32
1     el energy= -1902.63611600
P    -2.135421 -0.794709  0.129112
O    -3.467321 -0.933894 -0.746127
O    -2.487672  0.179232  1.349381
C    -4.390958  0.164360 -0.887555
H    -4.753366  0.475491  0.093575
H    -3.916323  1.000830 -1.406993
H    -5.215367 -0.214949 -1.486975
C    -2.375191  1.618678  1.348372
H    -2.896505  2.056219  0.496164
H    -2.842680  1.944191  2.275513
H    -1.323979  1.910260  1.330310
S    -1.465469 -2.502721  0.743316
S    -0.902893  0.269448 -1.200113
C     0.673123  0.228109 -0.238751
C     1.297232  1.606981 -0.385157
O     0.907914  2.427618  0.586556
C     1.410889  3.769165  0.498113
C     1.603499 -0.847077 -0.774624
C     2.886890 -0.854237  0.023544
O     3.713946 -1.814747 -0.381216
C     4.964487 -1.887345  0.317310
O     2.028209  1.917195 -1.294631
O     3.134593 -0.078753  0.921005
H     0.443953  0.060362  0.816337
H     0.995099  4.296354  1.352917
H     2.500652  3.759781  0.542057
H     1.085714  4.229055 -0.436027
H     1.131187 -1.830988 -0.709356
H     1.844232 -0.656990 -1.824518
H     5.508782 -2.712157 -0.136000
H     5.514687 -0.952564  0.200126
H     4.791842 -2.076897  1.377671

32
TS1     el energy= -1902.57270276
P    -1.859168 -0.172429 -0.235033
O    -3.177678  0.376695 -0.943206
O    -2.478121 -1.360905  0.646399
C    -4.316313  0.754966 -0.138167
H    -4.686922 -0.111715  0.409437
H    -4.040180  1.554050  0.553072
H    -5.067287  1.114466 -0.837773
C    -1.617336 -2.152038  1.482326
H    -1.088628 -1.512708  2.193700
H    -2.264579 -2.849771  2.009377
H    -0.892687 -2.694250  0.869713
S    -0.703073 -0.884605 -1.718769
S    -0.963052  1.189979  0.912496
C     1.454589  0.733993  0.743347
C     1.686714  2.200091  0.554134
O     1.807664  2.527776 -0.728971
C     2.010162  3.923897 -0.987653
C     1.818812 -0.190132 -0.240244
C     2.042953 -1.586038  0.220245
O     2.663140 -2.311629 -0.710558
C     2.843692 -3.696429 -0.387573
O     1.754587  2.979513  1.475999
O     1.649205 -2.028314  1.278756
H     1.383769  0.410760  1.775287
H     2.086602  4.015533 -2.068007
H     1.162339  4.497718 -0.609950
H     2.926671  4.265210 -0.504673
H     0.676539 -0.438393 -0.931786
H     2.383429  0.160679 -1.100593
H     3.357444 -4.134272 -1.239908
H     3.444611 -3.797385  0.517280
H     1.874381 -4.174432 -0.235146

32
2     el energy= -1902.61179855
P     1.873525 -0.546707  0.111114
O     3.311691 -1.171100  0.427470
O     1.843667 -0.704089 -1.484402
C     4.482023 -0.438318  0.007263
H     4.462990 -0.294949 -1.074493
H     4.522375  0.525486  0.518575
H     5.335131 -1.050236  0.291599
C     0.727994 -0.205332 -2.241997
H     0.574476  0.858029 -2.036613
H     0.985746 -0.351676 -3.288953
H    -0.174838 -0.773172 -1.995518
S     0.587428 -2.075146  0.733673
S     1.523845  1.228042  0.809857
C    -1.931357  1.107921 -0.728581
C    -1.394682  2.464407 -0.451822
O    -1.505049  2.823751  0.826664
C    -0.898507  4.076979  1.160628
C    -2.128521  0.189299  0.214974
C    -2.533114 -1.186540 -0.181383
O    -2.787260 -1.943787  0.886441
C    -3.128356 -3.305773  0.602298
O    -0.891365  3.154770 -1.311589
O    -2.607899 -1.580425 -1.325462
H    -2.080449  0.867860 -1.776956
H    -1.068770  4.214443  2.225708
H     0.171090  4.042283  0.942655
H    -1.359732  4.883772  0.588966
H     0.273202 -1.495890  1.902291
H    -1.975368  0.397292  1.268577
H    -3.295489 -3.777686  1.567394
H    -4.030332 -3.348664 -0.009977
H    -2.306432 -3.791450  0.072304

31
3     el energy= -1902.18212028
P    -1.788581 -0.731723 -0.171732
O    -3.253755 -1.384235 -0.450478
O    -1.860784 -0.772501  1.462267
C    -4.415450 -0.717637  0.051813
H    -4.385026 -0.668177  1.142805
H    -4.485953  0.293004 -0.359511
H    -5.274282 -1.306798 -0.268983
C    -0.761920 -0.253419  2.206710
H    -0.628979  0.814945  2.003837
H    -0.998566 -0.400323  3.260829
H     0.160956 -0.789913  1.957558
S    -0.454063 -2.036708 -0.847642
S    -1.695713  1.153018 -0.801039
C     1.845244  1.187561  0.740032
C     1.243489  2.513494  0.457965
O     1.342164  2.876512 -0.821632
C     0.653220  4.082061 -1.164133
C     2.115298  0.285851 -0.201350
C     2.601541 -1.062059  0.195490
O     3.004618 -1.765804 -0.863629
C     3.413297 -3.107330 -0.582955
O     0.714561  3.189444  1.314783
O     2.642798 -1.473737  1.335536
H     1.982848  0.950176  1.790290
H     0.822493  4.229448 -2.228374
H    -0.412948  3.968970 -0.956077
H     1.050383  4.922144 -0.591938
H     1.970414  0.485676 -1.256967
H     3.702814 -3.537501 -1.538903
H     4.255105 -3.111438  0.111422
H     2.580749 -3.663915 -0.147322

32
1     el energy= -1902.63611600
P    -2.135421 -0.794709  0.129112
O    -3.467321 -0.933894 -0.746127
O    -2.487672  0.179232  1.349381
C    -4.390958  0.164360 -0.887555
H    -4.753366  0.475491  0.093575
H    -3.916323  1.000830 -1.406993
H    -5.215367 -0.214949 -1.486975
C    -2.375191  1.618678  1.348372
H    -2.896505  2.056219  0.496164
H    -2.842680  1.944191  2.275513
H    -1.323979  1.910260  1.330310
S    -1.465469 -2.502721  0.743316
S    -0.902893  0.269448 -1.200113
C     0.673123  0.228109 -0.238751
C     1.297232  1.606981 -0.385157
O     0.907914  2.427618  0.586556
C     1.410889  3.769165  0.498113
C     1.603499 -0.847077 -0.774624
C     2.886890 -0.854237  0.023544
O     3.713946 -1.814747 -0.381216
C     4.964487 -1.887345  0.317310
O     2.028209  1.917195 -1.294631
O     3.134593 -0.078753  0.921005
H     0.443953  0.060362  0.816337
H     0.995099  4.296354  1.352917
H     2.500652  3.759781  0.542057
H     1.085714  4.229055 -0.436027
H     1.131187 -1.830988 -0.709356
H     1.844232 -0.656990 -1.824518
H     5.508782 -2.712157 -0.136000
H     5.514687 -0.952564  0.200126
H     4.791842 -2.076897  1.377671

40
4     el energy= -2131.32754281
P    -2.262854 -0.329514  0.346500
O    -3.044324 -1.688378 -0.039057
O    -3.298714  0.844908  0.017514
C    -3.884736 -1.748097 -1.208138
H    -4.711268 -1.043115 -1.105825
H    -3.307466 -1.536988 -2.113042
H    -4.265948 -2.765793 -1.252835
C    -3.374819  1.578791 -1.219763
H    -3.694461  0.929652 -2.036807
H    -4.119607  2.354328 -1.051142
H    -2.408079  2.024684 -1.451605
S    -1.739052 -0.372288  2.216226
S    -0.735879 -0.346542 -1.092736
C     0.637179  0.491316 -0.208078
C     0.462797  2.001302 -0.168550
O    -0.747403  2.347257  0.275206
C    -1.002435  3.753709  0.384793
C     1.946764  0.090832 -0.864266
C     3.091672  0.421619  0.047567
O     4.258547  0.435365 -0.613000
C     5.416812  0.508499  0.222788
O     1.321554  2.793104 -0.472946
O     2.999429  0.642717  1.235390
H     0.622024  0.131955  0.826643
H    -2.025990  3.837703  0.743894
H    -0.306353  4.205452  1.092740
H    -0.894696  4.230825 -0.590663
H     1.956948 -1.018146 -1.021566
H     2.085427  0.593526 -1.824588
H     6.271603  0.523112 -0.450756
H     5.395803  1.412058  0.833814
H     5.445017 -0.374871  0.864896
O     1.806721 -2.877392 -1.111844
H     1.084662 -2.927857 -0.470046
O     3.844506 -2.376846  0.153252
H     2.911556 -2.646669 -0.388638
H     4.345326 -1.916046 -0.528398
O    -0.696336 -3.404255  0.911303
H    -1.512008 -3.205831  0.432914
H    -0.642042 -2.683644  1.552996

