29
cis1 SCF Done: -994.482908399 A.U.
  C     -2.356499     0.343009    -0.940716
  H     -2.292261     0.913211    -1.860612
  C     -3.367584    -0.596536    -0.758594
  H     -4.100685    -0.753745    -1.541693
  C     -3.430229    -1.340622     0.420098
  H     -4.214906    -2.075795     0.557674
  C     -2.481793    -1.134196     1.420673
  H     -2.527384    -1.704633     2.341369
  C     -1.473372    -0.188804     1.247914
  H     -0.734109    -0.020984     2.021299
  C     -1.405896     0.541617     0.061668
  C     -0.811395     2.928144    -0.202667
  H     -0.593392     3.448494     0.734072
  H     -1.883989     2.946540    -0.383466
  H     -0.287554     3.441720    -1.009713
  C      0.945278     1.230979    -0.025140
  C      1.327806    -0.210869    -0.111945
  C      0.916088    -0.985232    -1.203920
  H      0.293582    -0.542602    -1.971908
  C      1.313730    -2.314724    -1.312702
  H      1.001276    -2.899866    -2.170460
  C      2.107793    -2.891886    -0.322358
  H      2.409258    -3.930355    -0.402623
  C      2.519231    -2.125119     0.768271
  H      3.140237    -2.566147     1.540036
  C      2.144015    -0.788618     0.866449
  H      2.479779    -0.184650     1.700698
  N     -0.372560     1.528494    -0.123112
  S      2.139689     2.401656     0.116558

29
trans1 SCF Done: -994.478490358 A.U.
  C      2.435087    -0.756962    -0.987017
  H      1.806232    -1.165836    -1.769400
  C      3.815063    -0.662697    -1.152820
  H      4.271206    -1.011618    -2.072330
  C      4.605582    -0.117792    -0.141138
  H      5.679015    -0.042361    -0.273281
  C      4.014656     0.333159     1.039153
  H      4.625892     0.763157     1.824523
  C      2.635223     0.240375     1.210109
  H      2.161045     0.598787     2.116554
  C      1.853193    -0.301186     0.193016
  C      0.031774    -1.635991     1.152175
  H     -0.979748    -1.525286     1.533720
  H      0.717963    -1.750421     1.992612
  H      0.088575    -2.535289     0.532249
  C     -0.429734     0.476097    -0.101335
  C     -1.885344     0.143731    -0.036551
  C     -2.382343    -0.957568    -0.744732
  H     -1.700657    -1.583672    -1.309838
  C     -3.746569    -1.237142    -0.741313
  H     -4.124037    -2.080834    -1.308375
  C     -4.623512    -0.434340    -0.012097
  H     -5.684940    -0.655470    -0.004568
  C     -4.130771     0.658423     0.701862
  H     -4.807955     1.287921     1.268294
  C     -2.770600     0.955197     0.680416
  H     -2.388037     1.818681     1.211258
  N      0.429970    -0.446226     0.382797
  S      0.049713     1.924125    -0.798710

29
TS1 SCF Done: -994.460160561 A.U.
  C     -1.553045    -0.793785    -0.898574
  H     -0.595496    -0.870212    -1.398480
  C     -2.645602    -1.479617    -1.413736
  H     -2.516909    -2.075742    -2.310886
  C     -3.894329    -1.410839    -0.793165
  H     -4.743086    -1.948727    -1.198869
  C     -4.028690    -0.631954     0.353059
  H     -4.991460    -0.553979     0.847052
  C     -2.944162     0.069029     0.878380
  H     -3.092187     0.678436     1.759280
  C     -1.681411    -0.008014     0.264259
  C     -0.713694     1.513783     1.968441
  H      0.275320     1.842765     2.288566
  H     -1.164928     0.959229     2.793988
  H     -1.321681     2.400189     1.746904
  C      0.522110     1.001081    -0.064774
  C      1.701572     0.123123     0.018476
  C      1.673177    -1.007466     0.857879
  H      0.780212    -1.211201     1.433317
  C      2.771992    -1.855676     0.942706
  H      2.732784    -2.723571     1.591024
  C      3.918171    -1.591500     0.194965
  H      4.775114    -2.252706     0.261000
  C      3.961460    -0.472250    -0.642365
  H      4.851901    -0.264486    -1.224677
  C      2.867899     0.374876    -0.732326
  H      2.901026     1.240168    -1.381794
  N     -0.563089     0.637613     0.808369
  S      0.394896     2.333238    -1.029023

26
cis2 SCF Done: -880.109637152 A.U.
  S     -3.073260    -0.632074    -0.188389
  N     -0.429621    -0.973153    -0.035760
  C      1.342346     0.319300    -1.139300
  H      0.630739     0.602655    -1.905431
  C      0.929930    -0.496883    -0.087155
  C      2.661701     0.764673    -1.191993
  H      2.979319     1.403684    -2.008167
  C      3.156135    -0.448931     0.834936
  H      3.858272    -0.748099     1.604866
  C      1.836959    -0.889904     0.896825
  H      1.502551    -1.524233     1.709852
  C     -1.487886    -0.138629     0.062216
  C      3.570386     0.382956    -0.206244
  H      4.596871     0.728604    -0.249773
  C     -0.680853     1.536144     1.661313
  H     -0.537331     2.555512     2.003564
  H     -0.382388     0.742729     2.336701
  C     -1.220100     1.280831     0.467224
  C     -1.660738     2.356675    -0.487998
  H     -1.176717     2.234217    -1.462988
  H     -1.410721     3.345725    -0.099409
  H     -2.738963     2.304662    -0.656984
  C     -0.631094    -2.404941    -0.295927
  H      0.333739    -2.904910    -0.242801
  H     -1.063071    -2.553257    -1.289554
  H     -1.313521    -2.829779     0.441263

26
trans2 SCF Done: -880.106161763 A.U.
  C      1.720513     0.353378     1.179609
  H      1.136371     0.531299     2.075137
  C      3.091044     0.114932     1.254458
  H      3.585029     0.115503     2.219466
  C      3.823093    -0.129754     0.092658
  H      4.888989    -0.318542     0.153396
  C      3.183521    -0.135242    -1.146860
  H      3.749218    -0.330565    -2.050821
  C      1.813197     0.103098    -1.227208
  H      1.299485     0.089436    -2.181522
  C      1.090023     0.341676    -0.061813
  C     -0.633249     2.065195    -0.300395
  H     -1.696549     2.205258    -0.474092
  H     -0.080643     2.464858    -1.153786
  H     -0.330137     2.611756     0.597069
  C     -1.241718    -0.341689    -0.061014
  N     -0.320033     0.637958    -0.147550
  S     -0.873730    -1.966323     0.123562
  C     -2.682590     0.078112    -0.073707
  C     -3.389552     0.071460    -1.203526
  H     -4.439947     0.343516    -1.207366
  H     -2.949163    -0.225873    -2.148943
  C     -3.241991     0.456078     1.273113
  H     -4.289075     0.755167     1.193434
  H     -2.676604     1.281507     1.720180
  H     -3.170814    -0.391321     1.961823

26
TS2 SCF Done: -880.089276538 A.U.
  C     -1.176885    -1.104412    -0.252889
  H     -0.281630    -1.693816    -0.404491
  C     -2.417781    -1.675713    -0.504611
  H     -2.463099    -2.701971    -0.853350
  C     -3.594821    -0.949673    -0.314091
  H     -4.560245    -1.400727    -0.511041
  C     -3.502222     0.367526     0.127267
  H     -4.402003     0.955849     0.273222
  C     -2.264314     0.958220     0.376635
  H     -2.233486     1.989141     0.701277
  C     -1.076180     0.226558     0.199334
  C      0.277950     2.194111     0.865690
  H      1.313418     2.410909     1.128905
  H     -0.338484     2.391785     1.745291
  H     -0.023582     2.863900     0.050381
  C      1.340776     0.259226    -0.162798
  N      0.175416     0.783456     0.496376
  S      1.703344     0.706191    -1.707918
  C      2.178045    -0.650450     0.635514
  C      1.810836    -0.940299     1.899230
  H      2.406671    -1.608490     2.511482
  H      0.915040    -0.519617     2.336922
  C      3.419345    -1.237252     0.017619
  H      4.113232    -0.451530    -0.292343
  H      3.928100    -1.894566     0.725043
  H      3.176152    -1.811163    -0.880638

26
cis3 SCF Done: -880.100573394 A.U.
  C     -1.730272    -0.137872    -1.212288
  H     -1.199793    -0.314229    -2.141029
  C     -3.021339     0.387450    -1.211658
  H     -3.507140     0.620760    -2.152404
  C     -3.685242     0.612566    -0.005731
  H     -4.689301     1.021461    -0.007540
  C     -3.057105     0.310182     1.202543
  H     -3.570504     0.483882     2.141531
  C     -1.766015    -0.214908     1.207800
  H     -1.262622    -0.449818     2.138668
  C     -1.105741    -0.432163    -0.000913
  C      0.271361    -2.476275    -0.020078
  H      0.782590    -2.827766    -0.919200
  H     -0.749389    -2.854284    -0.006949
  H      0.814550    -2.850586     0.850286
  C      1.349143    -0.266532     0.005288
  C      1.170752     1.211712     0.034277
  H      0.146888     1.555678     0.065813
  C      2.166939     2.099736     0.767334
  H      1.748616     2.935207     1.316702
  H      3.001970     1.594725     1.236381
  C      2.128602     2.122358    -0.723294
  H      2.937818     1.631324    -1.249196
  H      1.684008     2.973531    -1.225929
  N      0.217618    -1.008711     0.000484
  S      2.875780    -0.984777    -0.019388

26
trans3 SCF Done: -880.095180328 A.U.
  C      1.843535     0.149665     1.213546
  H      1.301931     0.268784     2.144721
  C      3.183110    -0.233261     1.207581
  H      3.696710    -0.406900     2.146527
  C      3.858960    -0.397701    -0.001478
  H      4.900542    -0.698671    -0.004215
  C      3.192808    -0.177747    -1.207062
  H      3.713772    -0.308760    -2.148846
  C      1.853143     0.205210    -1.206210
  H      1.319157     0.366933    -2.135406
  C      1.184674     0.362889     0.005239
  C     -0.351333     2.288801     0.022597
  H     -0.898932     2.632012    -0.858371
  H      0.638946     2.738271     0.006710
  H     -0.865581     2.622682     0.927235
  C     -1.211815    -0.055881     0.003426
  N     -0.183230     0.824013     0.010854
  S     -0.959257    -1.722659    -0.030001
  C     -2.580511     0.531482     0.024686
  C     -3.716588    -0.128737    -0.749965
  C     -3.720670    -0.185390     0.738648
  H     -2.638610     1.608879     0.066583
  H     -3.461657    -1.036733    -1.281791
  H     -4.405347     0.539431    -1.253909
  H     -4.412233     0.443834     1.286997
  H     -3.469864    -1.131286     1.201744

26
TS3 SCF Done: -880.073587650 A.U.
  C      1.239113    -1.125870    -0.004194
  H      0.327936    -1.709579     0.045855
  C      2.463289    -1.757778     0.170895
  H      2.482377    -2.826206     0.357967
  C      3.658073    -1.037937     0.106393
  H      4.610879    -1.535887     0.242419
  C      3.599863     0.332875    -0.129497
  H      4.514043     0.915423    -0.173915
  C      2.378342     0.983557    -0.298594
  H      2.373404     2.052425    -0.462363
  C      1.173455     0.260790    -0.247202
  C     -0.142385     2.331815    -0.622178
  H     -1.170507     2.604089    -0.863557
  H      0.491646     2.653600    -1.450739
  H      0.152457     2.861458     0.293090
  C     -1.244635     0.291078     0.109369
  N     -0.064217     0.878925    -0.473539
  S     -1.574665     0.444107     1.715300
  C     -2.086397    -0.400079    -0.874338
  C     -2.864556    -1.667611    -0.479398
  C     -3.615739    -0.420466    -0.734869
  H     -1.692362    -0.376707    -1.882103
  H     -2.738910    -1.984319     0.549042
  H     -2.878407    -2.456218    -1.222162
  H     -4.170412    -0.318276    -1.659986
  H     -4.008531     0.119769     0.118091

28
cis4 SCF Done: -881.345424481 A.U.
  C     -1.730051     0.227180    -1.210689
  H     -1.209184     0.420411    -2.141453
  C     -3.036325    -0.258671    -1.207791
  H     -3.542095    -0.445784    -2.148316
  C     -3.689704    -0.504189    -0.000128
  H     -4.705417    -0.883050    -0.000207
  C     -3.036287    -0.259242     1.207624
  H     -3.542016    -0.446801     2.148082
  C     -1.730009     0.226612     1.210709
  H     -1.209121     0.419414     2.141548
  C     -1.078810     0.459652     0.000058
  C      0.350225     2.465777     0.000310
  H      0.888067     2.813955     0.884942
  H     -0.660282     2.870167     0.000339
  H      0.888111     2.814132    -0.884206
  C      1.373266     0.233132    -0.000015
  C      1.182474    -1.284178    -0.000160
  H      0.112955    -1.497948    -0.000402
  C      1.778802    -1.913690    -1.269125
  H      1.343836    -1.478514    -2.173422
  H      1.574686    -2.988460    -1.277116
  H      2.859519    -1.763426    -1.305777
  C      1.778286    -1.913819     1.268973
  H      2.858970    -1.763431     1.306137
  H      1.574307    -2.988618     1.276725
  H      1.342870    -1.478841     2.173154
  N      0.261050     0.999038     0.000152
  S      2.914140     0.908259     0.000020

28
trans4 SCF Done: -881.339987946 A.U.
  C      1.896152    -0.114737     1.224326
  H      1.384202    -0.230183     2.172620
  C      3.249367    -0.422753     1.099064
  H      3.802582    -0.774895     1.962466
  C      3.887815    -0.283540    -0.133037
  H      4.940158    -0.526099    -0.229256
  C      3.170848     0.165612    -1.242226
  H      3.663204     0.271271    -2.202378
  C      1.817854     0.474695    -1.121942
  H      1.244735     0.812738    -1.977545
  C      1.187153     0.329171     0.111099
  C     -0.415670     2.117439     0.648348
  H     -1.121657     2.615179    -0.017413
  H      0.538663     2.635075     0.580185
  H     -0.773908     2.189306     1.679040
  C     -1.189696    -0.186140     0.065348
  N     -0.197681     0.713142     0.253437
  S     -0.884531    -1.776157    -0.379359
  C     -2.618919     0.338560     0.210840
  C     -3.586511    -0.679560     0.823542
  C     -3.114529     0.805452    -1.173058
  H     -2.607329     1.204827     0.875852
  H     -3.228511    -1.035338     1.792886
  H     -4.562368    -0.206277     0.970575
  H     -3.714363    -1.546900     0.174894
  H     -2.448724     1.549733    -1.619024
  H     -3.173149    -0.045880    -1.855686
  H     -4.110452     1.248772    -1.085342

28
TS4 SCF Done: -881.315838599 A.U.
  C     -1.381959     0.956006    -0.668001
  H     -0.538615     1.555450    -0.989341
  C     -2.669066     1.450463    -0.824894
  H     -2.808305     2.432920    -1.263093
  C     -3.777546     0.694258    -0.435337
  H     -4.781489     1.081606    -0.563778
  C     -3.568507    -0.564039     0.119882
  H     -4.414161    -1.166916     0.433290
  C     -2.278635    -1.066338     0.297051
  H     -2.155652    -2.040924     0.748731
  C     -1.162452    -0.312434    -0.097634
  C      0.347748    -2.141068     0.591041
  H      1.407239    -2.388430     0.582402
  H     -0.184629    -2.896310     0.009185
  H      0.005845    -2.168852     1.634044
  C      1.221149     0.098339     0.293557
  N      0.150366    -0.815609    -0.002785
  S      1.234408     0.969852     1.683425
  C      2.261340     0.203176    -0.808485
  C      2.740167    -1.161173    -1.345462
  C      3.449541     1.109080    -0.486505
  H      1.681984     0.663976    -1.626022
  H      1.909811    -1.792937    -1.662016
  H      3.384940    -0.996435    -2.211970
  H      3.327043    -1.693119    -0.590809
  H      3.133846     2.116708    -0.212697
  H      4.034731     0.707407     0.345531
  H      4.103637     1.179865    -1.360032

31
cis5 SCF Done: -920.659889924 A.U.
  C     -2.060371     0.471087    -1.144043
  H     -1.744284     0.816520    -2.121536
  C     -3.342654    -0.029802    -0.945525
  H     -4.039071    -0.067555    -1.775566
  C     -3.729238    -0.492024     0.314522
  H     -4.727267    -0.887742     0.464563
  C     -2.833137    -0.432612     1.379817
  H     -3.132952    -0.773401     2.364415
  C     -1.549201     0.076555     1.187140
  H     -0.850240     0.145609     2.011703
  C     -1.156774     0.502506    -0.080785
  C      0.146017     2.535054    -0.319646
  H      0.252644     2.963426     0.681426
  H     -0.805916     2.849427    -0.745404
  H      0.967175     2.893909    -0.938559
  C      1.319839     0.401674    -0.000908
  C      1.420308    -1.145507    -0.186530
  C      0.302314    -1.786695    -1.038227
  H      0.608279    -2.804664    -1.293489
  H      0.146413    -1.244826    -1.974055
  H     -0.650571    -1.861752    -0.519097
  C      1.458257    -1.826359     1.199083
  H      0.516762    -1.698507     1.736875
  H      2.267262    -1.421967     1.810218
  H      1.625934    -2.900136     1.071495
  C      2.750741    -1.457585    -0.919334
  H      3.615503    -1.123900    -0.349476
  H      2.781527    -0.973100    -1.899371
  H      2.827182    -2.538071    -1.070133
  N      0.158583     1.063091    -0.266814
  S      2.679682     1.267959     0.483769

31
trans5 SCF Done: -920.656196544 A.U.
  C      2.022481     0.209070     1.205450
  H      1.460379     0.314433     2.126227
  C      3.390070    -0.055978     1.228609
  H      3.903680    -0.148133     2.179008
  C      4.094616    -0.205891     0.034253
  H      5.158403    -0.414365     0.054098
  C      3.429010    -0.086786    -1.186082
  H      3.972938    -0.203923    -2.116664
  C      2.062014     0.178511    -1.214071
  H      1.529475     0.262073    -2.154517
  C      1.363845     0.313389    -0.016791
  C     -0.205898     2.133969    -0.042670
  H     -1.215429     2.439437    -0.274176
  H      0.461725     2.555845    -0.796328
  H      0.076622     2.540656     0.932917
  C     -0.983176    -0.305769    -0.010919
  N     -0.039862     0.670698    -0.043701
  S     -0.501269    -1.918941    -0.006629
  C     -2.490704     0.078920     0.008966
  C     -2.817001     0.959095     1.242033
  C     -2.876581     0.755170    -1.330649
  C     -3.392247    -1.167822     0.132682
  H     -2.525546     0.439524     2.159299
  H     -2.338175     1.935624     1.246877
  H     -3.896401     1.128327     1.285167
  H     -2.709328     0.059689    -2.157562
  H     -3.940390     1.008740    -1.315287
  H     -2.325754     1.667313    -1.555325
  H     -4.436421    -0.839317     0.133331
  H     -3.250750    -1.858960    -0.697735
  H     -3.204257    -1.714050     1.057781

31
TS5 SCF Done: -920.641724680 A.U.
  C      1.443627    -1.060805     0.188898
  H      0.568461    -1.669327     0.379373
  C      2.703756    -1.638925     0.269588
  H      2.784787    -2.691053     0.521401
  C      3.855145    -0.886400     0.030429
  H      4.836237    -1.342036     0.093820
  C      3.716444     0.462762    -0.285217
  H      4.596549     1.070667    -0.466804
  C      2.459402     1.060002    -0.363093
  H      2.394731     2.113799    -0.596955
  C      1.295184     0.303538    -0.133577
  C     -0.125440     2.300620    -0.500102
  H     -1.182518     2.533243    -0.621298
  H      0.388217     2.582682    -1.422075
  H      0.264424     2.898073     0.334290
  C     -1.096372     0.250649     0.394440
  N      0.023399     0.866008    -0.262827
  S     -1.294791     0.415678     2.011991
  C     -2.093159    -0.483800    -0.521091
  C     -1.493924    -0.736059    -1.916629
  C     -2.507252    -1.832015     0.106037
  C     -3.355214     0.405933    -0.667081
  H     -1.252490     0.196187    -2.430149
  H     -0.582183    -1.334841    -1.862734
  H     -2.219762    -1.281205    -2.526536
  H     -2.992609    -1.691623     1.072269
  H     -3.206426    -2.343109    -0.561537
  H     -1.640465    -2.482719     0.250708
  H     -4.084999    -0.106139    -1.301086
  H     -3.812764     0.596914     0.305611
  H     -3.119502     1.364575    -1.135978

22
cis6 SCF Done: -802.689936023 A.U.
  S     -3.290595    -0.131494    -0.002752
  N     -0.714086     0.533166     0.032845
  C      1.369327    -0.001275     1.214720
  H      0.811955    -0.011212     2.144471
  C      0.701292     0.252784     0.017684
  C      2.741757    -0.244167     1.199536
  H      3.262271    -0.445608     2.128960
  C      2.769922     0.037156    -1.199573
  H      3.312343     0.053787    -2.138073
  C      1.397521     0.279817    -1.190034
  H      0.861205     0.484652    -2.109707
  C     -1.640187    -0.444744    -0.042358
  C      3.442478    -0.226374    -0.006286
  H      4.509831    -0.415944    -0.015935
  C     -1.097280     1.945461     0.148189
  H     -0.189497     2.545702     0.169712
  H     -1.670678     2.111913     1.063225
  H     -1.716399     2.242434    -0.701142
  C     -1.117156    -1.857612    -0.165711
  H     -0.463977    -1.959451    -1.037218
  H     -0.525731    -2.130645     0.713260
  H     -1.949249    -2.550169    -0.260442

22
trans6 SCF Done: -802.685613908 A.U.
  C      1.246362     0.176294     1.218210
  H      0.710671     0.271085     2.155599
  C      2.603300    -0.138740     1.196657
  H      3.136087    -0.284822     2.129519
  C      3.271757    -0.272194    -0.020361
  H      4.327167    -0.519904    -0.035168
  C      2.580912    -0.090498    -1.218252
  H      3.096384    -0.198025    -2.165958
  C      1.223510     0.223694    -1.201933
  H      0.671330     0.354055    -2.125384
  C      0.563749     0.353072     0.017527
  C     -1.090669     2.184356     0.016828
  H     -1.421647     2.510534    -0.974036
  H     -0.166238     2.703310     0.261680
  H     -1.845424     2.458732     0.754410
  C     -1.808911    -0.189310     0.002459
  N     -0.827062     0.736345     0.039410
  S     -1.511992    -1.841619    -0.014376
  C     -3.221222     0.346843    -0.013248
  H     -3.368279     1.063785    -0.827330
  H     -3.446699     0.864034     0.925939
  H     -3.924757    -0.472394    -0.132440

22
TS6 SCF Done: -802.659501013 A.U.
  C     -0.959417    -1.084689     0.298203
  H     -0.182754    -1.809777     0.508119
  C     -2.267668    -1.523402     0.137375
  H     -2.481866    -2.582916     0.228677
  C     -3.298061    -0.623206    -0.138959
  H     -4.316801    -0.970876    -0.263286
  C     -2.988284     0.728787    -0.259969
  H     -3.769626     1.446905    -0.485242
  C     -1.679712     1.184297    -0.108365
  H     -1.476805     2.239761    -0.225606
  C     -0.640369     0.283464     0.185047
  C      1.026755     2.121743     0.126255
  H      2.067773     2.280940     0.410065
  H      0.410673     2.788137     0.732963
  H      0.911912     2.379690    -0.934306
  C      1.760012    -0.195139     0.219835
  N      0.671421     0.729040     0.400115
  S      2.309969    -0.619701    -1.260780
  C      2.342387    -0.669257     1.511922
  H      3.160652    -1.373698     1.372526
  H      2.693589     0.200870     2.080918
  H      1.549939    -1.122688     2.118794

29
cis7 SCF Done: -671.524958906 A.U.
  C     -2.355599    -0.148135    -0.935949
  H     -2.476536     0.415173    -1.854492
  C     -3.068882    -1.325676    -0.729924
  H     -3.758168    -1.675492    -1.490355
  C     -2.887085    -2.061402     0.442071
  H     -3.437182    -2.982545     0.597361
  C     -1.997119    -1.604836     1.412777
  H     -1.854279    -2.166845     2.328872
  C     -1.293287    -0.418200     1.217610
  H     -0.606209    -0.055346     1.972656
  C     -1.460143     0.306914     0.035861
  C     -1.515603     2.771696    -0.201773
  H     -1.634620     3.176171     0.809027
  H     -2.500328     2.569826    -0.620381
  H     -1.003323     3.513567    -0.812731
  C      0.621610     1.643619     0.001150
  C      1.467595     0.406104    -0.106221
  C      1.251474    -0.570905    -1.083852
  H      0.419257    -0.476349    -1.769841
  C      2.110600    -1.662185    -1.185097
  H      1.942769    -2.409109    -1.952961
  C      3.181507    -1.795184    -0.301470
  H      3.843675    -2.650826    -0.375255
  C      3.404328    -0.820132     0.671383
  H      4.240023    -0.915247     1.355757
  C      2.559476     0.282699     0.759127
  H      2.738042     1.057626     1.495062
  N     -0.739008     1.525664    -0.180623
  O      1.143339     2.736686     0.200936

29
trans7 SCF Done: -671.519890124 A.U.
  C     -2.395167     0.647051    -1.009392
  H     -1.728800     1.114745    -1.724757
  C     -3.759408     0.540743    -1.269957
  H     -4.161952     0.936043    -2.195888
  C     -4.604328    -0.070493    -0.343611
  H     -5.666241    -0.151291    -0.547025
  C     -4.078766    -0.582448     0.842324
  H     -4.729385    -1.067213     1.561630
  C     -2.713128    -0.484405     1.102184
  H     -2.294860    -0.894733     2.014524
  C     -1.872448     0.134246     0.177219
  C     -0.096578     1.175295     1.539700
  H      0.921623     0.983470     1.869105
  H     -0.764986     1.015923     2.388013
  H     -0.182391     2.220802     1.226687
  C      0.411488    -0.513405    -0.264103
  C      1.881946    -0.222345    -0.133960
  C      2.398117     1.059846    -0.347219
  H      1.724996     1.886745    -0.544090
  C      3.774644     1.274765    -0.323885
  H      4.168364     2.268752    -0.504954
  C      4.642887     0.213654    -0.068669
  H      5.713660     0.382784    -0.042314
  C      4.131580    -1.067271     0.143789
  H      4.804145    -1.895672     0.336529
  C      2.757573    -1.287824     0.096332
  H      2.354990    -2.284857     0.231506
  N     -0.466753     0.265053     0.451544
  O      0.029704    -1.409416    -1.009287

29
TS7 SCF Done: -671.506878675 A.U.
  C      1.559975    -1.021245     0.545613
  H      0.596245    -1.331697     0.931993
  C      2.657840    -1.855307     0.712448
  H      2.528213    -2.798546     1.232300
  C      3.913835    -1.494855     0.219959
  H      4.766954    -2.149985     0.351378
  C      4.049100    -0.275231    -0.437459
  H      5.016838     0.030442    -0.821022
  C      2.958275     0.577245    -0.604988
  H      3.104828     1.523535    -1.107728
  C      1.689271     0.213227    -0.122332
  C      0.715316     2.360009    -0.898460
  H     -0.274144     2.806470    -1.013223
  H      1.165285     2.294807    -1.891432
  H      1.324052     3.019124    -0.266459
  C     -0.514066     0.943524     0.638434
  C     -1.739852     0.235983     0.187484
  C     -1.806940    -0.373366    -1.072517
  H     -0.948452    -0.322973    -1.730019
  C     -2.965663    -1.038449    -1.464654
  H     -3.013791    -1.510746    -2.439135
  C     -4.060843    -1.097609    -0.603602
  H     -4.962731    -1.616013    -0.910206
  C     -3.999572    -0.492080     0.654795
  H     -4.852280    -0.540359     1.322454
  C     -2.845288     0.170708     1.050459
  H     -2.780784     0.642890     2.023208
  N      0.562647     1.020536    -0.332732
  O     -0.409637     1.461746     1.726990

