512       -0.0042078350
  H        -0.0010468132       -0.0015408642        0.0010143347
  H         0.0023643002       -0.0002228109       -0.0028478711
  H         0.0017399472        0.0006840790        0.0004481381
  H         0.0035856970       -0.0007518136       -0.0023558256
  H         0.0027024172        0.0016604774       -0.0039428025
      43
 i =       39, time =       19.500, E =     -1113.1472018234
  N         0.0028353861       -0.0001640908        0.0013091377
  C         0.0022153856        0.0004748584        0.0015261649
  N         0.0022294857        0.0000113728        0.0011137256
  C         0.0021047237        0.0003649872        0.0011299835
  C         0.0018778094        0.0010251857        0.0003873829
  C         0.0018063390        0.0010076661       -0.0002435079
  C         0.0032840099        0.0005459705        0.0000776073
  C         0.0028334912        0.0000085423        0.0010914233
  H         0.0005969418        0.0026373059       -0.0014668284
  H         0.0024998112        0.0031485138       -0.0014142743
  H        -0.0019452519        0.0015322418        0.0019184653
  H         0.0045445245        0.0012663588        0.0026384897
  H         0.0034555417        0.0006087333        0.0023946171
  H         0.0034689645       -0.0002901363        0.0004918622
  H        -0.0006789361        0.0025732373        0.0006492736
  H         0.0023306404        0.0006464809       -0.0026218562
  H         0.0021868258        0.0009629104        0.0004087521
  H         0.0029965895        0.0033709997        0.0005892404
  H         0.0038216280        0.0004252709        0.0001049511
  B         0.0010681329        0.0011836102        0.0031576362
  F         0.0002454899        0.0004481222        0.0027387634
  F         0.0024555027        0.0008233545       -0.0011607948
  F         0.0011573558       -0.0000879544        0.0020007156
  F         0.0005215972       -0.0002263527        0.0024310660
  N         0.0039695271       -0.0008121818       -0.0010739610
  C         0.0035970043       -0.0001834828       -0.0032408882
  N         0.0021106244       -0.0021045805       -0.0035648809
  C         0.0032919800       -0.0001937143       -0.0010824574
  C         0.0021925361       -0.0007029037       -0.0012928717
  C         0.0024009879       -0.0000569564       -0.0030312829
  C         0.0019797688       -0.0010788155       -0.0005852259
  C         0.0028516284       -0.0012922922       -0.0032971428
  H         0.0055427371       -0.0009788963       -0.0044528780
  H         0.0000770774        0.0015367881       -0.0035895715
  H         0.0087822093       -0.0001718793       -0.0018867833
  H         0.0031051090       -0.0010403229       -0.0003864497
  H         0.0027467792       -0.0006792866       -0.0030582022
  H         0.0010521397       -0.0022457171       -0.0043920455
  H        -0.0009235949       -0.0008235651        0.0010967160
  H         0.0018382458       -0.0003872529       -0.0026662816
  H         0.0021644268        0.0014125740        0.0005174890
  H         0.0035088275       -0.0004406819       -0.0027271736
  H         0.0025866530        0.0019927680       -0.0035020345
      43
 i =       40, time =       20.000, E =     -1113.1432279358
  N         0.0028777347       -0.0001111189        0.0012097513
  C         0.0021599075        0.0004416627        0.0015702547
  N         0.0022396042        0.0000072595        0.0010971920
  C         0.0020895202        0.0003908832        0.0011806751
  C         0.0018496828        0.0010054113        0.0003905308
  C         0.0018269338        0.0009919735       -0.0002737038
  C         0.0032386666        0.0006011405        0.0001397045
  C         0.0028347515        0.0000168267        0.0010391398
  H         0.0005346647        0.0026764459       -0.0012779667
  H         0.0023435360        0.0031639638       -0.0018231306
  H        -0.0018063505        0.0014461636        0.0019296132
  H         0.0044955155        0.0013336813        0.0026636797
  H         0.0034482293        0.0004154841        0.0022458615
  H         0.0034475356       -0.0003429025        0.0006145588
  H        -0.0007170660        0.0024372474        0.0007310509
  H         0.0026298585        0.0004025092       -0.0026950847
  H         0.0026176713        0.0007631468        0.0002734359
  H         0.0030030141        0.0033224087        0.0001626989
  H         0.0037734098        0.0004730815        0.0000437050
  B         0.0009908041        0.0011677346        0.0031299001
  F         0.0002169357        0.0004438151        0.0027497114
  F         0.0024681036        0.0008157805       -0.0011572322
  F         0.0011745435       -0.0000548074        0.0020039988
  F         0.0005778163       -0.0002474985        0.0024315975
  N         0.0040441300       -0.0008115548       -0.0010821631
  C         0.0035993698       -0.0001520493       -0.0031993960
  N         0.0020530772       -0.0021926790       -0.0035850011
  C         0.0033005470       -0.0001812013       -0.0010749350
  C         0.0021625687       -0.0006959976       -0.0013084685
  C         0.0023903676       -0.0000207327       -0.0030199034
  C         0.0020228821       -0.0012583458       -0.0005681436
  C         0.0029058192       -0.0013002751       -0.0032889221
  H         0.0051409471       -0.0007912693       -0.0043554650