40
TS2     el energy= -2131.32568882
P    -2.272142 -0.391362  0.356567
O    -2.976009 -1.808977  0.031433
O    -3.380724  0.704863 -0.011338
C    -3.776706 -1.969257 -1.154782
H    -4.638276 -1.300725 -1.113621
H    -3.182897 -1.777259 -2.053497
H    -4.109054 -3.005012 -1.157389
C    -3.482648  1.399030 -1.269511
H    -3.726653  0.706250 -2.076985
H    -4.292601  2.114669 -1.140546
H    -2.548730  1.915964 -1.488558
S    -1.752907 -0.340411  2.229752
S    -0.748954 -0.369660 -1.078570
C     0.604372  0.527468 -0.206883
C     0.367542  2.031395 -0.180233
O    -0.885942  2.338094  0.170196
C    -1.184795  3.734563  0.285306
C     1.924138  0.136408 -0.830461
C     3.033520  0.432695  0.091890
O     4.217128  0.552947 -0.555038
C     5.358268  0.644583  0.298476
O     1.219196  2.857879 -0.401601
O     2.957302  0.514413  1.305048
H     0.588227  0.187950  0.835472
H    -2.230300  3.787010  0.582382
H    -0.545559  4.193475  1.040805
H    -1.031068  4.231176 -0.674189
H     1.916501 -1.110175 -0.981857
H     2.086405  0.609638 -1.800943
H     6.217311  0.757319 -0.361144
H     5.275872  1.504109  0.965762
H     5.446803 -0.270098  0.889401
O     1.859986 -2.516405 -1.110787
H     1.211500 -2.744355 -0.427973
O     4.197728 -2.394383 -0.125172
H     3.237725 -2.522358 -0.484378
H     4.530698 -1.694121 -0.696961
O    -0.397093 -3.279799  0.961484
H    -1.222099 -3.175640  0.469073
H    -0.426641 -2.546625  1.591122

40
5     el energy= -2131.40602658
P    -1.957139 -1.071712  0.075418
O    -1.168374 -2.492555 -0.074918
O    -3.453636 -1.643369 -0.235697
C    -1.070915 -3.121805 -1.361679
H    -2.050115 -3.152425 -1.844245
H    -0.352006 -2.583931 -1.982570
H    -0.717624 -4.135976 -1.176379
C    -4.540872 -0.720775 -0.279978
H    -4.400231  0.000232 -1.090362
H    -5.442329 -1.305601 -0.459337
H    -4.632258 -0.189544  0.672714
S    -1.767723 -0.549253  1.974972
S    -1.417622  0.208118 -1.352199
C     0.743239  1.957490  0.593522
C    -0.038872  3.004562 -0.115375
O    -1.174314  3.273987  0.532399
C    -2.028290  4.226796 -0.106070
C     1.987100  1.671729  0.215166
C     2.708610  0.562141  0.880114
O     3.868218  0.297346  0.282504
C     4.535601 -0.888790  0.731662
O     0.303840  3.554901 -1.138704
O     2.298675 -0.047930  1.848882
H     0.253790  1.417173  1.399098
H    -2.893945  4.334348  0.543353
H    -1.513143  5.181847 -0.221841
H    -2.329357  3.857002 -1.088576
H     0.863020 -0.666524 -1.164502
H     2.469486  2.184462 -0.610428
H     5.375535 -1.026906  0.056098
H     4.872920 -0.764259  1.761494
H     3.851560 -1.738153  0.667574
O     1.653687 -1.230641 -1.141271
H     1.557111 -1.793113 -0.345205
O     4.101276 -0.702081 -2.376462
H     3.237438 -0.911446 -1.974447
H     4.352220  0.102215 -1.909608
O     1.339212 -2.626898  1.231965
H     0.372906 -2.652303  1.140290
H     1.525350 -1.833432  1.757478

26
6     el energy= -762.850507519
C     1.309402 -0.625272 -0.284043
C     2.625079  0.026777 -0.086721
O     3.599548 -0.881888  0.050001
C     4.911511 -0.345653  0.242138
C     0.212043  0.111907 -0.449052
C    -1.106323 -0.547288 -0.651652
O    -1.971753  0.268184 -1.261952
C    -3.303125 -0.245152 -1.380056
O     2.819670  1.223020 -0.052176
O    -1.341196 -1.713486 -0.405461
H     1.270732 -1.709442 -0.281433
H     5.574535 -1.203318  0.329649
H     5.195661  0.273563 -0.610562
H     4.943928  0.258387  1.150588
H     0.225183  1.197452 -0.441159
H    -3.891814  0.555265 -1.824121
H    -3.314434 -1.126401 -2.024937
H    -3.671323 -0.505913 -0.385140
O    -1.626069  0.700863  1.546271
H    -2.613348 -0.428963  1.745033
H    -0.827347  0.503625  2.048586
O    -3.256229 -1.230639  1.801397
H    -2.844005 -1.836573  1.174392
O    -1.325849  2.800587  0.155937
H    -1.446524  1.984597  0.774539
H    -1.677734  2.452674 -0.671256

26
TS3     el energy= -762.847440156
C     1.326993 -0.553772 -0.249139
C     2.667022  0.038681 -0.052723
O     3.620003 -0.905909 -0.040238
C     4.953827 -0.424928  0.140491
C     0.246368  0.223450 -0.304774
C    -1.117554 -0.366897 -0.484521
O    -1.909516  0.515962 -1.167225
C    -3.218833  0.031209 -1.445766
O     2.907086  1.220952  0.079546
O    -1.333250 -1.576889 -0.500654
H     1.249032 -1.631901 -0.339284
H     5.593453 -1.304665  0.126237
H     5.224005  0.257748 -0.667264
H     5.043229  0.097554  1.094733
H     0.308920  1.302906 -0.206027
H    -3.767078  0.866972 -1.879755
H    -3.180715 -0.798249 -2.157198
H    -3.696387 -0.309826 -0.524144
O    -1.647998  0.309189  1.344775
H    -2.847259 -0.812225  1.522521
H    -0.954016 -0.033628  1.922290
O    -3.466546 -1.592772  1.455226
H    -3.032589 -2.057212  0.726618
O    -1.409337  2.808670  0.587138
H    -1.497527  1.905590  1.007535
H    -1.673545  2.596873 -0.316229

26
7     el energy= -762.862861903
C    -1.344089 -0.486634  0.103042
C    -2.710677  0.057797 -0.033749
O    -3.638659 -0.887891  0.190749
C    -4.994171 -0.449826  0.082804
C    -0.279324  0.291236 -0.067417
C     1.142715 -0.240624  0.056467
O     1.696752  0.640801  1.096060
C     3.045856  0.350723  1.384303
O    -2.997940  1.204747 -0.310187
O     1.265343 -1.509879  0.334547
H    -1.224704 -1.536654  0.347831
H    -5.608877 -1.322462  0.293101
H    -5.196724  0.343209  0.805160
H    -5.194373 -0.075036 -0.922799
H    -0.389206  1.345653 -0.315342
H     3.361229  1.015266  2.191178
H     3.162677 -0.689988  1.705924
H     3.686785  0.527009  0.509550
O     1.776422  0.151105 -1.180339
H     4.128228 -1.876635 -0.323825
H     2.479194 -0.509264 -1.335868
O     3.391702 -2.098392 -0.903801
H     2.556869 -2.000613 -0.320275
O     1.702398  2.886704 -0.590247
H     1.850751  2.107832 -1.150468
H     1.658131  2.438095  0.268877

26
TS4     el energy= -762.843789158
C    -1.363614  0.664253  0.022237
C    -2.696830  0.030469  0.099432
O    -3.658451  0.868446 -0.316661
C    -4.986871  0.342322 -0.274058
C    -0.275556 -0.011037  0.390107
C     1.071958  0.611123  0.320317
O     1.433208 -1.022554 -1.203524
C     2.753437 -0.795592 -1.496631
O    -2.924155 -1.096666  0.487309
O     1.313174  1.651083 -0.288465
H    -1.300576  1.681384 -0.348983
H    -5.634137  1.134601 -0.643622
H    -5.065151 -0.542880 -0.907861
H    -5.256281  0.074296  0.749249
H    -0.319529 -1.032865  0.753778
H     3.093145 -1.305617 -2.421744
H     2.977114  0.282473 -1.659925
H     3.453814 -1.131697 -0.698414
O     1.910162  0.110341  1.243471
H     4.470780  1.219941 -0.168128
H     2.770384  0.584790  1.150870
O     3.954919  1.723423  0.473566
H     3.161880  2.009792 -0.020506
O     1.407778 -2.712657  0.682690
H     1.735302 -2.106050  1.356647
H     1.405018 -2.088725 -0.136877