26
cis8 SCF Done: -557.151633466 A.U.
  O      2.766233     0.999383    -0.330949
  N      0.521208     1.118588    -0.004862
  C     -1.027259    -0.447448    -1.092122
  H     -0.265132    -0.664007    -1.831777
  C     -0.752312     0.465386    -0.072023
  C     -2.269557    -1.075751    -1.150290
  H     -2.472746    -1.789645    -1.940698
  C     -2.981842     0.148353     0.802446
  H     -3.739477     0.382465     1.541953
  C     -1.736322     0.766850     0.872283
  H     -1.514895     1.472581     1.665046
  C      1.718496     0.441454    -0.016369
  C     -3.250311    -0.779313    -0.204975
  H     -4.218299    -1.264922    -0.253790
  C      1.166971    -1.366840     1.577221
  H      1.265630    -2.380234     1.953204
  H      0.586215    -0.675695     2.176544
  C      1.744866    -0.997249     0.433394
  C      2.576668    -1.913528    -0.419705
  H      2.161715    -1.987690    -1.431465
  H      2.623040    -2.916779     0.008154
  H      3.592011    -1.521645    -0.521390
  C      0.560074     2.553166    -0.314598
  H     -0.372472     3.012291     0.010133
  H      0.682435     2.719179    -1.390342
  H      1.396828     3.018444     0.204484

26
trans8 SCF Done: -557.147589954 A.U.
  C      1.816060    -0.658386    -1.034941
  H      1.360274    -1.210487    -1.849269
  C      3.178399    -0.365316    -1.052615
  H      3.789151    -0.697827    -1.884568
  C      3.750975     0.363190    -0.010450
  H      4.810144     0.594396    -0.026926
  C      2.956675     0.798208     1.050494
  H      3.396073     1.369477     1.860577
  C      1.596011     0.500639     1.074230
  H      0.968161     0.838559     1.890406
  C      1.026537    -0.228368     0.031028
  C     -0.699545    -1.966966     0.304876
  H     -1.736263    -2.166874     0.048007
  H     -0.532888    -2.239076     1.352199
  H     -0.059533    -2.594273    -0.318852
  C     -1.283247     0.448950    -0.144202
  N     -0.373805    -0.557128     0.069565
  O     -0.940467     1.574088    -0.494185
  C     -2.750309     0.171483     0.076896
  C     -3.192810    -0.255398     1.260692
  H     -4.254956    -0.344612     1.466257
  H     -2.514755    -0.510504     2.068241
  C     -3.646100     0.567354    -1.063677
  H     -4.698060     0.423775    -0.809082
  H     -3.420649    -0.023620    -1.958797
  H     -3.482202     1.615926    -1.325663

26
TS8 SCF Done: -557.134784588 A.U.
  C     -1.035622    -1.121316    -0.076516
  H     -0.135135    -1.720952    -0.136113
  C     -2.273195    -1.749130    -0.132653
  H     -2.311929    -2.827458    -0.244549
  C     -3.456084    -1.012388    -0.044727
  H     -4.419153    -1.507260    -0.087589
  C     -3.372947     0.370349     0.093124
  H     -4.278198     0.965073     0.155496
  C     -2.138054     1.016294     0.141064
  H     -2.114003     2.093540     0.233713
  C     -0.943859     0.278259     0.064328
  C      0.407782     2.354965     0.175382
  H      1.455563     2.634755     0.297489
  H     -0.143319     2.761404     1.026169
  H      0.031217     2.808328    -0.750409
  C      1.435086     0.261981    -0.492620
  N      0.310040     0.896343     0.169765
  O      1.575996     0.335559    -1.693053
  C      2.419601    -0.435434     0.377782
  C      2.223156    -0.489743     1.701800
  H      2.927822    -0.997992     2.351942
  H      1.355035    -0.030888     2.158303
  C      3.595333    -1.056502    -0.323692
  H      4.164246    -0.300364    -0.872250
  H      4.260517    -1.550151     0.386822
  H      3.261899    -1.790925    -1.062587

26
cis9 SCF Done: -557.144071708 A.U.
  C     -1.299987    -0.312606     1.134846
  H     -0.648825    -0.344828     2.001074
  C     -2.508903    -1.006435     1.124846
  H     -2.804396    -1.584206     1.993523
  C     -3.337801    -0.952389     0.004662
  H     -4.279148    -1.490247    -0.001102
  C     -2.953291    -0.204317    -1.108692
  H     -3.593318    -0.162040    -1.982942
  C     -1.740966     0.482334    -1.105540
  H     -1.425598     1.056196    -1.969731
  C     -0.910070     0.425388     0.015206
  C      0.246968     2.588159     0.303233
  H      0.161071     2.776785     1.379355
  H     -0.629201     3.002111    -0.197209
  H      1.145626     3.078843    -0.065977
  C      1.560540     0.544678     0.022482
  N      0.326289     1.152327     0.022440
  O      2.587084     1.180209     0.252375
  C      1.602048    -0.915432    -0.301700
  C      2.879489    -1.450657    -0.920940
  C      2.564373    -1.776229     0.503102
  H      0.677352    -1.381979    -0.609879
  H      3.660996    -0.723996    -1.104281
  H      2.768894    -2.226606    -1.669115
  H      2.235031    -2.777818     0.753146
  H      3.136420    -1.265140     1.268032

26
trans9 SCF Done: -557.139119928 A.U.
  C     -1.557714    -0.966160    -0.691146
  H     -0.869250    -1.593222    -1.241419
  C     -2.889084    -1.341999    -0.535468
  H     -3.236663    -2.268806    -0.978379
  C     -3.774160    -0.533366     0.178487
  H     -4.810849    -0.828727     0.294640
  C     -3.315648     0.655010     0.743759
  H     -3.992286     1.288321     1.306835
  C     -1.980983     1.030720     0.600034
  H     -1.622207     1.947297     1.054601
  C     -1.097934     0.224225    -0.122553
  C      0.497660     2.005326    -0.790632
  H      0.878741     2.669098    -0.008922
  H     -0.446024     2.407221    -1.153667
  H      1.196049     1.999580    -1.629452
  C      1.287584    -0.199838     0.088091
  N      0.262508     0.640816    -0.297097
  O      1.075957    -1.323778     0.532772
  C      2.688433     0.311463    -0.053227
  C      3.709949    -0.212088     0.943642
  C      3.747433    -0.702550    -0.465221
  H      2.839118     1.322858    -0.398420
  H      3.330455    -0.891316     1.696620
  H      4.469509     0.486082     1.274803
  H      4.532361    -0.349597    -1.123568
  H      3.392616    -1.708742    -0.650772

26
TS9a SCF Done: -557.120913948 A.U.
  C      1.091356    -1.106827    -0.037285
  H      0.173937    -1.684417    -0.026579
  C      2.309942    -1.768080     0.039347
  H      2.318589    -2.850240     0.114909
  C      3.513037    -1.059034     0.017987
  H      4.461617    -1.579636     0.076571
  C      3.468649     0.329161    -0.074377
  H      4.389846     0.902214    -0.084786
  C      2.252269     1.008020    -0.142412
  H      2.257811     2.088124    -0.198445
  C      1.038800     0.298690    -0.132787
  C     -0.266517     2.407309    -0.200029
  H     -1.303495     2.716266    -0.345216
  H      0.323219     2.843858    -1.008618
  H      0.083868     2.805834     0.760982
  C     -1.356078     0.308682     0.343745
  N     -0.197244     0.947691    -0.263180
  O     -1.510035     0.292461     1.543043
  C     -2.313239    -0.271777    -0.621294
  C     -3.051777    -1.543774    -0.196960
  C     -3.796834    -0.261941    -0.253729
  H     -2.046065    -0.170701    -1.663999
  H     -2.790367    -1.934495     0.779027
  H     -3.212236    -2.281296    -0.973728
  H     -4.488900    -0.092077    -1.069467
  H     -4.044492     0.220464     0.684026

28
cis10 SCF Done: -558.388500220 A.U.
  C      1.517586     0.143469     1.208956
  H      1.022385     0.394570     2.140160
  C      2.758444    -0.491307     1.207657
  H      3.238649    -0.736816     2.148309
  C      3.379732    -0.810920     0.000334
  H      4.344287    -1.305986     0.000482
  C      2.758544    -0.491832    -1.207179
  H      3.238832    -0.737742    -2.147684
  C      1.517693     0.142955    -1.208858
  H      1.022583     0.393683    -2.140211
  C      0.892748     0.454319    -0.000045
  C     -0.378858     2.594112    -0.000111
  H     -0.893433     2.977491    -0.884613
  H      0.651611     2.945591    -0.000141
  H     -0.893344     2.977368     0.884499
  C     -1.589006     0.488171    -0.000375
  C     -1.612496    -1.041276    -0.000095
  H     -0.592667    -1.428348    -0.000115
  C     -2.323679    -1.533373     1.268984
  H     -1.800667    -1.207659     2.173286
  H     -2.365885    -2.626382     1.278705
  H     -3.344779    -1.146692     1.309248
  C     -2.323938    -1.533864    -1.268831
  H     -3.345038    -1.147181    -1.309047
  H     -2.366160    -2.626876    -1.278102
  H     -1.801106    -1.208520    -2.173369
  N     -0.375783     1.125811    -0.000240
  O     -2.633177     1.135013    -0.000294

28
trans10 SCF Done: -558.383525472 A.U.
  C     -1.617662     0.210203    -1.161444
  H     -0.964617     0.435089    -1.997000
  C     -2.962491    -0.089596    -1.367512
  H     -3.365122    -0.093545    -2.374322
  C     -3.787604    -0.386748    -0.282511
  H     -4.834050    -0.620334    -0.444140
  C     -3.263001    -0.388380     1.009493
  H     -3.898880    -0.626173     1.855028
  C     -1.916564    -0.092585     1.217314
  H     -1.494297    -0.101205     2.216015
  C     -1.096142     0.206982     0.131540
  C      0.515272     1.958859     0.698238
  H      1.544964     2.128972     0.999640
  H     -0.133507     2.241681     1.530784
  H      0.286257     2.611414    -0.151320
  C      1.244437    -0.396824     0.095795
  N      0.283570     0.555291     0.353765
  O      0.929140    -1.531548    -0.243891
  C      2.718300     0.012316     0.208359
  C      3.131792     0.759746    -1.073770
  C      3.599040    -1.217731     0.439344
  H      2.846019     0.684164     1.061487
  H      2.530987     1.656830    -1.244243
  H      4.180609     1.064010    -1.014436
  H      3.018724     0.107665    -1.944966
  H      3.313600    -1.746837     1.351992
  H      3.513167    -1.920555    -0.391374
  H      4.645770    -0.913279     0.532559

28
TS10a SCF Done: -558.371165246 A.U.
  C     -1.593329    -0.710304     0.978000
  H     -0.922517    -1.193360     1.678695
  C     -2.950810    -1.022012     0.958847
  H     -3.344211    -1.752451     1.657126
  C     -3.801678    -0.396794     0.046882
  H     -4.858342    -0.639524     0.034080
  C     -3.287976     0.538616    -0.850376
  H     -3.942494     1.022907    -1.566610
  C     -1.928447     0.846800    -0.837609
  H     -1.518600     1.563834    -1.540404
  C     -1.082139     0.224712     0.079424
  C      0.608252     1.937686     0.604341
  H      1.207805     1.931410     1.514518
  H     -0.341201     2.415571     0.838019
  H      1.106325     2.538686    -0.157710
  C      1.197832    -0.331276    -0.417408
  N      0.316119     0.577815     0.126842
  O      0.760275    -1.346893    -0.951179
  C      2.737397    -0.158814    -0.401966
  C      3.346475    -1.495763     0.069444
  C      3.416325     0.991181     0.354744
  H      2.978938    -0.047938    -1.466428
  H      2.943765    -2.336411    -0.493435
  H      4.432392    -1.476333    -0.057311
  H      3.135426    -1.660341     1.131719
  H      3.158020     1.978092    -0.027027
  H      3.199067     0.960415     1.425631
  H      4.499173     0.881703     0.244726

31
cis11 SCF Done: -597.708244967 A.U.
  C     -1.685272     0.299991    -1.187224
  H     -1.221964     0.646563    -2.103737
  C     -2.925494    -0.332770    -1.211454
  H     -3.437310    -0.477906    -2.156257
  C     -3.506122    -0.780229    -0.023994
  H     -4.470238    -1.275809    -0.043348
  C     -2.847912    -0.578860     1.188334
  H     -3.300711    -0.911639     2.115644
  C     -1.607923     0.058641     1.214264
  H     -1.096609     0.235639     2.153025
  C     -1.012923     0.478903     0.024245
  C      0.117305     2.661566     0.108115
  H      0.658389     3.053789     0.971907
  H     -0.936550     2.922271     0.190843
  H      0.536424     3.120785    -0.790762
  C      1.513873     0.693586    -0.012078
  C      1.807252    -0.834040    -0.038195
  C      1.031907    -1.592631    -1.135016
  H      1.445746    -2.601285    -1.228812
  H      1.133640    -1.101589    -2.107262
  H     -0.028041    -1.695611    -0.911091
  C      1.496463    -1.443314     1.345983
  H      0.427593    -1.463829     1.556256
  H      1.998060    -0.887821     2.143869
  H      1.859097    -2.475517     1.377794
  C      3.313615    -1.003388    -0.315398
  H      3.919911    -0.508714     0.444086
  H      3.589648    -0.581699    -1.284562
  H      3.561252    -2.068924    -0.320177
  N      0.231615     1.194268     0.050279
  O      2.446468     1.493336    -0.013106

31
trans11 SCF Done: -597.704356379 A.U.
  C      1.963754    -0.101284     1.194795
  H      1.391900    -0.125717     2.115642
  C      3.323207    -0.408306     1.190955
  H      3.819364    -0.669140     2.119228
  C      4.041992    -0.384825    -0.004172
  H      5.099250    -0.625546    -0.006751
  C      3.397578    -0.055481    -1.196560
  H      3.951513    -0.042305    -2.128676
  C      2.038060     0.251700    -1.194392
  H      1.522318     0.500508    -2.115161
  C      1.323478     0.227312     0.001400
  C     -0.303971     2.018885     0.242586
  H     -1.315406     2.312352    -0.008929
  H      0.377961     2.593167    -0.388724
  H     -0.108595     2.283857     1.287468
  C     -0.984148    -0.440280    -0.079190
  N     -0.072596     0.591972     0.008955
  O     -0.573356    -1.586788    -0.223513
  C     -2.513461    -0.168454    -0.015396
  C     -2.915968     0.519739     1.307446
  C     -2.974240     0.640120    -1.248263
  C     -3.226737    -1.533973    -0.062137
  H     -2.549776    -0.052120     2.165381
  H     -2.549893     1.540663     1.406154
  H     -4.007201     0.557956     1.377055
  H     -2.703172     0.118247    -2.170492
  H     -4.063544     0.742782    -1.230549
  H     -2.552842     1.644479    -1.300975
  H     -4.309191    -1.376921    -0.033049
  H     -2.979685    -2.083133    -0.971562
  H     -2.945235    -2.159538     0.786943

31
TS11 SCF Done: -597.691647329 A.U.
  C      1.352790    -1.068474     0.127860
  H      0.477416    -1.692710     0.265525
  C      2.607671    -1.661721     0.091104
  H      2.684875    -2.738246     0.200545
  C      3.759873    -0.892146    -0.083520
  H      4.736976    -1.359667    -0.112538
  C      3.627652     0.487652    -0.214180
  H      4.508834     1.107237    -0.343688
  C      2.375293     1.099042    -0.171700
  H      2.313409     2.174759    -0.265616
  C      1.210525     0.328054    -0.006681
  C     -0.203612     2.361470    -0.005019
  H     -1.262762     2.618952    -0.011951
  H      0.248871     2.797152    -0.899150
  H      0.251381     2.812739     0.886414
  C     -1.143435     0.198420     0.638206
  N     -0.060444     0.907544    -0.024699
  O     -1.172049     0.107613     1.839135
  C     -2.251373    -0.381410    -0.259431
  C     -1.800258    -0.518506    -1.720536
  C     -2.653896    -1.757665     0.304641
  C     -3.463117     0.577126    -0.171614
  H     -1.559529     0.450251    -2.162063
  H     -0.916445    -1.154844    -1.810270
  H     -2.603562    -0.972244    -2.308621
  H     -2.975979    -1.679631     1.344042
  H     -3.476160    -2.171202    -0.285565
  H     -1.819005    -2.463274     0.259212
  H     -4.299637     0.154524    -0.735729
  H     -3.781713     0.714457     0.864484
  H     -3.236147     1.556965    -0.599994

22
cis12 SCF Done: -479.732901222 A.U.
  O     -3.225221    -0.223574     0.006521
  N     -1.077617     0.527054     0.046605
  C      0.970147    -0.211916     1.179525
  H      0.386728    -0.386879     2.076651
  C      0.332143     0.257877     0.030418
  C      2.342330    -0.456945     1.162727
  H      2.834188    -0.827497     2.055156
  C      2.443676     0.257122    -1.142079
  H      3.014079     0.440262    -2.045815
  C      1.071469     0.499514    -1.128854
  H      0.563549     0.867371    -2.013495
  C     -2.025772    -0.456263    -0.103520
  C      3.080228    -0.223540     0.002532
  H      4.147496    -0.414113    -0.009370
  C     -1.479975     1.897120     0.367363
  H     -0.904954     2.599574    -0.240055
  H     -1.301578     2.119913     1.424922
  H     -2.540698     2.013704     0.155065
  C     -1.513913    -1.848868    -0.419873
  H     -0.788504    -1.844708    -1.235982
  H     -1.020022    -2.283492     0.453336
  H     -2.367191    -2.469522    -0.688252

22
trans12 SCF Done: -479.729398951 A.U.
  C      1.212959     1.128790     0.509056
  H      0.769023     2.025413     0.925717
  C      2.590715     0.933081     0.593601
  H      3.208806     1.685289     1.071237
  C      3.168242    -0.225240     0.078197
  H      4.239028    -0.379816     0.147982
  C      2.357251    -1.185620    -0.527767
  H      2.796803    -2.090094    -0.933541
  C      0.982413    -0.991745    -0.624159
  H      0.354365    -1.737097    -1.092379
  C      0.402338     0.168555    -0.103136
  C     -1.444446     1.731145    -0.645275
  H     -1.686307     2.379400     0.203568
  H     -2.318324     1.661131    -1.292203
  H     -0.644590     2.195029    -1.220500
  C     -1.904551    -0.552956     0.231204
  N     -1.006593     0.396205    -0.220190
  O     -1.546480    -1.633763     0.679579
  C     -3.375592    -0.190973     0.143250
  H     -3.691172    -0.069124    -0.897049
  H     -3.600563     0.739540     0.671036
  H     -3.945062    -1.003219     0.590999

22
TS12 SCF Done: -479.708325306 A.U.
  C      0.759132    -1.126034    -0.059582
  H      0.006553    -1.906164    -0.068112
  C      2.099086    -1.485333     0.012061
  H      2.360187    -2.537390     0.053651
  C      3.101992    -0.514526     0.035601
  H      4.145713    -0.800022     0.092771
  C      2.733026     0.827353    -0.005928
  H      3.493594     1.600535     0.021989
  C      1.392571     1.204088    -0.072768
  H      1.144622     2.256641    -0.091685
  C      0.378614     0.230470    -0.112119
  C     -1.384968     1.975472    -0.065902
  H     -2.464959     2.042989    -0.210974
  H     -0.912791     2.607034    -0.821075
  H     -1.144290     2.361764     0.932680
  C     -1.973062    -0.366718     0.214312
  N     -0.970419     0.584245    -0.244216
  O     -2.190192    -0.539242     1.386090
  C     -2.715039    -1.046480    -0.898015
  H     -3.442294    -1.758818    -0.509725
  H     -3.218772    -0.286614    -1.504869
  H     -2.001196    -1.545482    -1.559820

19
cis13 SCF Done: -763.359650948 A.U.
  C     -1.425284     1.119526    -0.415947
  H     -1.004666     2.067450    -0.729961
  C     -2.795635     0.893286    -0.512344
  H     -3.440012     1.677098    -0.894093
  C     -3.336302    -0.335991    -0.134544
  H     -4.403398    -0.508890    -0.213063
  C     -2.497850    -1.338712     0.349114
  H     -2.910358    -2.292641     0.657453
  C     -1.126752    -1.117103     0.461398
  H     -0.479338    -1.883923     0.870144
  C     -0.587840     0.111264     0.070087
  C      1.308214     1.575062     0.792922
  H      2.050835     1.327732     1.553337
  H      0.470873     2.090509     1.257551
  H      1.782403     2.222574     0.051173
  C      1.689754    -0.559910    -0.328052
  N      0.823626     0.339624     0.166428
  S      3.350065    -0.484988    -0.287632
  H      1.197411    -1.402002    -0.811229

19
trans13 SCF Done: -763.355370571 A.U.
  C      0.942813     0.158166     1.211949
  H      0.409734     0.313368     2.142785
  C      2.266058    -0.278101     1.207923
  H      2.775451    -0.458506     2.147698
  C      2.929626    -0.488290    -0.000667
  H      3.958393    -0.830352    -0.001345
  C      2.269072    -0.264213    -1.208395
  H      2.780782    -0.433818    -2.148922
  C      0.945788     0.172030    -1.210699
  H      0.415031     0.337889    -2.141033
  C      0.292045     0.380293     0.001053
  C     -1.226825     2.325324     0.006606
  H     -2.287570     2.576004     0.006906
  H     -0.755838     2.757409    -0.880047
  H     -0.756611     2.751854     0.896361
  C     -2.117399     0.040720    -0.000354
  N     -1.064500     0.868342     0.002172
  S     -2.114317    -1.621689    -0.005193
  H     -3.065865     0.579189     0.000994

19
TS13 SCF Done: -763.320299489 A.U.
  C     -0.719940    -1.125333    -0.029734
  H      0.103068    -1.826369    -0.056513
  C     -2.022351    -1.608668     0.023655
  H     -2.184088    -2.680752     0.053311
  C     -3.111332    -0.736729     0.029219
  H     -4.124549    -1.119228     0.065890
  C     -2.871409     0.633945    -0.012955
  H     -3.701805     1.331891    -0.006187
  C     -1.570952     1.134564    -0.053871
  H     -1.426145     2.205622    -0.074176
  C     -0.471197     0.259471    -0.072727
  C      1.082458     2.190828    -0.047738
  H      0.763226     2.596134     0.923351
  H      0.549679     2.708359    -0.846718
  H      2.146632     2.387115    -0.181158
  C      1.851923     0.011273     0.531046
  N      0.854608     0.746884    -0.165979
  S      2.938436    -0.973099    -0.158277
  H      1.873559     0.182525     1.615123

21
cis14 SCF Done: -967.915978547 A.U.
  C      1.641933     0.807148     1.020264
  H      1.187001     1.314691     1.862667
  C      2.982409     0.434472     1.045120
  H      3.585484     0.659492     1.917019
  C      3.542924    -0.236945    -0.042617
  H      4.586002    -0.530648    -0.017365
  C      2.763444    -0.534885    -1.158501
  H      3.196597    -1.056789    -2.003693
  C      1.421045    -0.160256    -1.195545
  H      0.803929    -0.383599    -2.057072
  C      0.872151     0.503440    -0.101328
  C     -0.798459     2.350928    -0.342086
  H     -1.331390     2.491423    -1.285226
  H      0.149282     2.882815    -0.372900
  H     -1.416414     2.732391     0.472645
  C     -1.531471     0.072841    -0.006178
  N     -0.512792     0.921430    -0.134201
  S     -3.153272     0.334715    -0.067937
  N     -1.061613    -1.350126     0.278253
  O     -0.776021    -1.603295     1.436304
  O     -1.055374    -2.132305    -0.655331

21
trans14 SCF Done: -967.913329715 A.U.
  C     -1.692325    -0.107046     1.204051
  H     -1.106768    -0.111385     2.115835
  C     -3.062789     0.141626     1.231452
  H     -3.555550     0.327022     2.178818
  C     -3.795603     0.155606     0.044786
  H     -4.861457     0.351664     0.069852
  C     -3.159860    -0.078402    -1.174301
  H     -3.727437    -0.062287    -2.097476
  C     -1.789674    -0.328245    -1.211016
  H     -1.277317    -0.502748    -2.150020
  C     -1.071494    -0.339455    -0.019539
  C      0.705128    -2.071734     0.026180
  H      1.658451    -2.261495    -0.464123
  H     -0.066386    -2.640237    -0.489938
  H      0.753909    -2.391631     1.069579
  C      1.221018     0.359047    -0.047434
  N      0.343041    -0.643451    -0.052245
  S      1.018782     1.987693    -0.088345
  N      2.652971    -0.156646     0.028896
  O      3.271844    -0.249179    -1.017157
  O      3.076100    -0.413284     1.144576

21
TS14a SCF Done: -967.883112314 A.U.
  C     -2.141541     1.145454    -0.243091
  H     -2.021352     2.208714    -0.398530
  C     -3.427395     0.615486    -0.143798
  H     -4.277519     1.283127    -0.230791
  C     -3.626493    -0.745053     0.072694
  H     -4.628755    -1.149093     0.151925
  C     -2.515196    -1.580624     0.185099
  H     -2.647247    -2.644196     0.349749
  C     -1.226574    -1.070381     0.078317
  H     -0.381618    -1.744392     0.148354
  C     -1.026957     0.302852    -0.134898
  C      0.508242     2.265743    -0.458336
  H      0.173919     2.848470     0.406922
  H     -0.023090     2.588135    -1.354646
  H      1.571429     2.436433    -0.618347
  C      1.343813     0.132719     0.315141
  N      0.286474     0.825068    -0.258011
  S      1.902851     0.110303     1.821442
  N      2.097366    -0.671483    -0.759775
  O      1.930585    -1.876160    -0.800786
  O      2.791208    -0.006880    -1.511712

27
TS15min SCF Done: -897.383055527 A.U.
  C     -2.047255    -0.701091    -0.906855
  H     -1.873649    -1.248383    -1.826338
  C     -3.322129    -0.233195    -0.599091
  H     -4.142892    -0.431005    -1.279588
  C     -3.540537     0.499268     0.567784
  H     -4.532081     0.868898     0.802921
  C     -2.473931     0.751120     1.429895
  H     -2.634086     1.311645     2.344299
  C     -1.199509     0.271723     1.134566
  H     -0.375142     0.456940     1.812814
  C     -0.978651    -0.452937    -0.040492
  C      0.451438    -2.422028    -0.368296
  H     -0.426157    -2.839191    -0.861037
  H      0.518710    -2.828247     0.645821
  H      1.341974    -2.713781    -0.921849
  C      1.447599    -0.188128    -0.064408
  N      0.329219    -0.958517    -0.352379
  S      2.824815    -0.837381     0.677194
  N      1.357831     1.119975    -0.421309
  C      0.485307     1.598348    -1.495179
  H     -0.401615     2.106059    -1.103522
  H      1.051674     2.301569    -2.110944
  H      0.167973     0.769933    -2.124557
  C      2.295545     2.110482     0.095204
  H      3.208959     2.149860    -0.508504
  H      1.809316     3.088310     0.071975
  H      2.573356     1.873916     1.120457

