40
1     el energy= -2131.16994295
P    -2.154902 -0.574826  0.383624
O    -2.251907 -2.166977  0.335044
O    -3.587038 -0.169901 -0.217599
C    -2.795664 -2.838185 -0.822222
H    -3.850993 -2.588493 -0.928558
H    -2.233453 -2.563018 -1.716890
H    -2.668063 -3.901678 -0.631697
C    -3.955308  1.220298 -0.265764
H    -3.179614  1.801946 -0.771870
H    -4.885991  1.267521 -0.826925
H    -4.102527  1.596914  0.748234
S    -1.727638  0.089607  2.148613
S    -0.886558 -0.025991 -1.223201
C     0.536056  0.751997 -0.371904
C     0.474895  2.260862 -0.545913
O    -0.618869  2.774539  0.013945
C    -0.767081  4.194901 -0.108777
C     1.841100  0.179900 -0.899531
C     2.954983  0.447809  0.081303
O     4.062500 -0.240868 -0.240518
C     5.189226 -0.036482  0.626978
O     1.317633  2.913365 -1.114869
O     2.883690  1.179181  1.039122
H     0.438512  0.523200  0.692607
H    -1.704554  4.436963  0.386374
H     0.067489  4.702782  0.376798
H    -0.803340  4.478986 -1.161610
H     1.752795 -0.898218 -1.038291
H     2.112038  0.626341 -1.860921
H     5.991176 -0.645592  0.217136
H     5.468787  1.017460  0.631262
H     4.942454 -0.353909  1.641012
O     0.269024 -2.876978 -1.282893
H     0.203221 -2.558104 -0.344716
O     2.982821 -2.961646 -0.152075
H     2.366785 -3.094622 -0.888962
H     3.566394 -2.241774 -0.432405
O     0.883269 -1.799055  1.140022
H     0.536481 -2.037993  2.007165
H     1.734828 -2.264065  1.014859

40
TS1     el energy= -2131.15574050
P    -2.330820 -0.538798  0.172351
O    -2.017239 -2.098816  0.177389
O    -3.740778 -0.489134 -0.580555
C    -2.170636 -2.890003 -1.021737
H    -3.224177 -2.928512 -1.298925
H    -1.565361 -2.467689 -1.825552
H    -1.800719 -3.881113 -0.768458
C    -4.520212  0.723232 -0.586899
H    -3.942114  1.543966 -1.017666
H    -5.390486  0.515288 -1.204981
H    -4.825909  0.969462  0.431167
S    -2.234262  0.205697  1.962650
S    -1.133594  0.385072 -1.291163
C     0.395771  0.728303 -0.343840
C     0.718370  2.220726 -0.321103
O    -0.309725  2.956139  0.073496
C    -0.056562  4.366434  0.172771
C     1.579807 -0.043231 -0.891466
C     2.774929  0.047860  0.016284
O     3.916158  0.076747 -0.651831
C     5.100272  0.039114  0.160023
O     1.814482  2.654155 -0.591239
O     2.694429  0.083842  1.229975
H     0.216215  0.441630  0.697491
H    -0.990613  4.808818  0.509172
H     0.741496  4.551647  0.892755
H     0.230119  4.762608 -0.802105
H     1.275962 -1.200882 -0.920125
H     1.825741  0.201089 -1.925487
H     5.934200  0.059012 -0.537337
H     5.128478  0.905900  0.821167
H     5.099175 -0.881513  0.745162
O     0.805624 -2.434665 -0.668974
H     0.568831 -2.272460  0.287280
O     3.582709 -2.777634 -0.096272
H     2.643943 -2.883197 -0.322825
H     3.991279 -2.503366 -0.925221
O     0.610793 -1.709823  1.914529
H    -0.178858 -1.293882  2.289836
H     1.328724 -1.058269  1.989239