26
8     el energy= -762.844168144
C    -1.339207 -0.705634  0.012302
C    -2.670344 -0.073760 -0.114027
O    -3.634344 -0.868643  0.373375
C    -4.959873 -0.338859  0.293773
C    -0.249634 -0.061497 -0.405168
C     1.091340 -0.688066 -0.292614
O     1.368280  1.247530  1.207762
C     2.713705  1.115159  1.430075
O    -2.891765  1.018717 -0.593075
O     1.338252 -1.652051  0.419832
H    -1.280814 -1.690810  0.462220
H    -5.610006 -1.093336  0.731040
H    -5.028821  0.596388  0.852329
H    -5.232907 -0.154764 -0.746931
H    -0.288206  0.929340 -0.846394
H     3.014336  1.307557  2.482603
H     3.105680  0.094682  1.205450
H     3.336159  1.799915  0.812530
O     1.960733 -0.205610 -1.182015
H     4.601022 -1.448127  0.160902
H     2.817964 -0.683414 -1.055784
O     3.956993 -1.863927 -0.424879
H     3.207028 -2.103524  0.150631
O     1.262299  2.673079 -0.846116
H     1.683162  2.041467 -1.440675
H     1.275896  2.127796  0.046969

26
9     el energy= -762.888366886
C     1.790693  0.641445 -0.040267
C     3.020541 -0.184571  0.016740
O     4.100381  0.570500  0.260078
C     5.338786 -0.140614  0.336088
C     0.603441  0.081755 -0.264038
C    -0.667164  0.900449 -0.340177
O    -3.219136 -0.975084  1.161889
C    -4.382187 -1.108282  0.364339
O     3.070255 -1.387010 -0.132086
O    -0.632933  2.091982  0.012316
H     1.883701  1.711973  0.109006
H     6.102060  0.608992  0.532186
H     5.305320 -0.873779  1.143986
H     5.538982 -0.654162 -0.605966
H     0.512588 -0.992701 -0.408105
H    -5.070460 -1.781684  0.879993
H    -4.882610 -0.143556  0.218445
H    -4.146830 -1.538101 -0.617621
O    -1.688830  0.264900 -0.766175
H    -3.237023  1.506087 -0.565489
H    -2.645608 -0.354448  0.674018
O    -3.469248  2.282310 -0.032420
H    -2.565695  2.558043  0.196453
O    -1.588561 -2.500619 -0.657674
H    -1.559690 -1.572105 -0.955730
H    -2.034826 -2.391468  0.195287

22
10     el energy= -723.086825991
C     1.810331 -0.726262 -0.155735
C     3.200894 -0.135512  0.074171
O     4.091820 -0.974050  0.349276
C     0.742497  0.015363 -0.450204
C    -0.585112 -0.604221 -0.662716
O    -1.408303  0.210025 -1.339398
C    -2.759624 -0.245347 -1.454986
O     3.310825  1.108271 -0.032112
O    -0.901068 -1.733807 -0.338077
H     1.707934 -1.806543 -0.066783
H     0.803905  1.095557 -0.530478
H    -3.299287  0.553030 -1.961594
H    -2.802706 -1.163099 -2.045571
H    -3.162391 -0.426138 -0.455637
O    -1.312109  0.862978  1.650106
H    -2.267740 -0.277751  1.722037
H    -0.444130  0.473318  1.805574
O    -2.908224 -1.095698  1.743532
H    -2.453337 -1.700496  1.145644
O    -0.914803  2.761896  0.015447
H    -1.075177  2.002834  0.701018
H    -1.126101  2.308234 -0.807592

22
TS5     el energy= -723.079265559
C     1.808224 -0.678823 -0.168445
C     3.241068 -0.200090  0.031633
O     4.117169 -1.100320  0.002630
C     0.760162  0.139835 -0.214613
C    -0.638252 -0.360437 -0.410455
O    -1.335354  0.553608 -1.185512
C    -2.661399  0.154593 -1.496168
O     3.415759  1.031577  0.202863
O    -0.929572 -1.562452 -0.453818
H     1.652221 -1.750570 -0.280300
H     0.888093  1.211940 -0.100905
H    -3.142851  1.015824 -1.961379
H    -2.664202 -0.688494 -2.193922
H    -3.195359 -0.140067 -0.588910
O    -1.276512  0.323377  1.294034
H    -2.527795 -0.768482  1.458102
H    -0.607866 -0.027251  1.896056
O    -3.142778 -1.543169  1.342338
H    -2.664758 -1.971600  0.617046
O    -0.934781  2.831048  0.559274
H    -1.061346  1.933424  0.975346
H    -1.046396  2.585461 -0.367306

22
11     el energy= -723.091908359
C    -1.823849 -0.637684  0.128239
C    -3.276810 -0.197832  0.010222
O    -4.131235 -1.101180  0.199494
C    -0.788217  0.175341 -0.047777
C     0.663088 -0.259008  0.056038
O     1.187774  0.664094  1.088334
C     2.560728  0.480269  1.334746
O    -3.497505  1.009115 -0.262179
O     0.896354 -1.515812  0.338760
H    -1.638018 -1.683040  0.369078
H    -0.958923  1.222485 -0.293139
H     2.849793  1.163881  2.136531
H     2.770101 -0.549136  1.647976
H     3.163172  0.709029  0.444207
O     1.270393  0.166695 -1.190050
H     3.763737 -1.661523 -0.293327
H     2.027040 -0.433554 -1.328867
O     3.054907 -1.961686 -0.872373
H     2.199817 -1.899008 -0.298064
O     1.151243  2.891187 -0.599779
H     1.291699  2.101318 -1.148242
H     1.066507  2.443737  0.257392

22
TS6     el energy= -723.076258298
C    -1.861652  0.727938 -0.080689
C    -3.290658  0.198166 -0.046825
O    -4.167069  1.000044 -0.455409
C    -0.803039  0.009993  0.286796
C     0.574800  0.561785  0.257220
O     1.096220 -0.986161 -1.175094
C     2.432770 -0.780082 -1.396599
O    -3.459535 -0.970529  0.378695
O     0.891076  1.610842 -0.316071
H    -1.720274  1.747665 -0.434794
H    -0.906340 -1.011746  0.637387
H     2.833182 -1.364062 -2.250721
H     2.666245  0.281776 -1.632512
H     3.076967 -1.048366 -0.527472
O     1.334518  0.069751  1.268539
H     3.972631  1.198446 -0.023917
H     2.202541  0.526504  1.230753
O     3.443265  1.722193  0.589316
H     2.627402  1.931868  0.083982
O     0.959429 -2.740444  0.656804
H     1.157793 -2.117768  1.365743
H     0.993300 -2.096692 -0.142126

22
12     el energy= -723.077777893
C    -1.889959 -0.755087  0.106520
C    -3.296523 -0.164478  0.072425
O    -4.193092 -0.902982  0.548350
C    -0.810777 -0.104501 -0.325320
C     0.528177 -0.731593 -0.300055
O     1.164997  1.291062  1.236720
C     2.499184  1.014737  1.296301
O    -3.421137  0.982906 -0.417948
O     0.845493 -1.678576  0.410459
H    -1.786158 -1.759365  0.514026
H    -0.869719  0.899369 -0.731815
H     3.054655  1.574313  2.085548
H     2.719819 -0.059226  1.511532
H     3.051087  1.237992  0.351104
O     1.336936 -0.257072 -1.254529
H     3.976777 -1.160153  0.098595
H     2.215042 -0.698236 -1.156254
O     3.463328 -1.746874 -0.470914
H     2.709056 -2.021828  0.085219
O     0.887220  2.615252 -0.857378
H     1.096925  1.903593 -1.472219
H     0.981933  2.099342  0.056963

22
13     el energy= -723.127292113
C     2.349744  0.489483 -0.096080
C     3.781863 -0.034206 -0.167328
O     4.618129  0.766246 -0.653823
C     1.323916 -0.224258  0.365945
C    -0.086532  0.293208  0.423590
O    -3.371546 -0.269427 -0.003604
C    -3.050901 -0.115234 -1.376861
O     3.987442 -1.196459  0.258166
O    -0.323679  1.458712  0.036210
H     2.173144  1.503211 -0.451297
H     1.495974 -1.237738  0.719562
H    -3.981677 -0.024525 -1.942520
H    -2.447090  0.784779 -1.541845
H    -2.497545 -0.985932 -1.750352
O    -0.952274 -0.523902  0.880432
H    -3.371524  1.652807  0.456426
H    -2.480014 -0.278414  0.458142
O    -2.864555  2.476631  0.503117
H    -1.950093  2.153443  0.362639
O    -2.149884 -2.891175  0.031900
H    -1.465146 -2.262706  0.319233
H    -2.933627 -2.323897  0.055246