27
trans15 SCF Done: -897.377374978 A.U.
  C      1.625401     0.288785     1.213928
  H      0.949128     0.453046     2.044787
  C      2.972196     0.011332     1.437429
  H      3.350311    -0.034022     2.452659
  C      3.830346    -0.204814     0.359858
  H      4.878626    -0.420204     0.533912
  C      3.335145    -0.146773    -0.943068
  H      3.995551    -0.325236    -1.784347
  C      1.987696     0.122412    -1.169027
  H      1.592543     0.142450    -2.178071
  C      1.131356     0.338733    -0.089111
  C     -0.522236     1.934760    -0.981415
  H     -1.512960     1.915093    -1.432325
  H      0.213080     2.084031    -1.773822
  H     -0.456500     2.781985    -0.291811
  C     -1.224974    -0.298432    -0.115922
  N     -0.252533     0.656648    -0.307926
  S     -0.874079    -1.954210    -0.143628
  N     -2.489294     0.187436     0.078535
  C     -3.650993    -0.682713    -0.067318
  H     -3.815237    -1.292150     0.828817
  H     -4.528059    -0.052602    -0.235519
  H     -3.522881    -1.348841    -0.917963
  C     -2.739444     1.375292     0.900730
  H     -3.253250     2.158569     0.334942
  H     -3.370400     1.090583     1.749150
  H     -1.808850     1.774571     1.296872

27
TS151 SCF Done: -897.376486265 A.U.
  C      1.237535    -1.131472     0.045230
  H      0.355176    -1.758121     0.100186
  C      2.493875    -1.698435     0.212879
  H      2.571990    -2.764497     0.397720
  C      3.647646    -0.914407     0.142672
  H      4.626434    -1.361247     0.272044
  C      3.516781     0.451788    -0.090217
  H      4.399054     1.081221    -0.138635
  C      2.260799     1.037073    -0.248920
  H      2.194889     2.104969    -0.406975
  C      1.099394     0.250066    -0.188333
  C     -0.331198     2.224213    -0.656111
  H      0.279970     2.520440    -1.511544
  H     -0.058650     2.831168     0.216365
  H     -1.374624     2.424814    -0.902152
  C     -1.292530     0.194089     0.260454
  N     -0.174750     0.793642    -0.406187
  S     -1.504585     0.342573     1.918973
  N     -2.144749    -0.445304    -0.556625
  C     -1.928045    -0.614353    -1.996385
  H     -1.962227    -1.678687    -2.244215
  H     -2.716557    -0.098632    -2.552672
  H     -0.961623    -0.209240    -2.278092
  C     -3.370556    -1.038903    -0.023179
  H     -3.963651    -0.285454     0.499075
  H     -3.948401    -1.449050    -0.850449
  H     -3.134127    -1.835171     0.686924

23
cis16 SCF Done: -877.930318390 A.U.
  C     -1.626682     0.370034    -1.175904
  H     -1.126517     0.675758    -2.087802
  C     -2.959414    -0.037858    -1.191052
  H     -3.508618    -0.046861    -2.125816
  C     -3.582635    -0.436307    -0.008651
  H     -4.618899    -0.754743    -0.022327
  C     -2.871559    -0.426214     1.191527
  H     -3.353358    -0.735791     2.112155
  C     -1.539827    -0.016660     1.212081
  H     -0.973278    -0.005644     2.136040
  C     -0.923089     0.378627     0.026702
  C      0.670786     2.287635     0.135563
  H      1.227324     2.536428     1.041924
  H     -0.300336     2.778956     0.160899
  H      1.237075     2.643059    -0.727999
  C      1.480295    -0.022129    -0.008480
  N      0.443013     0.842060     0.048750
  S      3.096758     0.431198     0.026990
  O      1.043843    -1.287801    -0.101470
  C      1.987589    -2.370159    -0.165497
  H      2.606675    -2.398548     0.732631
  H      1.373005    -3.267056    -0.231828
  H      2.624183    -2.278544    -1.046926

23
trans16 SCF Done: -877.929139147 A.U.
  C     -1.599516     0.177577    -1.210250
  H     -1.060940     0.317160    -2.140371
  C     -2.941240    -0.197909    -1.207814
  H     -3.459786    -0.346923    -2.148215
  C     -3.612831    -0.386239     0.000137
  H     -4.656245    -0.680877     0.000177
  C     -2.940943    -0.198577     1.208023
  H     -3.459265    -0.348071     2.148473
  C     -1.599216     0.176914     1.210344
  H     -1.060425     0.315996     2.140414
  C     -0.934313     0.360113     0.000018
  C      0.683169     2.255540     0.000101
  H      1.246063     2.551839     0.887862
  H     -0.279632     2.761923    -0.000254
  H      1.246729     2.551864    -0.887219
  C      1.454500    -0.080190    -0.000061
  N      0.433828     0.804686    -0.000050
  S      1.291030    -1.749702    -0.000449
  O      2.629570     0.573489     0.000230
  C      3.862666    -0.167236     0.000204
  H      3.939181    -0.791084    -0.891458
  H      4.641851     0.594200     0.000460
  H      3.938977    -0.791472     0.891613

23
TS16b SCF Done: -877.909619862 A.U.
  C     -1.100541    -1.133007     0.188298
  H     -0.236790    -1.774969     0.313874
  C     -2.350290    -1.701676    -0.019790
  H     -2.437917    -2.781880    -0.064209
  C     -3.485856    -0.901284    -0.160027
  H     -4.459927    -1.349597    -0.316657
  C     -3.343774     0.481921    -0.096554
  H     -4.211621     1.122970    -0.208852
  C     -2.093070     1.067797     0.097490
  H     -2.015957     2.146203     0.122735
  C     -0.951914     0.264852     0.248245
  C      0.486492     2.277300     0.530664
  H     -0.170763     2.699392     1.292933
  H      0.279280     2.749953    -0.437772
  H      1.515175     2.499859     0.815471
  C      1.451873     0.121473     0.012399
  N      0.315490     0.825238     0.488255
  S      1.932895     0.082446    -1.564046
  O      2.070749    -0.463817     1.030026
  C      3.276839    -1.222901     0.796336
  H      3.569908    -1.592828     1.776957
  H      3.076608    -2.050717     0.113805
  H      4.052708    -0.580497     0.376093

33
TSamin SCF Done: -846.828120367 A.U.
  C     -1.149318     1.603576     1.254633
  H     -0.347445     1.939457     1.911128
  H     -1.987074     1.290300     1.879622
  H     -1.459648     2.447707     0.634688
  C      0.608204     0.525110    -0.013924
  N     -0.678330     0.438408     0.491406
  S      1.212004     1.995348    -0.542216
  C      1.580630    -0.693524     0.104431
  C      1.000178    -1.897098     0.872055
  C      2.141420    -1.133501    -1.261666
  C      2.778047    -0.195712     0.969930
  H      0.563929    -1.582474     1.822347
  H      0.246744    -2.452449     0.319987
  H      1.810082    -2.598795     1.088894
  H      2.603621    -0.288987    -1.775917
  H      2.904667    -1.903272    -1.113007
  H      1.371159    -1.548469    -1.912904
  H      3.461094    -1.031938     1.146196
  H      3.324366     0.604086     0.472963
  H      2.435299     0.173634     1.940744
  C     -1.794592    -0.368375    -0.165467
  C     -2.876053     0.617860    -0.671427
  C     -1.309101    -1.120180    -1.412946
  C     -2.426486    -1.329473     0.851361
  H     -3.401645     1.126517     0.137100
  H     -2.442517     1.369763    -1.335232
  H     -3.621930     0.055860    -1.238594
  H     -0.612675    -1.922224    -1.194641
  H     -2.174402    -1.573964    -1.901185
  H     -0.843428    -0.435699    -2.125459
  H     -3.290263    -1.829434     0.403248
  H     -1.722993    -2.094201     1.178164
  H     -2.778265    -0.791936     1.735587

33
trans17 SCF Done: -846.836776623 A.U.
  C     -0.497190    -1.711329     0.996286
  H      0.450795    -1.770290     1.518479
  H     -0.638165    -2.613030     0.399771
  H     -1.270336    -1.676697     1.767878
  C      0.523052     0.338430     0.159665
  N     -0.573959    -0.473976     0.201116
  S      0.450992     1.999907     0.397845
  C      1.918129    -0.317203    -0.139289
  C      2.770019    -0.382986     1.145559
  C      1.826126    -1.715472    -0.795248
  C      2.661742     0.580656    -1.162255
  H      2.896535     0.613617     1.572975
  H      2.322579    -1.024219     1.909869
  H      3.759726    -0.787071     0.911654
  H      1.071799    -1.732901    -1.586315
  H      2.790304    -1.956032    -1.249789
  H      1.605543    -2.518052    -0.093707
  H      3.628107     0.125156    -1.397405
  H      2.091985     0.671425    -2.091420
  H      2.834146     1.581543    -0.772048
  C     -1.981729    -0.045012    -0.161980
  C     -2.688011     0.642459     1.018040
  C     -1.972387     0.861670    -1.404353
  C     -2.764823    -1.316436    -0.558544
  H     -2.718772    -0.006571     1.897844
  H     -2.181067     1.567775     1.287352
  H     -3.720957     0.874441     0.742171
  H     -1.382165     0.408482    -2.205891
  H     -2.998905     0.976033    -1.760875
  H     -1.574494     1.851695    -1.200796
  H     -3.746022    -1.016529    -0.931635
  H     -2.253562    -1.862324    -1.356289
  H     -2.934798    -1.995780     0.277571

33
TSa SCF Done: -846.824895549 A.U.
  C     -0.922290     0.578089     1.943390
  H     -0.040505     0.502168     2.584095
  H     -1.735184     0.051961     2.444408
  H     -1.184585     1.640201     1.851359
  C      0.560531     0.444263     0.070681
  N     -0.637619    -0.069704     0.656791
  S      0.712752     2.012823    -0.417906
  C      1.758446    -0.535107     0.011840
  C      1.380481    -1.948536     0.487257
  C      2.321187    -0.613438    -1.424708
  C      2.866119     0.010715     0.950917
  H      1.009504    -1.944285     1.513319
  H      0.610635    -2.400425    -0.139033
  H      2.267295    -2.588481     0.444631
  H      2.645277     0.367246    -1.775612
  H      3.181482    -1.288975    -1.442248
  H      1.574095    -0.998659    -2.122769
  H      3.714629    -0.679994     0.951071
  H      3.214398     0.990296     0.620446
  H      2.504534     0.101852     1.979084
  C     -1.830302    -0.295351    -0.241794
  C     -2.721001     0.953768    -0.381702
  C     -1.356253    -0.728448    -1.637885
  C     -2.643967    -1.449927     0.369473
  H     -3.155278     1.250785     0.575936
  H     -2.155653     1.798349    -0.778690
  H     -3.548299     0.741305    -1.065408
  H     -0.706044    -1.603540    -1.585938
  H     -2.225336    -0.995502    -2.243805
  H     -0.825514     0.070444    -2.157674
  H     -3.500222    -1.682615    -0.270411
  H     -2.026452    -2.346236     0.464169
  H     -3.037173    -1.199300     1.357216

19
cis18 SCF Done: -440.396952035 A.U.
  C      1.878824     0.002687     1.527224
  H      2.505680    -0.882733     1.659603
  H      1.091986     0.003844     2.279486
  H      2.505416     0.888739     1.656598
  C      2.059526    -0.001557    -0.901381
  N      1.261452     0.000314     0.197075
  O      3.281364    -0.001472    -0.868212
  C     -0.168888     0.000095     0.069156
  C     -0.862738     1.209808     0.012710
  C     -0.862651    -1.209790     0.015714
  C     -2.252187     1.207649    -0.099996
  H     -0.309036     2.141018     0.054237
  C     -2.252114    -1.208000    -0.097010
  H     -0.308905    -2.140864     0.059597
  C     -2.947473    -0.000272    -0.153874
  H     -2.789930     2.147847    -0.148179
  H     -2.789792    -2.148352    -0.142833
  H     -4.028034    -0.000410    -0.242617
  H      1.487753    -0.003232    -1.844978

19
trans18 SCF Done: -440.396246018 A.U.
  C      0.587428    -1.070111     0.436377
  H     -0.051521    -1.876806     0.763225
  C      1.966460    -1.249348     0.383901
  H      2.385833    -2.204838     0.678930
  C      2.805748    -0.216787    -0.033903
  H      3.879133    -0.363556    -0.070223
  C      2.249131     1.006095    -0.400094
  H      2.886567     1.820281    -0.726685
  C      0.869247     1.195723    -0.356108
  H      0.457170     2.151471    -0.652937
  C      0.026329     0.157411     0.059421
  C     -1.869605     1.721435     0.438411
  H     -1.777688     2.394561    -0.418667
  H     -1.309309     2.134649     1.278494
  H     -2.921781     1.665503     0.717701
  C     -2.301209    -0.592559    -0.188211
  N     -1.382430     0.374073     0.131406
  O     -2.067357    -1.728913    -0.556789
  H     -3.333707    -0.219628    -0.074130

19
TS18 SCF Done: -440.368237740 A.U.
  C      0.584385    -1.151141     0.157008
  H     -0.096436    -1.982853     0.293068
  C      1.949040    -1.392845     0.049746
  H      2.307705    -2.415908     0.079210
  C      2.853156    -0.337349    -0.076952
  H      3.917066    -0.529834    -0.150503
  C      2.366350     0.966952    -0.102352
  H      3.053064     1.800962    -0.199603
  C      0.998617     1.224285    -0.015028
  H      0.654707     2.249008    -0.050325
  C      0.086788     0.165430     0.123495
  C     -1.826485     1.742198     0.088422
  H     -1.612454     2.168089    -0.902666
  H     -1.398539     2.391109     0.853851
  H     -2.906877     1.724499     0.240767
  C     -2.119214    -0.576075    -0.438023
  N     -1.304618     0.383021     0.257445
  O     -2.751028    -1.435699     0.106986
  H     -2.133506    -0.449362    -1.539700

21
cis19 SCF Done: -644.961637166 A.U.
  C     -0.991772     2.473930     0.000198
  H     -1.554493     2.764298    -0.889080
  H     -0.027125     2.975625     0.000361
  H     -1.554466     2.763701     0.889688
  C     -1.821682     0.222268    -0.000668
  N     -0.749041     1.018781    -0.000334
  O     -2.990655     0.500719     0.000052
  C      0.607284     0.522355    -0.000202
  C      1.257864     0.305322     1.212913
  C      1.258122     0.305360    -1.213186
  C      2.576403    -0.144228     1.208979
  H      0.729402     0.476166     2.143298
  C      2.576657    -0.144199    -1.208980
  H      0.729864     0.476250    -2.143677
  C      3.234881    -0.368020     0.000067
  H      3.085482    -0.323640     2.148780
  H      3.085946    -0.323576    -2.148674
  H      4.259448    -0.722098     0.000167
  N     -1.444691    -1.287264     0.000073
  O     -1.353163    -1.827446     1.088689
  O     -1.354239    -1.828781    -1.087962

21
trans19 SCF Done: -644.959394754 A.U.
  C      1.572910    -1.054141     0.535462
  H      0.954093    -1.843525     0.942377
  C      2.948614    -1.227019     0.405896
  H      3.399929    -2.161797     0.717813
  C      3.741710    -0.204729    -0.114308
  H      4.812497    -0.343102    -0.209911
  C      3.153906     0.994876    -0.512417
  H      3.763379     1.792130    -0.922069
  C      1.776970     1.173262    -0.396770
  H      1.315717     2.099056    -0.718941
  C      0.993273     0.146928     0.129806
  C     -0.890616     1.587294     0.936548
  H     -1.068362     2.382198     0.210304
  H     -0.120033     1.898499     1.638244
  H     -1.802281     1.400200     1.502630
  C     -1.263991    -0.524026    -0.301253
  N     -0.427438     0.351350     0.276938
  O     -1.060088    -1.529353    -0.922175
  N     -2.757579    -0.116688    -0.108293
  O     -3.205184     0.700208    -0.895914
  O     -3.379287    -0.698475     0.763245

21
TS19 SCF Done: -644.932187693 A.U.
  C      1.288768    -0.932237     0.750209
  H      0.695425    -1.616399     1.345516
  C      2.573611    -1.289375     0.359751
  H      2.963970    -2.259263     0.646133
  C      3.362354    -0.404993    -0.377460
  H      4.367430    -0.683590    -0.671532
  C      2.845515     0.838277    -0.730032
  H      3.445682     1.534225    -1.305288
  C      1.549610     1.201636    -0.363318
  H      1.162230     2.165433    -0.664966
  C      0.767964     0.316678     0.385135
  C     -1.037539     2.050607     0.640855
  H     -1.171805     2.325276    -0.410781
  H     -0.316965     2.722141     1.108427
  H     -1.990592     2.154813     1.159237
  C     -1.517852    -0.321536     0.680644
  N     -0.550355     0.671856     0.813938
  O     -2.014415    -1.025984     1.490428
  N     -1.990451    -0.481837    -0.805274
  O     -1.453006    -1.349133    -1.469224
  O     -2.828119     0.321729    -1.188965

27
cis20 SCF Done: -574.427801150 A.U.
  C     -0.448584     2.561026     0.059459
  H     -1.364495     2.993673    -0.339258
  H      0.404896     2.997334    -0.458488
  H     -0.382642     2.807178     1.125167
  C     -1.664730     0.463891     0.137734
  N     -0.454753     1.108534    -0.160060
  O     -2.566768     1.044941     0.738440
  C      0.800092     0.442979     0.011666
  C      1.005263    -0.466153     1.054981
  C      1.851750     0.718193    -0.869420
  C      2.237869    -1.099766     1.201620
  H      0.198736    -0.680657     1.745858
  C      3.086953     0.096529    -0.708320
  H      1.691536     1.411388    -1.687475
  C      3.284924    -0.819987     0.324814
  H      2.381447    -1.805097     2.012870
  H      3.892071     0.319123    -1.399941
  H      4.244530    -1.309781     0.444826
  N     -1.782043    -0.834025    -0.292067
  C     -2.907253    -1.622973     0.187668
  H     -3.747351    -1.599346    -0.517938
  H     -2.587795    -2.661620     0.314015
  H     -3.252638    -1.236143     1.144155
  C     -1.035060    -1.411112    -1.403465
  H     -0.288113    -2.135123    -1.060162
  H     -1.735159    -1.922563    -2.071654
  H     -0.530663    -0.635222    -1.975022

27
trans20 SCF Done: -574.423750377 A.U.
  C     -1.374527    -1.089229    -0.379841
  H     -0.590498    -1.804977    -0.584982
  C     -2.701199    -1.470215    -0.525788
  H     -2.925502    -2.480236    -0.851716
  C     -3.739785    -0.573044    -0.264307
  H     -4.773663    -0.876169    -0.382193
  C     -3.420628     0.715724     0.147906
  H     -4.208188     1.431962     0.356500
  C     -2.090597     1.109294     0.305042
  H     -1.885292     2.119123     0.631427
  C     -1.043548     0.211022     0.046032
  C      0.596368     2.032864     0.376033
  H      0.188491     2.361343     1.338777
  H      0.177051     2.656609    -0.417947
  H      1.671953     2.185566     0.406012
  C      1.312048    -0.334549     0.441046
  N      0.305363     0.618202     0.133757
  O      1.116185    -1.285701     1.185618
  N      2.528560    -0.090828    -0.142903
  C      2.699360     0.609882    -1.411560
  H      3.365774     1.472151    -1.301264
  H      3.140102    -0.071644    -2.147691
  H      1.739557     0.948223    -1.795419
  C      3.668329    -0.890231     0.287395
  H      3.761871    -1.808853    -0.304948
  H      4.581519    -0.301764     0.166938
  H      3.554961    -1.166443     1.333825

27
TS20 SCF Done: -574.421309176 A.U.
  C      1.274678    -1.159363    -0.023257
  H      0.483555    -1.893057     0.055406
  C      2.564073    -1.576264    -0.327404
  H      2.746501    -2.632263    -0.496519
  C      3.617608    -0.663442    -0.412174
  H      4.621177    -0.997253    -0.648245
  C      3.351258     0.682949    -0.181998
  H      4.152046     1.412898    -0.237534
  C      2.063134     1.119516     0.125068
  H      1.898406     2.173670     0.301370
  C      0.997089     0.203856     0.207293
  C     -0.595353     2.065995     0.609822
  H     -0.321562     2.629275    -0.290028
  H     -0.064715     2.493738     1.466544
  H     -1.663176     2.192607     0.782992
  C     -1.382009    -0.283807     0.585166
  N     -0.299984     0.644032     0.481002
  N     -2.359392    -0.127020    -0.351888
  C     -2.191410     0.595540    -1.607844
  H     -2.512026    -0.044552    -2.435284
  H     -2.796864     1.508437    -1.624156
  H     -1.147715     0.855543    -1.766284
  C     -3.606956    -0.867728    -0.207117
  H     -4.438535    -0.239769    -0.538082
  H     -3.595200    -1.781945    -0.811632
  H     -3.753409    -1.142706     0.835150
  O     -1.443191    -1.107154     1.487146

23
cis21 SCF Done: -554.978274506 A.U.
  C     -0.852451     2.373916    -0.001522
  H     -1.403544     2.696779    -0.888402
  H      0.130526     2.842014    -0.002265
  H     -1.402877     2.698180     0.885265
  C     -1.787905     0.141147     0.000410
  N     -0.669499     0.919693    -0.000460
  O     -2.926202     0.577225    -0.000144
  C      0.659754     0.376343    -0.000223
  C      1.311384     0.133147     1.208713
  C      1.310547     0.129962    -1.208954
  C      2.615041    -0.359698     1.207598
  H      0.789950     0.326028     2.139513
  C      2.614199    -0.362909    -1.207441
  H      0.788480     0.320392    -2.139904
  C      3.268026    -0.607641     0.000176
  H      3.119513    -0.550699     2.148299
  H      3.118010    -0.556401    -2.147986
  H      4.282201    -0.991307     0.000333
  O     -1.483732    -1.178554     0.000845
  C     -2.609629    -2.072298     0.001110
  H     -3.224113    -1.925359    -0.889455
  H     -2.181912    -3.073790     0.001368
  H     -3.224055    -1.924878     0.891636

23
trans21 SCF Done: -554.978452044 A.U.
  C      1.279934    -1.008121     0.619000
  H      0.595369    -1.687981     1.107009
  C      2.625235    -1.338232     0.484280
  H      2.982242    -2.282782     0.879648
  C      3.512374    -0.462678    -0.142631
  H      4.560216    -0.722848    -0.240458
  C      3.039318     0.748884    -0.641852
  H      3.716179     1.437204    -1.135819
  C      1.690987     1.081278    -0.521880
  H      1.328714     2.018448    -0.927570
  C      0.804013     0.205309     0.111926
  C     -0.886521     1.965535     0.628924
  H     -1.129637     2.571654    -0.248852
  H     -0.024752     2.397462     1.135238
  H     -1.735507     1.985169     1.309871
  C     -1.559203    -0.301585    -0.090980
  N     -0.566689     0.577720     0.266818
  O     -1.397076    -1.444236    -0.472643
  O     -2.781415     0.274194     0.032126
  C     -3.897397    -0.573070    -0.296907
  H     -4.781539     0.044079    -0.144114
  H     -3.840898    -0.902228    -1.335989
  H     -3.928072    -1.445808     0.358176

23
TS211 SCF Done: -554.960334419 A.U.
  C      0.907205    -1.123189    -0.114643
  H      0.032922    -1.760869    -0.184122
  C      2.165757    -1.701425    -0.014306
  H      2.249739    -2.782628     0.005904
  C      3.313666    -0.908949     0.051873
  H      4.294135    -1.364365     0.126096
  C      3.174881     0.475691     0.023176
  H      4.052633     1.110728     0.078539
  C      1.916511     1.070789    -0.064234
  H      1.844335     2.149853    -0.068650
  C      0.761637     0.276539    -0.139953
  C     -0.694580     2.294807    -0.189198
  H     -0.112784     2.785754    -0.971164
  H     -0.401807     2.695337     0.789680
  H     -1.745841     2.529290    -0.364065
  C     -1.611862     0.113408     0.269031
  N     -0.515807     0.845506    -0.278705
  O     -1.858855     0.009610     1.444540
  O     -2.352193    -0.417314    -0.708009
  C     -3.517788    -1.162013    -0.283179
  H     -3.988697    -1.508871    -1.200720
  H     -3.221219    -2.008140     0.339044
  H     -4.196949    -0.516957     0.276743

33
cis22 SCF Done: -523.878276572 A.U.
  C      1.204005     1.967824     0.627452
  H      1.588967     2.532560    -0.226618
  H      2.003216     1.835451     1.358344
  H      0.418939     2.562522     1.093789
  C     -0.633178     0.737987    -0.271426
  C     -1.756388    -0.290041     0.083091
  C     -2.904364     0.584083     0.658938
  H     -2.579411     1.122488     1.554610
  H     -3.744126    -0.058956     0.938251
  H     -3.248203     1.315302    -0.071732
  C     -2.281547    -0.978365    -1.190757
  H     -2.534640    -0.233123    -1.948627
  H     -3.187097    -1.546895    -0.957411
  H     -1.557373    -1.671338    -1.621686
  N      0.654512     0.650399     0.277111
  O     -0.969457     1.755081    -0.863702
  C      1.676833    -0.410909    -0.058812
  C      2.145513    -1.106138     1.228858
  C      1.135919    -1.434105    -1.068735
  C      2.896090     0.248223    -0.748108
  H      2.535356    -0.376651     1.943923
  H      1.329820    -1.646256     1.709561
  H      2.946720    -1.818252     1.009017
  H      0.782155    -0.937681    -1.976000
  H      1.945967    -2.110013    -1.352499
  H      0.334283    -2.049151    -0.673478
  H      3.589254    -0.536108    -1.061914
  H      2.592056     0.805429    -1.637903
  H      3.446634     0.920078    -0.088874
  C     -1.399811    -1.313747     1.172413
  H     -0.985393    -0.818536     2.053422
  H     -2.309466    -1.839315     1.478466
  H     -0.692009    -2.073875     0.849702

33
trans22 SCF Done: -523.891260947 A.U.
  C     -0.434403     1.844219     0.366184
  H     -1.111463     2.075450     1.193838
  H     -0.673559     2.500719    -0.473161
  H      0.562620     2.081442     0.713148
  C      0.516290    -0.437583     0.207786
  N     -0.543885     0.426524     0.012516
  O      0.335092    -1.607187     0.531396
  C     -1.947962    -0.122739    -0.069421
  C     -2.003408    -1.307328    -1.052945
  C     -2.441261    -0.543347     1.325121
  C     -2.876775     0.967999    -0.639739
  H     -1.566565    -1.022001    -2.014671
  H     -1.477342    -2.181023    -0.678423
  H     -3.048186    -1.579984    -1.224402
  H     -2.414743     0.300767     2.021351
  H     -3.475473    -0.896420     1.269991
  H     -1.818669    -1.343977     1.723815
  H     -3.869862     0.537284    -0.785035
  H     -2.993475     1.825146     0.025192
  H     -2.521138     1.324220    -1.610602
  C      1.983696     0.029870    -0.076587
  C      2.100819     1.071905    -1.207931
  C      2.636521     0.537339     1.227627
  C      2.760800    -1.226104    -0.530729
  H      1.539293     0.752659    -2.090418
  H      1.753990     2.066987    -0.932618
  H      3.150845     1.170511    -1.498918
  H      2.563759    -0.219644     2.013102
  H      3.697605     0.741768     1.053460
  H      2.184549     1.457073     1.605837
  H      3.803151    -0.956627    -0.725240
  H      2.736770    -2.006776     0.228732
  H      2.338462    -1.641122    -1.449944

