          39
 Energy =    -1029.55727608 a.u.  Frame:     1  Step:     1 Geom:     1
O           8.67235835     -3.80861151     -6.54694660
C           7.96625123     -3.40036933     -5.65160470
O           8.39470407     -3.38463327     -4.38037036
C           6.56718149     -2.86381871     -5.88323106
C           6.49508853     -1.33057018     -5.91437526
H           5.44932336     -1.07363137     -6.10645571
N           7.28418291     -0.67013948     -6.94604681
C           6.80289842     -0.72149701     -4.54092296
O           6.75455205     -1.39084561     -3.50174389
N           7.07700930      0.58790135     -4.57696072
C           7.50294850      1.34274280     -3.42989169
H           7.35086923      0.71750466     -2.55534885
C           6.68098431      2.61136612     -3.31043253
O           6.17963181      3.19573064     -4.24305361
O           6.64325791      3.03354425     -2.03441500
C           5.96764424      4.28591212     -1.81347194
C           8.99874341      1.72364344     -3.53175574
C           9.86888137      0.52222165     -3.73597659
C          10.29150987      0.16016891     -5.01209584
C          11.03677920     -0.99247582     -5.21424028
C          11.37569838     -1.79663082     -4.13720388
C          10.97065233     -1.43928919     -2.85950117
C          10.22077868     -0.29069728     -2.66228388
H           7.75667490     -2.86418083     -3.84036569
H           5.89107119     -3.23290522     -5.11342608
H           6.23077467     -3.24129314     -6.84515008
H           8.23777133     -1.01310888     -6.91939199
H           6.92266693     -0.90546779     -7.86063302
H           7.15030033      0.99963058     -5.49758522
H           6.04258023      4.47302409     -0.74873910
H           4.92628921      4.21381383     -2.11559113
H           6.44734479      5.08234703     -2.37663716
H           9.27061823      2.25317540     -2.61945091
H           9.11836433      2.42331538     -4.35967514
H          10.03059679      0.78756993     -5.85591283
H          11.34536509     -1.26960919     -6.21337190
H          11.93678295     -2.70691894     -4.29599414
H          11.22923743     -2.06432257     -2.01529055
H           9.89572462     -0.02598907     -1.66308000
          39
 Energy =    -1029.55575451 a.u.  Frame:     2  Step:     2 Geom:     2
O           8.60081969     -3.78189431     -6.51308666
C           7.85906187     -3.30580631     -5.68282230
O           8.15152421     -3.36201159     -4.37433734
C           6.56515866     -2.60066509     -6.04030929
C           6.67758736     -1.06955458     -6.03237407
H           5.69440490     -0.68535171     -6.31960250
N           7.64112529     -0.49015023     -6.96066010
C           6.91543789     -0.52746733     -4.61778270
O           6.66758706     -1.19916690     -3.60971487
N           7.36380436      0.73462164     -4.58903274
C           7.79931342      1.39112249     -3.38427833
H           7.54337065      0.73595995     -2.55662994
C           7.11507555      2.72010902     -3.12546401
O           7.06794979      3.23765867     -2.03447772
O           6.63981777      3.28026317     -4.25426255
C           6.03407975      4.57612731     -4.09327509
C           9.32882888      1.61451562     -3.39358658
C          10.07115079      0.33004512     -3.59895446
C          10.55441769     -0.02253348     -4.85591858
C          11.16953914     -1.24926473     -5.06350197
C          11.31565933     -2.13885085     -4.01060832
C          10.85178716     -1.79175095     -2.75020350
C          10.23239141     -0.56892412     -2.54809210
H           7.52351936     -2.78200410     -3.88646204
H           5.77273073     -2.89851371     -5.35540075
H           6.28980678     -2.91857405     -7.04234239
H           8.54248358     -0.93839488     -6.84063225
H           7.35601233     -0.67440640     -7.91330712
H           7.61258386      1.11965749     -5.49051990