18
14     el energy= -683.296446003
C    -0.237772  0.965241 -0.290638
C    -1.664263  1.484601 -0.242574
O    -1.786791  2.722929 -0.073034
C     0.090234 -0.270656 -0.669876
C     1.506911 -0.795517 -0.768318
O     1.675792 -1.782787 -1.515666
O    -2.602267  0.650532 -0.375836
O     2.420496 -0.204844 -0.114178
H     0.540470  1.665496  0.006324
H    -0.694478 -0.973008 -0.936786
O    -2.257029 -2.200910  0.420239
H    -1.304436 -2.248974  0.942567
H    -2.347001 -1.258839  0.207675
O    -0.081700 -2.305192  1.623656
H     0.238751 -1.410954  1.461391
O     2.640315  2.118331  1.160493
H     2.844221  2.697864  0.419201
H     2.481279  1.241931  0.722668

18
TS7     el energy= -683.269152395
C    -0.778517  0.441790  0.129982
C    -2.235637  0.274173 -0.085256
O    -3.034102  0.821199  0.739190
C     0.139028 -0.195489 -0.698927
C     1.642083  0.010106 -0.528616
O     2.354711 -0.121385 -1.546268
O    -2.616101 -0.427688 -1.082501
O     2.079766  0.322043  0.630586
H    -0.453690  0.715292  1.132214
H    -0.147832 -0.298106 -1.742404
O     0.081403 -2.078238 -0.499463
H     0.441922 -2.012405  1.088456
H    -0.882446 -2.003156 -0.539140
O     0.803126 -1.803934  2.002849
H     1.229949 -0.957475  1.781011
O     1.008552  2.893936  0.343307
H     0.224925  2.384811  0.062659
H     1.566589  2.140088  0.612503

18
15     el energy= -683.290358316
C     0.594982  0.566407 -0.462083
C     1.991465  0.297439 -0.198417
O     2.883623  0.414382 -1.097370
C    -0.391924  0.113684  0.602761
C    -1.796521 -0.061065 -0.005727
O    -2.477596  0.995331 -0.143396
O     2.316359 -0.054535  1.027935
O    -2.191936 -1.205993 -0.358667
H     0.289071  0.368461 -1.494082
H    -0.515924  0.908229  1.365961
O     0.050382 -1.056218  1.315265
H     0.236714 -2.381026  0.059456
H     1.043267 -0.786451  1.377979
O    -0.109028 -2.949451 -0.658621
H    -0.949721 -2.455223 -0.749926
O    -0.611516  3.101001 -0.071247
H     0.036961  2.350431 -0.261109
H    -1.410679  2.540657 -0.028659

18
TS8     el energy= -683.283320617
C    -0.614738  0.426631  0.420098
C    -2.002340 -0.027918  0.089432
O    -2.892531  0.007974  0.979584
C     0.411763  0.128450 -0.668726
C     1.836618  0.262445 -0.100986
O     2.368508  1.397335 -0.187308
O    -2.239382 -0.413456 -1.121229
O     2.368537 -0.743889  0.454158
H    -0.307572 -0.013904  1.377780
H     0.326286  0.910386 -1.442503
O     0.204246 -1.141287 -1.311099
H     0.141182 -2.397824  0.150707
H    -0.786999 -1.061701 -1.443808
O     0.598010 -2.731182  0.942112
H     1.317381 -2.058203  0.921859
O    -0.234533  3.034499  0.410136
H    -0.539211  1.774200  0.502093
H     0.678267  2.829456  0.164132

18
16     el energy= -683.293769960
C     0.631745  0.318977 -0.336319
C     2.094813  0.001647  0.016764
O     2.992059  0.668358 -0.533458
C    -0.357519 -0.076250  0.764559
C    -1.807334  0.199518  0.307366
O    -2.390115  1.171194  0.837207
O     2.296248 -0.958513  0.836554
O    -2.289766 -0.545333 -0.595756
H     0.376828 -0.277328 -1.223547
H    -0.182787  0.560498  1.647279
O    -0.179530 -1.443770  1.124804
H    -0.224613 -2.495057 -0.586797
H     0.824281 -1.483814  1.154077
O    -0.695916 -2.551390 -1.432021
H    -1.342535 -1.826927 -1.248996
O    -0.062478  3.477833 -0.671682
H     0.517737  1.387680 -0.578312
H    -0.703168  2.924558 -0.203096

18
17     el energy= -683.331498095
C    -0.495173 -0.380588  0.653172
C    -1.822016 -0.993475  0.198046
O    -2.646097 -0.188709 -0.342961
C     0.370381  0.069243 -0.565373
C     1.405651  1.097029 -0.007416
O     0.936629  2.234116  0.319579
O    -2.022320 -2.218425  0.368144
O     2.614877  0.774832  0.122235
H     0.100401 -1.110720  1.209530
H    -0.310307  0.706153 -1.174787
O     0.861144 -0.988293 -1.273852
H     1.728341 -1.704612 -0.333197
H    -2.117373  1.522930 -0.127778
O     2.414090 -2.046277  0.387453
H     2.768398 -1.161212  0.565979
O    -1.827311  2.450582  0.018122
H    -0.718976  0.480898  1.293206
H    -0.851645  2.370692  0.106715

32
1     el energy= -1902.63611600
P    -2.135421 -0.794709  0.129112
O    -3.467321 -0.933894 -0.746127
O    -2.487672  0.179232  1.349381
C    -4.390958  0.164360 -0.887555
H    -4.753366  0.475491  0.093575
H    -3.916323  1.000830 -1.406993
H    -5.215367 -0.214949 -1.486975
C    -2.375191  1.618678  1.348372
H    -2.896505  2.056219  0.496164
H    -2.842680  1.944191  2.275513
H    -1.323979  1.910260  1.330310
S    -1.465469 -2.502721  0.743316
S    -0.902893  0.269448 -1.200113
C     0.673123  0.228109 -0.238751
C     1.297232  1.606981 -0.385157
O     0.907914  2.427618  0.586556
C     1.410889  3.769165  0.498113
C     1.603499 -0.847077 -0.774624
C     2.886890 -0.854237  0.023544
O     3.713946 -1.814747 -0.381216
C     4.964487 -1.887345  0.317310
O     2.028209  1.917195 -1.294631
O     3.134593 -0.078753  0.921005
H     0.443953  0.060362  0.816337
H     0.995099  4.296354  1.352917
H     2.500652  3.759781  0.542057
H     1.085714  4.229055 -0.436027
H     1.131187 -1.830988 -0.709356
H     1.844232 -0.656990 -1.824518
H     5.508782 -2.712157 -0.136000
H     5.514687 -0.952564  0.200126
H     4.791842 -2.076897  1.377671

40
18     el energy= -2131.35385034
P     2.631629 -0.130114 -0.165799
O     2.767763 -0.380779  1.410430
O     1.923341  1.299739 -0.302118
C     1.598549 -0.352898  2.261546
H     0.954585  0.496212  2.017554
H     1.037607 -1.281422  2.144522
H     1.972316 -0.270271  3.280757
C     2.465254  2.431305  0.404083
H     3.414541  2.727554 -0.047275
H     1.726105  3.222938  0.305268
H     2.609176  2.188553  1.459044
S     4.350511 -0.377595 -1.033237
S     1.157088 -1.355695 -0.985169
C    -0.441320 -0.606900 -0.393084
C    -1.446710 -1.730362 -0.596169
O    -1.449443 -2.575520  0.440273
C    -2.408998 -3.633427  0.353132
C    -0.860863  0.656826 -1.138252
C    -1.147078  1.779907 -0.172154
O    -2.061553  2.626460 -0.680554
C    -2.354945  3.766837  0.130576
O    -2.107727 -1.893098 -1.592195
O    -0.589836  1.989724  0.881433
H    -0.381243 -0.425435  0.678772
H    -2.289214 -4.220533  1.261013
H    -3.414164 -3.211697  0.297957
H    -2.221345 -4.247550 -0.528910
H    -0.072833  1.008102 -1.810278
H    -1.762580  0.463327 -1.720764
H    -3.102123  4.338372 -0.415820
H    -2.748215  3.451575  1.099268
H    -1.454788  4.363832  0.287414
O    -2.938150 -0.003700  0.791078
H    -3.187996  0.845171  1.179117
O    -1.438785 -0.795707  2.716392
H    -1.298942 -1.720627  2.486875
H    -2.049070 -0.482407  1.951027
O    -4.139936  0.587837 -1.434926
H    -3.690932  0.248311 -0.592104
H    -3.785649  1.482971 -1.488522