  H         0.0005269939        0.0012690618       -0.0037346521
  H         0.0084576689       -0.0002566969       -0.0018393290
  H         0.0028499741       -0.0004857320        0.0003312895
  H         0.0027146071       -0.0007074691       -0.0030150299
  H         0.0008351105       -0.0018602850       -0.0045363496
  H        -0.0007288121       -0.0000502610        0.0011228387
  H         0.0013356547       -0.0005652213       -0.0024904829
  H         0.0024087389        0.0019572290        0.0005081882
  H         0.0033875775       -0.0002101767       -0.0030078589
  H         0.0024989167        0.0022894071       -0.0030216150
      43
 i =       41, time =       20.500, E =     -1113.1364090032
  N         0.0029177010       -0.0000566164        0.0011103242
  C         0.0021127955        0.0004175176        0.0016100735
  N         0.0022509254        0.0000045443        0.0010809950
  C         0.0020714589        0.0004125766        0.0012265078
  C         0.0018180987        0.0009800833        0.0003997303
  C         0.0018512196        0.0009750352       -0.0003022788
  C         0.0031883475        0.0006617716        0.0002050403
  C         0.0028403112        0.0000280815        0.0009906014
  H         0.0004903921        0.0027559053       -0.0009933044
  H         0.0021250885        0.0030508909       -0.0022328025
  H        -0.0016030282        0.0014386948        0.0019159726
  H         0.0044026335        0.0013970917        0.0026849035
  H         0.0034163815        0.0001845625        0.0020698842
  H         0.0034333855       -0.0003906771        0.0007308080
  H        -0.0007526349        0.0022943357        0.0007755028
  H         0.0029021960        0.0001779481       -0.0027681333
  H         0.0031028228        0.0005414413        0.0001666634
  H         0.0029904761        0.0032219501       -0.0002403129
  H         0.0037097320        0.0005144303       -0.0000145964
  B         0.0009077358        0.0011427457        0.0031020537
  F         0.0001916439        0.0004411739        0.0027603218
  F         0.0024807716        0.0008082089       -0.0011533608
  F         0.0011918699       -0.0000190114        0.0020079842
  F         0.0006343077       -0.0002674177        0.0024328761
  N         0.0041047782       -0.0008040941       -0.0010950823
  C         0.0035756466       -0.0001336184       -0.0031727436
  N         0.0019995673       -0.0022607044       -0.0035969908
  C         0.0033119423       -0.0001926936       -0.0010726508
  C         0.0021575899       -0.0006848692       -0.0013227318
  C         0.0023692591        0.0000140959       -0.0029918414
  C         0.0020860647       -0.0014058506       -0.0005673119
  C         0.0029519956       -0.0013060085       -0.0032867204
  H         0.0046327703       -0.0006827510       -0.0042831451
  H         0.0012991516        0.0009693598       -0.0037053169
  H         0.0079835104       -0.0001653760       -0.0018093279
  H         0.0026649217        0.0000345143        0.0009810862
  H         0.0026801764       -0.0007662025       -0.0029725971
  H         0.0006876872       -0.0015064372       -0.0046261756
  H        -0.0004767165        0.0007503801        0.0010905022
  H         0.0008802174       -0.0007501060       -0.0023414510
  H         0.0024566902        0.0022858267        0.0004131666
  H         0.0032141403       -0.0000881763       -0.0031547969
  H         0.0024460234        0.0025441139       -0.0025114102
      43
 i =       42, time =       21.000, E =     -1113.1280808173
  N         0.0029542841       -0.0000012284        0.0010147093
  C         0.0020740437        0.0004005293        0.0016436726
  N         0.0022633542        0.0000032302        0.0010657807
  C         0.0020518306        0.0004308259        0.0012667950
  C         0.0017837622        0.0009502975        0.0004173772
  C         0.0018802510        0.0009561745       -0.0003285399
  C         0.0031379244        0.0007253440        0.0002716509
  C         0.0028498529        0.0000410805        0.0009465905
  H         0.0004555520        0.0028626881       -0.0006404229
  H         0.0018510515        0.0028410446       -0.0026367312
  H        -0.0013504860        0.0014995846        0.0018782485
  H         0.0042698035        0.0014539573        0.0027007668
  H         0.0033627919       -0.0000651274        0.0018717542
  H         0.0034227176       -0.0004343935        0.0008336272
  H        -0.0007851731        0.0021465208        0.0007728442
  H         0.0031355469       -0.0000168036       -0.0028468931
  H         0.0035877376        0.0003259274        0.0000804159
  H         0.0029511571        0.0030669747       -0.0005997014
  H         0.0036374274        0.0005526509       -0.0000629831
  B         0.0008197828        0.0011096324        0.0030717629
  F         0.0001696407        0.0004402775        0.0027707331
  F         0.0024933612        0.0008006637       -0.0011490625
  F         0.0012092479        0.0000190188        0.0020127509
  F         0.0006908485       -0.0002860761        0.0024348043
  N         0.0041520986       -0.0007909638       -0.0011129951
  C         0.0035296839       -0.0001307956       -0.0031604770
  N         0.0019510932       -0.0023065488       -0.0036013130
  C         0.0033227256       -0.0002264966       -0.0010755956