40
3     el energy= -2131.20042531
P    -2.163482 -0.560020  0.360281
O    -2.112543 -2.154897  0.322059
O    -3.596936 -0.295315 -0.310336
C    -2.630596 -2.880396 -0.813290
H    -3.718860 -2.829496 -0.811391
H    -2.233715 -2.472485 -1.746237
H    -2.284358 -3.904177 -0.694183
C    -4.119622  1.045125 -0.349004
H    -3.385672  1.727813 -0.786231
H    -5.009732  1.004180 -0.972880
H    -4.376581  1.367892  0.661277
S    -1.864476  0.172779  2.122779
S    -0.917720  0.124568 -1.210597
C     0.519653  0.827862 -0.322312
C     0.558962  2.348326 -0.491987
O    -0.571961  2.914211 -0.084796
C    -0.612720  4.345409 -0.176893
C     1.794959  0.207013 -0.769575
C     2.936021  0.337365  0.121310
O     4.058171 -0.204589 -0.396849
C     5.216866 -0.114387  0.443045
O     1.517087  2.952132 -0.910477
O     2.895069  0.873169  1.211837
H     0.384813  0.626864  0.748092
H    -1.594731  4.635454  0.188469
H     0.173688  4.782350  0.440018
H    -0.479207  4.657346 -1.213652
H     0.264210 -2.356924 -1.891831
H     1.924275 -0.198439 -1.764872
H     6.026264 -0.572425 -0.120393
H     5.441651  0.930371  0.661218
H     5.045105 -0.652126  1.377517
O     0.451914 -3.018431 -1.214809
H     0.223735 -2.575013 -0.373306
O     2.941833 -2.852215 -0.006690
H     2.234481 -3.033013 -0.655932
H     3.504975 -2.184804 -0.420549
O     0.767077 -1.698944  1.192913
H     0.395370 -2.029004  2.018785
H     1.652820 -2.100499  1.086372

26
4     el energy= -762.658263457
C     1.331474 -0.570278 -0.377800
C     2.658240  0.022921 -0.058890
O     3.612612 -0.909846 -0.057075
C     4.930857 -0.435915  0.241301
C     0.251376  0.205862 -0.425778
C    -1.071055 -0.387334 -0.744925
O    -1.985428  0.557392 -0.983056
C    -3.305761  0.091547 -1.302365
O     2.855802  1.195195  0.170315
O    -1.311668 -1.576933 -0.795807
H     1.275950 -1.637659 -0.564625
H     5.576742 -1.309611  0.201431
H     5.239513  0.305529 -0.497468
H     4.952266  0.013966  1.235215
H     0.291397  1.273925 -0.231429
H    -3.892755  0.984293 -1.501426
H    -3.271548 -0.555932 -2.179003
H    -3.714703 -0.456715 -0.452779
O    -1.917099  0.559030  1.732199
H    -3.906360 -2.132298  1.409170
H    -2.416988 -0.302209  1.748729
O    -2.968969 -1.918558  1.483034
H    -2.560471 -2.197454  0.648828
O    -1.196018  3.021398  0.390000
H    -1.471858  2.400517  1.079227
H    -1.585820  2.631408 -0.402007

26
TS2     el energy= -762.634208849
C    -1.363555 -0.499714  0.240948
C    -2.741759  0.014961  0.030178
O    -3.639075 -0.972444  0.094826
C    -5.000680 -0.574829 -0.099749
C    -0.332803  0.337243  0.199068
C     1.061342 -0.156512  0.418973
O     1.780270  0.759648  1.094255
C     3.103781  0.362415  1.469074
O    -3.028208  1.173828 -0.175001
O     1.346263 -1.383621  0.456389
H    -1.232805 -1.561277  0.421248
H    -5.590921 -1.484184 -0.015878
H    -5.294895  0.146773  0.664166
H    -5.124272 -0.125606 -1.086545
H    -0.452459  1.399282  0.007223
H     3.542032  1.224193  1.966552
H     3.067061 -0.493060  2.144866
H     3.679814  0.106145  0.577514
O     1.647170 -0.105551 -1.287939
H     4.647544 -1.633311 -0.947562
H     2.493123 -0.633500 -1.294264
O     3.713429 -1.831075 -1.084102
H     3.397014 -2.206536 -0.250889
O     1.347029  2.823735 -0.901688
H     1.557657  1.978452 -1.322354
H     1.618123  2.665078  0.011065