40
TS9     el energy= -2131.34911780
P    -2.723462 -0.149395 -0.186170
O    -3.005412  0.540810  1.237120
O    -1.822609 -1.432405  0.151487
C    -1.909818  0.938209  2.086126
H    -1.242520  0.098445  2.295724
H    -1.341242  1.742135  1.608135
H    -2.362415  1.298951  3.008045
C    -2.297544 -2.421380  1.082197
H    -3.084229 -3.019055  0.617370
H    -1.431486 -3.036789  1.316725
H    -2.677360 -1.942237  1.987715
S    -4.400555 -0.438417 -1.120415
S    -1.340042  0.982145 -1.254277
C     0.260057  0.398025 -0.499443
C     1.182266  1.607110 -0.591156
O     0.911222  2.472008  0.435407
C     1.534716  3.745459  0.311862
C     0.809903 -0.815102 -1.239626
C     1.556641 -1.716538 -0.283277
O     2.708128 -2.145668 -0.803290
C     3.541122 -2.877226  0.094404
O     1.688824  1.985044 -1.633893
O     1.144363 -2.058755  0.802864
H     0.088664  0.159870  0.548735
H     1.226015  4.320406  1.183458
H     2.623906  3.643886  0.299147
H     1.217182  4.244017 -0.606154
H    -0.011902 -1.407963 -1.649019
H     1.459505 -0.494281 -2.055039
H     4.471772 -3.054908 -0.439077
H     3.726442 -2.274680  0.986069
H     3.067585 -3.818725  0.380147
O     2.664344  0.537608  0.438362
H     3.136354  1.324329  0.743205
O     1.190198  0.517336  2.632887
H     0.925339  1.428637  2.457079
H     1.777611  0.348435  1.840887
O     4.968013 -0.245180 -0.672207
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H     4.050793 -0.040667 -0.339630

40
19     el energy= -2131.37316262
P    -2.526064 -0.161046 -0.336357
O    -2.887053  0.739217  0.946497
O    -1.763156 -1.444083  0.264826
C    -1.828617  1.200548  1.815695
H    -1.267708  0.349596  2.212910
H    -1.160063  1.869747  1.264927
H    -2.322006  1.742685  2.620961
C    -2.419264 -2.215773  1.288151
H    -3.347875 -2.638038  0.896354
H    -1.725460 -3.007789  1.559915
H    -2.619696 -1.591205  2.160349
S    -4.150132 -0.500133 -1.357940
S    -1.021363  0.759072 -1.427853
C     0.506242  0.204042 -0.552575
C     1.526175  1.375293 -0.712676
O     0.981352  2.397869  0.256158
C     1.642621  3.640868  0.134858
C     1.039692 -1.047942 -1.246122
C     2.177673 -1.656879 -0.467978
O     3.243325 -1.908392 -1.223974
C     4.372953 -2.449588 -0.531849
O     1.677430  1.797377 -1.901371
O     2.129183 -1.941713  0.714428
H     0.270210 -0.015066  0.492565
H     1.134373  4.352652  0.789049
H     2.694619  3.560106  0.437138
H     1.601496  3.990219 -0.899717
H     0.251513 -1.804484 -1.305850
H     1.370996 -0.784508 -2.251821
H     5.142287 -2.596061 -1.286547
H     4.711298 -1.744334  0.229760
H     4.113221 -3.397461 -0.058255
O     2.760927  0.930264 -0.106922
H     2.593526  0.771390  0.837076
O     0.200164 -1.297831  2.729008
H     0.661704 -0.447224  2.837005
H     0.661205 -1.681178  1.966749
O     1.491335  1.170203  2.540648
H     1.911306  1.740887  3.193236
H     1.187041  1.756022  1.802809

40
TS10     el energy= -2131.36604641
P    -2.522576 -0.212408 -0.314340
O    -2.906121  0.811605  0.857926
O    -1.740007 -1.408782  0.421891
C    -1.863365  1.362922  1.699853
H    -1.291765  0.556261  2.169101
H    -1.196635  1.996280  1.105979
H    -2.380920  1.953169  2.454801
C    -2.381276 -2.076762  1.525095
H    -3.297821 -2.562193  1.181453
H    -1.669515 -2.816590  1.883370
H    -2.600337 -1.363605  2.321475
S    -4.123192 -0.680891 -1.317695
S    -1.016770  0.603717 -1.496460
C     0.509755  0.112623 -0.594208
C     1.584173  1.159815 -0.927070
O     0.784193  2.523919  0.270497
C     1.487649  3.707180  0.053123
C     0.979645 -1.258612 -1.107239
C     2.177089 -1.737510 -0.323182
O     3.237164 -1.967742 -1.091604
C     4.426970 -2.358061 -0.396176
O     1.657633  1.628978 -2.057467
O     2.179735 -1.910684  0.880147
H     0.310838  0.059301  0.478303
H     0.850781  4.592030  0.201685
H     2.355395  3.810456  0.727809
H     1.869002  3.741374 -0.979637
H     0.179035 -1.987560 -0.959428
H     1.223666 -1.197741 -2.169160
H     5.182527 -2.510816 -1.163148
H     4.729217 -1.564122  0.289347
H     4.255626 -3.277741  0.164827
O     2.739058  0.965321 -0.215925
H     2.514651  0.915038  0.745508
O     0.266478 -0.946379  2.808410
H     0.755526 -0.099406  2.741676
H     0.707099 -1.481432  2.131801
O     1.628015  1.342927  2.200771
H     2.112725  1.907603  2.811973
H     1.175908  1.967705  1.425519

40
20     el energy= -2131.39938427
P    -2.547877 -0.188798 -0.287054
O    -2.895981  0.933670  0.805346
O    -1.803020 -1.345378  0.545962
C    -1.832264  1.512734  1.597431
H    -1.228066  0.725625  2.061019
H    -1.206849  2.151176  0.968003
H    -2.327682  2.110210  2.361627
C    -2.457383 -1.884943  1.709949
H    -3.449622 -2.256191  1.442243
H    -1.830077 -2.703877  2.055043
H    -2.527253 -1.122600  2.487132
S    -4.171863 -0.687878 -1.237530
S    -1.027670  0.495885 -1.537386
C     0.505637 -0.016452 -0.658005
C     1.671205  0.868872 -1.166756
O     0.739404  3.130871  0.554370
C     1.744770  3.920032 -0.048909
C     0.846869 -1.481166 -0.987189
C     2.083868 -1.889365 -0.224999
O     3.129286 -2.105497 -1.017884
C     4.363546 -2.371770 -0.343526
O     1.548829  1.433522 -2.258869
O     2.127577 -2.015041  0.983258
H     0.366100  0.094963  0.420483
H     1.267158  4.553753 -0.800581
H     2.242976  4.575180  0.678768
H     2.498645  3.299866 -0.546238
H     0.028296 -2.131085 -0.672713
H     1.012119 -1.590472 -2.060872
H     5.102723 -2.527582 -1.125860
H     4.632423 -1.513728  0.275424
H     4.272603 -3.260449  0.282563
O     2.701692  0.833036 -0.424984
H     2.393231  0.930211  1.101207
O     0.271238 -0.790594  2.785679
H     0.919503 -0.067419  2.685691
H     0.614604 -1.440200  2.154338
O     2.063106  1.192925  2.022041
H     2.837354  1.463706  2.528048
H     1.177979  2.525007  1.181801

36
21     el energy= -2091.60986289
P     2.365353  0.215194 -0.153223
O     2.558307  0.100832  1.434697
O     1.217824  1.324041 -0.354476
C     1.421400 -0.159227  2.295413
H     0.615151  0.556873  2.107021
H     1.054164 -1.176561  2.134823
H     1.794496 -0.058032  3.313576
C     1.409931  2.644887  0.203134
H     2.200953  3.156451 -0.349644
H     0.450749  3.151902  0.095410
H     1.677137  2.567734  1.259554
S     4.083496  0.551930 -1.002367
S     1.413393 -1.481091 -0.888425
C    -0.342577 -1.246791 -0.355329
C    -0.853487 -2.688254 -0.059056
O    -0.976368 -2.976698  1.155963
C    -1.137547 -0.526506 -1.437681
C    -2.492025 -0.144754 -0.885666
O    -2.888373  1.063165 -1.306483
C    -4.085591  1.544705 -0.687273
O    -1.040806 -3.410719 -1.057111
O    -3.163729 -0.852811 -0.170118
H    -0.354037 -0.676577  0.569421
H    -0.623591  0.368690 -1.791523
H    -1.282987 -1.217144 -2.275461
H    -4.255510  2.538064 -1.096281
H    -4.923415  0.881796 -0.909499
H    -3.918637  1.601527  0.389182
O    -1.321267  1.513773  1.293785
H    -0.757453  1.217503  0.570716
O    -1.852481  3.586362 -0.046763
H    -1.696079  2.771899  0.580895
H    -1.911260  3.146593 -0.903036
O    -1.539689 -0.655669  2.800883
H    -1.435090 -1.421579  2.210273
H    -1.533075  0.146967  2.201327