  C         0.0021740350       -0.0006704781       -0.0013357204
  C         0.0023362186        0.0000481372       -0.0029469736
  C         0.0021679779       -0.0015178098       -0.0005856717
  C         0.0029850258       -0.0013074774       -0.0032902903
  H         0.0040538370       -0.0006370894       -0.0042324982
  H         0.0023513201        0.0006540177       -0.0035152752
  H         0.0073855613        0.0000867559       -0.0018005716
  H         0.0025921545        0.0005043350        0.0015369355
  H         0.0026480237       -0.0008509177       -0.0029361979
  H         0.0006228108       -0.0012073314       -0.0046436607
  H        -0.0001805061        0.0015540133        0.0009995927
  H         0.0004980271       -0.0009363196       -0.0022368867
  H         0.0023272535        0.0024041528        0.0002429362
  H         0.0029798750       -0.0001031063       -0.0031232900
  H         0.0024345716        0.0027480111       -0.0019790896
      43
 i =       43, time =       21.500, E =     -1113.1203910446
  N         0.0029865914        0.0000544388        0.0009258331
  C         0.0020426425        0.0003867694        0.0016679865
  N         0.0022771281        0.0000034384        0.0010521391
  C         0.0020322629        0.0004472319        0.0013010836
  C         0.0017475566        0.0009178254        0.0004464430
  C         0.0019147854        0.0009347623       -0.0003520501
  C         0.0030922094        0.0007892352        0.0003376019
  C         0.0028629075        0.0000545872        0.0009077563
  H         0.0004192572        0.0029778079       -0.0002565501
  H         0.0015436678        0.0025871821       -0.0030137480
  H        -0.0010630074        0.0016094412        0.0018256624
  H         0.0041015673        0.0014993021        0.0027085460
  H         0.0032887156       -0.0003155623        0.0016594233
  H         0.0034106095       -0.0004751075        0.0009167086
  H        -0.0008136370        0.0019907087        0.0007182130
  H         0.0033200922       -0.0001713069       -0.0029340480
  H         0.0040155250        0.0001442283        0.0000063951
  H         0.0028789543        0.0028572257       -0.0008967190
  H         0.0035634569        0.0005906660       -0.0000950960
  B         0.0007276423        0.0010690384        0.0030399901
  F         0.0001508922        0.0004411235        0.0027807623
  F         0.0025057935        0.0007932078       -0.0011443358
  F         0.0012266754        0.0000588519        0.0020183632
  F         0.0007471740       -0.0003033684        0.0024373954
  N         0.0041868068       -0.0007734592       -0.0011361427
  C         0.0034715408       -0.0001457986       -0.0031580831
  N         0.0019085727       -0.0023284088       -0.0035984203
  C         0.0033286957       -0.0002778238       -0.0010839015
  C         0.0022073419       -0.0006548535       -0.0013480647
  C         0.0022901194        0.0000817373       -0.0028851127
  C         0.0022653965       -0.0015931613       -0.0006259585
  C         0.0030017778       -0.0013025537       -0.0032989552
  H         0.0034447231       -0.0006270698       -0.0041943424
  H         0.0035709912        0.0003390683       -0.0032250341
  H         0.0066997913        0.0004497769       -0.0018087848
  H         0.0026527880        0.0009104314        0.0019767162
  H         0.0026234998       -0.0009562927       -0.0029087284
  H         0.0006513710       -0.0009844079       -0.0045777599
  H         0.0001468606        0.0023384135        0.0008519104
  H         0.0002143221       -0.0011193931       -0.0021975181
  H         0.0020591621        0.0023349876        0.0000182063
  H         0.0026817767       -0.0002771217       -0.0028773209
  H         0.0024762875        0.0028895979       -0.0014402412
      43
 i =       44, time =       22.000, E =     -1113.1145510596
  N         0.0030138007        0.0001097592        0.0008458321
  C         0.0020168316        0.0003713904        0.0016789631
  N         0.0022919966        0.0000050878        0.0010406033
  C         0.0020144593        0.0004640409        0.0013291629
  C         0.0017104051        0.0008849178        0.0004898744
  C         0.0019552113        0.0009103190       -0.0003726473
  C         0.0030552885        0.0008511933        0.0004009144
  C         0.0028787668        0.0000674034        0.0008745044
  H         0.0003724948        0.0030800130        0.0001176886
  H         0.0012350952        0.0023530659       -0.0033264760
  H        -0.0007555735        0.0017416189        0.0017679242
  H         0.0039078504        0.0015262999        0.0027019385
  H         0.0031978835       -0.0005486030        0.0014374217
  H         0.0033949651       -0.0005134613        0.0009741307
  H        -0.0008363489        0.0018302262        0.0006110443
  H         0.0034477696       -0.0002790366       -0.0030313599
  H         0.0043405703        0.0000182832       -0.0000614325
  H         0.0027669505        0.0025906074       -0.0011126461
  H         0.0034939167        0.0006310065       -0.0001058110
  B         0.0006316669        0.0010210561        0.0030070299
  F         0.0001352761        0.0004436571        0.0027904631
  F         0.0025180706        0.0007858411       -0.0011392683
  F         0.0012440786        0.0001000634        0.0020246930