26
5     el energy= -762.658825275
C    -1.395498 -0.516023  0.137615
C    -2.761564  0.037098 -0.048052
O    -3.691823 -0.905892  0.133606
C    -5.045292 -0.468470 -0.025424
C    -0.339855  0.276839 -0.003913
C     1.080121 -0.206401  0.158445
O     1.630941  0.569458  1.184272
C     3.040406  0.428299  1.364228
O    -3.018315  1.187818 -0.327560
O     1.186687 -1.552221  0.476835
H    -1.300558 -1.567797  0.383212
H    -5.664340 -1.344069  0.155320
H    -5.274192  0.319152  0.694423
H    -5.202586 -0.088784 -1.036416
H    -0.450034  1.328387 -0.257432
H     3.282232  0.956095  2.285095
H     3.316930 -0.623960  1.460324
H     3.582217  0.883622  0.529539
O     1.730605 -0.084148 -1.057682
H     4.696514 -1.356138 -0.781452
H     2.566151 -0.630270 -1.053827
O     3.828745 -1.685495 -1.045141
H     3.653720 -2.443575 -0.473355
O     1.580827  2.815272 -0.673100
H     1.781046  2.009519 -1.169633
H     1.561652  2.491418  0.236972

26
TS3     el energy= -762.645575827
C    -1.363535 -0.553852  0.047851
C    -2.733476 -0.005760 -0.129179
O    -3.656141 -0.858752  0.324350
C    -5.011876 -0.415692  0.199812
C    -0.310611  0.159161 -0.336018
C     1.078377 -0.370957 -0.174016
O     1.528275  0.453370  1.290520
C     2.916635  0.536851  1.500419
O    -2.994257  1.071798 -0.617279
O     1.300586 -1.489820  0.402762
H    -1.254203 -1.535391  0.496272
H    -5.625010 -1.216289  0.606600
H    -5.159748  0.506721  0.763929
H    -5.255436 -0.239391 -0.849207
H    -0.413599  1.145007 -0.780573
H     3.060937  1.460120  2.075198
H     3.283632 -0.302081  2.096503
H     3.468770  0.621358  0.559543
O     1.888111  0.056869 -1.154050
H     4.671202 -1.483338 -0.585858
H     2.703471 -0.527061 -1.168332
O     3.794842 -1.704154 -0.924279
H     3.325899 -2.143518 -0.198674
O     1.472304  2.850821 -0.464404
H     1.837245  2.084178 -0.927620
H     1.234009  2.490117  0.398050

26
6     el energy= -762.675738784
C    -1.338462 -0.658955  0.049605
C    -2.698769 -0.101035 -0.178606
O    -3.596313 -0.685139  0.617712
C    -4.940924 -0.213335  0.474062
C    -0.303713 -0.199445 -0.649787
C     1.057580 -0.755250 -0.420289
O     1.374434  1.176405  1.553734
C     2.746875  1.092481  1.619594
O    -2.966086  0.768323 -0.977832
O     1.327445 -1.542389  0.469810
H    -1.217960 -1.438390  0.794684
H    -5.534076 -0.786538  1.182393
H    -4.991456  0.852405  0.702932
H    -5.290788 -0.380734 -0.545870
H    -0.418043  0.590273 -1.385289
H     3.064660  2.024615  2.121634
H     3.080940  0.257845  2.246144
H     3.217249  1.079705  0.627974
O     1.952269 -0.295202 -1.288039
H     4.750421 -1.173916 -0.005762
H     2.839599 -0.724398 -1.074603
O     3.997747 -1.615369 -0.417859
H     3.450830 -1.960163  0.305610
O     1.293235  2.528910 -1.048442
H     1.727288  1.772215 -1.462340
H     1.123968  2.216009 -0.147643

26
7     el energy= -762.658337636
C     1.695558 -0.490414 -0.037722
C     3.053859  0.099311  0.127993
O     3.963145 -0.593582 -0.556221
C     5.305844 -0.101232 -0.462656
C     0.661966  0.078366  0.582082
C    -0.710202 -0.487109  0.508064
O    -3.583523  0.636397 -0.996011
C    -4.260454  1.044093  0.183817
O     3.300954  1.078463  0.794911
O    -0.975597 -0.956197 -0.699532
H     1.599705 -1.376447 -0.655767
H     5.909857 -0.770399 -1.070275
H     5.357668  0.919465 -0.844678
H     5.638884 -0.116671  0.576227
H     0.775342  0.962530  1.200674
H    -4.430355  2.120700  0.114770
H    -5.229776  0.543926  0.281544
H    -3.663965  0.838621  1.081171
O    -1.494591 -0.571068  1.431625
H    -2.925344 -1.705048  0.714090
H    -3.462295 -0.329806 -0.916314
O    -3.442838 -1.935038 -0.075011
H    -3.003689 -2.703440 -0.458380
O    -1.206695  1.929719 -0.498501
H    -1.507114  2.555046  0.170095
H    -2.025185  1.493882 -0.812705