33
TS22 SCF Done: -523.876741437 A.U.
  C     -1.028858     1.897683     0.773002
  H     -0.205886     2.400728     1.286634
  H     -1.870770     1.863040     1.465174
  H     -1.306747     2.501690    -0.097679
  C      0.574335     0.550169    -0.370143
  N     -0.612595     0.524758     0.444375
  C      1.820683    -0.226490     0.126543
  C      1.589146    -1.048937     1.401155
  C      2.362772    -1.117981    -1.006393
  C      2.868822     0.872702     0.440919
  H      1.204327    -0.427517     2.211493
  H      0.885659    -1.868048     1.250662
  H      2.539068    -1.487457     1.723707
  H      2.502278    -0.539731    -1.922115
  H      3.329441    -1.539571    -0.715098
  H      1.688235    -1.949577    -1.222818
  H      3.795920     0.405910     0.786284
  H      3.086409     1.469542    -0.446286
  H      2.517596     1.543864     1.230720
  C     -1.727723    -0.371617    -0.041486
  C     -2.649943     0.357536    -1.040683
  C     -1.154941    -1.607931    -0.751392
  C     -2.528881    -0.830205     1.186175
  H     -3.196998     1.178459    -0.572374
  H     -2.074114     0.759990    -1.877670
  H     -3.389691    -0.342902    -1.438681
  H     -0.493599    -2.182132    -0.103733
  H     -1.978144    -2.263654    -1.044474
  H     -0.612902    -1.339203    -1.661390
  H     -3.355586    -1.478510     0.880355
  H     -1.887201    -1.384875     1.875037
  H     -2.958959     0.015335     1.728251
  O      0.664670     1.267718    -1.344100

22
cis23 SCF Done: -1100.49582808 A.U.
  C      1.756618     0.448529     1.191194
  H      1.261233     0.700026     2.121458
  C      3.078107     0.009866     1.178365
  H      3.623006    -0.078990     2.111093
  C      3.695038    -0.318834    -0.028998
  H      4.723167    -0.662346    -0.035768
  C      2.990031    -0.207816    -1.226443
  H      3.466597    -0.462581    -2.166009
  C      1.667468     0.231561    -1.221657
  H      1.106575     0.320381    -2.143976
  C      1.058122     0.547846    -0.010275
  C     -0.396948     2.541673    -0.039306
  H     -0.904112     2.862752    -0.952299
  H      0.609494     2.952340    -0.011101
  H     -0.970902     2.899224     0.818398
  C     -1.417285     0.337749    -0.001767
  N     -0.292566     1.074701    -0.004553
  S     -2.959822     0.952314    -0.057736
  C     -1.215450    -1.196149     0.053624
  F     -0.453725    -1.562894     1.111252
  F     -2.367463    -1.862059     0.160262
  F     -0.601495    -1.648078    -1.066467

22
trans23 SCF Done: -1100.49349403 A.U.
  C      2.035189     0.200719     1.219017
  H      1.503532     0.285377     2.159673
  C      3.405298    -0.048700     1.187813
  H      3.952859    -0.155004     2.117246
  C      4.067912    -0.166103    -0.034034
  H      5.133947    -0.361920    -0.055215
  C      3.360071    -0.034169    -1.228297
  H      3.872517    -0.127759    -2.178869
  C      1.989220     0.214332    -1.205034
  H      1.423754     0.307421    -2.124854
  C      1.339303     0.326633     0.020314
  C     -0.365733     2.087811     0.019771
  H     -0.345681     2.454418    -1.009422
  H      0.412270     2.592534     0.590735
  H     -1.326044     2.316994     0.469545
  C     -0.965885    -0.366198     0.014042
  N     -0.073066     0.639954     0.050210
  C     -2.448280     0.071597    -0.010293
  F     -2.786875     0.700862     1.145626
  F     -3.294886    -0.944234    -0.161576
  F     -2.689900     0.939109    -1.026928
  S     -0.604582    -1.985556     0.010363

22
TS23 SCF Done: -1100.46680857 A.U.
  C     -1.411546    -1.041309    -0.292309
  H     -0.546111    -1.646930    -0.528368
  C     -2.678304    -1.597131    -0.425331
  H     -2.768937    -2.621430    -0.769904
  C     -3.820662    -0.856647    -0.121110
  H     -4.806129    -1.294555    -0.226807
  C     -3.670798     0.456066     0.316599
  H     -4.544377     1.053494     0.553959
  C     -2.407058     1.029387     0.450352
  H     -2.331974     2.054945     0.783512
  C     -1.256139     0.283112     0.152892
  C      0.168446     2.285385     0.571146
  H     -0.329522     2.537201     1.508507
  H     -0.248993     2.885684    -0.245653
  H      1.225378     2.523067     0.683634
  C      1.116686     0.282140    -0.398550
  N      0.031909     0.843172     0.318818
  S      1.466655     0.533798    -1.958170
  C      2.025460    -0.554078     0.522919
  F      2.591596     0.264159     1.443305
  F      3.014533    -1.189315    -0.116599
  F      1.312128    -1.481065     1.193346

31
cis24 SCF Done: -1814.07438327 A.U.
  C      2.534900     0.440558     1.165996
  H      1.959521     0.911415     1.952917
  C      3.677717    -0.296640     1.468915
  H      3.987046    -0.403973     2.502266
  C      4.421063    -0.883529     0.447690
  H      5.309523    -1.458214     0.683382
  C      4.026271    -0.721355    -0.881403
  H      4.608080    -1.167153    -1.679994
  C      2.882942     0.008575    -1.190058
  H      2.572501     0.138538    -2.218445
  C      2.125035     0.566054    -0.160981
  C      1.416837     2.779336    -0.829779
  H      0.607789     3.294581    -1.346257
  H      2.274266     2.679510    -1.494272
  H      1.709177     3.361249     0.049042
  C     -0.251262     1.272557     0.114512
  N      0.987022     1.417684    -0.458695
  S     -1.035765     2.561994     0.794412
  C     -0.973655    -0.148931    -0.020372
  C     -0.919375    -0.638206    -1.515752
  C     -0.350699    -1.243735     0.927536
  C     -2.516780    -0.043233     0.367130
  F      0.741575    -1.807804     0.394372
  F     -0.013766    -0.690468     2.103733
  F     -1.203023    -2.246555     1.193415
  F      0.324362    -0.731981    -1.995784
  F     -1.476889    -1.851872    -1.666373
  F     -1.584127     0.227589    -2.300915
  F     -3.176123    -1.180623     0.072631
  F     -2.659377     0.155236     1.684823
  F     -3.152940     0.924215    -0.298009

31
trans24 SCF Done: -1814.07283545 A.U.
  C     -3.206653     0.119678     1.188311
  H     -2.595185     0.197189     2.079960
  C     -4.566306     0.420847     1.220304
  H     -5.025680     0.729999     2.152228
  C     -5.332201     0.324554     0.058637
  H     -6.389721     0.561396     0.085717
  C     -4.738477    -0.078197    -1.137671
  H     -5.331263    -0.151995    -2.042202
  C     -3.379550    -0.380995    -1.177231
  H     -2.902307    -0.680116    -2.103079
  C     -2.623906    -0.268646    -0.014163
  C     -1.092744    -2.116191     0.042904
  H     -1.548064    -2.540798    -0.854481
  H     -1.640061    -2.469992     0.917463
  H     -0.077663    -2.465239     0.115844
  C     -0.308893     0.336126    -0.234711
  N     -1.220805    -0.646621    -0.018247
  C      1.233534     0.020383    -0.005003
  C      1.452146    -0.341114     1.516850
  C      1.753973    -1.138278    -0.970241
  C      2.151915     1.291844    -0.297730
  F      2.889213    -0.844427    -1.610587
  F      0.836670    -1.395734    -1.919707
  F      1.987671    -2.284657    -0.298498
  F      3.445503     0.997640    -0.043289
  F      2.075464     1.649432    -1.584973
  F      1.864355     2.343834     0.467792
  F      1.068958     0.690977     2.283188
  F      2.734497    -0.616622     1.795967
  F      0.731553    -1.401715     1.914682
  S     -0.794151     1.872331    -0.650402

31
TS241 SCF Done: -1814.06343502 A.U.
  C      2.477400     0.936360    -0.461186
  H      1.603861     1.464532    -0.816825
  C      3.693438     1.609517    -0.423141
  H      3.731854     2.642054    -0.752398
  C      4.849680     0.973700     0.026131
  H      5.795753     1.501284     0.051147
  C      4.765503    -0.353341     0.438769
  H      5.651602    -0.872152     0.788105
  C      3.553448    -1.039878     0.408359
  H      3.531632    -2.069251     0.736248
  C      2.386174    -0.400649    -0.039787
  C      1.154041    -2.554523     0.084213
  H      0.133033    -2.921785     0.018519
  H      1.545110    -2.840604     1.061359
  H      1.751037    -3.017527    -0.709239
  C      0.066181    -0.573776    -0.792417
  N      1.148380    -1.085788    -0.032746
  C     -1.107094     0.081256     0.053435
  C     -0.779578     0.069751     1.595544
  C     -1.397702     1.571050    -0.368368
  C     -2.415566    -0.769774    -0.177452
  F     -0.431891     2.385717     0.091046
  F     -1.460361     1.733190    -1.691322
  F     -2.566220     1.996038     0.142080
  F     -3.337718    -0.555010     0.770575
  F     -2.130424    -2.085709    -0.162066
  F     -1.710871     0.733450     2.304135
  F      0.392514     0.645867     1.872082
  F     -0.752526    -1.193838     2.055330
  F     -2.978931    -0.487443    -1.358065
  S     -0.029390    -0.758410    -2.401653

41
cis25 SCF Done: -1280.97599804 A.U.
  C     -1.324745     1.157771    -1.708300
  H     -0.375903     1.620563    -1.949008
  C     -2.111729     0.594270    -2.709600
  H     -1.769636     0.622416    -3.738084
  C     -3.336861     0.007918    -2.393840
  H     -3.948638    -0.429042    -3.174884
  C     -3.771580    -0.014207    -1.068762
  H     -4.718656    -0.475883    -0.813606
  C     -2.982512     0.535787    -0.062599
  H     -3.300733     0.490516     0.971761
  C     -1.755796     1.120818    -0.381036
  C     -1.499298     2.862041     1.355891
  H     -1.193096     2.851732     2.401799
  H     -2.585248     2.818997     1.292918
  H     -1.150889     3.794073     0.901712
  C      0.376616     1.377806     0.799870
  N     -0.944783     1.700106     0.654135
  S      1.497498     2.417311     1.500095
  N      0.714417     0.094625     0.363660
  C      2.017309    -0.186992    -0.154262
  C      2.760437    -1.254209     0.354962
  C      2.534982     0.580530    -1.201055
  C      4.011526    -1.549281    -0.181590
  H      2.359363    -1.847390     1.167453
  C      3.790283     0.288817    -1.724090
  H      1.960652     1.411741    -1.589578
  C      4.533275    -0.779635    -1.220204
  H      4.582843    -2.377568     0.222544
  H      4.185823     0.893956    -2.532278
  H      5.509255    -1.008461    -1.632876
  C     -0.144265    -1.015827     0.656274
  C     -0.403592    -1.974201    -0.325970
  C     -0.708253    -1.148843     1.927261
  C     -1.229079    -3.056263    -0.037560
  H      0.034254    -1.860275    -1.309718
  C     -1.545025    -2.227003     2.204718
  H     -0.490700    -0.410058     2.689458
  C     -1.808096    -3.184592     1.225577
  H     -1.431208    -3.793335    -0.806536
  H     -1.980289    -2.324941     3.193139
  H     -2.456174    -4.025348     1.445605

41
trans25 SCF Done: -1280.97076134 A.U.
  C      3.272103    -0.571117    -0.621963
  H      2.677470    -1.341332    -1.098603
  C      4.621401    -0.415262    -0.933893
  H      5.084489    -1.071815    -1.661914
  C      5.372252     0.580958    -0.311179
  H      6.421443     0.702832    -0.555905
  C      4.772101     1.421850     0.626775
  H      5.351777     2.201042     1.108738
  C      3.423270     1.271562     0.938572
  H      2.940275     1.928825     1.652223
  C      2.676738     0.278625     0.307384
  C      1.062215    -0.708548     1.878518
  H      0.098855    -0.450587     2.313901
  H      1.850504    -0.472969     2.594077
  H      1.084703    -1.782119     1.670061
  C      0.301107     0.623231    -0.095017
  N      1.295110     0.082676     0.662707
  N     -0.965388     0.059436     0.121659
  C     -2.136635     0.878734     0.022231
  C     -3.149729     0.564697    -0.885001
  C     -2.274684     1.984080     0.864938
  C     -4.294857     1.355374    -0.946644
  H     -3.037188    -0.289990    -1.540660
  C     -3.414448     2.778276     0.789204
  H     -1.483810     2.222067     1.566253
  C     -4.431189     2.465259    -0.113933
  H     -5.076209     1.108665    -1.656864
  H     -3.511747     3.638340     1.442325
  H     -5.321217     3.081870    -0.168018
  C     -1.127299    -1.360365     0.048437
  C     -2.045056    -2.001546     0.886969
  C     -0.378216    -2.111618    -0.861443
  C     -2.205431    -3.381655     0.815861
  H     -2.628293    -1.414896     1.586693
  C     -0.530803    -3.495713    -0.913529
  H      0.310952    -1.610274    -1.530073
  C     -1.444341    -4.136771    -0.078346
  H     -2.919896    -3.870003     1.469218
  H      0.055197    -4.070254    -1.622357
  H     -1.566561    -5.212741    -0.125938
  S      0.559387     1.849266    -1.215086

41
TS251 SCF Done: -1280.96228702 A.U.
  C     -2.131787    -1.123522     1.064284
  H     -1.137968    -1.385238     1.403252
  C     -3.209755    -1.286067     1.926058
  H     -3.029832    -1.661286     2.927979
  C     -4.508788    -0.984134     1.515793
  H     -5.346140    -1.114045     2.191249
  C     -4.707806    -0.523251     0.216364
  H     -5.709518    -0.291545    -0.129901
  C     -3.638407    -0.358042    -0.661017
  H     -3.833903    -0.004077    -1.663822
  C     -2.324946    -0.645486    -0.246561
  C     -1.450230    -0.161224    -2.518701
  H     -2.003939     0.771727    -2.648491
  H     -1.985588    -0.980034    -3.013579
  H     -0.480916    -0.043844    -3.001058
  C      0.037434    -0.972822    -0.763861
  N     -1.239501    -0.426230    -1.097815
  S      0.432775    -2.564844    -1.050084
  N      0.865777    -0.047900    -0.219984
  C      0.460396     1.337382    -0.065710
  C      0.771390     2.251886    -1.070710
  C     -0.187056     1.752220     1.095386
  C      0.413021     3.589291    -0.919192
  H      1.287846     1.914748    -1.961440
  C     -0.544793     3.090990     1.240289
  H     -0.426423     1.030983     1.865614
  C     -0.247141     4.010320     0.235228
  H      0.649455     4.300476    -1.702574
  H     -1.059323     3.412818     2.138503
  H     -0.526519     5.051329     0.351576
  C      2.221302    -0.366397     0.165038
  C      3.224128    -0.406943    -0.800959
  C      2.515266    -0.589585     1.507144
  C      4.534487    -0.677705    -0.416883
  H      2.974177    -0.241897    -1.841840
  C      3.828581    -0.861055     1.885821
  H      1.722065    -0.554199     2.244053
  C      4.838285    -0.905407     0.925726
  H      5.317015    -0.714670    -1.166209
  H      4.060376    -1.039530     2.929638
  H      5.859320    -1.117988     1.221764

21
cis26 SCF Done: -818.752671065 A.U.
  C      1.413018     0.350606     1.171649
  H      0.880953     0.618884     2.077329
  C      2.783966     0.099290     1.192310
  H      3.330648     0.174632     2.125457
  C      3.449234    -0.247807     0.016345
  H      4.515550    -0.442808     0.034219
  C      2.743039    -0.343211    -1.182918
  H      3.258590    -0.610938    -2.098278
  C      1.372302    -0.091140    -1.209663
  H      0.810176    -0.161346    -2.133837
  C      0.709842     0.254989    -0.030552
  C     -1.107045     1.932162    -0.245336
  H     -1.658043     2.054507    -1.180490
  H     -0.204283     2.540550    -0.276127
  H     -1.741590     2.266715     0.577276
  C     -1.623724    -0.456788     0.068661
  N     -0.702022     0.534690    -0.055842
  S     -3.298092    -0.175528     0.014464
  N     -1.141697    -1.713204     0.236117
  H     -0.156710    -1.911552     0.327742
  H     -1.803577    -2.459197     0.370387

21
trans26 SCF Done: -818.748027195 A.U.
  C      1.225233     0.197333     1.212282
  H      0.681934     0.314421     2.142687
  C      2.578643    -0.134080     1.210698
  H      3.100305    -0.269606     2.151446
  C      3.257391    -0.297965     0.003285
  H      4.309612    -0.559548     0.003580
  C      2.580399    -0.129826    -1.204647
  H      3.103280    -0.262465    -2.145129
  C      1.227087     0.201237    -1.207035
  H      0.684776     0.320944    -2.137696
  C      0.554485     0.359901     0.002475
  C     -1.100098     2.205332    -0.015132
  H     -1.687426     2.486865    -0.895281
  H     -0.151093     2.734367    -0.056599
  H     -1.625589     2.522684     0.892690
  C     -1.824986    -0.159184     0.002797
  N     -0.828220     0.763014     0.001179
  N     -3.093674     0.328203    -0.007673
  H     -3.843145    -0.339989     0.067707
  H     -3.316769     1.299783     0.141867
  S     -1.549472    -1.833905    -0.009259

21
TS26 SCF Done: -818.735198274 A.U.
  C      0.967681    -1.053362    -0.449899
  H      0.210764    -1.756653    -0.776120
  C      2.269095    -1.494696    -0.250240
  H      2.504357    -2.539582    -0.421604
  C      3.268546    -0.610783     0.162054
  H      4.283538    -0.958801     0.313979
  C      2.936140     0.722725     0.379906
  H      3.694226     1.425158     0.709411
  C      1.630083     1.177044     0.195077
  H      1.404856     2.215865     0.392717
  C      0.626406     0.293866    -0.230404
  C     -1.056558     2.117413    -0.172043
  H     -0.420303     2.801965    -0.735553
  H     -0.974404     2.336241     0.899688
  H     -2.088154     2.284259    -0.483023
  C     -1.754595    -0.200075    -0.240845
  N     -0.689401     0.734464    -0.487920
  S     -2.236704    -0.679293     1.278778
  N     -2.322303    -0.609616    -1.381709
  H     -1.957196    -0.283532    -2.265909
  H     -3.109275    -1.242969    -1.368263

22
cis27 SCF Done: -777.540199058 A.U.
  C      1.586888     0.341783     1.196012
  H      1.139760     0.656733     2.131661
  C      2.834416    -0.275859     1.170908
  H      3.370640    -0.442097     2.098177
  C      3.387723    -0.685312    -0.042772
  H      4.357811    -1.168967    -0.059809
  C      2.693095    -0.474957    -1.232874
  H      3.119922    -0.792889    -2.177121
  C      1.444993     0.145285    -1.213512
  H      0.894128     0.312467    -2.131499
  C      0.893481     0.542376     0.003117
  C     -0.324869     2.700041    -0.045340
  H     -0.240942     3.031773    -1.084640
  H      0.544960     3.045882     0.512060
  H     -1.231723     3.117659     0.388218
  C     -1.589277     0.636824    -0.034686
  N     -0.374195     1.232036     0.027407
  O     -2.651453     1.221344    -0.139935
  C     -1.613590    -0.923888     0.055062
  F     -2.873385    -1.356938     0.158978
  F     -1.079697    -1.494055    -1.049742
  F     -0.935887    -1.392710     1.125775

22
trans27 SCF Done: -777.537667409 A.U.
  C      1.866725    -0.953695     0.712476
  H      1.233706    -1.638891     1.261763
  C      3.234440    -1.186490     0.597284
  H      3.668656    -2.061962     1.066506
  C      4.042889    -0.298568    -0.112844
  H      5.107812    -0.482497    -0.198115
  C      3.477101     0.824579    -0.713471
  H      4.098288     1.516564    -1.270698
  C      2.107101     1.059564    -0.609466
  H      1.662572     1.925716    -1.085267
  C      1.306169     0.169667     0.105521
  C     -0.469822     1.766641     0.772828
  H     -0.558808     2.504041    -0.027753
  H      0.312824     2.078554     1.462194
  H     -1.404849     1.724560     1.324575
  C     -0.980896    -0.481801    -0.230980
  N     -0.102511     0.439564     0.244705
  O     -0.691680    -1.542648    -0.747494
  C     -2.498597    -0.137947    -0.082416
  F     -2.815006     1.044227    -0.663178
  F     -2.868985    -0.062882     1.220096
  F     -3.247103    -1.078405    -0.656894

22
TS271 SCF Done: -777.512345767 A.U.
  C      1.320858    -1.052357     0.281283
  H      0.467929    -1.671868     0.531587
  C      2.581012    -1.636401     0.230667
  H      2.678904    -2.694803     0.445351
  C      3.707867    -0.878271    -0.087293
  H      4.688368    -1.337843    -0.124052
  C      3.550630     0.479406    -0.351299
  H      4.413405     1.089125    -0.596535
  C      2.293485     1.079847    -0.302286
  H      2.208771     2.137657    -0.509920
  C      1.158521     0.316634     0.009333
  C     -0.264356     2.371430     0.053246
  H      0.114560     2.798258    -0.876363
  H      0.262951     2.810278     0.907270
  H     -1.322128     2.626359     0.123854
  C     -1.178273     0.232029     0.689196
  N     -0.125813     0.907232     0.017332
  O     -1.358466     0.183475     1.869275
  C     -2.195974    -0.422728    -0.292900
  F     -2.752973     0.530922    -1.070191
  F     -3.177972    -1.059189     0.353122
  F     -1.580941    -1.306525    -1.100309

31
cis28 SCF Done: -1491.13174022 A.U.
  C      2.589017     0.016772     1.251310
  H      2.073850     0.176646     2.190312
  C      3.708420    -0.809980     1.188691
  H      4.063856    -1.300860     2.087399
  C      4.370023    -0.997922    -0.023243
  H      5.240856    -1.641773    -0.072053
  C      3.916775    -0.348400    -1.171950
  H      4.435611    -0.483043    -2.114129
  C      2.795186     0.474014    -1.115285
  H      2.436880     0.983981    -2.000149
  C      2.117775     0.633316     0.092391
  C      1.439777     2.947925     0.478584
  H      0.677064     3.647814     0.140422
  H      2.370523     3.128171    -0.056396
  H      1.603179     3.092044     1.550447
  C     -0.281366     1.292432     0.536474
  N      1.013066     1.562696     0.184817
  O     -0.954799     2.096973     1.146960
  C     -1.035095    -0.022723     0.004264
  C     -1.024006    -0.059384    -1.556583
  C     -0.446326    -1.350828     0.594182
  C     -2.542365     0.088876     0.485800
  F     -3.130817     1.219849     0.093650
  F     -2.604711     0.004187     1.822699
  F     -3.293220    -0.913074    -0.012841
  F     -1.627084     1.035688    -2.050652
  F     -1.664760    -1.139476    -2.035578
  F      0.216884    -0.085569    -2.057123
  F      0.620746    -1.780060    -0.091825
  F     -0.074221    -1.149769     1.872545
  F     -1.331903    -2.358690     0.594341

31
trans28 SCF Done: -1491.12985507 A.U.
  C     -3.286578     0.658607     0.992760
  H     -2.720825     1.062004     1.824880
  C     -4.628795     0.986874     0.810122
  H     -5.119594     1.652274     1.511156
  C     -5.335364     0.463282    -0.272012
  H     -6.378994     0.720644    -0.413281
  C     -4.699296    -0.387995    -1.175775
  H     -5.245101    -0.790454    -2.021484
  C     -3.357519    -0.718640    -0.998618
  H     -2.847549    -1.369963    -1.699230
  C     -2.661722    -0.191727     0.085719
  C     -1.135932    -1.858170     0.986022
  H     -1.596781    -2.635248     0.371283
  H     -1.656224    -1.810950     1.944217
  H     -0.109291    -2.128274     1.174555
  C     -0.364519     0.237720    -0.306958
  N     -1.277036    -0.562930     0.307669
  O     -0.694619     1.152135    -1.034615
  C      1.208340     0.065555    -0.040156
  C      1.539371     0.376553     1.455426
  C      1.738336    -1.357711    -0.471909
  C      1.944907     1.143532    -0.938970
  F      0.841309    -1.951191    -1.282738
  F      2.899067    -1.319380    -1.134469
  F      1.934323    -2.170124     0.585773
  F      3.274738     1.129979    -0.709526
  F      1.755520     0.861237    -2.236207
  F      1.542344     2.391005    -0.704617
  F      2.848069     0.234942     1.719999
  F      0.874214    -0.422383     2.306350
  F      1.186325     1.636595     1.752903

31
TS28 SCF Done: -1491.11568825 A.U.
  C     -2.517605    -1.003083    -0.190967
  H     -1.620621    -1.602014    -0.275121
  C     -3.745502    -1.650565    -0.127358
  H     -3.772301    -2.733516    -0.174625
  C     -4.929148    -0.924180     0.002905
  H     -5.884282    -1.432955     0.056527
  C     -4.861252     0.464267     0.062447
  H     -5.768766     1.049907     0.160304
  C     -3.636390     1.127020    -0.011667
  H     -3.625097     2.207024     0.028187
  C     -2.445528     0.397963    -0.134900
  C     -1.158825     2.521547    -0.291615
  H     -1.643957     2.969790     0.575638
  H     -1.653681     2.850924    -1.211938
  H     -0.127138     2.865504    -0.304816
  C     -0.137720     0.423226    -0.876649
  N     -1.186044     1.054488    -0.152646
  O     -0.096988     0.310931    -2.064981
  C      1.132093    -0.055089    -0.032162
  C      0.973890     0.224747     1.498716
  C      1.387621    -1.589265    -0.248964
  C      2.362301     0.744842    -0.591834
  F      0.529944    -2.322359     0.484512
  F      1.235877    -1.952110    -1.523398
  F      2.632376    -1.926431     0.127483
  F      2.748070     0.267775    -1.779459
  F      3.415841     0.700737     0.233726
  F      1.989756    -0.304748     2.203491
  F     -0.155354    -0.292709     1.990201
  F      0.967466     1.549671     1.732324
  F      2.039406     2.043273    -0.759271

41
cis29 SCF Done: -958.021921810 A.U.
  C      3.008168     0.479700     0.185425
  H      3.291306     0.228632     1.200620
  C      3.811379     0.103159    -0.887205
  H      4.736214    -0.431671    -0.702301
  C      3.418045     0.390958    -2.194401
  H      4.039680     0.087890    -3.029343
  C      2.221473     1.069318    -2.422195
  H      1.910804     1.301055    -3.434939
  C      1.422951     1.462109    -1.350389
  H      0.494483     1.993181    -1.523820
  C      1.809263     1.158369    -0.042827
  C      1.512910     2.620074     1.929648
  H      1.366551     3.606798     1.476609
  H      2.578560     2.459676     2.091141
  H      0.996077     2.598649     2.887855
  C     -0.369921     1.336314     1.099366
  N      0.995029     1.554226     1.066723
  O     -1.140098     2.091992     1.672859
  N     -0.805530     0.165173     0.447398
  C     -2.154263     0.087467    -0.010763
  C     -2.901624    -1.078586     0.183765
  C     -2.733017     1.167082    -0.688094
  C     -4.205581    -1.163340    -0.299641
  H     -2.461772    -1.917636     0.708255
  C     -4.040351     1.079910    -1.154632
  H     -2.164186     2.076207    -0.834588
  C     -4.784033    -0.086235    -0.968273
  H     -4.771975    -2.074611    -0.141736
  H     -4.477161     1.926399    -1.673084
  H     -5.800510    -0.152669    -1.338996
  C     -0.016733    -1.031066     0.470951
  C      0.212176    -1.735422    -0.713163
  C      0.511596    -1.503094     1.673879
  C      0.971607    -2.900680    -0.693004
  H     -0.198608    -1.358938    -1.641710
  C      1.285009    -2.661984     1.686471
  H      0.319484    -0.959650     2.591502
  C      1.516462    -3.365171     0.505009
  H      1.150984    -3.438422    -1.617241
  H      1.696205    -3.020878     2.623534
  H      2.115054    -4.269031     0.516957