  F         0.0008029442       -0.0003192183        0.0024407402
  N         0.0042099802       -0.0007528328       -0.0011645181
  C         0.0034156046       -0.0001800712       -0.0031581391
  N         0.0018724271       -0.0023250497       -0.0035889366
  C         0.0033256192       -0.0003396077       -0.0010978565
  C         0.0022526742       -0.0006405568       -0.0013608661
  C         0.0022304511        0.0001151817       -0.0028060357
  C         0.0023738845       -0.0016330946       -0.0006886352
  C         0.0030009500       -0.0012893398       -0.0033118620
  H         0.0028484049       -0.0006185291       -0.0041521175
  H         0.0047913020        0.0000362056       -0.0029306251
  H         0.0059642816        0.0008476449       -0.0018217530
  H         0.0028498183        0.0012428443        0.0022821795
  H         0.0026144524       -0.0010753522       -0.0028977637
  H         0.0007800701       -0.0008565355       -0.0044176373
  H         0.0004910744        0.0030830368        0.0006505640
  H         0.0000506536       -0.0012949184       -0.0022463459
  H         0.0016884788        0.0021140917       -0.0002387446
  H         0.0023171506       -0.0006143563       -0.0024068489
  H         0.0025804926        0.0029621459       -0.0009123230
      43
 i =       45, time =       22.500, E =     -1113.1101548896
  N         0.0030351632        0.0001642661        0.0007762392
  C         0.0019947000        0.0003502357        0.0016722998
  N         0.0023077606        0.0000081527        0.0010315250
  C         0.0019996947        0.0004836516        0.0013510365
  C         0.0016731001        0.0008538879        0.0005499356
  C         0.0020014657        0.0008825743       -0.0003904301
  C         0.0030296367        0.0009096772        0.0004596794
  C         0.0028964967        0.0000783500        0.0008470151
  H         0.0003092649        0.0031429749        0.0004466963
  H         0.0009531967        0.0021937281       -0.0035383328
  H        -0.0004425673        0.0018656577        0.0017085825
  H         0.0036975910        0.0015301468        0.0026816282
  H         0.0030904392       -0.0007456432        0.0012095231
  H         0.0033729825       -0.0005499056        0.0010024145
  H        -0.0008503218        0.0016700666        0.0004543668
  H         0.0035150178       -0.0003358975       -0.0031448471
  H         0.0045366373       -0.0000399692       -0.0001254811
  H         0.0026083156        0.0022717536       -0.0012312302
  H         0.0034341576        0.0006750640       -0.0000919396
  B         0.0005337039        0.0009655350        0.0029733620
  F         0.0001226140        0.0004478221        0.0027998649
  F         0.0025300814        0.0007785187       -0.0011339789
  F         0.0012612016        0.0001423066        0.0020317249
  F         0.0008577681       -0.0003335529        0.0024445386
  N         0.0042222867       -0.0007301241       -0.0011979704
  C         0.0033759280       -0.0002341927       -0.0031532805
  N         0.0018435064       -0.0022955729       -0.0035738064
  C         0.0033098950       -0.0004042113       -0.0011178101
  C         0.0023054760       -0.0006300718       -0.0013754144
  C         0.0021577926        0.0001489505       -0.0027097959
  C         0.0024882084       -0.0016414751       -0.0007698004
  C         0.0029832957       -0.0012666423       -0.0033279673
  H         0.0023034693       -0.0005806015       -0.0040851323
  H         0.0058474327       -0.0002464408       -0.0027260544
  H         0.0052134292        0.0011977315       -0.0018278545
  H         0.0031681278        0.0014968076        0.0024391715
  H         0.0026230684       -0.0012000548       -0.0029044771
  H         0.0010079727       -0.0008358176       -0.0041575722
  H         0.0008358381        0.0037687716        0.0004008690
  H         0.0000202504       -0.0014594248       -0.0023994778
  H         0.0012471807        0.0017779758       -0.0005090013
  H         0.0018984107       -0.0010869716       -0.0017513963
  H         0.0027571391        0.0029552459       -0.0004124253
      43
 i =       46, time =       23.000, E =     -1113.1057420514
  N         0.0030502064        0.0002174763        0.0007181543
  C         0.0019749172        0.0003210799        0.0016444363
  N         0.0023246604        0.0000126860        0.0010250929
  C         0.0019887171        0.0005080989        0.0013669705
  C         0.0016362217        0.0008267219        0.0006275800
  C         0.0020528990        0.0008515467       -0.0004056772
  C         0.0030161255        0.0009638298        0.0005123885
  C         0.0029150448        0.0000862588        0.0008251744
  H         0.0002272243        0.0031494839        0.0007055184
  H         0.0007159018        0.0021370523       -0.0036164855
  H        -0.0001339592        0.0019527952        0.0016501267
  H         0.0034816763        0.0015098619        0.0026444236
  H         0.0029702520       -0.0008885476        0.0009823811
  H         0.0033434519       -0.0005846679        0.0010018556
  H        -0.0008530522        0.0015115733        0.0002543081
  H         0.0035241681       -0.0003430712       -0.0032733062
  H         0.0045949551       -0.0000271323       -0.0001848890
  H         0.0024027795        0.0019035190       -0.0012431561