H           5.72178243      4.87702598     -5.08652714
H           6.75132062      5.28405645     -3.68617088
H           5.17824552      4.51457003     -3.42645368
H           9.59821410      2.07992365     -2.44691177
H           9.57449205      2.32530323     -4.18409649
H          10.44505238      0.67016908     -5.68200129
H          11.52825905     -1.51513815     -6.04892302
H          11.77304975     -3.10427791     -4.17583047
H          10.95978759     -2.48272257     -1.92503346
H           9.86022922     -0.31136092     -1.56368760
          39
 Energy =    -1029.55770470 a.u.  Frame:     3  Step:     3 Geom:     3
O           8.69194744     -0.55758707     -5.49341302
C           8.70755009     -1.23441369     -6.49809620
O           9.02753373     -0.71962782     -7.68598009
C           8.37230059     -2.72139161     -6.46111505
C           7.24999263     -3.21088073     -7.40076335
H           6.50435062     -2.41961523     -7.50763210
N           6.55205132     -4.39685957     -6.90756366
C           7.79524910     -3.47331254     -8.80473740
O           8.63961594     -2.72831251     -9.32258454
N           7.29985904     -4.55390708     -9.41476339
C           7.86998251     -5.09856212    -10.61699388
H           8.47788248     -4.32184493    -11.07091884
C           6.77214575     -5.52217829    -11.57035407
O           5.66531762     -5.87009833    -11.22972870
O           7.22074567     -5.52500910    -12.83679368
C           6.28988742     -6.00542632    -13.82585320
C           8.76289098     -6.32628689    -10.30156635
C           9.70273405     -6.04802668     -9.16785257
C           9.44320363     -6.55561165     -7.89736530
C          10.26005186     -6.23715158     -6.82135394
C          11.35008272     -5.39812721     -7.00375879
C          11.62212887     -4.89193331     -8.26744582
C          10.80625184     -5.21732414     -9.33945761
H           8.96397195     -1.43302330     -8.38261767
H           8.06892140     -2.92860069     -5.43913354
H           9.27920754     -3.29699858     -6.65709996
H           7.22109239     -5.02970908     -6.48496666
H           5.89361162     -4.13892208     -6.18575691
H           6.61625067     -5.08265068     -8.88638713
H           6.81817335     -5.95583176    -14.77050900
H           5.40465497     -5.37576902    -13.85021804
H           5.99412161     -7.02778484    -13.60529324
H           9.30141335     -6.59239738    -11.21024255
H           8.11911115     -7.16867530    -10.04771765
H           8.59211153     -7.21041951     -7.75245069
H          10.04818509     -6.64641468     -5.84223265
H          11.98526777     -5.14104659     -6.16674646
H          12.46912553     -4.23626505     -8.41680879
H          11.01690621     -4.80184904    -10.31658754
          39
 Energy =    -1029.55773993 a.u.  Frame:     4  Step:     4 Geom:     4
O           9.68985359     -0.47793539     -4.76027640
C           8.53567456     -0.35055312     -5.10553011
O           7.73702381      0.56754726     -4.56001760
C           7.92919876     -1.22872093     -6.19454238
C           6.63492721     -1.99068264     -5.83725643
H           6.65460345     -2.24358992     -4.77478240
N           6.46698066     -3.24101341     -6.57569804
C           5.41070706     -1.09611046     -6.03070372
O           5.42273726      0.09745850     -5.69605550
N           4.34863698     -1.69286374     -6.57737041
C           3.18845231     -0.96806409     -7.02001313
H           3.19160114     -0.00613325     -6.51645537
C           1.93443294     -1.73955673     -6.66675875
O           1.88102607     -2.94240793     -6.55172592
O           0.88032705     -0.91309106     -6.56723684
C          -0.38898124     -1.55014255     -6.32413679
C           3.22157603     -0.73794235     -8.55323267
C           4.54021777     -0.18702041     -9.00220356
C           5.49877150     -1.02367601     -9.56733924