41
trans29 SCF Done: -958.016916898 A.U.
  C     -3.153669     1.766499    -0.034175
  H     -2.477189     2.604848     0.034521
  C     -4.483692     1.959193    -0.402902
  H     -4.833267     2.963871    -0.613998
  C     -5.363120     0.881248    -0.491585
  H     -6.397476     1.040252    -0.774812
  C     -4.900244    -0.403121    -0.210139
  H     -5.571418    -1.252327    -0.277130
  C     -3.569999    -0.607182     0.148253
  H     -3.215675    -1.610714     0.350532
  C     -2.686241     0.475857     0.237420
  C     -1.148256    -0.660017     1.800413
  H     -1.162478    -1.720713     1.537738
  H     -1.949355    -0.459847     2.513127
  H     -0.196351    -0.435515     2.277555
  C     -0.277700     0.790450    -0.046717
  N     -1.336914     0.220937     0.639457
  O     -0.376275     1.790913    -0.738031
  N      0.960121     0.124062     0.121230
  C      2.154579     0.901612    -0.011271
  C      3.158317     0.527815    -0.907969
  C      2.324873     2.041155     0.780242
  C      4.324356     1.284523    -1.003310
  H      3.026919    -0.351466    -1.526568
  C      3.484095     2.802215     0.668027
  H      1.545399     2.330484     1.475031
  C      4.492358     2.425233    -0.219996
  H      5.097626     0.985395    -1.702271
  H      3.603479     3.687134     1.283310
  H      5.398225     3.015233    -0.300403
  C      1.046749    -1.295592    -0.014484
  C      1.937531    -2.014828     0.789449
  C      0.249971    -1.975169    -0.940436
  C      2.025339    -3.397874     0.668917
  H      2.556139    -1.483881     1.503345
  C      0.327344    -3.363302    -1.040749
  H     -0.427540    -1.420100    -1.578338
  C      1.215587    -4.080326    -0.240938
  H      2.720022    -3.945561     1.296113
  H     -0.298520    -3.880790    -1.759344
  H      1.280144    -5.158935    -0.327260

41
TS291 SCF Done: -958.008972228 A.U.
  C      2.052720    -1.353559    -0.953023
  H      1.049473    -1.665882    -1.217297
  C      3.087557    -1.558196    -1.857982
  H      2.865904    -2.020578    -2.814017
  C      4.397061    -1.190871    -1.545635
  H      5.201052    -1.356137    -2.253119
  C      4.651312    -0.618785    -0.300941
  H      5.662667    -0.332921    -0.031678
  C      3.625141    -0.405768     0.616713
  H      3.859529     0.042225     1.572904
  C      2.300792    -0.759979     0.300537
  C      1.531554    -0.247315     2.603177
  H      2.054977     0.704648     2.722805
  H      2.125171    -1.048263     3.059203
  H      0.585412    -0.173001     3.138923
  C     -0.036925    -1.061461     0.916603
  N      1.257446    -0.500997     1.191072
  N     -0.879010    -0.171046     0.291967
  C     -0.490088     1.209490     0.091219
  C     -0.919206     2.165195     1.011915
  C      0.258046     1.589515    -1.021091
  C     -0.580395     3.503786     0.828968
  H     -1.514683     1.855160     1.863059
  C      0.598357     2.929198    -1.197739
  H      0.587711     0.839682    -1.728116
  C      0.181007     3.887748    -0.275119
  H     -0.911239     4.244975     1.547789
  H      1.190231     3.221652    -2.057677
  H      0.445548     4.929597    -0.416711
  C     -2.221240    -0.536930    -0.075081
  C     -3.052779    -1.221480     0.814529
  C     -2.703747    -0.165730    -1.332780
  C     -4.355765    -1.538207     0.437992
  H     -2.678879    -1.513624     1.785540
  C     -4.009624    -0.481654    -1.699006
  H     -2.062109     0.374621    -2.017501
  C     -4.839991    -1.171458    -0.817014
  H     -4.994458    -2.072075     1.132796
  H     -4.374699    -0.189966    -2.677384
  H     -5.855565    -1.419424    -1.104020
  O     -0.340978    -2.194703     1.229471

21
cis30 SCF Done: -495.796004738 A.U.
  C      1.130882     1.047032     0.665787
  H      0.661227     1.862426     1.203701
  C      2.504534     0.836506     0.765702
  H      3.104014     1.495731     1.383684
  C      3.105082    -0.222025     0.084557
  H      4.173216    -0.387590     0.167510
  C      2.324734    -1.062731    -0.709036
  H      2.785489    -1.880603    -1.251820
  C      0.953511    -0.845717    -0.827627
  H      0.345671    -1.483951    -1.457594
  C      0.346576     0.204417    -0.129667
  C     -1.498720     1.779186    -0.663191
  H     -2.407808     1.694200    -1.256650
  H     -0.716007     2.235823    -1.268297
  H     -1.709943     2.422852     0.197437
  C     -2.028276    -0.439570     0.185158
  N     -1.055981     0.442431    -0.255435
  O     -3.223877    -0.172555     0.105443
  N     -1.589918    -1.647918     0.684607
  H     -0.650579    -1.747893     1.038589
  H     -2.302914    -2.174734     1.165592

21
trans30 SCF Done: -495.791841031 A.U.
  C      0.961713    -0.966123     0.661190
  H      0.330290    -1.694859     1.151229
  C      2.335458    -1.169761     0.569253
  H      2.771273    -2.063590     1.001858
  C      3.150311    -0.231203    -0.064999
  H      4.220532    -0.391828    -0.129769
  C      2.576648     0.911972    -0.617645
  H      3.197232     1.645097    -1.121073
  C      1.199376     1.113773    -0.541886
  H      0.755611     1.993722    -0.993518
  C      0.385036     0.179000     0.104241
  C     -1.482083     1.739662     0.636177
  H     -1.965870     2.285987    -0.179588
  H     -0.628297     2.315612     0.985493
  H     -2.178663     1.661696     1.477582
  C     -1.911304    -0.547715    -0.238402
  N     -1.021071     0.413980     0.214643
  O     -1.558025    -1.620640    -0.713021
  N     -3.246654    -0.198722    -0.168585
  H     -3.877395    -0.967212    -0.340118
  H     -3.577362     0.496048     0.482086

21
TS301 SCF Done: -495.781197886 A.U.
  C      0.765863    -1.126306    -0.189051
  H      0.024449    -1.907934    -0.309971
  C      2.106197    -1.470285    -0.073664
  H      2.386451    -2.517876    -0.099461
  C      3.087449    -0.486810     0.070276
  H      4.132699    -0.759338     0.157286
  C      2.696878     0.848333     0.105055
  H      3.440773     1.628949     0.224121
  C      1.352599     1.207393     0.002131
  H      1.086006     2.254446     0.049008
  C      0.364121     0.222751    -0.154482
  C     -1.416535     1.945014    -0.153746
  H     -0.908103     2.578319    -0.883093
  H     -1.217744     2.324685     0.856551
  H     -2.488393     2.011924    -0.346185
  C     -1.960158    -0.385245     0.216543
  N     -0.994324     0.553717    -0.326059
  O     -2.123699    -0.563281     1.406540
  N     -2.663555    -1.003169    -0.759089
  H     -3.387013    -1.663120    -0.514638
  H     -2.452865    -0.826710    -1.728269

45
cis31 SCF Done: -1079.17304770 A.U.
  N     -1.929768     0.233794     0.539995
  C     -0.870069     0.935245    -0.022888
  C     -2.802180     1.006554     1.436366
  H     -3.356324     0.307368     2.065164
  H     -3.507847     1.662140     0.920884
  H     -2.179252     1.620179     2.086500
  C     -2.629184    -0.925159    -0.163353
  C     -1.957455    -1.284892    -1.496943
  C     -2.698044    -2.142592     0.769715
  C     -4.067697    -0.485062    -0.529179
  H     -1.904947    -0.414981    -2.155247
  H     -2.562682    -2.045897    -1.994793
  H     -3.189917    -1.888451     1.711970
  H     -3.278149    -2.941821     0.298971
  H     -1.707008    -2.531548     1.001499
  H     -4.532436    -1.273090    -1.126728
  H     -4.699847    -0.327836     0.345215
  H     -4.059789     0.430823    -1.124895
  C      0.549571     0.305138    -0.035951
  C      1.175963     0.246294    -1.454395
  C      1.450353     1.258840     0.832583
  C      0.638552    -1.087397     0.638049
  H      1.145246     1.245519    -1.896145
  H      0.587178    -0.409742    -2.099723
  C      2.628502    -0.264505    -1.386125
  H      1.030812     1.323602     1.842782
  H      1.420906     2.260235     0.403692
  C      2.904673     0.759407     0.890477
  H      0.048616    -1.825869     0.102556
  H      0.225578    -1.025633     1.649326
  C      2.095056    -1.593061     0.684275
  H      3.031173    -0.313094    -2.403452
  C      3.478632     0.698821    -0.537352
  C      2.656039    -1.667515    -0.749500
  H      3.486594     1.465351     1.493016
  C      2.954789    -0.638421     1.527256
  H      2.101016    -2.592044     1.133593
  H      3.474396     1.698125    -0.986821
  H      4.520417     0.358951    -0.510186
  H      2.060934    -2.365205    -1.350846
  H      3.681928    -2.052863    -0.731652
  H      3.988917    -0.998782     1.575526
  H      2.576214    -0.599172     2.555293
  H     -0.959359    -1.695706    -1.385959
  S     -1.061188     2.535170    -0.476107

45
trans31 SCF Done: -1079.18079926 A.U.
  C      1.561079    -1.531605    -1.245039
  H      0.656104    -1.375313    -1.820647
  H      1.523637    -2.515844    -0.777281
  H      2.388521    -1.515545    -1.960482
  C      0.825558     0.568083    -0.247048
  N      1.754885    -0.438742    -0.277222
  C      3.165127    -0.322329     0.262333
  C      4.122285     0.324583    -0.752833
  C      3.173692     0.447388     1.593763
  C      3.652286    -1.753381     0.581038
  H      4.136453    -0.227702    -1.696545
  H      3.833148     1.353896    -0.958343
  H      5.140125     0.317562    -0.351628
  H      2.429303     0.034667     2.280626
  H      4.158708     0.340174     2.054416
  H      2.976171     1.508428     1.468099
  H      4.616730    -1.688430     1.088678
  H      2.953818    -2.268328     1.246504
  H      3.801298    -2.363385    -0.311005
  C     -0.680001     0.176294    -0.109784
  C     -1.428704     0.321228    -1.464461
  C     -1.354199     1.160258     0.901950
  C     -0.907714    -1.251900     0.461038
  H     -1.291327     1.340808    -1.835344
  H     -1.002376    -0.352611    -2.214459
  C     -2.928064     0.007066    -1.292030
  H     -1.220107     2.182844     0.552371
  H     -0.843246     1.083013     1.867861
  C     -2.855079     0.862340     1.067406
  H     -0.489574    -2.019302    -0.185740
  H     -0.399048    -1.336739     1.427368
  C     -2.413167    -1.552294     0.618389
  H     -3.419974     0.098830    -2.266284
  C     -3.554560     1.001503    -0.297568
  C     -3.099866    -1.427860    -0.756472
  H     -3.275028     1.588053     1.772111
  C     -3.050505    -0.563395     1.606056
  H     -2.525175    -2.575603     0.992796
  H     -4.627941     0.804617    -0.194101
  H     -3.446893     2.025456    -0.672498
  H     -2.665061    -2.147450    -1.460686
  H     -4.165073    -1.669551    -0.666966
  H     -2.582282    -0.661850     2.592354
  H     -4.117390    -0.783090     1.729983
  S      1.237704     2.193607    -0.332564

45
TS311 SCF Done: -1079.16927778 A.U.
  C     -2.181259     0.311058     1.988615
  H     -1.272186     0.482680     2.570870
  H     -2.715250    -0.516302     2.457486
  H     -2.800015     1.218482     2.058393
  C     -0.836154     0.823880     0.067376
  N     -1.822511    -0.037322     0.618852
  S     -1.197324     2.374997    -0.373589
  C      0.606980     0.295171     0.027668
  C      0.715576    -1.171283     0.510478
  C      1.501426     1.175042     0.960377
  C      1.187668     0.392001    -1.414957
  H      0.320656    -1.256571     1.526387
  H      0.099790    -1.818426    -0.117309
  C      2.179897    -1.651933     0.472387
  H      1.112366     1.128442     1.983370
  H      1.440791     2.215791     0.634727
  C      2.962023     0.689394     0.926495
  H      0.579155    -0.212832    -2.093792
  H      1.125567     1.427747    -1.756882
  C      2.648471    -0.093639    -1.442259
  H      2.217187    -2.692586     0.811795
  C      3.035931    -0.772851     1.402460
  C      2.717480    -1.557135    -0.967904
  H      3.557240     1.326481     1.589527
  C      3.502114     0.789743    -0.512768
  H      3.023350    -0.018830    -2.468668
  H      4.076031    -1.118457     1.398497
  H      2.672800    -0.852339     2.433823
  H      2.124861    -2.196340    -1.632969
  H      3.751340    -1.918654    -1.009587
  H      3.473432     1.830851    -0.853553
  H      4.549035     0.466919    -0.544120
  C     -2.833620    -0.703826    -0.256654
  C     -4.135093     0.119496    -0.341225
  C     -2.265493    -0.886795    -1.671921
  C     -3.134889    -2.096158     0.326868
  H     -4.590974     0.242196     0.644992
  H     -3.936617     1.112392    -0.750009
  H     -4.865418    -0.381643    -0.984050
  H     -1.345184    -1.473727    -1.661848
  H     -2.995863    -1.422805    -2.282668
  H     -2.064579     0.068078    -2.159644
  H     -3.833857    -2.628891    -0.324410
  H     -2.218827    -2.685856     0.409903
  H     -3.596425    -2.037471     1.314995

45
cis32 SCF Done: -1079.18264534 A.U.
  N     -1.968760     0.374481     0.309606
  C     -0.848833     0.949939    -0.234450
  C     -2.820749     1.256807     1.124345
  H     -3.473031     0.649785     1.748491
  H     -3.429895     1.932275     0.519753
  H     -2.190619     1.862693     1.773280
  C     -2.684428    -0.909512    -0.113495
  C     -2.002096    -1.690556    -1.244893
  C     -2.860056    -1.842091     1.097861
  C     -4.071530    -0.495320    -0.664522
  H     -1.844126    -1.069172    -2.128296
  H     -1.063032    -2.150977    -0.948463
  H     -2.673622    -2.502367    -1.533064
  H     -3.388184    -1.358982     1.921345
  H     -3.446302    -2.716038     0.800887
  H     -1.897855    -2.194620     1.473140
  H     -4.574564    -1.377386    -1.067193
  H     -4.724371    -0.071195     0.097895
  H     -3.961590     0.233665    -1.471521
  C      0.355062     0.065104    -0.597329
  H      0.054436    -0.529110    -1.459883
  C      0.737497    -0.925797     0.545434
  C      1.656819     0.792139    -1.043035
  H     -0.157518    -1.416126     0.922048
  C      1.419952    -0.180052     1.708580
  C      1.700853    -1.987529    -0.021719
  H      1.412785     1.522218    -1.816594
  C      2.377584     1.498462     0.124113
  C      2.611113    -0.279370    -1.620539
  H      1.631079    -0.890264     2.516586
  H      0.744922     0.580274     2.116853
  C      2.724857     0.479442     1.222045
  H      1.217635    -2.541703    -0.835184
  H      1.946591    -2.715218     0.760666
  C      2.983598    -1.308064    -0.533275
  H      1.752888     2.294548     0.529152
  H      3.292117     1.968912    -0.256382
  H      2.141877    -0.787026    -2.472074
  H      3.516613     0.208265    -1.998675
  H      3.211683     0.990175     2.059650
  C      3.671270    -0.592279     0.646532
  H      3.658323    -2.061438    -0.953849
  H      4.603327    -0.123141     0.310652
  H      3.938004    -1.321393     1.421181
  S     -0.763859     2.623378    -0.410723

45
trans32 SCF Done: -1079.18648103 A.U.
  C      1.701920     1.661727    -1.232687
  H      0.855390     1.611163    -1.907433
  H      2.599036     1.722270    -1.853317
  H      1.621927     2.577536    -0.646058
  C      0.816649    -0.506128    -0.502408
  N      1.784172     0.451694    -0.395076
  C      3.125354     0.260311     0.293960
  C      3.685867     1.650280     0.670676
  C      2.962840    -0.499921     1.622184
  C      4.117302    -0.446425    -0.643324
  H      3.950319     2.260934    -0.193031
  H      2.983245     2.207843     1.296014
  H      4.600228     1.502508     1.248389
  H      2.719832    -1.548445     1.482736
  H      3.903869    -0.438984     2.174388
  H      2.180821    -0.039417     2.232394
  H      5.095625    -0.518652    -0.159060
  H      3.773020    -1.450274    -0.887432
  H      4.246082     0.114606    -1.573743
  C     -0.608580     0.017527    -0.784571
  H     -0.573506     0.448570    -1.791866
  C     -1.042403     1.152988     0.195357
  C     -1.754304    -1.030069    -0.835364
  H     -0.245287     1.888661     0.299452
  C     -1.363689     0.570876     1.586182
  C     -2.294762     1.845661    -0.377713
  H     -1.457141    -1.854048    -1.486239
  C     -2.114169    -1.579585     0.560449
  C     -3.003024    -0.328520    -1.418169
  H     -1.618418     1.389953     2.268782
  H     -0.480244     0.070899     1.998298
  C     -2.533735    -0.426113     1.486868
  H     -2.066793     2.281712    -1.357825
  H     -2.591498     2.671008     0.280108
  C     -3.444405     0.828985    -0.499476
  H     -1.265716    -2.117752     0.984123
  H     -2.934702    -2.299616     0.458312
  H     -2.790816     0.050715    -2.425168
  H     -3.815111    -1.057607    -1.516366
  H     -2.766843    -0.818110     2.482557
  C     -3.774010     0.279197     0.903064
  H     -4.327908     1.319235    -0.922219
  H     -4.609811    -0.427488     0.842858
  H     -4.090770     1.097984     1.560314
  S      1.109679    -2.156988    -0.392100

45
TS32 SCF Done: -1079.16563189 A.U.
  C      2.298097    -0.162697     2.011458
  H      1.396485    -0.115269     2.626259
  H      3.024866     0.522710     2.447131
  H      2.690957    -1.188140     2.067108
  C      0.838104    -0.483408     0.147615
  N      1.972478     0.254175     0.642742
  S      0.935595    -2.064873    -0.307612
  C      3.133529     0.497950    -0.282025
  C      4.132141    -0.671130    -0.377270
  C      2.581497     0.830521    -1.678040
  C      3.867077     1.747288     0.243835
  H      4.553561    -0.916631     0.601101
  H      3.660950    -1.567692    -0.779520
  H      4.962974    -0.392993    -1.033092
  H      1.855122     1.646177    -1.623355
  H      3.399816     1.148218    -2.328752
  H      2.102914    -0.029658    -2.148066
  H      4.650140     2.039284    -0.461431
  H      3.170921     2.582112     0.356705
  H      4.352220     1.568906     1.205942
  C     -0.430603     0.348339     0.155941
  H     -0.068030     1.357555     0.360452
  C     -1.436020     0.004553     1.308698
  C     -1.237167     0.427713    -1.179463
  H     -0.882942    -0.120242     2.243697
  C     -2.248968    -1.266698     1.007213
  C     -2.398034     1.205530     1.435504
  H     -0.538525     0.602118    -2.002946
  C     -2.073006    -0.835447    -1.459280
  C     -2.196343     1.631690    -1.043860
  H     -2.930101    -1.458225     1.844848
  H     -1.589676    -2.133858     0.924624
  C     -3.051712    -1.085957    -0.296571
  H     -1.835931     2.114165     1.678337
  H     -3.095835     1.026956     2.261807
  C     -3.181231     1.392877     0.120503
  H     -1.425741    -1.701197    -1.600459
  H     -2.630196    -0.689062    -2.392488
  H     -1.627956     2.553595    -0.876114
  H     -2.751856     1.761813    -1.979648
  H     -3.631167    -1.993436    -0.495670
  C     -4.003136     0.118675    -0.158666
  H     -3.851497     2.253857     0.213971
  H     -4.587647     0.241957    -1.077945
  H     -4.716052    -0.053063     0.656539

42
cis33 SCF Done: -1039.86819295 A.U.
  N     -2.161912     0.188845    -0.001959
  C     -1.073072     0.997207    -0.000466
  C     -3.495637     0.805189    -0.003986
  H     -4.254005     0.026615    -0.007953
  H     -3.626907     1.435844    -0.885008
  H     -3.631837     1.431852     0.879197
  C     -2.184757    -1.300315     0.001076
  C     -2.835719    -1.844498     1.278309
  C     -2.833739    -1.850238    -1.274693
  H     -3.905813    -1.630727     1.325597
  H     -2.714734    -2.930978     1.311867
  H     -2.363088    -1.419109     2.166851
  H     -2.712148    -2.936764    -1.303548
  H     -3.903807    -1.637083    -1.324070
  H     -2.360292    -1.428311    -2.164437
  H     -1.159791    -1.636046     0.002825
  S     -1.293844     2.676331     0.000859
  C      0.367414     0.406992    -0.000349
  C      0.632727    -0.428274     1.291566
  C      1.448022     1.529957    -0.001671
  C      0.632363    -0.430697    -1.290680
  H      0.523713     0.235753     2.155810
  H     -0.089528    -1.231279     1.427788
  C      2.048270    -1.037670     1.264432
  H      1.312420     2.169189     0.872566
  H      1.311935     2.167571    -0.877055
  C      2.877541     0.950043    -0.001396
  H     -0.089847    -1.233903    -1.425481
  H      0.523287     0.231695    -2.156194
  C      2.047867    -1.040203    -1.262843
  H      2.178252    -1.658465     2.157412
  C      3.093568     0.088745     1.254140
  C      2.210781    -1.908786     0.001630
  H      3.584510     1.786277    -0.002358
  C      3.093208     0.086156    -1.255221
  H      2.177434    -1.662795    -2.154629
  H      4.106379    -0.330794     1.258811
  H      2.991951     0.702131     2.156552
  H      1.468126    -2.716149     0.002563
  H      3.198282    -2.383688     0.001941
  H      2.991344     0.697684    -2.158866
  H      4.106017    -0.333395    -1.259304

42
trans33 SCF Done: -1039.85890114 A.U.
  C      1.550942     2.100735    -0.336754
  H      1.635326     2.738648     0.547984
  H      0.557860     2.197526    -0.748878
  H      2.254328     2.465677    -1.091839
  C      1.071018    -0.355379    -0.122618
  N      1.903044     0.710026    -0.016061
  C      3.376296     0.618278     0.261791
  C      3.733874    -0.204976     1.501582
  C      4.202462     0.255112    -0.976474
  H      3.058310     0.028631     2.329180
  H      3.701305    -1.276515     1.319752
  H      4.749714     0.063286     1.807957
  H      3.922145     0.877221    -1.831629
  H      5.262092     0.430704    -0.766665
  H      4.066386    -0.789709    -1.249565
  C     -0.473344    -0.142071    -0.039125
  C     -0.869507     0.861696     1.085314
  C     -1.202495    -1.475345     0.312739
  C     -1.040408     0.304869    -1.421245
  H     -0.519079     0.462401     2.043619
  H     -0.400946     1.834660     0.964150
  C     -2.397406     1.067936     1.123490
  H     -0.828488    -1.850191     1.269606
  H     -0.962701    -2.231742    -0.433673
  C     -2.731601    -1.290442     0.381070
  H     -0.568723     1.219644    -1.783616
  H     -0.807902    -0.474135    -2.154452
  C     -2.564194     0.522218    -1.336935
  H     -2.629064     1.815914     1.889451
  C     -3.092249    -0.259490     1.462254
  C     -2.879970     1.572028    -0.252140
  H     -3.182169    -2.258159     0.625596
  C     -3.254022    -0.806103    -0.982803
  H     -2.921134     0.879070    -2.308981
  H     -4.178649    -0.120540     1.510729
  H     -2.765743    -0.613153     2.446951
  H     -2.393257     2.524294    -0.495959
  H     -3.958590     1.763117    -0.221782
  H     -3.044904    -1.554635    -1.755232
  H     -4.341329    -0.671018    -0.946992
  H      3.628635     1.650470     0.517619
  S      1.673056    -1.918503    -0.333237

42
TS33 SCF Done: -1039.84771353 A.U.
  C     -2.448613    -0.047838     1.812132
  H     -1.657216     0.117354     2.545384
  H     -3.001041    -0.939278     2.115656
  H     -3.124526     0.817890     1.839289
  C     -0.976016     0.783485     0.085245
  N     -1.856740    -0.273377     0.490647
  S     -1.513267     2.291056    -0.308143
  C      0.488682     0.372024     0.034667
  C      0.908683    -0.259667     1.396528
  C      1.459167     1.526736    -0.291409
  C      0.636474    -0.720651    -1.072590
  H      0.814950     0.493953     2.186209
  H      0.234868    -1.084374     1.637478
  C      2.361194    -0.767367     1.326570
  H      1.366538     2.309905     0.467490
  H      1.185832     1.982586    -1.246715
  C      2.912408     1.015920    -0.352123
  H     -0.039024    -1.551038    -0.857451
  H      0.346839    -0.293556    -2.038890
  C      2.090662    -1.225869    -1.131696
  H      2.625919    -1.203070     2.295944
  C      3.306159     0.404570     1.005090
  C      2.476536    -1.840542     0.227141
  H      3.571930     1.858988    -0.582416
  C      3.035362    -0.053790    -1.453745
  H      2.162777    -1.987601    -1.915530
  H      4.344443     0.054529     0.975283
  H      3.243528     1.164804     1.792289
  H      1.819307    -2.686982     0.457585
  H      3.500946    -2.227712     0.186089
  H      2.779846     0.378883    -2.427863
  H      4.069312    -0.411544    -1.519588
  C     -2.801746    -0.755466    -0.561370
  C     -2.971475    -2.271370    -0.414285
  C     -4.165952    -0.052266    -0.597414
  H     -3.455058    -2.525068     0.533846
  H     -3.600127    -2.663460    -1.219622
  H     -2.005373    -2.779590    -0.448940
  H     -4.733881    -0.403334    -1.464229
  H     -4.756025    -0.278638     0.295363
  H     -4.056925     1.029668    -0.675082
  H     -2.297535    -0.564012    -1.512260

42
cis34 SCF Done: -1039.87368660 A.U.
  N     -2.224357     0.260350    -0.097712
  C     -1.048859     0.890715     0.137820
  C     -3.408285     1.058045    -0.432473
  H     -4.249122     0.396760    -0.625482
  H     -3.219523     1.661826    -1.321270
  H     -3.664989     1.736270     0.384649
  C     -2.473281    -1.192672     0.120857
  C     -3.350740    -1.407818     1.359188
  C     -3.043586    -1.868069    -1.131243
  H     -4.352248    -0.990371     1.228612
  H     -3.459043    -2.478673     1.553262
  H     -2.898857    -0.943051     2.239400
  H     -3.044919    -2.951755    -0.985756
  H     -4.072136    -1.565068    -1.339916
  H     -2.434520    -1.641910    -2.009738
  C      0.153826     0.007730     0.477626
  H     -0.213577    -0.700786     1.227836
  C      1.390773     0.671482     1.145079
  C      0.657361    -0.834303    -0.740032
  H      1.051315     1.315403     1.960147
  C      2.258610     1.490130     0.166222
  C      2.261565    -0.479038     1.704687
  H     -0.191854    -1.255203    -1.282223
  C      1.481032     0.035035    -1.709454
  C      1.535130    -1.976893    -0.191019
  H      3.125847     1.883157     0.710492
  H      1.697011     2.342468    -0.212262
  C      2.725028     0.597259    -0.994940
  H      1.693977    -1.068851     2.434701
  H      3.123469    -0.059094     2.234918
  C      2.748275    -1.387255     0.554152
  H      0.867391     0.856427    -2.093059
  H      1.779971    -0.576100    -2.569074
  H      0.946221    -2.613258     0.480864
  H      1.876213    -2.611056    -1.017509
  H      3.314881     1.190214    -1.701744
  C      3.582753    -0.557912    -0.442666
  H      3.358614    -2.199879     0.962396
  H      3.932695    -1.199312    -1.260548
  H      4.472635    -0.155364     0.054866
  H     -1.514896    -1.657590     0.318189
  S     -0.948229     2.573983     0.073088