  H         0.0033874776        0.0007238920       -0.0000529443
  B         0.0004342759        0.0009031006        0.0029366055
  F         0.0001126406        0.0004535136        0.0028088823
  F         0.0025419077        0.0007711820       -0.0011285261
  F         0.0012777157        0.0001852719        0.0020395388
  F         0.0009112480       -0.0003462899        0.0024487812
  N         0.0042247254       -0.0007061526       -0.0012361007
  C         0.0033618198       -0.0003079270       -0.0031389391
  N         0.0018230765       -0.0022398753       -0.0035540698
  C         0.0032791864       -0.0004654451       -0.0011439662
  C         0.0023620593       -0.0006251333       -0.0013928485
  C         0.0020744421        0.0001840031       -0.0025977118
  C         0.0026022005       -0.0016250389       -0.0008606362
  C         0.0029514259       -0.0012346868       -0.0033458312
  H         0.0018350375       -0.0004916698       -0.0039771983
  H         0.0066296629       -0.0005036243       -0.0026713518
  H         0.0044765170        0.0014328244       -0.0018215214
  H         0.0035799886        0.0016746885        0.0024472346
  H         0.0026549909       -0.0013218414       -0.0029330192
  H         0.0013256170       -0.0009207811       -0.0038098790
  H         0.0011612000        0.0043715968        0.0001107757
  H         0.0001228014       -0.0016119015       -0.0026594422
  H         0.0007646183        0.0013542440       -0.0007777928
  H         0.0014567612       -0.0016316938       -0.0010009760
  H         0.0030200274        0.0028604230        0.0000409715
      43
 i =       47, time =       23.500, E =     -1113.1008427894
  N         0.0030584427        0.0002690734        0.0006722730
  C         0.0019570043        0.0002839684        0.0015932937
  N         0.0023423630        0.0000185532        0.0010213595
  C         0.0019818194        0.0005387146        0.0013775720
  C         0.0016002211        0.0008048145        0.0007222783
  C         0.0021082989        0.0008176179       -0.0004189291
  C         0.0030140229        0.0010133261        0.0005582936
  C         0.0029331444        0.0000900265        0.0008086089
  H         0.0001284732        0.0030877719        0.0008824001
  H         0.0005325550        0.0021859371       -0.0035435486
  H         0.0001641132        0.0019839555        0.0015999819
  H         0.0032722311        0.0014641467        0.0025864525
  H         0.0028418533       -0.0009621334        0.0007646052
  H         0.0033080146       -0.0006180026        0.0009742738
  H        -0.0008417254        0.0013554717        0.0000192640
  H         0.0034835892       -0.0003075881       -0.0034157745
  H         0.0045217501        0.0000521189       -0.0002363943
  H         0.0021495310        0.0014902850       -0.0011505303
  H         0.0033569227        0.0007773318        0.0000094538
  B         0.0003333760        0.0008340793        0.0028980537
  F         0.0001050380        0.0004604844        0.0028176537
  F         0.0025537159        0.0007638267       -0.0011229160
  F         0.0012934796        0.0002286485        0.0020479564
  F         0.0009630239       -0.0003572998        0.0024536740
  N         0.0042183291       -0.0006815564       -0.0012785939
  C         0.0033760196       -0.0004001074       -0.0031141043
  N         0.0018119030       -0.0021592905       -0.0035307393
  C         0.0032323431       -0.0005196681       -0.0011761846
  C         0.0024198223       -0.0006264986       -0.0014139298
  C         0.0019849812        0.0002219044       -0.0024726883
  C         0.0027089598       -0.0015925188       -0.0009494322
  C         0.0029090516       -0.0011953908       -0.0033632836
  H         0.0014601551       -0.0003411552       -0.0038137385
  H         0.0070969669       -0.0007302862       -0.0027745235
  H         0.0037687651        0.0015147192       -0.0017973445
  H         0.0040540549        0.0017820480        0.0023178540
  H         0.0027138416       -0.0014319728       -0.0029827863
  H         0.0017142082       -0.0010920045       -0.0033993868
  H         0.0014423195        0.0048647684       -0.0002083944
  H         0.0003392682       -0.0017577759       -0.0030125745
  H         0.0002615600        0.0008688294       -0.0010348463
  H         0.0010290206       -0.0021651153       -0.0002809845
  H         0.0033774518        0.0026761719        0.0004309142
      43
 i =       48, time =       24.000, E =     -1113.0953235086
  N         0.0030595382        0.0003187295        0.0006390211
  C         0.0019412072        0.0002405732        0.0015186994
  N         0.0023605574        0.0000256861        0.0010203083
  C         0.0019786958        0.0005759296        0.0013836847
  C         0.0015655423        0.0007888626        0.0008321472
  C         0.0021659073        0.0007815813       -0.0004310402
  C         0.0030212163        0.0010581478        0.0005978660
  C         0.0029495179        0.0000886795        0.0007967461
  H         0.0000174400        0.0029542910        0.0009791430
  H         0.0004032306        0.0023273117       -0.0033185936
  H         0.0004484370        0.0019501904        0.0015646872
  H         0.0030805691        0.0013897905        0.0025107874
  H         0.0027054562       -0.0009541346        0.0005635310