C           6.75286708     -0.53973943     -9.91281007
C           7.06626739      0.79369018     -9.69128910
C           6.11602725      1.63814866     -9.13340058
C           4.86398912      1.15065467     -8.79494654
H           6.82896984      0.50499359     -4.97312446
H           8.69367774     -1.95856464     -6.44374421
H           7.75373482     -0.62013986     -7.08388115
H           6.80790084     -3.12700631     -7.52250414
H           7.01976974     -3.97309983     -6.15270338
H           4.45777608     -2.67588257     -6.79681224
H          -1.11449331     -0.74633245     -6.28423863
H          -0.36679613     -2.09129107     -5.38219019
H          -0.62741770     -2.24217834     -7.12752511
H           2.40373155     -0.06512378     -8.80804824
H           3.02773236     -1.68899605     -9.05009115
H           5.25593271     -2.06503764     -9.74277909
H           7.48434891     -1.20240300    -10.35663017
H           8.04465251      1.17361895     -9.95330562
H           6.35337979      2.67836403     -8.95659334
H           4.13603851      1.81286815     -8.34358131
          39
 Energy =    -1029.55587431 a.u.  Frame:     5  Step:     5 Geom:     5
O           7.41973796     -0.60048849     -8.11496862
C           7.91693910     -1.02961441     -7.09782497
O           8.96577842     -0.41926772     -6.52517964
C           7.40087091     -2.26506621     -6.38559778
C           6.52617897     -1.95650369     -5.16223129
H           6.21022978     -2.92286044     -4.75819547
N           5.31089903     -1.19111393     -5.41490317
C           7.33335770     -1.29984520     -4.03636367
O           8.56787313     -1.35724498     -3.99608659
N           6.57744645     -0.70840526     -3.10143275
C           7.12098640      0.12065743     -2.05729851
H           8.20200168      0.02768864     -2.11133141
C           6.71065013     -0.29662561     -0.65784228
O           7.31963450      0.02950056      0.33375449
O           5.56226554     -0.99971340     -0.64876142
C           5.07737477     -1.37269759      0.65436098
C           6.73145778      1.60213406     -2.26612189
C           7.11757053      2.08488065     -3.63035759
C           6.16603995      2.19919240     -4.63983320
C           6.53392240      2.56682264     -5.92681579
C           7.86293095      2.83080837     -6.21917814
C           8.81740388      2.73557111     -5.21685257
C           8.44740437      2.36339868     -3.93464678
H           9.11522495     -0.81583700     -5.63646575
H           8.23291211     -2.89497621     -6.07362986
H           6.80104769     -2.82119307     -7.10110161
H           5.54086846     -0.33652659     -5.90996341
H           4.69362846     -1.71502089     -6.02129388
H           5.59184777     -0.65702581     -3.32235952
H           4.15225286     -1.90913519      0.47834347
H           4.89906951     -0.48909870      1.26162474
H           5.79810808     -2.01070304      1.15896909
H           7.21986599      2.18257171     -1.48482039
H           5.65540486      1.70689557     -2.12063106
H           5.12580958      1.99345361     -4.41646254
H           5.78398402      2.64182714     -6.70318090
H           8.15584536      3.09169450     -7.22651529
H           9.85688961      2.93342884     -5.44064675
H           9.20194336      2.27626357     -3.16212227
          39
 Energy =    -1029.55964621 a.u.  Frame:     6  Step:     6 Geom:     6
O           9.48128062     -2.10360047     -7.83327511
C           9.01713298     -2.28434234     -6.73059870
O           9.80476074     -2.27957185     -5.63774376
C           7.54082176     -2.49363116     -6.47193636
C           6.81604592     -1.20831016     -6.03210737
H           5.77537200     -1.49133175     -5.84991880
N           6.79464778     -0.11616054     -6.99064122
C           7.33903602     -0.70668182     -4.68063500
O           7.91962693     -1.45336354     -3.87853058