42
trans34 SCF Done: -1039.86597007 A.U.
  C      1.780087     2.175194    -0.458744
  H      0.854195     2.357336    -0.991600
  H      2.602187     2.515582    -1.095564
  H      1.783069     2.775383     0.455918
  C      1.074100    -0.216943    -0.389443
  N      1.988894     0.752582    -0.150792
  C      3.386393     0.519521     0.339098
  C      3.460701    -0.273164     1.646538
  C      4.320438    -0.005003    -0.755837
  H      2.729756     0.103053     2.367949
  H      3.287000    -1.336596     1.499923
  H      4.458879    -0.139762     2.074689
  H      4.241206     0.604845    -1.660653
  H      5.355003     0.047901    -0.403226
  H      4.089900    -1.037443    -1.012626
  C     -0.364974     0.263128    -0.637026
  H     -0.291977     0.976294    -1.465945
  C     -0.965526     1.032308     0.583576
  C     -1.414495    -0.781903    -1.105470
  H     -0.234228     1.734332     0.986514
  C     -1.375291     0.051706     1.699695
  C     -2.203562     1.812205     0.097192
  H     -0.992417    -1.368096    -1.924633
  C     -1.876243    -1.729169     0.022010
  C     -2.648830     0.007788    -1.602168
  H     -1.748822     0.622925     2.557580
  H     -0.502892    -0.514443     2.043125
  C     -2.460625    -0.914391     1.187072
  H     -1.914168     2.529174    -0.680620
  H     -2.624281     2.391257     0.927544
  C     -3.257988     0.829174    -0.445887
  H     -1.042191    -2.339272     0.366000
  H     -2.635678    -2.410869    -0.379429
  H     -2.370291     0.672339    -2.429084
  H     -3.394932    -0.692684    -1.993522
  H     -2.760716    -1.589317     1.995565
  C     -3.684323    -0.117250     0.694366
  H     -4.127791     1.386592    -0.809638
  H     -4.459343    -0.807110     0.340887
  H     -4.119422     0.462405     1.517460
  H      3.725545     1.527951     0.587107
  S      1.471937    -1.853691    -0.441752

42
TS34 SCF Done: -1039.84448949 A.U.
  C     -2.862057     0.248222     1.739359
  H     -2.234195     0.507643     2.595704
  H     -3.516610    -0.569790     2.045943
  H     -3.476745     1.123303     1.487652
  C     -0.989624     0.750822     0.297907
  N     -2.009983    -0.201197     0.636260
  S     -1.315459     2.226328    -0.356263
  C     -2.713718    -0.815800    -0.527405
  C     -3.955141    -0.058137    -1.018917
  C     -3.057987    -2.271682    -0.195331
  H     -4.756970    -0.083666    -0.275241
  H     -3.726428     0.984082    -1.242851
  H     -4.335562    -0.530457    -1.929593
  H     -3.492602    -2.766086    -1.069379
  H     -2.168244    -2.826534     0.109812
  H     -3.791691    -2.331623     0.613969
  C      0.383663     0.269716     0.711251
  H      0.242441     0.095296     1.791028
  C      1.586589     1.223174     0.527100
  C      0.751989    -1.123974     0.109165
  H      1.326487     2.213016     0.911219
  C      1.999844     1.337131    -0.956081
  C      2.775764     0.645611     1.326481
  H     -0.105121    -1.789375     0.213462
  C      1.143314    -0.979034    -1.374073
  C      1.945358    -1.691175     0.903371
  H      2.858628     2.013577    -1.036693
  H      1.191935     1.776189    -1.543853
  C      2.367397    -0.051812    -1.509027
  H      2.518315     0.575489     2.390058
  H      3.632591     1.324290     1.248611
  C      3.155987    -0.746649     0.781188
  H      0.305249    -0.574092    -1.952433
  H      1.369224    -1.969263    -1.786239
  H      1.666011    -1.820246     1.955305
  H      2.203550    -2.683114     0.514561
  H      2.646625     0.035154    -2.564363
  C      3.549682    -0.628660    -0.705044
  H      3.996796    -1.148941     1.356095
  H      3.830028    -1.613590    -1.096962
  H      4.425351     0.021996    -0.812096
  H     -1.978211    -0.822638    -1.336986

45
cis351 SCF Done: -756.222588868 A.U.
  C     -2.849317     1.658487     0.909402
  H     -2.201218     2.390770     1.390899
  H     -3.504556     1.237813     1.673889
  H     -3.456193     2.185504     0.167248
  C     -0.868512     1.080975    -0.291859
  N     -2.015371     0.584090     0.352750
  O     -0.895871     2.193000    -0.802429
  C      0.515103     0.392496    -0.131864
  C      0.567694    -0.798093     0.851745
  C      1.441419     1.507112     0.462827
  C      1.107890    -0.016839    -1.504717
  H      0.172603    -0.483280     1.822555
  H     -0.054878    -1.623592     0.513169
  C      2.013791    -1.315222     1.002962
  H      1.042803     1.825544     1.433185
  H      1.418935     2.375428    -0.196760
  C      2.885024     1.000727     0.626778
  H      0.496865    -0.794024    -1.969506
  H      1.089595     0.851409    -2.170421
  C      2.549701    -0.534547    -1.333389
  H      2.009430    -2.176900     1.679164
  C      2.907885    -0.205487     1.581294
  C      2.550793    -1.744252    -0.377403
  H      3.496299     1.811674     1.037371
  C      3.436460     0.580452    -0.748641
  H      2.935907    -0.838325    -2.312218
  H      3.933545    -0.571398     1.707348
  H      2.545318     0.090935     2.572476
  H      1.930017    -2.549088    -0.789089
  H      3.567073    -2.142271    -0.276897
  H      3.452235     1.441420    -1.426483
  H      4.469470     0.227292    -0.648755
  C     -2.759513    -0.666330    -0.057121
  C     -2.071972    -1.391991    -1.224002
  C     -2.907500    -1.597856     1.156248
  C     -4.167215    -0.285372    -0.575293
  H     -1.952866    -0.726260    -2.082690
  H     -1.100883    -1.802724    -0.965799
  H     -2.700240    -2.229577    -1.536217
  H     -3.409296    -1.083455     1.980257
  H     -3.507885    -2.474759     0.895396
  H     -1.936566    -1.940682     1.515101
  H     -4.664268    -1.186653    -0.942676
  H     -4.804186     0.141057     0.200526
  H     -4.102886     0.425949    -1.402697

45
trans35 SCF Done: -756.235200249 A.U.
  C     -1.677329     1.785936    -0.499590
  H     -0.684260     1.938048    -0.901236
  H     -1.834277     2.500252     0.311427
  H     -2.378100     2.017872    -1.307989
  C     -0.881877    -0.552730    -0.295387
  N     -1.858606     0.399453    -0.061637
  O     -1.178999    -1.713633    -0.561199
  C     -3.288693    -0.038068     0.143121
  C     -3.915439    -0.475254    -1.191666
  C     -3.357477    -1.174461     1.181143
  C     -4.090079     1.142578     0.727382
  H     -3.875968     0.334463    -1.926993
  H     -3.387840    -1.338946    -1.595428
  H     -4.966943    -0.741166    -1.046510
  H     -2.831151    -0.884494     2.095518
  H     -4.403753    -1.360691     1.438084
  H     -2.925199    -2.099787     0.810464
  H     -5.097982     0.795286     0.964946
  H     -3.636134     1.511023     1.651642
  H     -4.193894     1.977474     0.032519
  C      0.625422    -0.198128    -0.118420
  C      1.254258     0.270763    -1.461379
  C      1.351206    -1.514398     0.289701
  C      0.906296     0.841520     0.998297
  H      1.076268    -0.495024    -2.223732
  H      0.785272     1.190676    -1.821428
  C      2.767419     0.512166    -1.288859
  H      1.165046    -2.278145    -0.466488
  H      0.920694    -1.886744     1.225115
  C      2.864916    -1.289667     0.455564
  H      0.427331     1.798631     0.794662
  H      0.487003     0.473931     1.941349
  C      2.423741     1.076914     1.146333
  H      3.179572     0.866373    -2.239812
  C      3.458213    -0.801189    -0.878721
  C      2.996229     1.575825    -0.196093
  H      3.332111    -2.238351     0.740733
  C      3.119100    -0.235324     1.547043
  H      2.588998     1.834963     1.919507
  H      4.538336    -0.642982    -0.778090
  H      3.312848    -1.560172    -1.655827
  H      2.515306     2.518993    -0.482510
  H      4.067933     1.780641    -0.092804
  H      2.730002    -0.587459     2.509432
  H      4.195583    -0.070677     1.673675

45
TS35 SCF Done: -756.221424502 A.U.
  C      2.574517    -1.607786     1.151833
  H      1.815927    -2.184424     1.686643
  H      3.295407    -1.254687     1.890233
  H      3.081372    -2.279996     0.451021
  C      0.872236    -0.891667    -0.360696
  N      1.925603    -0.450880     0.514981
  O      1.039642    -1.798105    -1.151475
  C     -0.541377    -0.318850    -0.145136
  C     -0.651328     0.762579     0.951342
  C     -1.415375    -1.536975     0.299256
  C     -1.122278     0.222658    -1.477152
  H     -0.251518     0.372886     1.891264
  H     -0.047863     1.635121     0.695336
  C     -2.121500     1.194963     1.130289
  H     -1.021340    -1.945308     1.237210
  H     -1.339681    -2.322024    -0.456752
  C     -2.881996    -1.109848     0.487484
  H     -0.533370     1.078488    -1.818868
  H     -1.045489    -0.554102    -2.243198
  C     -2.589337     0.651120    -1.283882
  H     -2.169872     1.974321     1.898152
  C     -2.967213    -0.015416     1.567201
  C     -2.664323     1.747106    -0.202649
  H     -3.466386    -1.983122     0.796656
  C     -3.429749    -0.562813    -0.844592
  H     -2.973082     1.041397    -2.232493
  H     -4.010384     0.286030     1.716896
  H     -2.601829    -0.402470     2.525554
  H     -2.079786     2.621290    -0.513161
  H     -3.700737     2.081066    -0.077077
  H     -3.394219    -1.342269    -1.614204
  H     -4.479781    -0.271156    -0.727022
  C      2.881741     0.575363    -0.046058
  C      2.170521     1.487306    -1.057280
  C      3.392119     1.430791     1.123214
  C      4.065650    -0.093183    -0.775909
  H      1.831329     0.931947    -1.935070
  H      1.318931     2.003862    -0.616574
  H      2.872747     2.248905    -1.404463
  H      3.897261     0.822852     1.877552
  H      4.109711     2.175645     0.765994
  H      2.561543     1.950689     1.606793
  H      4.687037     0.672920    -1.248227
  H      4.705654    -0.657296    -0.094352
  H      3.708218    -0.771671    -1.554492

45
cis36 SCF Done: -756.234944794 A.U.
  O      0.496974     2.178922     0.284540
  N      2.164298     0.699459    -0.131577
  C      0.842094     1.003607     0.144353
  C      3.021514     1.875938    -0.332207
  H      3.795405     1.663671    -1.065451
  H      3.492362     2.208909     0.599513
  H      2.410106     2.694139    -0.701826
  C      2.820479    -0.655020     0.028148
  C      2.569228    -1.204047     1.448822
  C      2.358735    -1.630663    -1.073581
  C      4.352637    -0.533470    -0.119603
  H      2.969369    -0.508455     2.191639
  H      1.515162    -1.358895     1.673237
  H      3.077382    -2.164392     1.573070
  H      2.539409    -1.190754    -2.057855
  H      2.930898    -2.560461    -1.006400
  H      1.304370    -1.892168    -1.013226
  H      4.788037    -1.515987     0.075692
  H      4.653192    -0.241603    -1.127536
  H      4.787933     0.165960     0.595989
  C     -0.217815    -0.092385     0.167743
  H      0.262115    -1.056436     0.289640
  C     -0.989067    -0.158381    -1.185922
  C     -1.251455     0.024631     1.322029
  H     -0.267349    -0.185133    -2.008804
  C     -1.932112     1.048863    -1.354499
  C     -1.820146    -1.458919    -1.181434
  H     -0.717231     0.125212     2.272881
  C     -2.215403     1.214621     1.138304
  C     -2.077246    -1.282021     1.323060
  H     -2.449942     0.966776    -2.317671
  H     -1.357988     1.977736    -1.365318
  C     -2.959632     1.078184    -0.204222
  H     -1.160212    -2.329743    -1.088613
  H     -2.352186    -1.560156    -2.134449
  C     -2.830579    -1.429666    -0.016596
  H     -1.663177     2.152835     1.170108
  H     -2.937023     1.218012     1.964514
  H     -1.423037    -2.147662     1.483726
  H     -2.793666    -1.264361     2.152211
  H     -3.630604     1.933278    -0.338350
  C     -3.778148    -0.228105    -0.206145
  H     -3.408485    -2.360181    -0.010206
  H     -4.522303    -0.205996     0.598744
  H     -4.326909    -0.330747    -1.150051

45
trans36 SCF Done: -756.241144756 A.U.
  C     -1.873813     1.915210     0.504234
  H     -0.930227     2.207917     0.950738
  H     -2.656982     2.146672     1.233456
  H     -2.031504     2.533318    -0.381670
  C     -0.846066    -0.336559     0.578868
  N     -1.882847     0.485046     0.184455
  O     -1.004899    -1.540301     0.763109
  C     -3.219281    -0.113595    -0.182980
  C     -3.036386    -1.240623    -1.217612
  C     -3.923891    -0.631108     1.082401
  C     -4.098157     0.960644    -0.853011
  H     -2.474195    -0.873270    -2.081257
  H     -2.516159    -2.099653    -0.803743
  H     -4.019598    -1.565842    -1.568873
  H     -4.058788     0.177292     1.808016
  H     -4.913737    -1.024468     0.831836
  H     -3.340274    -1.424888     1.548063
  H     -5.029093     0.490337    -1.177127
  H     -4.367319     1.776980    -0.180934
  H     -3.612456     1.380640    -1.738077
  C      0.550235     0.293830     0.733529
  H      0.480671     1.045444     1.528198
  C      1.054157     1.004419    -0.555907
  C      1.625097    -0.726151     1.187328
  H      0.297300     1.701342    -0.921863
  C      1.352768    -0.035852    -1.654687
  C      2.342962     1.779935    -0.216122
  H      1.260267    -1.256693     2.070095
  C      1.951798    -1.745380     0.075789
  C      2.909575     0.059258     1.531151
  H      1.673310     0.482757    -2.565724
  H      0.443112    -0.592363    -1.905849
  C      2.451280    -1.006939    -1.179104
  H      2.134564     2.536726     0.549783
  H      2.698965     2.312388    -1.105861
  C      3.425547     0.802488     0.281025
  H      1.066769    -2.339037    -0.155336
  H      2.724692    -2.434247     0.437103
  H      2.713731     0.774882     2.338959
  H      3.676752    -0.633020     1.896331
  H      2.667148    -1.731018    -1.971972
  C      3.729947    -0.216622    -0.835994
  H      4.335273     1.358175     0.532560
  H      4.518107    -0.905776    -0.511071
  H      4.104156     0.304741    -1.725288

45
TS36 SCF Done: -756.221358984 A.U.
  C      2.102629    -1.774142     0.914320
  H      1.120426    -2.224673     1.065031
  H      2.575885    -1.700155     1.895111
  H      2.689136    -2.468225     0.292960
  C      0.853753    -0.373636    -0.616853
  N      1.937945    -0.447113     0.330548
  O      0.918338    -0.897832    -1.708197
  C      3.133623     0.402070     0.074544
  C      3.948123     0.512161     1.373458
  C      4.019451    -0.187958    -1.044699
  H      3.316798     0.855586     2.197604
  H      4.401349    -0.440729     1.656217
  H      4.761552     1.230047     1.237882
  H      3.465116    -0.249861    -1.983292
  H      4.907059     0.432485    -1.203532
  H      4.358886    -1.194683    -0.786790
  C     -0.357731     0.410751    -0.141836
  H      0.053362     1.382063     0.155669
  C     -1.015553    -0.190132     1.135365
  C     -1.446486     0.636794    -1.214554
  H     -0.240245    -0.373578     1.882947
  C     -1.756881    -1.498806     0.793693
  C     -2.026867     0.839915     1.679797
  H     -0.978313     1.020809    -2.125435
  C     -2.195628    -0.673834    -1.534121
  C     -2.452556     1.668448    -0.660972
  H     -2.199367    -1.913892     1.706564
  H     -1.059167    -2.249545     0.407129
  C     -2.853746    -1.225745    -0.255087
  H     -1.507275     1.766719     1.948887
  H     -2.488401     0.451777     2.595195
  C     -3.112634     1.122452     0.622471
  H     -1.503841    -1.406785    -1.953930
  H     -2.961164    -0.476120    -2.293453
  H     -1.943993     2.616443    -0.448441
  H     -3.219639     1.877927    -1.415145
  H     -3.378735    -2.158837    -0.485182
  C     -3.853300    -0.190826     0.298834
  H     -3.821504     1.860154     1.013220
  H     -4.644408    -0.004804    -0.436791
  H     -4.338153    -0.579497     1.202264
  C      2.678768     1.812144    -0.333779
  H      2.083187     1.803200    -1.251057
  H      2.093808     2.283223     0.459895
  H      3.555539     2.435460    -0.525272

42
cis37 SCF Done: -716.916105588 A.U.
  O     -1.081042     2.447914     0.010521
  N     -2.228085     0.524991    -0.024004
  C     -1.041589     1.215865    -0.002212
  C     -3.429582     1.366667    -0.030295
  H     -4.316416     0.739536    -0.083780
  H     -3.423178     2.041470    -0.888645
  H     -3.483498     1.978572     0.873562
  C     -2.432373    -0.936638     0.008214
  C     -3.151937    -1.375384     1.289898
  C     -3.140173    -1.436433    -1.257484
  H     -4.176674    -0.997604     1.335126
  H     -3.200390    -2.467303     1.335530
  H     -2.618135    -1.017543     2.174038
  H     -3.174855    -2.529855    -1.257270
  H     -4.169636    -1.074748    -1.323539
  H     -2.606004    -1.109276    -2.153095
  H     -1.451163    -1.392852     0.023303
  C      0.336387     0.503620    -0.001719
  C      0.557390    -0.343157     1.284254
  C      1.435724     1.601922    -0.014080
  C      0.550270    -0.365931    -1.273298
  H      0.448987     0.307738     2.158976
  H     -0.189944    -1.131263     1.387180
  C      1.960435    -0.982558     1.269467
  H      1.308520     2.250910     0.855557
  H      1.303711     2.235933    -0.894242
  C      2.845420     0.981445    -0.012697
  H     -0.196958    -1.156011    -1.358202
  H      0.436474     0.269237    -2.158857
  C      1.953582    -1.004605    -1.255362
  H      2.077582    -1.597884     2.167981
  C      3.031820     0.121511     1.250586
  C      2.107863    -1.866840     0.014260
  H      3.585103     1.788991    -0.021678
  C      3.024944     0.099601    -1.261734
  H      2.065850    -1.635531    -2.143619
  H      4.033711    -0.323422     1.262833
  H      2.943302     0.744883     2.147699
  H      1.352858    -2.662369     0.023194
  H      3.088445    -2.356202     0.015937
  H      2.931342     0.707259    -2.169074
  H      4.026813    -0.345431    -1.271840

42
trans37 SCF Done: -716.912428720 A.U.
  C     -1.800028     2.022459    -0.000007
  H     -0.742676     2.244259     0.000206
  H     -2.239886     2.490155     0.888008
  H     -2.239574     2.490251    -0.888125
  C     -1.166193    -0.440993     0.000100
  N     -2.072932     0.588267    -0.000114
  O     -1.570818    -1.604548     0.000334
  C     -3.531708     0.276714    -0.000138
  C     -3.980630    -0.439395    -1.278227
  C     -3.980728    -0.438972     1.278159
  H     -3.640450     0.104312    -2.164792
  H     -3.586486    -1.453852    -1.320072
  H     -5.073661    -0.485309    -1.308788
  H     -3.640567     0.104996     2.164571
  H     -5.073763    -0.484833     1.308687
  H     -3.586620    -1.453432     1.320331
  C      0.365775    -0.184069     0.000023
  C      0.835243     0.562133    -1.281035
  C      1.075826    -1.566739    -0.000076
  C      0.835319     0.561988     1.281147
  H      0.536569    -0.023071    -2.158039
  H      0.362277     1.539429    -1.384630
  C      2.366479     0.743792    -1.262952
  H      0.756291    -2.137620    -0.875134
  H      0.756344    -2.137722     0.874931
  C      2.608106    -1.407909    -0.000111
  H      0.362352     1.539272     1.384876
  H      0.536692    -0.023317     2.158099
  C      2.366551     0.743648     1.262995
  H      2.666975     1.302305    -2.155948
  C      3.049623    -0.634872    -1.256000
  C      2.775576     1.529172     0.000054
  H      3.064717    -2.403360    -0.000181
  C      3.049688    -0.635019     1.255845
  H      2.667103     1.302055     2.156038
  H      4.139552    -0.517090    -1.265808
  H      2.775972    -1.193186    -2.158573
  H      2.298915     2.517012     0.000125
  H      3.858585     1.696974     0.000033
  H      2.776083    -1.193439     2.158366
  H      4.139618    -0.517239     1.265611
  H     -4.010703     1.259332    -0.000339

42
TS37 SCF Done: -716.897539095 A.U.
  C      2.564294    -0.535531     1.719785
  H      1.766664    -0.738728     2.438034
  H      3.229898     0.202638     2.170675
  H      3.124953    -1.466505     1.560898
  C      1.021479    -0.900850    -0.087420
  N      1.982594     0.015282     0.490166
  O      1.350168    -1.956293    -0.583696
  C     -0.423246    -0.422185    -0.050529
  C     -0.845894    -0.079441     1.404579
  C     -1.378538    -1.492808    -0.615838
  C     -0.542843     0.868063    -0.912863
  H     -0.761660    -0.974766     2.030924
  H     -0.171279     0.677605     1.812267
  C     -2.298571     0.434568     1.421949
  H     -1.291597    -2.410203    -0.025061
  H     -1.080841    -1.748159    -1.636988
  C     -2.829812    -0.975658    -0.593265
  H      0.135289     1.631558    -0.522658
  H     -0.240662     0.648447    -1.943160
  C     -1.995999     1.380461    -0.890701
  H     -2.579381     0.665599     2.454937
  C     -3.237821    -0.647920     0.856298
  C     -2.401393     1.707598     0.559551
  H     -3.491844    -1.748970    -0.996431
  C     -2.934957     0.297348    -1.455813
  H     -2.060953     2.284657    -1.505181
  H     -4.275681    -0.296651     0.885503
  H     -3.185195    -1.551560     1.474616
  H     -1.749366     2.489882     0.964924
  H     -3.426161     2.095428     0.583897
  H     -2.665563     0.070765    -2.493918
  H     -3.968037     0.663496    -1.462735
  C      2.964843     0.512190    -0.516848
  C      3.459564     1.899546    -0.098321
  C      4.136152    -0.435366    -0.814233
  H      2.619079     2.577177     0.069425
  H      4.049952     1.853180     0.821610
  H      4.100051     2.324790    -0.876907
  H      3.777882    -1.428983    -1.086239
  H      4.728640    -0.040593    -1.645227
  H      4.802931    -0.529841     0.047973
  H      2.389835     0.633010    -1.440760

42
cis38 SCF Done: -716.920601624 A.U.
  O      0.832081     2.252104    -0.139509
  N      2.240604     0.510873     0.109458
  C      1.007163     1.034319    -0.188205
  C      3.275228     1.483026     0.467900
  H      4.155908     0.961209     0.837627
  H      2.907480     2.148776     1.249001
  H      3.562376     2.099539    -0.389664
  C      2.667781    -0.879886    -0.147622
  C      3.665417    -0.946895    -1.311316
  C      3.214808    -1.548524     1.119218
  H      4.599258    -0.430741    -1.072507
  H      3.910033    -1.988604    -1.537936
  H      3.243524    -0.489607    -2.210499
  H      3.398475    -2.609896     0.929723
  H      4.160642    -1.104849     1.440842
  H      2.501368    -1.464070     1.942639
  C     -0.128109     0.072294    -0.556227
  H      0.255212    -0.593196    -1.338384
  C     -1.371870     0.783943    -1.148500
  C     -0.589489    -0.818000     0.635698
  H     -1.050933     1.444672    -1.958248
  C     -2.128688     1.607014    -0.084560
  C     -2.320801    -0.304825    -1.695968
  H      0.274431    -1.298173     1.100617
  C     -1.320603     0.034904     1.691554
  C     -1.544745    -1.899388     0.091665
  H     -3.007000     2.070365    -0.549977
  H     -1.489885     2.407935     0.286814
  C     -2.570277     0.688400     1.068935
  H     -1.819780    -0.890782    -2.476139
  H     -3.192668     0.168327    -2.161807
  C     -2.777119    -1.232572    -0.549830
  H     -0.650553     0.806908     2.084976
  H     -1.607045    -0.603630     2.535355
  H     -1.024334    -2.523712    -0.644701
  H     -1.858677    -2.559587     0.908567
  H     -3.091579     1.277900     1.830577
  C     -3.511659    -0.404315     0.524252
  H     -3.447509    -2.003023    -0.945574
  H     -3.844682    -1.059891     1.337921
  H     -4.408506     0.056927     0.094608
  H      1.781348    -1.432722    -0.445926

42
trans38 SCF Done: -716.917931984 A.U.
  C     -2.045991     2.123368    -0.035599
  H     -1.089238     2.487743     0.324697
  H     -2.826699     2.578907     0.582984
  H     -2.179368     2.471679    -1.065965
  C     -1.132367    -0.174316     0.424724
  N     -2.142560     0.668698     0.041104
  O     -1.347685    -1.371582     0.613128
  C     -3.498923     0.131011    -0.248142
  C     -3.492543    -0.882965    -1.396571
  C     -4.192745    -0.398801     1.011351
  H     -2.980165    -0.470868    -2.271028
  H     -2.994136    -1.806675    -1.105272
  H     -4.521936    -1.116172    -1.685118
  H     -4.186898     0.355986     1.803558
  H     -5.235108    -0.645371     0.787085
  H     -3.692080    -1.293577     1.380516
  C      0.272739     0.418991     0.585456
  H      0.178133     1.307353     1.219738
  C      0.896070     0.868956    -0.769064
  C      1.270897    -0.529369     1.297052
  H      0.191713     1.502569    -1.313716
  C      1.242285    -0.359333    -1.634831
  C      2.180103     1.668617    -0.469195
  H      0.821419    -0.884476     2.228341
  C      1.650708    -1.738802     0.416884
  C      2.550951     0.280477     1.600272
  H      1.649221    -0.020338    -2.594660
  H      0.337052    -0.935526    -1.854472
  C      2.268695    -1.248325    -0.904845
  H      1.938788     2.556189     0.128051
  H      2.622868     2.022898    -1.407433
  C      3.186247     0.776145     0.283544
  H      0.767804    -2.347582     0.224037
  H      2.373050    -2.361512     0.958389
  H      2.318221     1.133583     2.249127
  H      3.264444    -0.349427     2.143586
  H      2.520822    -2.107696    -1.535166
  C      3.542528    -0.433009    -0.605101
  H      4.091609     1.350913     0.506321
  H      4.280079    -1.066753    -0.099085
  H      4.001488    -0.087242    -1.539208
  H     -4.063602     1.001296    -0.593668