  H         0.0032686136       -0.0006507937        0.0009235655
  H        -0.0008129375        0.0012056585       -0.0002405832
  H         0.0034075195       -0.0002412650       -0.0035659468
  H         0.0043365167        0.0001878689       -0.0002762876
  H         0.0018593039        0.0010452288       -0.0009706617
  H         0.0033427484        0.0008348862        0.0000904034
  B         0.0002337158        0.0007589663        0.0028589684
  F         0.0000994076        0.0004685980        0.0028259766
  F         0.0025653842        0.0007564272       -0.0011171585
  F         0.0013085725        0.0002721849        0.0020567669
  F         0.0010127425       -0.0003664558        0.0024590336
  N         0.0042039446       -0.0006566692       -0.0013253576
  C         0.0034159660       -0.0005082867       -0.0030803338
  N         0.0018102541       -0.0020557762       -0.0035048449
  C         0.0031692075       -0.0005656740       -0.0012139531
  C         0.0024771312       -0.0006339754       -0.0014389524
  C         0.0018963196        0.0002647276       -0.0023397761
  C         0.0028023895       -0.0015527064       -0.0010254869
  C         0.0028607412       -0.0011521736       -0.0033774385
  H         0.0011854263       -0.0001316103       -0.0035888847
  H         0.0072662855       -0.0009214746       -0.0030169056
  H         0.0031011202        0.0014324198       -0.0017484810
  H         0.0045577444        0.0018218546        0.0020626089
  H         0.0027993820       -0.0015249205       -0.0030526533
  H         0.0021438709       -0.0013127209       -0.0029668588
  H         0.0016515062        0.0052199080       -0.0005419237
  H         0.0006290637       -0.0019090611       -0.0034202281
  H        -0.0002476879        0.0003464963       -0.0012742595
  H         0.0006564627       -0.0026104597        0.0002896782
  H         0.0038328732        0.0024038486        0.0007472040
      43
 i =       49, time =       24.500, E =     -1113.0898641165
  N         0.0030533296        0.0003661076        0.0006185771
  C         0.0019283367        0.0001934236        0.0014223300
  N         0.0023795368        0.0000341867        0.0010218566
  C         0.0019784830        0.0006193079        0.0013861691
  C         0.0015326500        0.0007789853        0.0009541863
  C         0.0022235610        0.0007445347       -0.0004431543
  C         0.0030346404        0.0010982767        0.0006327769
  C         0.0029628712        0.0000815399        0.0007888171
  H        -0.0001005078        0.0027532428        0.0010054132
  H         0.0003218203        0.0025361465       -0.0029540694
  H         0.0007182716        0.0018486338        0.0015434357
  H         0.0029183048        0.0012835551        0.0024147770
  H         0.0025664495       -0.0008565375        0.0003838950
  H         0.0032287211       -0.0006832497        0.0008550289
  H        -0.0007647685        0.0010684241       -0.0005136008
  H         0.0033153105       -0.0001603445       -0.0037126973
  H         0.0040605186        0.0003692133       -0.0003016550
  H         0.0015546456        0.0005838240       -0.0007339534
  H         0.0033439486        0.0008969015        0.0001834415
  B         0.0001372837        0.0006792274        0.0028179483
  F         0.0000953275        0.0004776802        0.0028340028
  F         0.0025769083        0.0007489699       -0.0011112332
  F         0.0013231238        0.0003156549        0.0020660872
  F         0.0010599780       -0.0003736895        0.0024648134
  N         0.0041825330       -0.0006315016       -0.0013763681
  C         0.0034760972       -0.0006287543       -0.0030400093
  N         0.0018189715       -0.0019321857       -0.0034772588
  C         0.0030904065       -0.0006041603       -0.0012565089
  C         0.0025331151       -0.0006466172       -0.0014677247
  C         0.0018170368        0.0003147631       -0.0022059699
  C         0.0028786254       -0.0015127440       -0.0010826636
  C         0.0028109207       -0.0011092376       -0.0033850869
  H         0.0010073155        0.0001264555       -0.0033038144
  H         0.0071846536       -0.0010753046       -0.0033641114
  H         0.0024800239        0.0011949315       -0.0016751602
  H         0.0050623346        0.0017980766        0.0016954021
  H         0.0029147152       -0.0015977435       -0.0031432527
  H         0.0025815653       -0.0015367278       -0.0025615698
  H         0.0017532281        0.0054023663       -0.0008703908
  H         0.0009383711       -0.0020750891       -0.0038250768
  H        -0.0007507963       -0.0001911933       -0.0014922676
  H         0.0003742265       -0.0029134995        0.0006360163
  H         0.0043741244        0.0020586039        0.0009919957
      43
 i =       50, time =       25.000, E =     -1113.0852860667
  N         0.0030397122        0.0004110104        0.0006106806
  C         0.0019194619        0.0001452992        0.0013072731
  N         0.0023991100        0.0000440419        0.0010259143
  C         0.0019800713        0.0006677172        0.0013857257
  C         0.0015020850        0.0007748829        0.0010846194
  C         0.0022790538        0.0007076741       -0.0004566233
  C         0.0030504609        0.0011335827        0.0006654078
  C         0.0029720493        0.0000684186        0.0007840233
  H        -0.0002194425        0.0024913939        0.0009740439