N           7.09282370      0.58292477     -4.44727213
C           7.64252731      1.31120875     -3.33366860
H           7.49894576      0.73375838     -2.42119510
C           6.87337155      2.60976589     -3.20369666
O           6.09557009      3.04079912     -4.02332128
O           7.18876720      3.23322224     -2.05548600
C           6.54575806      4.50329259     -1.84323640
C           9.16773257      1.55546376     -3.49481925
C           9.53249432      2.06597836     -4.85490226
C           9.31161411      3.39345182     -5.21453570
C           9.57830931      3.83323079     -6.50235402
C          10.07113283      2.95007143     -7.45341260
C          10.31011083      1.62843519     -7.10412695
C          10.04373096      1.19377996     -5.81345061
H           9.22736492     -2.25367314     -4.83971627
H           7.39250098     -3.26057602     -5.71310182
H           7.09108607     -2.83700227     -7.39940671
H           7.73434864      0.11195837     -7.29450734
H           6.27239487     -0.37682967     -7.81536345
H           6.68625112      1.10989153     -5.21181962
H           6.91807459      4.86189999     -0.89096717
H           5.46628525      4.38247378     -1.81081807
H           6.80126512      5.19765039     -2.63960995
H           9.65785753      0.60256011     -3.31266218
H           9.48293897      2.24055202     -2.71004062
H           8.92890579      4.09275919     -4.48146482
H           9.40049153      4.86790769     -6.76420179
H          10.27741605      3.29373030     -8.45848367
H          10.70163285      0.92877636     -7.83023378
H          10.24646637      0.16517593     -5.54840027
          39
 Energy =    -1029.55843601 a.u.  Frame:     7  Step:     7 Geom:     7
O           9.98145088     -1.03445991     -6.45243961
C           8.82279064     -0.79593117     -6.71068448
O           8.30544805      0.42514334     -6.55811042
C           7.87843791     -1.87533506     -7.22943500
C           6.61162169     -2.13392137     -6.38742404
H           6.85324663     -1.95842103     -5.33593275
N           6.09252527     -3.49379085     -6.48045282
C           5.50325323     -1.13646221     -6.73356947
O           5.74978773      0.03745579     -7.05672026
N           4.26616559     -1.62190604     -6.66077527
C           3.10156344     -0.90288706     -7.10644038
H           3.08554301      0.08553341     -6.64758248
C           1.88055651     -1.66630688     -6.63602629
O           1.89912792     -2.78231742     -6.16989706
O           0.76759529     -0.93918667     -6.82419214
C          -0.46459892     -1.57687380     -6.43883648
C           3.09648845     -0.69818337     -8.64637503
C           3.45201954     -1.94679063     -9.39146447
C           2.52802295     -2.97258548     -9.57216172
C           2.89384109     -4.15820809    -10.19120562
C           4.19364923     -4.33658816    -10.64428893
C           5.12143885     -3.31699890    -10.48293774
C           4.75038031     -2.13343592     -9.86118096
H           7.33647974      0.40408639     -6.79623278
H           8.45929622     -2.79206230     -7.25869663
H           7.59041388     -1.63503551     -8.25452815
H           6.08067873     -3.80069767     -7.44612947
H           6.68463276     -4.13266634     -5.96895007
H           4.17738126     -2.60755219     -6.43809816
H          -1.24402686     -0.85559507     -6.65350815
H          -0.45046112     -1.82180439     -5.38033375
H          -0.61791280     -2.48740753     -7.01244949
H           3.82225855      0.08075656     -8.86123524
H           2.11632238     -0.32338238     -8.93427810
H           1.51081075     -2.84442215     -9.22425126
H           2.16225436     -4.94428131    -10.32253520
H           4.47824316     -5.26057653    -11.12968771
H           6.13245812     -3.43943919    -10.84924910
H           5.47321461     -1.33626087     -9.74252133