22
8     el energy= -722.899911016
C     1.807624 -0.630713 -0.254050
C     3.276577 -0.306803  0.031440
O     3.998545 -1.305096  0.255091
C     0.908076  0.309016 -0.548363
C    -0.498446 -0.040511 -0.812577
O    -1.237221  1.043786 -1.093563
C    -2.642091  0.820250 -1.254057
O     3.595548  0.903456  0.007840
O    -0.970122 -1.164404 -0.783305
H     1.505006 -1.675370 -0.214662
H     1.193693  1.354709 -0.581172
H    -3.073682  1.790206 -1.488900
H    -2.824651  0.111611 -2.063384
H    -3.057218  0.431937 -0.321689
O    -1.436019 -0.297956  1.848592
H    -4.084642 -1.750025  0.421139
H    -2.177431 -0.880573  1.527523
O    -3.182580 -1.997666  0.654615
H    -2.661575 -1.917706 -0.160945
O    -0.766398  2.503313  1.353213
H    -1.068781  1.608660  1.571770
H    -0.875182  2.535647  0.396100

22
TS4     el energy= -722.873434559
C    -1.829546 -0.683174  0.186470
C    -3.295729 -0.299695 -0.021015
O    -4.097548 -1.262582 -0.013940
C    -0.848564  0.213935  0.183443
C     0.571848 -0.171872  0.400204
O     1.222308  0.783428  1.104135
C     2.573737  0.490879  1.463889
O    -3.542046  0.918501 -0.178872
O     0.965675 -1.375986  0.427394
H    -1.604342 -1.737485  0.334062
H    -1.050799  1.269511  0.032779
H     2.941041  1.371940  1.985476
H     2.616396 -0.382698  2.116415
H     3.169941  0.309839  0.566673
O     1.209691 -0.060548 -1.280284
H     4.300039 -1.445685 -0.804146
H     2.090079 -0.518751 -1.271054
O     3.390901 -1.684646 -1.019185
H     3.010942 -2.037236 -0.202133
O     0.794853  2.837138 -0.887575
H     0.988087  1.980476 -1.294190
H     0.957469  2.647217  0.044787

22
9     el energy= -722.893956684
C    -1.644884 -0.705571 -0.203298
C    -3.042591 -0.292812 -0.081856
O    -4.032454 -1.008757 -0.044396
C    -0.653448  0.182806 -0.272195
C     0.804391 -0.262166 -0.349761
O     1.406851  0.285676  0.901267
C     1.213841 -0.557314  2.017653
O    -3.317624  0.997575 -0.001524
O     1.007642 -1.530822 -0.499037
H    -1.441704 -1.770869 -0.242845
H    -0.830506  1.257438 -0.232320
H     0.146972 -0.727910  2.217345
H     1.694984 -1.528021  1.866331
H     1.658326 -0.057588  2.881071
O     1.391594  0.578274 -1.351006
H     3.546503 -0.479884  0.213851
H     2.299587  0.234206 -1.431463
O     3.595737 -1.070270 -0.549963
H     2.678239 -1.466799 -0.535912
O     0.940942  2.954384  0.104367
H     1.170532  2.416089 -0.670437
H     1.071717  2.285207  0.793466

22
TS5     el energy= -722.884398558
C    -1.586434 -0.613647 -0.462020
C    -2.937971 -0.176537  0.009412
O    -3.503791 -0.389191  1.061106
C    -0.558502  0.268975 -0.561244
C     0.819413 -0.224981 -0.828490
O     1.096172  0.037151  1.007895
C     0.644696 -1.047152  1.761149
O    -3.309751  0.445115 -1.049359
O     1.059239 -1.407870 -1.108831
H    -1.457014 -1.644683 -0.781587
H    -0.682891  1.327881 -0.355885
H    -0.394026 -0.918478  2.105783
H     0.691956 -1.975636  1.169250
H     1.277290 -1.184037  2.649088
O     1.637053  0.790391 -1.263832
H     2.850240 -0.370467  0.632596
H     2.545891  0.441861 -1.178855
O     3.557616 -0.725941  0.053102
H     3.062705 -1.422532 -0.406956
O     0.911357  2.758777  0.753729
H     1.306714  2.579947 -0.110003
H     0.928753  1.858735  1.133241