  H         0.0002789193        0.0027815667       -0.0024730577
  H         0.0009762043        0.0016840513        0.0015315284
  H         0.0027934361        0.0011462487        0.0022985594
  H         0.0024240469       -0.0006684612        0.0002274414
  H         0.0031918775       -0.0007159851        0.0007734586
  H        -0.0006969528        0.0009486799       -0.0007874853
  H         0.0032264618       -0.0000816175       -0.0038427577
  H         0.0037182713        0.0005835575       -0.0003103106
  H         0.0012601741        0.0001205956       -0.0004781096
  H         0.0033605493        0.0009630834        0.0002809449
  B         0.0000463002        0.0005962009        0.0027763581
  F         0.0000923917        0.0004875172        0.0028420885
  F         0.0025883086        0.0007414915       -0.0011051463
  F         0.0013370449        0.0003587991        0.0020759631
  F         0.0011040848       -0.0003788048        0.0024709965
  N         0.0041548641       -0.0006057827       -0.0014315652
  C         0.0035497441       -0.0007567932       -0.0029952329
  N         0.0018392692       -0.0017926435       -0.0034486243
  C         0.0029971770       -0.0006368943       -0.0013029916
  C         0.0025874272       -0.0006630752       -0.0014996625
  C         0.0017561110        0.0003738244       -0.0020787755
  C         0.0029369183       -0.0014776056       -0.0011205557
  C         0.0027636570       -0.0010703789       -0.0033833220
  H         0.0009151328        0.0004177789       -0.0029642825
  H         0.0069065566       -0.0011952236       -0.0037796037
  H         0.0019087359        0.0008250389       -0.0015834297
  H         0.0055459885        0.0017197629        0.0012358824
  H         0.0030573421       -0.0016487149       -0.0032475902
  H         0.0030028670       -0.0017180275       -0.0022270817
  H         0.0017037292        0.0053775892       -0.0011694362
  H         0.0012127746       -0.0022540770       -0.0041644821
  H        -0.0012371406       -0.0007247271       -0.0016840797
  H         0.0002011210       -0.0030597284        0.0007372529
  H         0.0049676441        0.0016658327        0.0011793197
      43
 i =       51, time =       25.500, E =     -1113.0824121871
  N         0.0030188052        0.0004530911        0.0006146697
  C         0.0019155410        0.0000987059        0.0011775624
  N         0.0024189457        0.0000553610        0.0010323511
  C         0.0019822251        0.0007195139        0.0013828051
  C         0.0014745020        0.0007759461        0.0012190563
  C         0.0023304578        0.0006720764       -0.0004728368
  C         0.0030646789        0.0011637890        0.0006982721
  C         0.0029762307        0.0000498057        0.0007816495
  H        -0.0003342547        0.0021845539        0.0009006415
  H         0.0002639259        0.0030410561       -0.0018992012
  H         0.0012271902        0.0014691980        0.0015268052
  H         0.0027131272        0.0009816580        0.0021686192
  H         0.0022794217       -0.0003983439        0.0000933530
  H         0.0031633708       -0.0007494588        0.0006857595
  H        -0.0006101188        0.0008488280       -0.0010502394
  H         0.0031593410       -0.0000205388       -0.0039413405
  H         0.0033339947        0.0008183397       -0.0003014058
  H         0.0010046426       -0.0003283849       -0.0002425125
  H         0.0033892038        0.0010338429        0.0003746088
  B        -0.0000371750        0.0005094930        0.0027328007
  F         0.0000901368        0.0004979523        0.0028501748
  F         0.0025994790        0.0007340128       -0.0010989986
  F         0.0013500382        0.0004013769        0.0020862481
  F         0.0011442217       -0.0003816000        0.0024774755
  N         0.0041218952       -0.0005790726       -0.0014906185
  C         0.0036302548       -0.0008870183       -0.0029474721
  N         0.0018716763       -0.0016416396       -0.0034190587
  C         0.0028914790       -0.0006660387       -0.0013525592
  C         0.0026400394       -0.0006818258       -0.0015339700
  C         0.0017210772        0.0004421242       -0.0019646848
  C         0.0029798854       -0.0014505890       -0.0011431290
  C         0.0027223083       -0.0010381701       -0.0033701467
  H         0.0008961043        0.0007252065       -0.0025816064
  H         0.0064821451       -0.0012868752       -0.0042370286
  H         0.0013931373        0.0003507748       -0.0014774883
  H         0.0059905515        0.0015963938        0.0007027175
  H         0.0032249408       -0.0016783457       -0.0033611277
  H         0.0033847383       -0.0018227707       -0.0019990666
  H         0.0014640123        0.0051248815       -0.0014140859
  H         0.0014078077       -0.0024394510       -0.0043883149
  H        -0.0016970871       -0.0012333838       -0.0018435104
  H         0.0001389739       -0.0030629042        0.0006152884
  H         0.0055617361        0.0012523376        0.0013311334
      43
 i =       52, time =       26.000, E =     -1113.0823279181
  N         0.0029906797        0.0004920150        0.0006294671
  C         0.0019174981        0.0000558155        0.0010378320
  N         0.0024393209        0.0000684505        0.0010409384
  C         0.0019836248        0.0007728004        0.0013776475