36
TS11     el energy= -2091.59875318
P    -2.389556 -0.274031 -0.139355
O    -2.673209  0.071537  1.404896
O    -1.206740 -1.369958 -0.089954
C    -1.603943  0.496755  2.276005
H    -0.764952 -0.202457  2.240976
H    -1.250131  1.491164  1.991009
H    -2.027018  0.522368  3.278761
C    -1.434611 -2.650417  0.537936
H    -2.219304 -3.188513  0.001908
H    -0.482015 -3.178150  0.464514
H    -1.722529 -2.509504  1.582753
S    -4.045420 -0.808614 -1.006933
S    -1.432137  1.309923 -1.077733
C     0.290737  1.194835 -0.399009
C     0.772978  2.670099 -0.317880
O     0.857861  3.148813  0.841872
C     1.162694  0.287558 -1.249942
C     2.442165 -0.068956 -0.498205
O     3.030325 -1.151333 -1.150009
C     4.267752 -1.545320 -0.587105
O     0.979513  3.240811 -1.406601
O     3.142703  0.790988  0.040539
H     0.225296  0.807438  0.610616
H     0.637065 -0.627339 -1.529387
H     1.445708  0.824203 -2.162570
H     4.617977 -2.401021 -1.166383
H     5.000766 -0.736224 -0.636655
H     4.131932 -1.844236  0.457105
O     1.654239 -1.052545  0.946470
H     0.725206 -1.128772  0.691275
O     1.912444 -3.520711  0.099365
H     1.899714 -2.620862  0.538915
H     2.065200 -3.252893 -0.815073
O     1.413088  1.057929  2.704911
H     1.314843  1.803785  2.082396
H     1.618076  0.298963  2.112094

36
22     el energy= -2091.60810378
P    -2.333391 -0.211057 -0.026638
O    -2.458871  0.221988  1.515556
O    -1.274366 -1.421404 -0.019199
C    -1.297474  0.582055  2.297597
H    -0.456448 -0.086136  2.089977
H    -1.003167  1.608951  2.073158
H    -1.603343  0.500129  3.339912
C    -1.534971 -2.561244  0.821246
H    -2.528867 -2.965002  0.611947
H    -0.768695 -3.289881  0.562609
H    -1.460946 -2.277631  1.873952
S    -4.109193 -0.609209 -0.727333
S    -1.345999  1.220022 -1.149134
C     0.395224  1.176149 -0.500314
C     0.886857  2.635329 -0.738297
O     0.835073  3.400210  0.260985
C     1.252900  0.091918 -1.136282
C     2.267696 -0.376014 -0.069046
O     3.056827 -1.408389 -0.815996
C     4.099160 -1.950681 -0.034261
O     1.231388  2.922703 -1.901129
O     2.996730  0.550532  0.459898
H     0.342326  1.012904  0.570370
H     0.647928 -0.754374 -1.476092
H     1.785587  0.511692 -1.993701
H     4.752162 -2.526055 -0.695448
H     4.668866 -1.147451  0.441300
H     3.708672 -2.613021  0.749946
O     1.556744 -1.118415  0.948208
H     1.052400 -1.810989  0.492808
O     1.170301 -3.366258 -0.907935
H     1.571557 -4.081559 -0.401234
H     1.903598 -2.725663 -1.048082
O     1.615037  1.810492  2.431307
H     1.284827  2.478061  1.799760
H     2.140222  1.242128  1.814444

36
TS12     el energy= -2091.59812135
P    -2.352443 -0.403322 -0.106399
O    -2.810840  0.337286  1.246605
O    -1.118788 -1.335835  0.324143
C    -1.891600  1.129158  2.025959
H    -1.017861  0.543619  2.322242
H    -1.560700  2.004101  1.457702
H    -2.447019  1.445261  2.907353
C    -1.310023 -2.382787  1.291600
H    -2.174674 -2.993971  1.020658
H    -0.400574 -2.979622  1.249498
H    -1.452721 -1.953111  2.285783
S    -3.891661 -1.282227 -0.911273
S    -1.396263  0.934177 -1.369259
C     0.245759  1.106149 -0.522405
C     0.631200  2.594558 -0.741737
O     0.561323  3.338118  0.275065
C     1.274287  0.102883 -1.041138
C     2.306056 -0.050121  0.066087
O     3.294550 -1.489567 -0.979714
C     4.423521 -1.785021 -0.231380
O     0.925805  2.920073 -1.906064
O     3.090589  0.864000  0.337004
H     0.087048  0.931880  0.538709
H     0.809719 -0.862489 -1.248874
H     1.747772  0.490415 -1.944048
H     5.284926 -2.062807 -0.863324
H     4.735480 -0.917028  0.376475
H     4.266392 -2.624515  0.473732
O     1.911860 -0.854022  1.098855
H     1.546525 -1.688818  0.713753
O     1.545052 -3.081221 -0.321903
H     1.969906 -3.800073  0.159305
H     2.341797 -2.475549 -0.706703
O     1.247584  1.861209  2.482717
H     0.965345  2.456205  1.753199
H     1.939808  1.335901  2.053450

36
23     el energy= -2091.64131383
P     2.285953 -0.056876 -0.212207
O     2.511951 -0.657421  1.258875
O     1.421041  1.276578  0.006318
C     1.385133 -0.993840  2.104503
H     0.690407 -0.151858  2.180134
H     0.864997 -1.865745  1.698143
H     1.809953 -1.226475  3.080148
C     1.902835  2.255906  0.946450
H     2.954568  2.481635  0.750098
H     1.292540  3.142719  0.789024
H     1.771967  1.887883  1.965315
S     4.012096  0.148486 -1.096633
S     0.979343 -1.230995 -1.306724
C    -0.675142 -0.978232 -0.498101
C    -1.295323 -2.406372 -0.437812
O    -0.955563 -3.110601  0.554355
C    -1.515206  0.026953 -1.261909
C    -2.895222  0.205420 -0.603835
O    -0.786682  3.284853 -0.416264
C    -2.158448  3.592943 -0.545450
O    -2.040466 -2.727531 -1.379222
O    -3.877938  0.382254 -1.335352
H    -0.502120 -0.628233  0.517319
H    -1.013205  1.003891 -1.257918
H    -1.659504 -0.296096 -2.293950
H    -2.253572  4.492062 -1.160742
H    -2.722600  2.784952 -1.032082
H    -2.628721  3.796039  0.426182
O    -2.921214  0.201959  0.678944
H    -1.693980  1.009514  1.322079
O    -0.931436  1.556421  1.680369
H    -1.294033  2.030314  2.437878
H    -0.722185  2.619219  0.302612
O    -1.671713 -1.467904  2.652650
H    -1.359048 -2.152962  2.028489
H    -2.163386 -0.879100  2.055629

32
1     el energy= -1902.63611600
P    -2.135421 -0.794709  0.129112
O    -3.467321 -0.933894 -0.746127
O    -2.487672  0.179232  1.349381
C    -4.390958  0.164360 -0.887555
H    -4.753366  0.475491  0.093575
H    -3.916323  1.000830 -1.406993
H    -5.215367 -0.214949 -1.486975
C    -2.375191  1.618678  1.348372
H    -2.896505  2.056219  0.496164
H    -2.842680  1.944191  2.275513
H    -1.323979  1.910260  1.330310
S    -1.465469 -2.502721  0.743316
S    -0.902893  0.269448 -1.200113
C     0.673123  0.228109 -0.238751
C     1.297232  1.606981 -0.385157
O     0.907914  2.427618  0.586556
C     1.410889  3.769165  0.498113
C     1.603499 -0.847077 -0.774624
C     2.886890 -0.854237  0.023544
O     3.713946 -1.814747 -0.381216
C     4.964487 -1.887345  0.317310
O     2.028209  1.917195 -1.294631
O     3.134593 -0.078753  0.921005
H     0.443953  0.060362  0.816337
H     0.995099  4.296354  1.352917
H     2.500652  3.759781  0.542057
H     1.085714  4.229055 -0.436027
H     1.131187 -1.830988 -0.709356
H     1.844232 -0.656990 -1.824518
H     5.508782 -2.712157 -0.136000
H     5.514687 -0.952564  0.200126
H     4.791842 -2.076897  1.377671