22
10     el energy= -722.917309676
C    -1.867165 -0.800593  0.131087
C    -3.262631 -0.174806  0.073156
O    -4.155261 -0.828105  0.660888
C    -0.797235 -0.226922 -0.420584
C     0.538625 -0.851268 -0.343352
O     1.049656  1.344382  1.437873
C     2.423532  1.268958  1.381407
O    -3.363549  0.909702 -0.544352
O     0.814428 -1.852296  0.299362
H    -1.763236 -1.750357  0.652481
H    -0.884910  0.722649 -0.939092
H     2.783075  1.756517  2.304736
H     2.763135  0.225615  1.432517
H     2.846311  1.791156  0.515922
O     1.455598 -0.193892 -1.066119
H     4.206055 -1.491016  0.106722
H     2.332345 -0.657910 -0.956576
O     3.485383 -1.764848 -0.472888
H     2.835470 -2.216689  0.090624
O     0.821533  2.642232 -1.130829
H     1.148148  1.779484 -1.420838
H     0.660530  2.490930 -0.188271

22
11     el energy= -722.895908917
C     1.916822 -0.774619 -0.088487
C     3.322136 -0.158416 -0.088514
O     4.209456 -0.892959 -0.576885
C     0.856970 -0.125397  0.394456
C    -0.472099 -0.771354  0.361718
O    -1.219251  1.224819 -1.421248
C    -2.594154  0.911188 -1.488754
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H    -2.896102  0.196427 -0.710654
H    -3.226653  1.803896 -1.400228
O    -1.331029 -0.182081  1.183406
H    -4.101506 -1.786831 -0.087245
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O    -3.484980 -1.899669  0.644586
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O    -0.970220  2.562152  1.004729
H    -1.110405  3.516384  1.019375
H    -1.084179  1.760462 -0.617907

18
12     el energy= -683.156740946
C     0.425113 -0.159658 -0.213577
C     1.661062  0.669473 -0.455216
O     2.770632  0.087697 -0.377062
C    -0.739951  0.073840 -0.822008
C    -1.968735 -0.794261 -0.608743
O    -2.794600 -0.817874 -1.544762
O     1.501186  1.896879 -0.722899
O    -2.041488 -1.414803  0.491293
H     0.520049 -1.008895  0.458745
H    -0.825156  0.886428 -1.542484
O    -0.710668  2.589927  0.430006
H    -0.918251  1.170062  1.834286
H     0.169961  2.370068 -0.040862
O    -1.151614  0.425179  2.409469
H    -1.428893 -0.265081  1.771946
O     2.602837 -2.448019  0.567147
H     2.697150 -1.533180  0.210544
H     2.109907 -2.907648 -0.120444

18
TS6     el energy= -683.150402231
C    -0.463780 -0.028100 -0.216190
C    -1.718455 -0.869093 -0.234973
O    -2.815220 -0.252473 -0.311966
C     0.711443 -0.480790 -0.724888
C     1.972761  0.374063 -0.775013
O     2.847443 -0.004163 -1.579919
O    -1.567849 -2.114485 -0.160337
O     2.014088  1.385569 -0.019382
H    -0.500804  0.947025  0.260132
H     0.723786 -1.391126 -1.316792
O     0.963768 -1.709305  1.007772
H     0.827282 -0.201169  2.178777
H     0.101039 -2.106172  0.750200
O     0.963974  0.721533  2.454446
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O    -2.515628  2.426942 -0.210050
H    -2.661999  1.450697 -0.257981
H    -1.965162  2.609439 -0.978634

18
13     el energy= -683.202422181
C     1.245858  0.150906  0.298752
C     1.960360 -1.079663 -0.122544
O     3.155441 -0.974925 -0.471416
C    -0.215145  0.152193  0.624291
C    -0.951710  0.670890 -0.663019
O    -0.801630  1.900532 -0.899907
O     1.288819 -2.174133 -0.092712
O    -1.576039 -0.152242 -1.363182
H     1.747026  1.107525  0.212981
H    -0.423519  0.901807  1.403014
O    -0.653714 -1.106635  1.073482
H    -2.500034 -1.361177  0.908191
H    -0.010090 -1.741174  0.610257
O    -3.358300 -1.276644  0.456400
H    -3.025036 -0.898198 -0.374275
O     0.828945  3.376317  0.643874
H     0.698049  3.059263  1.543373
H     0.209249  2.827863  0.099266