42
TS38 SCF Done: -716.895223878 A.U.
  C      2.343234     0.129465     1.735874
  H      1.436382     0.350782     2.302041
  H      3.103761     0.848397     2.045172
  H      2.680612    -0.879283     2.010826
  C      1.030096    -0.606165    -0.150523
  N      2.077143     0.286563     0.301638
  O      1.196371    -1.800740    -0.262337
  C      3.277299     0.230779    -0.582722
  C      3.993606     1.583901    -0.547440
  C      4.247670    -0.925800    -0.301384
  H      3.302219     2.394220    -0.790593
  H      4.422335     1.784313     0.439037
  H      4.815336     1.596875    -1.269900
  H      3.727090    -1.884111    -0.304352
  H      5.025478    -0.951234    -1.070643
  H      4.746070    -0.802356     0.664738
  H      2.878964     0.095342    -1.594499
  C     -0.246451     0.105644    -0.557679
  H      0.095758     0.793018    -1.345831
  C     -0.857850     0.990533     0.565660
  C     -1.340610    -0.818918    -1.133964
  H     -0.076006     1.629189     0.982306
  C     -1.472482     0.100830     1.666057
  C     -1.964163     1.865345    -0.058841
  H     -0.900133    -1.463173    -1.899603
  C     -1.959401    -1.690808    -0.021369
  C     -2.441976     0.066091    -1.754431
  H     -1.885562     0.735946     2.458135
  H     -0.702675    -0.526639     2.128767
  C     -2.577841    -0.791294     1.066182
  H     -1.534605     2.518871    -0.826757
  H     -2.396156     2.514544     0.711526
  C     -3.061585     0.971604    -0.669891
  H     -1.196208    -2.342282     0.410721
  H     -2.730015    -2.338403    -0.455200
  H     -2.024308     0.678641    -2.562370
  H     -3.217102    -0.567604    -2.200119
  H     -3.012533    -1.414245     1.854973
  C     -3.674201     0.094532     0.440892
  H     -3.839763     1.599750    -1.116185
  H     -4.471118    -0.533957     0.026710
  H     -4.130857     0.728933     1.209809

48
cis391 SCF Done: -1118.50212831 A.U.
  C      2.726913    -1.136894     0.944390
  H      3.444418    -0.576325     1.543312
  H      3.292152    -1.692842     0.189855
  C      0.795184    -0.657208    -0.475703
  N      1.818965    -0.140301     0.332812
  S      1.079766    -1.893879    -1.554299
  C      2.506334     1.161295    -0.069765
  C      1.718577     1.932929    -1.139304
  C      3.878237     0.836763    -0.706392
  H      1.569108     1.329853    -2.036888
  H      0.752653     2.286382    -0.790049
  H      2.298666     2.813830    -1.423798
  H      4.321163     1.759185    -1.091112
  H      4.586201     0.409563     0.004535
  H      3.761948     0.141084    -1.540964
  C      1.991018    -2.100352     1.871354
  H      2.715150    -2.757004     2.363181
  H      1.442927    -1.554156     2.644057
  H      1.287495    -2.733832     1.328884
  C     -0.653931    -0.175820    -0.213515
  C     -1.448029    -1.440298     0.278891
  C     -1.362354     0.345848    -1.492300
  C     -0.774407     0.875936     0.918547
  H     -1.388193    -2.215093    -0.486633
  H     -0.971545    -1.833488     1.182635
  C     -2.920746    -1.096230     0.563864
  H     -1.302617    -0.419752    -2.269694
  H     -0.846719     1.231812    -1.870133
  C     -2.833910     0.693313    -1.195689
  H     -0.305142     0.485965     1.825637
  H     -0.243773     1.790731     0.663579
  C     -2.250662     1.229036     1.192139
  H     -3.429749    -2.008878     0.892738
  C     -3.580027    -0.568386    -0.723461
  C     -3.005346    -0.024905     1.663544
  H     -3.296124     1.073328    -2.113001
  C     -2.899793     1.770440    -0.096127
  H     -2.285706     1.996913     1.972500
  H     -4.635037    -0.335861    -0.537956
  H     -3.549148    -1.336673    -1.504203
  H     -2.563968    -0.402306     2.593316
  H     -4.052661     0.218306     1.876922
  H     -2.379994     2.677584    -0.426852
  H     -3.942142     2.049207     0.096661
  C      2.692723     2.037262     1.176549
  H      3.244100     2.946560     0.918855
  H      1.729228     2.327013     1.599331
  H      3.259625     1.516686     1.952226

48
trans39 SCF Done: -1118.50245472 A.U.
  C     -1.656039     1.443039    -1.074898
  H     -0.779244     1.300085    -1.701409
  H     -2.502610     1.331539    -1.759919
  C     -0.712726    -0.659735    -0.329421
  N     -1.710902     0.277645    -0.143282
  C     -3.083785    -0.092147     0.389951
  C     -3.996388    -0.733449    -0.672541
  C     -2.934857    -1.007175     1.618134
  C     -3.770233     1.194425     0.890957
  H     -4.099722    -0.088079    -1.549338
  H     -3.614096    -1.697961    -0.997414
  H     -4.996111    -0.873721    -0.250470
  H     -2.261779    -0.552831     2.350898
  H     -3.914112    -1.131091     2.086994
  H     -2.557987    -1.995105     1.367566
  H     -4.685577     0.913632     1.416240
  H     -3.136105     1.745747     1.588115
  H     -4.062389     1.856702     0.076357
  C      0.777189    -0.226964    -0.145081
  C      1.596381    -0.425625    -1.449215
  C      1.377355    -1.167699     0.956205
  C      1.000174     1.224004     0.349542
  H      1.466642    -1.450298    -1.803594
  H      1.208864     0.239475    -2.230340
  C      3.090119    -0.132047    -1.205629
  H      1.243960    -2.204361     0.649231
  H      0.816584    -1.029043     1.887612
  C      2.871008    -0.881702     1.185789
  H      0.658992     1.943218    -0.390731
  H      0.422968     1.394405     1.263374
  C      2.496009     1.513379     0.596556
  H      3.633928    -0.279015    -2.144842
  C      3.637242    -1.094487    -0.133922
  C      3.267855     1.319358    -0.722679
  H      3.243644    -1.578422     1.944481
  C      3.055425     0.565520     1.667717
  H      2.594297     2.551794     0.931237
  H      4.707837    -0.915812     0.019283
  H      3.525743    -2.131823    -0.468695
  H      2.896282     2.017796    -1.482060
  H      4.330983     1.540542    -0.574064
  H      2.529169     0.716162     2.617599
  H      4.115751     0.778164     1.847083
  C     -1.647392     2.869090    -0.493436
  H     -1.052440     3.518201    -1.142800
  H     -2.645766     3.300886    -0.432817
  H     -1.207923     2.902413     0.502398
  S     -1.006718    -2.269589    -0.699073

48
TS39 SCF Done: -1118.49754325 A.U.
  C     -2.197566     1.195293    -1.308133
  H     -3.282997     1.286865    -1.255819
  H     -1.991229     0.689856    -2.256965
  C     -0.737588    -0.601008    -0.550655
  N     -1.740805     0.343966    -0.182021
  S     -1.077021    -1.954428    -1.437396
  C     -2.799135    -0.088796     0.801662
  C     -2.164363    -0.981040     1.880948
  C     -3.978976    -0.850475     0.163143
  H     -1.814675    -1.931608     1.475694
  H     -1.325873    -0.479888     2.367689
  H     -2.911300    -1.204881     2.646624
  H     -4.715464    -1.099337     0.933413
  H     -4.490244    -0.253976    -0.596185
  H     -3.643078    -1.776261    -0.303761
  C     -1.587619     2.596464    -1.319031
  H     -2.029001     3.184934    -2.131091
  H     -1.779299     3.115155    -0.376573
  H     -0.507823     2.569974    -1.478786
  C      0.711116    -0.263616    -0.155859
  C      1.489277     0.132190    -1.453656
  C      1.425140    -1.497128     0.469605
  C      0.812322     0.912178     0.847080
  H      1.435204    -0.697046    -2.163625
  H      1.007297     0.996102    -1.922687
  C      2.957288     0.458532    -1.123837
  H      1.373015    -2.338354    -0.223740
  H      0.894182    -1.792704     1.381010
  C      2.895020    -1.169641     0.792669
  H      0.319979     1.795320     0.442458
  H      0.284841     0.656255     1.768907
  C      2.285237     1.234242     1.168039
  H      3.470575     0.733162    -2.051782
  C      3.630417    -0.781058    -0.504522
  C      3.019421     1.629893    -0.126442
  H      3.363754    -2.057954     1.229418
  C      2.962445     0.000189     1.790750
  H      2.314534     2.068739     1.876878
  H      4.683933    -0.567980    -0.290074
  H      3.606361    -1.615523    -1.214487
  H      2.556659     2.522404    -0.563636
  H      4.063328     1.882082     0.092611
  H      2.458771    -0.273084     2.725413
  H      4.006018     0.225200     2.039558
  C     -3.317706     1.190305     1.484056
  H     -4.063770     0.931894     2.241068
  H     -2.498788     1.724527     1.971439
  H     -3.795330     1.870065     0.774616

48
cis40 SCF Done: -1118.51259865 A.U.
  N      2.036235     0.212454     0.242761
  C      0.782717     0.751406     0.229732
  C      3.175721     1.152892     0.366755
  H      3.984138     0.660136     0.894925
  H      2.844617     1.982287     0.986649
  C      2.382785    -1.272850     0.085199
  C      1.774389    -2.098272     1.240208
  C      1.979656    -1.771030    -1.319411
  C      3.907796    -1.510396     0.186906
  H      2.090577    -1.676699     2.197732
  H      0.689554    -2.146805     1.241342
  H      2.146037    -3.124813     1.183319
  H      2.520935    -1.204526    -2.081124
  H      2.250720    -2.825140    -1.423594
  H      0.918693    -1.683021    -1.537285
  H      4.082399    -2.572568     0.002468
  H      4.480032    -0.957213    -0.557503
  H      4.302527    -1.289627     1.180036
  C     -0.428614    -0.155853     0.042445
  H     -0.051303    -1.160217    -0.071023
  C     -1.267623     0.078467    -1.255638
  C     -1.415215    -0.252743     1.249975
  H     -0.586379     0.232537    -2.098669
  C     -2.247129     1.262813    -1.150692
  C     -2.090271    -1.213781    -1.473786
  H     -0.839116    -0.333201     2.177149
  C     -2.391311     0.936163     1.340099
  C     -2.241217    -1.542795     1.030790
  H     -2.819214     1.328058    -2.084416
  H     -1.701857     2.198274    -1.032350
  C     -3.206833     1.050836     0.036690
  H     -1.424428    -2.077305    -1.590148
  H     -2.667968    -1.129142    -2.401134
  C     -3.046588    -1.436656    -0.282069
  H     -1.846987     1.861222     1.526434
  H     -3.067175     0.771333     2.188264
  H     -1.584509    -2.420203     1.000269
  H     -2.926056    -1.687210     1.874063
  H     -3.888458     1.904818     0.109324
  C     -4.015414    -0.242278    -0.181714
  H     -3.612025    -2.361832    -0.437677
  H     -4.715641    -0.396290     0.647959
  H     -4.612257    -0.164945    -1.098330
  C      3.652269     1.687020    -0.983873
  H      4.017957     0.888790    -1.634386
  H      2.841087     2.207134    -1.496197
  H      4.468695     2.399606    -0.830940
  S      0.538816     2.421984     0.405988

48
trans40 SCF Done: -1118.51431547 A.U.
  C      1.653391     1.844083     0.013922
  H      2.226158     2.260956     0.834361
  H      0.634237     2.159625     0.195348
  C      0.715276    -0.380187    -0.453806
  N      1.740666     0.360470     0.062746
  C      3.093078    -0.230454     0.469449
  C      2.868615    -1.396991     1.450459
  C      3.913978    -0.666495    -0.758942
  C      3.931215     0.812423     1.237156
  H      2.269028    -1.062854     2.302059
  H      2.371983    -2.243818     0.986422
  H      3.837102    -1.736197     1.826930
  H      4.106961     0.181914    -1.419213
  H      4.878823    -1.059059    -0.423918
  H      3.404673    -1.440431    -1.326722
  H      4.853749     0.321687     1.553780
  H      4.220477     1.668586     0.624958
  H      3.426415     1.168390     2.138895
  C     -0.658613     0.317101    -0.484880
  H     -0.501080     1.264544    -1.007831
  C     -1.177369     0.656838     0.952326
  C     -1.825107    -0.355066    -1.262110
  H     -0.362952     1.056552     1.560391
  C     -1.734809    -0.599671     1.648395
  C     -2.290828     1.714489     0.817237
  H     -1.467543    -0.657109    -2.249191
  C     -2.437622    -1.573585    -0.539770
  C     -2.934107     0.715741    -1.406686
  H     -2.043398    -0.334816     2.666474
  H     -0.951707    -1.360094     1.735124
  C     -2.930361    -1.163145     0.856864
  H     -1.893059     2.620388     0.343565
  H     -2.650574     2.003010     1.811838
  C     -3.452917     1.140167    -0.015481
  H     -1.704467    -2.374700    -0.462767
  H     -3.274963    -1.952441    -1.138283
  H     -2.552983     1.590129    -1.948081
  H     -3.759131     0.307472    -2.000949
  H     -3.334163    -2.037746     1.377741
  C     -4.025837    -0.087728     0.720374
  H     -4.233078     1.900142    -0.131350
  H     -4.879090    -0.494905     0.165665
  H     -4.395762     0.208974     1.709286
  C      2.134923     2.417563    -1.319796
  H      3.196945     2.228096    -1.484784
  H      1.581151     1.980046    -2.154927
  H      1.978613     3.500795    -1.333562
  S      0.860971    -1.948808    -1.046172

48
TS401 SCF Done: -1118.49428833 A.U.
  C     -1.533740     1.357245    -1.084258
  H     -2.381483     1.292135    -1.774545
  H     -0.671339     1.081449    -1.687880
  C     -0.785161    -0.762292    -0.214582
  N     -1.709766     0.273853    -0.075369
  S     -1.179633    -2.294856    -0.746555
  C     -3.123163     0.009366     0.402420
  C     -4.064967    -0.559590    -0.676590
  C     -3.074858    -0.920363     1.626960
  C     -3.710580     1.349405     0.888754
  H     -4.086583     0.076619    -1.565627
  H     -3.768273    -1.560880    -0.979218
  H     -5.084124    -0.598619    -0.279921
  H     -2.404765    -0.512404     2.389288
  H     -4.075641    -0.994207     2.059456
  H     -2.747856    -1.928053     1.379057
  H     -4.651502     1.152278     1.407576
  H     -3.035131     1.851729     1.584831
  H     -3.937212     2.025082     0.063344
  C      0.636256    -0.534937     0.354110
  H      0.453149    -0.994082     1.340335
  C      1.165425     0.885993     0.683930
  C      1.791614    -1.346638    -0.287037
  H      0.358205     1.479673     1.113758
  C      1.785665     1.604640    -0.534742
  C      2.283544     0.722272     1.744353
  H      1.420993    -2.329633    -0.572715
  C      2.345565    -0.618252    -1.526752
  C      2.912559    -1.505527     0.760820
  H      2.170071     2.579834    -0.213728
  H      1.047771     1.803755    -1.310587
  C      2.922166     0.753484    -1.125547
  H      1.879578     0.247655     2.645962
  H      2.650900     1.711650     2.040228
  C      3.443331    -0.121191     1.176038
  H      1.552568    -0.491510    -2.273125
  H      3.123602    -1.234492    -1.991177
  H      2.531695    -2.047653     1.634123
  H      3.726237    -2.107041     0.339656
  H      3.333358     1.254526    -2.008447
  C      4.028537     0.575969    -0.067719
  H      4.221495    -0.233839     1.938484
  H      4.852691    -0.019901    -0.476964
  H      4.442212     1.553903     0.205383
  C     -1.373553     2.807299    -0.616405
  H     -1.032561     3.404464    -1.468511
  H     -2.304376     3.247074    -0.264179
  H     -0.633030     2.909909     0.175080

45
cis41 SCF Done: -1079.19639772 A.U.
  N     -1.949372    -0.034410    -0.139452
  C     -0.921783     0.848428    -0.241446
  C     -3.345253     0.462066    -0.137992
  H     -3.989513    -0.364434    -0.432649
  H     -3.436245     1.238101    -0.896965
  C     -1.844936    -1.521060    -0.182276
  C     -2.552334    -2.184918     1.003525
  C     -2.333295    -2.067926    -1.531256
  H     -3.635638    -2.050869     0.971748
  H     -2.353078    -3.260071     0.980996
  H     -2.184601    -1.790154     1.953226
  H     -2.104241    -3.135745    -1.593412
  H     -3.411949    -1.955151    -1.661911
  H     -1.834570    -1.560641    -2.360292
  H     -0.799003    -1.772302    -0.102389
  C     -3.786701     0.996624     1.224059
  H     -3.153681     1.825414     1.542175
  H     -4.815270     1.364068     1.155589
  H     -3.753480     0.216683     1.987759
  S     -1.236389     2.491397    -0.507033
  C      0.554941     0.373274    -0.085286
  C      0.756404    -0.373433     1.270713
  C      1.545604     1.576797    -0.047443
  C      1.005952    -0.500289    -1.297734
  H      0.518137     0.322967     2.082022
  H      0.084301    -1.221014     1.388144
  C      2.208080    -0.872151     1.408796
  H      1.276193     2.245633     0.772769
  H      1.452430     2.157319    -0.966145
  C      3.007050     1.112406     0.121094
  H      0.362361    -1.363955    -1.454808
  H      0.931996     0.110000    -2.204123
  C      2.453547    -0.993414    -1.103908
  H      2.295488    -1.438691     2.342138
  C      3.164029     0.330729     1.435689
  C      2.555782    -1.785989     0.215624
  H      3.646497     2.001198     0.140437
  C      3.407179     0.211148    -1.058687
  H      2.715651    -1.644882    -1.944472
  H      4.199874    -0.007204     1.557025
  H      2.930520     0.975549     2.290500
  H      1.876860    -2.647414     0.191057
  H      3.570438    -2.182422     0.334060
  H      3.349081     0.770279    -1.999355
  H      4.443664    -0.127499    -0.945266

45
trans41 SCF Done: -1079.18870351 A.U.
  C     -1.520044     1.840474    -0.436483
  H     -0.459723     1.988530    -0.562724
  H     -1.984414     2.128556    -1.384674
  C     -0.934061    -0.553651     0.131061
  N     -1.826520     0.409938    -0.207962
  C     -3.304178     0.167546    -0.373371
  C     -3.623018    -0.786876    -1.528212
  C     -4.059977    -0.156056     0.921317
  H     -3.082030    -0.491992    -2.432175
  H     -3.371596    -1.818490    -1.292058
  H     -4.694897    -0.731785    -1.742148
  H     -3.719184     0.479046     1.742456
  H     -5.124562     0.042700     0.758940
  H     -3.939705    -1.194450     1.219346
  C      0.600755    -0.264694     0.058384
  C      1.005698     0.126061    -1.398062
  C      1.444781    -1.531756     0.395191
  C      1.044117     0.812664     1.096941
  H      0.766668    -0.718444    -2.053531
  H      0.441525     0.976043    -1.779186
  C      2.511451     0.446371    -1.476989
  H      1.176164    -2.341809    -0.284929
  H      1.202277    -1.877313     1.401607
  C      2.959896    -1.256819     0.294973
  H      0.498032     1.747295     0.996910
  H      0.823267     0.430433     2.099394
  C      2.550128     1.112900     0.961769
  H      2.746963     0.774198    -2.495218
  C      3.320658    -0.814387    -1.132986
  C      2.856120     1.571375    -0.479274
  H      3.490160    -2.183142     0.539876
  C      3.359391    -0.151990     1.286371
  H      2.810374     1.912599     1.663559
  H      4.395244    -0.610685    -1.208430
  H      3.090538    -1.613361    -1.846828
  H      2.281640     2.475204    -0.717028
  H      3.916047     1.834775    -0.568265
  H      3.156066    -0.473067     2.314237
  H      4.434043     0.053344     1.216454
  C     -2.022745     2.740970     0.694864
  H     -1.731574     3.775893     0.491272
  H     -3.109603     2.714545     0.794274
  H     -1.588096     2.442783     1.651861
  H     -3.670315     1.143833    -0.692554
  S     -1.443844    -2.096726     0.595771

45
TS41 SCF Done: -1079.17196455 A.U.
  C     -3.176412     0.684647     0.835525
  H     -3.788256    -0.011946     1.412526
  H     -3.790929     1.057296     0.006872
  C     -1.049057     0.569619    -0.385477
  N     -2.028986    -0.116131     0.341365
  S     -1.456817     1.826091    -1.403217
  C     -2.485255    -1.498217    -0.090611
  C     -1.985503    -2.665253     0.766121
  C     -2.309317    -1.764407    -1.586432
  H     -0.985579    -2.998447     0.482623
  H     -1.982246    -2.406359     1.827281
  H     -2.658966    -3.516801     0.625498
  H     -2.848736    -2.678943    -1.849983
  H     -2.711053    -0.945229    -2.185674
  H     -1.264657    -1.907059    -1.862648
  C     -2.766755     1.823581     1.763347
  H     -3.664769     2.289597     2.179970
  H     -2.161670     1.444784     2.592029
  H     -2.201049     2.599900     1.247522
  H     -3.562520    -1.446913     0.076042
  C      0.444085     0.224512    -0.148926
  C      1.226879     1.562753     0.066359
  C      1.081686    -0.498879    -1.367516
  C      0.669403    -0.633764     1.118690
  H      1.100002     2.200486    -0.808188
  H      0.792601     2.094788     0.919803
  C      2.724384     1.303038     0.306844
  H      0.930789     0.108428    -2.264553
  H      0.583993    -1.457522    -1.532547
  C      2.582553    -0.752987    -1.126159
  H      0.235163    -0.125253     1.984946
  H      0.160436    -1.586810     1.025184
  C      2.170571    -0.899760     1.351299
  H      3.224851     2.267354     0.446254
  C      3.315734     0.584628    -0.920139
  C      2.911797     0.430834     1.559434
  H      2.994333    -1.269938    -1.999621
  C      2.757030    -1.631127     0.128035
  H      2.279420    -1.528422     2.241749
  H      4.387661     0.407420    -0.774918
  H      3.208431     1.213402    -1.811247
  H      2.516250     0.948191     2.441250
  H      3.977438     0.248731     1.741044
  H      2.251036    -2.593681    -0.013356
  H      3.819060    -1.846900     0.291695

45
cis42 SCF Done: -1079.20147244 A.U.
  N      2.048039     0.014664    -0.125054
  C      0.909427    -0.715341    -0.022165
  C      3.330078    -0.646860    -0.448840
  H      4.000184     0.112416    -0.849529
  H      3.145525    -1.374900    -1.238958
  C      2.118563     1.498336     0.005448
  C      3.061568     1.927476     1.133662
  C      2.482383     2.160658    -1.331406
  H      4.102423     1.675518     0.918137
  H      3.003776     3.012493     1.258168
  H      2.779959     1.459242     2.079808
  H      2.336362     3.241343    -1.250360
  H      3.525191     1.990912    -1.609478
  H      1.849267     1.789035    -2.140199
  C     -0.355329     0.030392     0.412021
  H     -0.015933     0.744333     1.169106
  C     -1.477842    -0.775045     1.130280
  C     -1.019382     0.863740    -0.731648
  H     -1.023089    -1.417084     1.889179
  C     -2.346825    -1.627762     0.182494
  C     -2.400290     0.270382     1.803288
  H     -0.253692     1.380417    -1.313121
  C     -1.835425    -0.038496    -1.677040
  C     -1.950128     1.901222    -0.070791
  H     -3.136090    -2.110814     0.771389
  H     -1.748115    -2.414477    -0.272002
  C     -2.970913    -0.734802    -0.901978
  H     -1.833266     0.878658     2.518331
  H     -3.181561    -0.245383     2.372529
  C     -3.047663     1.177005     0.732931
  H     -1.183926    -0.787328    -2.137547
  H     -2.249011     0.575909    -2.485374
  H     -1.370359     2.563171     0.584093
  H     -2.407124     2.532139    -0.841945
  H     -3.558903    -1.349569    -1.591511
  C     -3.880810     0.317504    -0.238901
  H     -3.692486     1.915688     1.220930
  H     -4.343454     0.957499    -0.999945
  H     -4.694065    -0.181063     0.301062
  H      1.127568     1.845930     0.270506
  C      3.985744    -1.331603     0.751629
  H      3.331862    -2.097756     1.168354
  H      4.912468    -1.816584     0.429630
  H      4.232599    -0.615510     1.537817
  S      0.899292    -2.376732    -0.328600

45
trans42 SCF Done: -1079.20203996 A.U.
  N     -1.990221     0.181306     0.020954
  C     -0.885946    -0.499966    -0.373106
  C     -1.991798     1.632210     0.312121
  H     -1.100547     1.903249     0.873992
  H     -2.829655     1.822952     0.982094
  C     -3.285662    -0.518563     0.245588
  C     -3.535619    -0.685942     1.747247
  C     -4.456138     0.147098    -0.478878
  H     -3.687238     0.273687     2.251044
  H     -4.433530    -1.289262     1.907333
  H     -2.694083    -1.197343     2.221461
  H     -5.345352    -0.476515    -0.352758
  H     -4.695135     1.138721    -0.084559
  H     -4.257185     0.233189    -1.549609
  C      0.423143     0.286527    -0.343174
  H      0.168668     1.308235    -0.623888
  C      1.568982    -0.102206    -1.319861
  C      1.020359     0.370067     1.100928
  H      1.151279    -0.237414    -2.321506
  C      2.349776    -1.367168    -0.906829
  C      2.560267     1.087514    -1.312565
  H      0.218403     0.556474     1.821480
  C      1.750770    -0.930725     1.484455
  C      2.017838     1.547148     1.113909
  H      3.167916    -1.521765    -1.620865
  H      1.703850    -2.241472    -0.951994
  C      2.917671    -1.192937     0.511789
  H      2.058544     2.006879    -1.638125
  H      3.368615     0.895045    -2.026612
  C      3.150516     1.278840     0.102879
  H      1.054467    -1.773863     1.468077
  H      2.126893    -0.837357     2.510057
  H      1.499472     2.481799     0.867907
  H      2.437311     1.666316     2.119582
  H      3.442505    -2.105987     0.811776
  C      3.895614    -0.002030     0.528932
  H      3.843771     2.126764     0.097165
  H      4.320658     0.129517     1.531338
  H      4.731535    -0.196311    -0.153029
  H     -3.147460    -1.506576    -0.186081
  C     -2.127136     2.512523    -0.934053
  H     -3.070758     2.333734    -1.450148
  H     -2.092204     3.566513    -0.641713
  H     -1.318289     2.332083    -1.645466
  S     -0.932920    -2.127172    -0.827495

45
TS42 SCF Done: -1079.16768438 A.U.
  C     -2.842699     1.594266     0.354834
  H     -3.692314     1.586249     1.043394
  H     -3.248314     1.663350    -0.665272
  C     -1.010021     0.130735    -0.326506
  N     -2.132645     0.318097     0.565452
  S     -1.207079    -0.046642    -1.952682
  C     -3.063581    -0.834784     0.758921
  C     -2.299494    -2.096028     1.158098
  C     -4.045989    -1.136356    -0.384832
  H     -1.725152    -2.495688     0.318045
  H     -1.617560    -1.898523     1.988430
  H     -3.004752    -2.870979     1.470160
  H     -4.783277    -1.866906    -0.035600
  H     -4.588777    -0.244608    -0.705529
  H     -3.539914    -1.554929    -1.255916
  C      0.328928     0.166785     0.390619
  H      0.055952     0.409508     1.419424
  C      1.346078     1.263389    -0.072318
  C      1.103060    -1.196064     0.452400
  H      0.819180     2.213320    -0.186417
  C      2.064748     0.908377    -1.386993
  C      2.401412     1.392981     1.048683
  H      0.408482    -1.995617     0.711356
  C      1.808439    -1.530683    -0.873958
  C      2.161748    -1.060857     1.568243
  H      2.769088     1.713008    -1.630351
  H      1.351696     0.843319    -2.209824
  C      2.819606    -0.424464    -1.231386
  H      1.920350     1.677623     1.991263
  H      3.105969     2.192611     0.792622
  C      3.159296     0.060010     1.216093
  H      1.078989    -1.646922    -1.678462
  H      2.325005    -2.491842    -0.764830
  H      1.674215    -0.851031     2.526974
  H      2.694448    -2.012504     1.679135
  H      3.318098    -0.675368    -2.173492
  C      3.866443    -0.294404    -0.107584
  H      3.899224     0.157751     2.017565
  H      4.420212    -1.234211     0.003809
  H      4.596998     0.482207    -0.363061
  C     -1.974093     2.814965     0.641005
  H     -2.581456     3.722797     0.579673
  H     -1.534686     2.759250     1.640716
  H     -1.165676     2.913799    -0.086521
  H     -3.657547    -0.523263     1.625548