  C         0.0014506241        0.0007813488        0.0013527300
  C         0.0023763993        0.0006385176       -0.0004930339
  C         0.0030734717        0.0011885382        0.0007332572
  C         0.0029749337        0.0000269794        0.0007811353
  H        -0.0004408594        0.0018456104        0.0008026188
  H         0.0002663044        0.0032955303       -0.0012607675
  H         0.0014747871        0.0012197550        0.0015285214
  H         0.0026800264        0.0007947330        0.0020257864
  H         0.0021355790       -0.0000658224       -0.0000210681
  H         0.0031457899       -0.0007838935        0.0005999375
  H        -0.0005058266        0.0007704407       -0.0012899169
  H         0.0031252263        0.0000123191       -0.0039952614
  H         0.0029316289        0.0010616563       -0.0002746450
  H         0.0008173261       -0.0007468236       -0.0000604447
  H         0.0034272276        0.0011089366        0.0004576285
  B        -0.0001111584        0.0004188251        0.0026888357
  F         0.0000881734        0.0005088350        0.0028584803
  F         0.0026105450        0.0007264773       -0.0010928720
  F         0.0013618018        0.0004431881        0.0020969145
  F         0.0011794751       -0.0003819048        0.0024842831
  N         0.0040845470       -0.0005508041       -0.0015532492
  C         0.0037116430       -0.0010139250       -0.0028976391
  N         0.0019160638       -0.0014834520       -0.0033882590
  C         0.0027757309       -0.0006938842       -0.0014044453
  C         0.0026911199       -0.0007013254       -0.0015697959
  C         0.0017159987        0.0005171132       -0.0018676898
  C         0.0030121395       -0.0014340019       -0.0011563236
  C         0.0026892173       -0.0010134644       -0.0033447413
  H         0.0009378932        0.0010316204       -0.0021664025
  H         0.0059540294       -0.0013544640       -0.0047175856
  H         0.0009317493       -0.0001993366       -0.0013581254
  H         0.0063795623        0.0014343396        0.0001123199
  H         0.0034127731       -0.0016909757       -0.0034759679
  H         0.0037141704       -0.0018379859       -0.0018936795
  H         0.0010178190        0.0046500762       -0.0015854769
  H         0.0014994702       -0.0026260247       -0.0044675318
  H        -0.0021179630       -0.0016929289       -0.0019654900
  H         0.0001787322       -0.0029470414        0.0003139322
  H         0.0060899897        0.0008467956        0.0014707081
      43
 i =       53, time =       26.500, E =     -1113.0860824827
  N         0.0029554882        0.0005274872        0.0006534653
  C         0.0019262226        0.0000184744        0.0008930300
  N         0.0024600964        0.0000834143        0.0010512956
  C         0.0019829472        0.0008256040        0.0013705022
  C         0.0014311712        0.0007900758        0.0014807309
  C         0.0024161572        0.0006074423       -0.0005181253
  C         0.0030737472        0.0012075141        0.0007711343
  C         0.0029681687        0.0000019449        0.0007820810
  H        -0.0005359300        0.0014870666        0.0006983757
  H         0.0002762874        0.0035263923       -0.0005849017
  H         0.0017201163        0.0009514943        0.0015339484
  H         0.0026917175        0.0005914884        0.0018710947
  H         0.0019886702        0.0002989429       -0.0001210145
  H         0.0031433337       -0.0008198789        0.0005230248
  H        -0.0003866388        0.0007150742       -0.0014937278
  H         0.0031305486        0.0000115114       -0.0039944140
  H         0.0025339809        0.0013003022       -0.0002300363
  H         0.0007202889       -0.0011198834        0.0000466825
  H         0.0034714346        0.0011852606        0.0005241065
  B        -0.0001729358        0.0003254906        0.0026439404
  F         0.0000861383        0.0005199932        0.0028669922
  F         0.0026215310        0.0007187862       -0.0010867596
  F         0.0013722910        0.0004840093        0.0021079451
  F         0.0012089656       -0.0003793918        0.0024913458
  N         0.0040436123       -0.0005202993       -0.0016194125
  C         0.0037886262       -0.0011323393       -0.0028463145
  N         0.0019724211       -0.0013221833       -0.0033556659
  C         0.0026528335       -0.0007226316       -0.0014580372
  C         0.0027409864       -0.0007201008       -0.0016062313
  C         0.0017397842        0.0005927845       -0.0017881415
  C         0.0030385528       -0.0014295969       -0.0011658586
  C         0.0026661779       -0.0009956227       -0.0033072321
  H         0.0010280510        0.0013220774       -0.0017312082
  H         0.0053568617       -0.0014013032       -0.0052060430
  H         0.0005227893       -0.0007977026       -0.0012263925
  H         0.0067007636        0.0012387977       -0.0005197992
  H         0.0036127344       -0.0016958865       -0.0035864306
  H         0.0039863640       -0.0017659470       -0.0019078751
  H         0.0003874015        0.0039929547       -0.0016857683
  H         0.0014857411       -0.0027995807       -0.0043940098
  H        -0.0024872526       -0.0020788828       -0.0020480583
  H         0.0003054148       -0.0027431331       -0.0001197984
  H         0.0064922820        0.0004743748        0.0016152682