40
24     el energy= -2131.36328640
P     2.511005 -0.065557 -0.106191
O     2.633193 -0.321312  1.467313
O     1.615092  1.258777 -0.251411
C     1.457403 -0.376493  2.310585
H     0.807373  0.486473  2.137755
H     0.907694 -1.301293  2.119686
H     1.829322 -0.374432  3.333654
C     2.066891  2.501633  0.341567
H     2.966648  2.838921 -0.176286
H     1.240533  3.200469  0.208232
H     2.271440  2.352866  1.404007
S     4.261379 -0.073844 -0.935974
S     1.233707 -1.474981 -0.983255
C    -0.460224 -0.928134 -0.480331
C    -1.299141 -2.196779 -0.522609
O    -1.376683 -2.771667  0.674149
C    -2.119603 -3.997798  0.716180
C    -1.035520  0.127354 -1.415796
C    -2.320758  0.643787 -0.809985
O    -2.599507  1.883870 -1.201544
C    -3.678320  2.513751 -0.499454
O    -1.798395 -2.641128 -1.529345
O    -3.033903 -0.016007 -0.082439
H    -0.450872 -0.571406  0.551205
H    -2.084762 -4.328671  1.751128
H    -3.149274 -3.820479  0.402245
H    -1.660160 -4.737141  0.058472
H    -0.339480  0.953516 -1.559369
H    -1.254912 -0.320958 -2.390364
H    -3.753531  3.517810 -0.910297
H    -4.606082  1.960444 -0.649904
H    -3.421032  2.552487  0.560292
O    -0.867130  1.886310  1.300211
H    -0.256207  1.512522  0.656763
O    -0.989501  4.061100 -0.014504
H    -0.997622  3.226855  0.585204
H    -1.186902  3.678032 -0.876811
O    -1.644573 -0.194683  2.546775
H    -2.232322 -0.622108  1.912711
H    -1.389426  0.674650  2.067634

40
TS13     el energy= -2131.35419634
P    -2.536519 -0.000113 -0.087092
O    -2.678242  0.413713  1.454472
O    -1.587644 -1.300882 -0.070565
C    -1.513455  0.585827  2.289543
H    -0.827431 -0.257954  2.186097
H    -0.995352  1.511067  2.026664
H    -1.882345  0.643798  3.311647
C    -2.048702 -2.530762  0.537713
H    -2.939978 -2.884640  0.016479
H    -1.223053 -3.234059  0.417252
H    -2.268333 -2.363769  1.594728
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S    -1.304998  1.351411 -1.099739
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40
25     el energy= -2131.36499484
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40
TS14     el energy= -2131.34997153
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40
26     el energy= -2131.39090727
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36
27     el energy= -2091.59333417
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H    -3.605339  0.125934 -0.283835

36
TS15     el energy= -2091.59252713
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S    -1.243281  1.191612 -1.111533
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36
28     el energy= -2091.61315503
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H    -3.093884 -0.154177  2.090319
H    -2.017540 -1.126039  1.655534

36
TS16     el energy= -2091.60468867
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H     1.585556 -1.996438  2.684559
C     2.517452  1.791704  1.447759
H     3.574817  1.907505  1.195585
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36
29     el energy= -2091.63889455
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H     1.445133 -2.481187  2.048441
C     2.422202  1.381312  1.979318
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32
30     el energy= -2051.82769475
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H     1.952546 -1.186800  2.548833
C    -0.797764  2.966516  0.190353
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32
TS17     el energy= -2051.82394864
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H    -4.061384  0.608243  1.397182

32
31     el energy= -2051.84225217
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32
32     el energy= -2051.84336385
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32
TS18     el energy= -2051.83877832
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32
33     el energy= -2051.85474371
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C     0.698916 -2.354455 -0.051097
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32
1     el energy= -1902.63611600
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40
34     el energy= -2131.35188369
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40
TS19     el energy= -2131.33907446
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40
35     el energy= -2131.38640209
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40
TS20     el energy= -2131.38617074
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H    -4.098087 -0.130343  2.732060
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O     0.706501  1.305739  1.216438
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40
36     el energy= -2131.42411640
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32
1     el energy= -1902.63611600
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S    -0.902893  0.269448 -1.200113
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C     1.297232  1.606981 -0.385157
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H     4.791842 -2.076897  1.377671

40
34     el energy= -2131.35188369
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40
TS19     el energy= -2131.33907446
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O     0.885345  1.212862  1.399315
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40
35     el energy= -2131.38640209
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O     5.109933 -0.851864 -0.471444
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O    -0.434592  2.880059 -1.870425
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O    -4.379238  1.646123 -0.401967
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H    -4.523960  0.746155 -0.062284

40
37     el energy= -2131.35616623
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C    -3.282495 -2.230167 -0.858813
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S    -3.415255  1.046105 -1.043133
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O     2.953037 -2.561569 -0.506141
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C     2.954824  1.344364 -0.144679
O     3.104212  2.564639  0.382500
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O     3.219406 -1.324175  1.346267
O     3.783751  0.824071 -0.858997
H     1.562399 -0.718787 -1.343173
H     4.098372 -4.203693 -0.781177
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H     0.839879  1.346012 -0.179942
H     1.535751  0.771120  1.337706
H     4.282337  4.198600  0.548946
H     5.181462  2.657839  0.392120
H     4.394121  3.371350 -1.035289

40
TS21     el energy= -2131.33005117
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C    -2.946581 -2.228402 -1.061792
O    -2.692729 -1.415716  0.090607
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H    -2.718889  1.245520  2.956585
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H    -2.012779 -2.664616 -1.426995
H    -3.772886  0.686821  1.623877
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O    -0.891505  0.165131 -1.420229
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O    -0.830308  3.203624  0.131556
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O    -5.458906 -0.713433  0.427144
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H    -5.077634 -0.136630 -0.254333
C     1.482512 -0.658380 -0.081291
C     2.652002 -1.527495  0.332537
O     2.826374 -2.557459 -0.500077
C     3.886486 -3.452783 -0.149639
C     1.708153  0.773916  0.373980
C     2.974414  1.339279 -0.222898
O     3.209895  2.581546  0.210088
C     4.389790  3.202271 -0.312367
O     3.334249 -1.338344  1.314571
O     3.695475  0.758421 -1.004545
H     1.371773 -0.700168 -1.164285
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H     4.840058 -2.922034 -0.137351
H     3.704482 -3.888607  0.834264
H     0.877014  1.413546  0.060566
H     1.782105  0.828344  1.463897
H     4.428583  4.192374  0.136082
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H     4.328832  3.276445 -1.399372

40
38     el energy= -2131.39003642
H    -3.457771 -2.477750 -1.001643
C    -2.487161 -1.986566 -0.964566
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P    -1.350573 -0.113401  0.471422
S    -4.604908  0.893651 -2.023688
O    -1.927854  0.707912  1.706427
C    -3.167702  1.443126  1.516508
H    -3.349675  1.955400  2.458753
S     0.272648 -1.104719  1.319087
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H    -1.682726 -2.723797 -0.916040
H    -3.981097  0.753458  1.284804
H    -3.042470  2.166765  0.708400
O    -0.987124  0.672432 -0.736832
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O    -0.435685  3.142734  0.639283
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H    -0.661526  2.688383  1.460251
O    -5.380216 -1.060170  0.470307
H    -4.508607 -1.328406  0.783447
H    -5.170165 -0.494862 -0.306441
C     1.589689 -0.503149  0.175391
C     2.663343 -1.580739  0.194704
O     2.457911 -2.493397 -0.748896
C     3.409262 -3.566294 -0.779580
C     2.157836  0.835284  0.615267
C     3.249940  1.261389 -0.337803
O     3.736656  2.460976 -0.025395
C     4.783248  2.942972 -0.878627
O     3.568021 -1.610358  0.995142
O     3.638819  0.597076 -1.273744
H     1.160543 -0.444674 -0.824633
H     3.098178 -4.213863 -1.595485
H     4.410131 -3.171611 -0.960545
H     3.396345 -4.106205  0.168339
H     1.384127  1.609863  0.631698
H     2.582150  0.761787  1.620812
H     5.060157  3.918096 -0.485284
H     5.634781  2.261434 -0.851501
H     4.421689  3.030859 -1.904226

29
39     el energy= -1162.22518281
H    -2.554427 -2.735303  0.270112
S    -2.720516 -1.632410 -0.474749
C    -1.080177 -0.884356 -0.069255
C    -1.191206  0.555742 -0.540554
O    -1.835982  1.319789  0.354122
C    -1.957363  2.692287 -0.020732
C     0.066089 -1.618457 -0.763225
C     1.369437 -1.415644 -0.019278
O     2.309745 -0.854829 -0.778406
C     3.507957 -0.505841 -0.081632
O    -0.888576  0.939027 -1.646560
O     1.551438 -1.787382  1.118566
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H    -0.966998  3.107969 -0.222451
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H     3.243960  0.158689  0.742401
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O     0.949124  1.129876  0.820974
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O    -0.424989  0.290051  2.824293
H    -1.235742  0.722032  2.530245
H     0.210367  0.535372  2.062009
O     2.430322  2.152923 -1.043594
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H     1.853709  1.660224 -0.367898