48
cis43 SCF Done: -795.551913202 A.U.
  O      0.921537     1.280298     1.745283
  N      1.909558     0.347366    -0.106730
  C      0.805216     0.576646     0.755967
  C      2.792625     1.527778    -0.226081
  H      3.589870     1.257246    -0.918910
  H      3.259802     1.787648     0.730151
  C      2.628797    -0.984337    -0.089957
  C      3.958697    -0.868684     0.692526
  C      1.814264    -2.073023     0.625573
  C      2.908785    -1.410151    -1.538708
  H      4.682660    -0.214092     0.205778
  H      4.417279    -1.858180     0.769205
  H      0.876762    -2.302385     0.126518
  H      2.402229    -2.993730     0.643460
  H      1.603607    -1.796662     1.661724
  H      3.479848    -2.343428    -1.562894
  H      1.975086    -1.560720    -2.084250
  H      3.490136    -0.650719    -2.068186
  C     -0.617993     0.155271     0.310129
  C     -1.298823    -0.745471     1.372655
  C     -1.426576     1.494439     0.243938
  C     -0.713632    -0.497291    -1.087231
  H     -1.241220    -0.249733     2.346249
  H     -0.769332    -1.696953     1.460987
  C     -2.766734    -1.013022     0.987872
  H     -0.966206     2.158540    -0.495616
  H     -1.365001     1.993197     1.212987
  C     -2.895967     1.232407    -0.130763
  H     -0.160508    -1.434962    -1.126230
  H     -0.256094     0.164536    -1.827961
  C     -2.186758    -0.774388    -1.453404
  H     -3.217160    -1.668044     1.741276
  C     -3.538867     0.318001     0.928739
  C     -2.817214    -1.698362    -0.392202
  H     -3.425882     2.190603    -0.162476
  C     -2.966046     0.551473    -1.508933
  H     -2.220331    -1.263623    -2.432769
  H     -3.519228     0.806955     1.909363
  H     -4.590300     0.133716     0.679266
  H     -2.278366    -2.652832    -0.357227
  H     -3.855329    -1.924973    -0.661198
  H     -4.009996     0.366526    -1.787601
  H     -2.537330     1.207227    -2.275704
  H      3.783883    -0.497548     1.705643
  C      2.061996     2.742263    -0.794296
  H      1.605200     2.504861    -1.759280
  H      1.283760     3.101156    -0.118569
  H      2.772353     3.561125    -0.943831

48
trans43 SCF Done: -795.560481191 A.U.
  C     -1.669742     1.509786    -0.682494
  H     -0.710820     1.541052    -1.188403
  H     -2.408346     1.581030    -1.486876
  C     -0.756947    -0.727147    -0.118705
  N     -1.806813     0.179216    -0.052216
  O     -0.972889    -1.932413    -0.205918
  C     -3.212146    -0.378729     0.078660
  C     -3.642104    -1.060459    -1.233142
  C     -3.291342    -1.356568     1.268453
  C     -4.206598     0.754841     0.391487
  H     -3.615679    -0.350775    -2.066201
  H     -2.989027    -1.899479    -1.467195
  H     -4.668261    -1.429938    -1.144950
  H     -2.874982    -0.890233     2.166378
  H     -4.340656    -1.591816     1.467137
  H     -2.760108    -2.284871     1.081142
  H     -5.198464     0.312676     0.509200
  H     -3.955489     1.262342     1.325108
  H     -4.281903     1.494823    -0.406353
  C      0.741684    -0.288286    -0.031970
  C      1.329345    -0.176299    -1.467604
  C      1.494434    -1.447367     0.689997
  C      1.049202     1.010702     0.753262
  H      1.132966    -1.108443    -2.006781
  H      0.837850     0.626750    -2.026660
  C      2.845621     0.098584    -1.408946
  H      1.294472    -2.384012     0.170148
  H      1.094890    -1.555816     1.704491
  C      3.009807    -1.187694     0.742900
  H      0.588267     1.879222     0.290501
  H      0.641855     0.930513     1.766871
  C      2.569952     1.271897     0.804272
  H      3.227703     0.192099    -2.431179
  C      3.555595    -1.064969    -0.692405
  C      3.104412     1.406968    -0.636043
  H      3.493035    -2.030314     1.249015
  C      3.287092     0.113122     1.514429
  H      2.744532     2.206189     1.348753
  H      4.637537    -0.889357    -0.672417
  H      3.389049    -2.000229    -1.238801
  H      2.612952     2.246912    -1.141842
  H      4.178218     1.625683    -0.619320
  H      2.926822     0.023361     2.545899
  H      4.365035     0.307114     1.563283
  C     -1.791075     2.729258     0.244414
  H     -1.301397     3.590529    -0.221688
  H     -2.825240     3.009408     0.439723
  H     -1.307151     2.544530     1.204484

48
TS432 SCF Done: -795.550142752 A.U.
  C     -2.263691     1.689947    -0.499556
  H     -3.335612     1.779923    -0.327556
  H     -2.131209     1.754709    -1.587241
  C     -0.777686    -0.184034    -0.830915
  N     -1.827894     0.359283    -0.002927
  O     -1.007281    -0.684828    -1.911728
  C     -2.932137    -0.614164     0.316836
  C     -3.676176    -0.062834     1.545652
  C     -3.921712    -0.846968    -0.842516
  H     -2.982082     0.084264     2.376936
  H     -4.168159     0.890846     1.340221
  H     -4.452316    -0.766908     1.859173
  H     -3.407110    -1.251084    -1.714336
  H     -4.697455    -1.554894    -0.534307
  H     -4.423428     0.077625    -1.139763
  C     -1.570732     2.863613     0.189030
  H     -0.496993     2.880206    -0.005869
  H     -1.988054     3.807367    -0.178192
  H     -1.719359     2.818169     1.271011
  C     -2.295680    -1.957934     0.713233
  H     -1.807320    -2.445326    -0.132622
  H     -1.562436    -1.821734     1.512142
  H     -3.070522    -2.636383     1.078668
  C      0.667533    -0.114404    -0.314890
  C      0.802319     0.310983     1.162256
  C      1.451613     0.886861    -1.212862
  C      1.313815    -1.518579    -0.487575
  H      0.347661     1.289398     1.318281
  H      0.255852    -0.390844     1.798879
  C      2.288951     0.349711     1.570964
  H      1.014987     1.887327    -1.128273
  H      1.356057     0.576930    -2.257590
  C      2.933089     0.926539    -0.794033
  H      0.772510    -2.245078     0.128418
  H      1.213221    -1.835495    -1.528207
  C      2.796554    -1.480691    -0.074756
  H      2.361006     0.659431     2.618930
  C      3.040034     1.359737     0.681172
  C      2.911017    -1.048967     1.399474
  H      3.462335     1.644159    -1.430025
  C      3.551520    -0.474344    -0.964663
  H      3.225977    -2.480071    -0.202622
  H      4.093160     1.414617     0.979956
  H      2.615681     2.362323     0.810591
  H      2.395056    -1.770645     2.043612
  H      3.962871    -1.035293     1.707657
  H      3.494895    -0.784533    -2.014300
  H      4.612510    -0.452207    -0.690372

48
cis44 SCF Done: -795.565381395 A.U.
  O     -0.492626     1.977222    -0.349542
  N     -2.038768     0.324640    -0.306725
  C     -0.736321     0.777469    -0.192773
  C     -3.010434     1.398267    -0.609968
  H     -3.858324     0.972389    -1.138197
  H     -2.523573     2.090692    -1.294526
  C     -2.536957    -1.069705     0.004319
  C     -1.928521    -2.103881    -0.967813
  C     -2.267660    -1.418591     1.483927
  C     -4.065564    -1.165279    -0.191565
  H     -2.126841    -1.801989    -1.999497
  H     -0.854524    -2.234681    -0.858761
  H     -2.393482    -3.080094    -0.803805
  H     -2.793778    -0.714363     2.133437
  H     -2.633976    -2.425424     1.704126
  H     -1.212233    -1.386671     1.749311
  H     -4.376829    -2.171698     0.097524
  H     -4.618365    -0.463101     0.433730
  H     -4.360384    -1.022532    -1.233079
  C      0.420309    -0.177920     0.079278
  H      0.031708    -1.152283     0.348564
  C      1.331863     0.256969     1.262874
  C      1.311673    -0.394809    -1.180163
  H      0.707161     0.464510     2.138534
  C      2.187098     1.495197     0.927059
  C      2.275009    -0.929268     1.565404
  H      0.673346    -0.646114    -2.033713
  C      2.150816     0.856519    -1.505365
  C      2.258767    -1.575290    -0.874820
  H      2.826337     1.729451     1.787243
  H      1.545270     2.355621     0.740947
  C      3.060401     1.204307    -0.309190
  H      1.694244    -1.818682     1.838562
  H      2.910101    -0.685223     2.424638
  C      3.154299    -1.228874     0.332498
  H      1.496826     1.699430    -1.734926
  H      2.761940     0.655546    -2.393626
  H      1.679292    -2.483091    -0.667843
  H      2.881065    -1.785663    -1.752301
  H      3.656361     2.090596    -0.551546
  C      3.996473     0.017003    -0.008120
  H      3.815189    -2.074444     0.551995
  H      4.636583    -0.190097    -0.874126
  H      4.658440     0.263143     0.830622
  C     -3.473971     2.163391     0.630897
  H     -3.986922     1.511013     1.342661
  H     -2.618917     2.619088     1.133593
  H     -4.167014     2.961393     0.344994

48
trans44 SCF Done: -795.560099821 A.U.
  C      1.972365     1.749240     0.441118
  H      3.047732     1.916901     0.431541
  H      1.650969     1.891805     1.478403
  C      0.773780    -0.068167    -0.829852
  N      1.785122     0.337898     0.024387
  O      0.962217    -0.931632    -1.681628
  C      2.989172    -0.556364     0.217612
  C      2.573191    -2.038989     0.304349
  C      3.994928    -0.348976    -0.925561
  C      3.643970    -0.224341     1.577193
  H      1.778100    -2.172006     1.043449
  H      2.229815    -2.433508    -0.647010
  H      3.435607    -2.625801     0.631111
  H      4.319841     0.694694    -0.981784
  H      4.885047    -0.966582    -0.770860
  H      3.539199    -0.623199    -1.877895
  H      4.433355    -0.953066     1.773637
  H      4.108068     0.761699     1.612764
  H      2.912785    -0.292078     2.387659
  C     -0.643868     0.516455    -0.656476
  H     -0.649852     1.474330    -1.184364
  C     -1.089247     0.759792     0.809678
  C     -1.706832    -0.376554    -1.351862
  H     -0.356397     1.371314     1.336044
  C     -1.247883    -0.584836     1.547851
  C     -2.441815     1.502207     0.802747
  H     -1.386328    -0.572270    -2.376194
  C     -1.874870    -1.713025    -0.601409
  C     -3.054720     0.373399    -1.352919
  H     -1.533115    -0.397486     2.589672
  H     -0.290461    -1.115730     1.568366
  C     -2.318275    -1.445838     0.849309
  H     -2.336264     2.469187     0.296199
  H     -2.750987     1.711940     1.833477
  C     -3.508437     0.646466     0.094485
  H     -0.935078    -2.270008    -0.619451
  H     -2.623490    -2.327077    -1.115666
  H     -2.962091     1.317938    -1.902498
  H     -3.808060    -0.228117    -1.874648
  H     -2.429928    -2.395978     1.382701
  C     -3.663947    -0.691932     0.845270
  H     -4.465017     1.180022     0.088602
  H     -4.434170    -1.304836     0.362593
  H     -3.996645    -0.507720     1.873873
  C      1.380878     2.844584    -0.447174
  H      1.572996     2.644689    -1.504953
  H      0.310763     2.990870    -0.307871
  H      1.869682     3.789106    -0.190725

48
TS441 SCF Done: -795.550111869 A.U.
  C     -1.857591     1.476502    -0.829689
  H     -2.788971     1.480865    -1.403677
  H     -1.068377     1.442572    -1.584902
  C     -0.759121    -0.655501    -0.479934
  N     -1.794112     0.231127    -0.020108
  O     -0.955759    -1.512591    -1.316576
  C     -3.110297    -0.433955     0.288213
  C     -3.980129     0.577241     1.054507
  C     -3.888968    -0.926974    -0.949776
  H     -3.453277     0.959366     1.932161
  H     -4.274949     1.422755     0.429023
  H     -4.897937     0.086672     1.389872
  H     -3.335588    -1.699604    -1.480624
  H     -4.854359    -1.336762    -0.636672
  H     -4.095407    -0.112441    -1.649231
  C      0.565631    -0.605732     0.284485
  H      0.273541    -1.145140     1.200974
  C      1.104967     0.768948     0.742800
  C      1.700781    -1.399955    -0.399484
  H      0.299103     1.326525     1.220329
  C      1.682176     1.558449    -0.450174
  C      2.235759     0.527415     1.767261
  H      1.309394    -2.357504    -0.747099
  C      2.251203    -0.599854    -1.597596
  C      2.829881    -1.631527     0.624955
  H      2.062866     2.523960    -0.097470
  H      0.904167     1.776621    -1.186521
  C      2.814721     0.751498    -1.113973
  H      1.843394    -0.010073     2.638365
  H      2.613969     1.490925     2.127822
  C      3.378265    -0.277962     1.116907
  H      1.458005    -0.439014    -2.335144
  H      3.037421    -1.178782    -2.095301
  H      2.453976    -2.217578     1.471992
  H      3.633379    -2.215918     0.162084
  H      3.211422     1.311572    -1.967435
  C      3.937939     0.507966    -0.086043
  H      4.173546    -0.445655     1.850979
  H      4.757779    -0.052099    -0.550750
  H      4.352072     1.465831     0.250294
  C     -1.740077     2.783488    -0.045199
  H     -0.762789     2.885714     0.427515
  H     -1.869087     3.629665    -0.729165
  H     -2.499821     2.861311     0.733125
  C     -2.827708    -1.621540     1.224454
  H     -2.252339    -2.405854     0.728580
  H     -2.280231    -1.290035     2.111113
  H     -3.770637    -2.066095     1.552846

45
cis45 SCF Done: -756.246065562 A.U.
  O      1.072584    -2.140547    -0.679703
  N      2.038230    -0.163768    -0.224666
  C      0.923572    -0.954545    -0.379526
  C      3.336621    -0.840387    -0.410621
  H      4.088555    -0.074037    -0.598817
  H      3.277182    -1.465503    -1.303012
  C      2.077803     1.293844     0.011483
  C      2.884635     1.646180     1.266638
  C      2.575278     2.055145    -1.225157
  H      3.943218     1.397354     1.157701
  H      2.817280     2.721014     1.458374
  H      2.495874     1.117147     2.140040
  H      2.480617     3.132918    -1.062698
  H      3.626279     1.846136    -1.440291
  H      1.988037     1.787157    -2.106858
  H      1.060343     1.613723     0.193514
  C      3.750473    -1.691603     0.790449
  H      3.012738    -2.473581     0.975036
  H      4.715040    -2.171227     0.594937
  H      3.849879    -1.083106     1.692792
  C     -0.515805    -0.415262    -0.156051
  C     -0.720791     0.106257     1.295121
  C     -1.498585    -1.603774    -0.350992
  C     -0.914986     0.673389    -1.192827
  H     -0.481783    -0.700744     1.996668
  H     -0.049322     0.932935     1.532020
  C     -2.177446     0.569990     1.496638
  H     -1.240308    -2.404539     0.346058
  H     -1.372812    -2.016020    -1.354883
  C     -2.958881    -1.163906    -0.136289
  H     -0.262079     1.545193    -1.143350
  H     -0.807393     0.257585    -2.200870
  C     -2.369510     1.128558    -0.958734
  H     -2.285746     0.963088     2.513204
  C     -3.131644    -0.619882     1.293424
  C     -2.509136     1.677743     0.475875
  H     -3.612187    -2.030641    -0.282443
  C     -3.322943    -0.063634    -1.149234
  H     -2.612602     1.917188    -1.678906
  H     -4.168940    -0.305232     1.457487
  H     -2.911861    -1.405727     2.025125
  H     -1.837840     2.533511     0.617899
  H     -3.530121     2.041323     0.638462
  H     -3.240377    -0.449841    -2.171630
  H     -4.361878     0.255990    -1.006449

45
trans45 SCF Done: -756.243343796 A.U.
  C     -1.803054     1.616462    -0.690201
  H     -0.768423     1.795090    -0.953763
  H     -2.375067     1.736157    -1.617290
  C     -0.995284    -0.645836     0.158232
  N     -1.975863     0.232774    -0.232473
  O     -1.312666    -1.764990     0.563311
  C     -3.400558    -0.208788    -0.187921
  C     -3.685132    -1.354809    -1.165220
  C     -3.898446    -0.499527     1.232104
  H     -3.327300    -1.103544    -2.168259
  H     -3.202084    -2.276546    -0.843842
  H     -4.764297    -1.527099    -1.224694
  H     -3.670838     0.335424     1.900425
  H     -4.984362    -0.636713     1.218064
  H     -3.437798    -1.400699     1.634167
  C      0.517526    -0.292022     0.072038
  C      0.969259    -0.109454    -1.405074
  C      1.312634    -1.500258     0.641865
  C      0.913214     0.948975     0.919981
  H      0.723508    -1.019025    -1.964373
  H      0.438276     0.709613    -1.893607
  C      2.486152     0.159874    -1.472393
  H      1.049534    -2.401758     0.084637
  H      1.009023    -1.677289     1.676907
  C      2.831499    -1.256811     0.567846
  H      0.393263     1.848944     0.594761
  H      0.622769     0.774919     1.962165
  C      2.431926     1.201806     0.826593
  H      2.771442     0.316744    -2.518199
  C      3.250433    -1.046429    -0.898657
  C      2.822244     1.420254    -0.649526
  H      3.347920    -2.131911     0.976498
  C      3.197386    -0.007845     1.389000
  H      2.675880     2.098127     1.406993
  H      4.331261    -0.874741    -0.963980
  H      3.028954    -1.944592    -1.486418
  H      2.288868     2.288533    -1.055260
  H      3.893497     1.639331    -0.723841
  H      2.936823    -0.159660     2.442778
  H      4.277679     0.173862     1.345275
  C     -2.258501     2.656324     0.337205
  H     -2.091620     3.665114    -0.053285
  H     -3.322481     2.560384     0.566628
  H     -1.701942     2.551250     1.271672
  H     -3.957911     0.659085    -0.548560

45
TS45 SCF Done: -756.222207676 A.U.
  C      2.734973     1.522355     0.327784
  H      3.479280     1.279288     1.097391
  H      2.007431     2.182784     0.806215
  C      0.945627    -0.009383     0.799146
  N      1.997509     0.322524    -0.135639
  O      1.175723    -0.180123     1.977885
  C      2.886384    -0.823622    -0.494147
  C      3.591375    -1.497049     0.696572
  H      2.884068    -2.048399     1.319813
  H      4.339645    -2.202996     0.322723
  H      4.104313    -0.774733     1.334487
  C      3.390174     2.272087    -0.829429
  H      2.648289     2.537100    -1.587583
  H      3.852314     3.192884    -0.459805
  H      4.175370     1.685392    -1.312815
  C      2.144454    -1.865201    -1.333284
  H      1.321677    -2.319721    -0.772875
  H      1.742423    -1.424155    -2.246637
  H      2.829983    -2.669485    -1.614620
  C     -0.506544    -0.013840     0.298580
  C     -0.680152     0.176332    -1.222137
  C     -1.213088     1.174697     1.023828
  C     -1.204082    -1.329155     0.734859
  H     -0.186104     1.098584    -1.538534
  H     -0.198180    -0.640688    -1.759983
  C     -2.178686     0.215030    -1.587096
  H     -0.732512     2.116698     0.734534
  H     -1.086030     1.058897     2.103259
  C     -2.707421     1.212970     0.656959
  H     -0.722092    -2.180349     0.241182
  H     -1.078309    -1.463145     1.812407
  C     -2.698562    -1.287382     0.364125
  H     -2.275781     0.341828    -2.670529
  C     -2.859597     1.392552    -0.865082
  C     -2.846634    -1.106477    -1.159057
  H     -3.178446     2.052716     1.179062
  C     -3.374280    -0.107363     1.089467
  H     -3.168293    -2.227288     0.672801
  H     -3.921140     1.438304    -1.134349
  H     -2.405263     2.339432    -1.179443
  H     -2.381821    -1.949242    -1.684196
  H     -3.907323    -1.099603    -1.435348
  H     -3.287420    -0.234280     2.174590
  H     -4.443782    -0.082722     0.850920
  H      3.655716    -0.383095    -1.132800

45
cis46 SCF Done: -756.250357369 A.U.
  O      0.805880    -1.997058    -0.328560
  N      2.085359    -0.146764    -0.154632
  C      0.885492    -0.803745    -0.033167
  C      3.226351    -0.944729    -0.636223
  H      3.991647    -0.253915    -0.990641
  H      2.894052    -1.531795    -1.494432
  C      2.318445     1.282160     0.140913
  C      3.370442     1.470573     1.240835
  C      2.675382     2.075256    -1.124699
  H      4.355758     1.119720     0.922828
  H      3.462027     2.531993     1.488893
  H      3.088329     0.929154     2.147221
  H      2.693789     3.145531    -0.899795
  H      3.661379     1.804822    -1.511912
  H      1.941273     1.902864    -1.915314
  C     -0.329272    -0.027548     0.486595
  H      0.016670     0.593376     1.319815
  C     -1.452127    -0.936212     1.054008
  C     -0.954922     0.920622    -0.578909
  H     -1.014289    -1.636583     1.770922
  C     -2.184420    -1.723874    -0.052851
  C     -2.475662    -0.022916     1.765027
  H     -0.177330     1.541122    -1.030208
  C     -1.654635     0.104039    -1.683815
  C     -1.984601     1.826175     0.126663
  H     -2.980570    -2.323943     0.404376
  H     -1.491124    -2.407356    -0.541337
  C     -2.788797    -0.744856    -1.075385
  H     -1.992796     0.530916     2.579313
  H     -3.262486    -0.636566     2.218265
  C     -3.097140     0.962514     0.752144
  H     -0.932562    -0.544999    -2.189972
  H     -2.057719     0.790141    -2.437932
  H     -1.489220     2.425930     0.899768
  H     -2.416804     2.527415    -0.596701
  H     -3.290498    -1.306250    -1.870687
  C     -3.805047     0.174003    -0.368520
  H     -3.819264     1.607967     1.263611
  H     -4.253925     0.869589    -1.087847
  H     -4.620624    -0.426012     0.051584
  H      1.382378     1.683494     0.519195
  C      3.813178    -1.876194     0.426070
  H      3.058412    -2.585322     0.768286
  H      4.649059    -2.443321     0.003838
  H      4.183896    -1.315782     1.287647

45
trans46 SCF Done: -756.248864007 A.U.
  C      2.079211     1.678081     0.686761
  H      1.085203     1.973981     1.012049
  H      2.711234     1.722207     1.579094
  C      0.963296    -0.352763    -0.286763
  N      2.064129     0.284171     0.224548
  O      1.038033    -1.506892    -0.709429
  C      3.382165    -0.405783     0.245245
  C      3.384674    -1.597008     1.209381
  C      3.889207    -0.776949    -1.153149
  H      3.046075    -1.289708     2.203313
  H      2.729729    -2.389576     0.847965
  H      4.398808    -1.997034     1.304551
  H      3.858015     0.089363    -1.819634
  H      4.927220    -1.117643    -1.087172
  H      3.287660    -1.572157    -1.591469
  C     -0.361714     0.415338    -0.290659
  H     -0.138599     1.460691    -0.523098
  C     -1.064086     0.381852     1.100097
  C     -1.373366    -0.064523    -1.364986
  H     -0.352136     0.663830     1.881898
  C     -1.608378    -1.029720     1.397779
  C     -2.229233     1.391564     1.072378
  H     -0.874162    -0.089018    -2.338375
  C     -1.955176    -1.458240    -1.048285
  C     -2.533258     0.956247    -1.392948
  H     -2.069960    -1.034673     2.392166
  H     -0.788817    -1.754752     1.416196
  C     -2.643456    -1.433284     0.328555
  H     -1.846571     2.401769     0.883384
  H     -2.724769     1.412539     2.050024
  C     -3.239781     0.989848    -0.020302
  H     -1.161587    -2.203881    -1.064469
  H     -2.683483    -1.724329    -1.824112
  H     -2.157658     1.955034    -1.646513
  H     -3.250351     0.676539    -2.173081
  H     -3.037603    -2.428339     0.560714
  C     -3.796725    -0.410455     0.307456
  H     -4.058579     1.716852    -0.047490
  H     -4.541397    -0.703515    -0.441769
  H     -4.306508    -0.391350     1.278284
  H      4.070562     0.342047     0.647569
  C      2.597015     2.654604    -0.370882
  H      2.601006     3.675853     0.022689
  H      3.617346     2.406721    -0.674878
  H      1.963782     2.631626    -1.262295

45
TS46 SCF Done: -756.221637981 A.U.
  C     -2.335132    -0.943425    -1.201278
  H     -1.523416    -1.107175    -1.919019
  H     -3.178079    -0.570033    -1.786747
  C     -0.874469    -0.166513     0.624657
  N     -1.918412     0.156830    -0.314077
  O     -1.044790    -0.915367     1.562270
  C     -2.956130     1.037842     0.278096
  C     -3.553973     1.948801    -0.799181
  C     -4.055125     0.319375     1.076173
  H     -2.765401     2.484348    -1.333229
  H     -4.137346     1.380401    -1.529563
  H     -4.227707     2.680903    -0.343853
  H     -3.621920    -0.347929     1.822927
  H     -4.685145     1.052869     1.589637
  H     -4.701898    -0.266400     0.416846
  H     -2.409753     1.681654     0.977714
  C      0.428311     0.573088     0.373892
  H      0.140459     1.632464     0.454246
  C      0.978943     0.369314    -1.065704
  C      1.544225     0.270676     1.397266
  H      0.179559     0.569630    -1.782056
  C      1.498803    -1.073518    -1.230139
  C      2.139304     1.360041    -1.287702
  H      1.146016     0.386030     2.408935
  C      2.072402    -1.168047     1.212896
  C      2.700198     1.265766     1.164159
  H      1.867847    -1.213823    -2.252652
  H      0.685023    -1.792887    -1.083678
  C      2.626930    -1.344387    -0.214107
  H      1.774320     2.389465    -1.194449
  H      2.528256     1.247134    -2.306325
  C      3.260350     1.096046    -0.263381
  H      1.272874    -1.887325     1.403731
  H      2.862740    -1.360268     1.947696
  H      2.348950     2.294318     1.310077
  H      3.492769     1.089971     1.900383
  H      2.995767    -2.367679    -0.341081
  C      3.778864    -0.345286    -0.444044
  H      4.078899     1.805794    -0.423437
  H      4.591677    -0.543529     0.264269
  H      4.192120    -0.470589    -1.451909
  C     -2.706730    -2.298527    -0.578934
  H     -3.537921    -2.222138     0.122564
  H     -2.998221    -2.986179    -1.380729
  H     -1.863874    -2.741381    -0.045935