29
TS22     el energy= -1162.22302794
H    -2.247425 -2.962015  0.180982
S    -2.468549 -1.858679 -0.549334
C    -0.939929 -0.958921 -0.028740
C    -1.201984  0.485445 -0.445964
O    -1.999201  1.103940  0.481282
C    -2.482710  2.378745  0.078663
C     0.298051 -1.532297 -0.714140
C     1.550673 -1.246156  0.081728
O     2.509019 -0.694499 -0.664837
C     3.642206 -0.226805  0.064386
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H    -3.102021  2.294538 -0.816794
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H     0.376314 -1.128002 -1.724406
H     4.279202  0.273039 -0.661459
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29
40     el energy= -1162.24128514
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S    -1.730351 -1.712340  1.510654
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C    -0.971128 -0.438321 -0.773800
O    -2.095874  0.560224 -0.594389
C    -2.770730  0.808825 -1.808867
C     0.878222 -1.346703  0.674467
C     1.974641 -0.421925  0.210599
O     2.743108 -0.966379 -0.731759
C     3.775767 -0.120645 -1.245489
O    -1.302179 -1.496205 -1.395216
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H     4.302498 -0.712205 -1.991028
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29
TS23     el energy= -1162.23471126
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S    -1.641410 -2.050010  1.085984
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C    -0.785141 -0.395393 -0.896031
O    -2.281420  0.735058 -0.324048
C    -2.921790  1.161651 -1.484722
C     0.994401 -1.419793  0.530020
C     2.040485 -0.384744  0.192939
O     2.764469 -0.715976 -0.873473
C     3.729389  0.257418 -1.286693
O    -1.209635 -1.226602 -1.694647
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H    -0.444079  0.045963  1.214259
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H    -2.531049  2.127280 -1.852796
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H     4.226738 -0.167062 -2.155704
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H     4.446707  0.446479 -0.486767
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H    -0.003304  1.365237 -0.737735
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H    -0.114412  2.102381  2.026665
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O    -0.762878  2.461171  0.411559
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H    -1.558580  1.755549  0.148166

29
41     el energy= -1162.27048772
H     1.053442  2.591634  1.938089
S     1.329472  2.452287  0.630182
C     0.253566  1.000432  0.360070
C     0.505319  0.443374 -1.060028
O     3.029336 -0.983529  0.152424
C     3.274227 -1.468106 -1.150927
C    -1.231217  1.387248  0.516040
C    -2.127684  0.218002  0.185727
O    -2.690644  0.339416 -1.014337
C    -3.421228 -0.805143 -1.464428
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H    -4.236252 -1.033639 -0.776166
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H    -1.193927 -0.821625  2.511486
O     0.662726 -2.268597  0.704892
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H     2.268957 -1.492412  0.491710

25
42     el energy= -1122.47064602
H     1.792377  2.779382  0.345988
S     2.496662  1.814401 -0.267825
C     1.300896  0.441446 -0.002507
C     2.115406 -0.865477 -0.217778
O     2.286558 -1.587042  0.794020
C     0.129221  0.565221 -0.964043
C    -0.892837 -0.522041 -0.746982
O    -2.082848 -0.178507 -1.275364
C    -3.149562 -1.081443 -0.991185
O     2.543000 -1.050950 -1.378769
O    -0.680332 -1.613490 -0.271014
H     0.947043  0.485405  1.025063
H    -0.379487  1.526113 -0.860252
H     0.504720  0.475701 -1.990012
H    -4.030307 -0.674470 -1.485043
H    -2.923972 -2.079077 -1.371984
H    -3.311869 -1.120638  0.087333
O    -1.519192  0.707412  1.557146
H    -0.956850  1.490424  1.609271
O    -3.521488  1.683465  0.358965
H    -2.725259  1.262185  0.875447
H    -3.238820  1.543407 -0.550494
O     0.122018 -0.993326  2.702738
H     0.721081 -1.285497  1.995536
H    -0.545729 -0.400083  2.237541

25
TS24     el energy= -1122.46440134
H     1.986124  2.538531  1.232247
S     2.601745  1.800835  0.293699
C     1.359110  0.442691  0.200111
C     2.110104 -0.732470 -0.489743
O     2.314028 -1.756939  0.209856
C     0.131149  0.892748 -0.577710
C    -0.964958 -0.163805 -0.589598
O    -2.111147  0.404925 -1.136632
C    -3.155638 -0.526967 -1.353368
O     2.482216 -0.524055 -1.664309
O    -0.729876 -1.359982 -0.757376
H     1.097323  0.148655  1.215913
H    -0.270082  1.835013 -0.193824
H     0.436334  1.055835 -1.617867
H    -3.987385  0.032067 -1.785486
H    -2.842228 -1.317917 -2.038968
H    -3.474226 -0.972697 -0.406616
O    -1.490036 -0.025215  1.280030
H    -1.022311  0.737365  1.645213
O    -3.782723  1.243970  1.066860
H    -2.955591  0.693959  1.204390
H    -3.606119  1.593619  0.186293
O     0.272897 -1.906604  2.181246
H     0.920295 -1.929058  1.450654
H    -0.431546 -1.310714  1.833314

25
43     el energy= -1122.47698138
H     1.556749  2.593531  1.337516
S     2.248112  2.022842  0.337861
C     1.243167  0.477938  0.194242
C     2.143163 -0.462823 -0.660191
O     2.780297 -1.353200 -0.034955
C    -0.120498  0.750428 -0.425687
C    -1.093948 -0.402186 -0.101956
O    -2.298893 -0.025817 -0.935638
C    -3.342251 -0.965542 -0.806195
O     2.211504 -0.209291 -1.880692
O    -0.666335 -1.596340 -0.342642
H     1.136993  0.050305  1.192267
H    -0.537926  1.697364 -0.061775
H     0.007941  0.828925 -1.508957
H    -4.040932 -0.818411 -1.634440
H    -2.934120 -1.980052 -0.843710
H    -3.883516 -0.841094  0.141913
O    -1.540057 -0.270776  1.261202
H    -1.955536  0.603020  1.340354
O    -3.058805  2.110611  0.531047
H    -3.959981  1.919034  0.814053
H    -2.871296  1.445692 -0.170261
O     0.901590 -2.406488  1.713722
H     1.691275 -2.095397  1.230115
H     0.208350 -2.144864  1.059533

25
TS25     el energy= -1122.46928716
H     1.656763  2.556059  1.397640
S     2.298412  2.022034  0.345749
C     1.320150  0.463964  0.244186
C     2.162408 -0.464415 -0.678116
O     2.646221 -1.502411 -0.152034
C    -0.081863  0.725203 -0.312696
C    -0.969061 -0.474922 -0.019514
O    -2.506966  0.327329 -1.033269
C    -3.518253 -0.619399 -0.977066
O     2.317627 -0.072825 -1.851879
O    -0.723925 -1.584452 -0.507934
H     1.268346  0.024830  1.242572
H    -0.522393  1.622439  0.130911
H    -0.006083  0.867440 -1.391577
H    -4.143249 -0.618022 -1.886816
H    -3.103062 -1.637269 -0.870860
H    -4.205774 -0.466410 -0.122243
O    -1.558633 -0.457881  1.216827
H    -1.970293  0.430510  1.341034
O    -2.871776  1.861743  0.856911
H    -3.781495  1.758283  1.156480
H    -2.792487  1.296296 -0.036592
O     0.898489 -2.502345  1.688796
H     1.613652 -2.172559  1.100707
H     0.122902 -2.349985  1.126657

25
44     el energy= -1122.50798581
H    -0.830101 -2.017862 -1.221597
S     0.247384 -2.398097 -0.511092
C     0.798791 -0.679962 -0.152284
C     2.256852 -0.774282  0.367808
O     3.115905 -0.053100 -0.208230
C    -0.121843  0.006513  0.874517
C    -0.085452  1.516844  0.620188
O    -3.506610 -0.886776  0.309130
C    -3.886095  0.381557  0.801218
O     2.453302 -1.558597  1.317636
O     0.771406  2.205777  1.211685
H     0.780225 -0.129610 -1.095133
H    -1.145764 -0.358792  0.760786
H     0.235255 -0.236129  1.878809
H    -4.257848  0.261196  1.822868
H    -3.039031  1.079952  0.816215
H    -4.690213  0.834860  0.203014
O    -0.902114  1.956473 -0.251290
H    -1.516929  0.818858 -1.114195
O    -1.893985  0.037409 -1.648177
H    -2.374958  0.427000 -2.386679
H    -2.965166 -0.698243 -0.487983
O     2.191461  2.263326 -1.301088
H     2.548902  1.406261 -0.977141
H     1.689052  2.561964 -0.527491