18
TS7     el energy= -683.160757805
C     1.073324  0.295186 -0.408055
C     2.198638 -0.712157 -0.100580
O     3.365279 -0.284826 -0.122037
C    -0.320978 -0.109580  0.070797
C    -1.417800  0.899434 -0.352773
O    -1.162790  2.117894 -0.129821
O     1.836895 -1.908373  0.134011
O    -2.476902  0.462339 -0.851638
H     1.077329  0.552355 -1.473988
H    -0.310498 -0.099779  1.176044
O    -0.610491 -1.413156 -0.402319
H    -2.142224 -1.908844  0.632143
H     0.253959 -1.880346 -0.216885
O    -3.021437 -1.620576  0.928310
H    -3.115778 -0.858335  0.329239
O     1.239213  2.424319  0.888309
H     1.397795  1.286024  0.152726
H     0.282177  2.450656  0.585862

18
14     el energy= -683.176411970
C    -0.689749 -0.096454 -0.585920
C    -2.117305  0.305228 -0.163015
O    -3.070749 -0.160720 -0.809637
C     0.299197 -0.113199  0.590401
C     1.694689 -0.532270  0.090451
O     1.794227 -1.755959 -0.232649
O    -2.204440  1.117787  0.815980
O     2.610184  0.310640 -0.002463
H    -0.325226  0.649497 -1.305587
H    -0.022962 -0.895177  1.297228
O     0.302457  1.147875  1.229622
H     0.780025  2.397911 -0.158628
H    -0.685448  1.337600  1.258876
O     1.341034  2.607363 -0.924588
H     1.984010  1.884906 -0.803276
O    -0.353916 -3.149800  0.078530
H    -0.721479 -1.067159 -1.087106
H     0.519713 -2.624893 -0.031372

18
15     el energy= -683.170174468
C     0.339136 -0.565370 -0.835805
C     1.852419 -0.705215 -0.602817
O     2.358329 -1.808041 -0.861690
C    -0.372917  0.564838 -0.100539
C    -1.832035  0.633505 -0.607329
O    -2.005487  1.297137 -1.651547
O     2.511395  0.322294 -0.223046
O    -2.707053 -0.024092  0.022924
H    -0.138479 -1.509543 -0.555597
H     0.103181  1.520665 -0.357138
O    -0.310638  0.366672  1.308588
H    -0.862801 -1.563555  1.694763
H     0.434789  0.914416  1.612827
O    -1.624745 -2.090782  1.417480
H    -2.107100 -1.391452  0.915876
O     1.823586  2.124689  1.343048
H     0.190508 -0.431675 -1.914948
H     2.097177  1.391585  0.637103

18
TS8     el energy= -683.155423835
C     0.421651 -0.864744  0.415926
C     1.958671 -0.752666  0.381163
O     2.570337 -1.359357  1.276957
C    -0.374732 -0.058994 -0.607160
C    -1.830428 -0.631534 -0.643239
O    -1.994372 -1.594982 -1.414624
O     2.501968 -0.103602 -0.570738
O    -2.676701 -0.123415  0.139553
H     0.065230 -0.592522  1.415579
H     0.052284 -0.198643 -1.607450
O    -0.408843  1.316631 -0.293836
H    -0.834502  1.549529  1.742819
H     0.303491  1.830159 -0.946969
O    -1.548082  1.160138  2.264634
H    -2.031808  0.693265  1.543937
O     1.465793  2.113551 -1.238252
H     0.189765 -1.927836  0.277893
H     1.923763  1.221967 -1.015496

18
16     el energy= -683.201125043
C    -0.300725  0.741764 -0.687224
C    -1.847251  0.861988 -0.580940
O    -2.307447  2.001674 -0.795858
C     0.246383 -0.539355 -0.074649
C     1.988762 -0.491010 -0.761778
O     2.062019 -1.261268 -1.701520
O    -2.511236 -0.182343 -0.334768
O     2.701069  0.310427 -0.176426
H     0.155791  1.602024 -0.190765
H    -0.102513 -1.445523 -0.594411
O     0.325761 -0.618350  1.212153
H     0.925974  0.979747  1.873850
H    -0.971992 -2.074501  1.435361
O     1.483096  1.780957  1.942351
H     2.117606  1.572459  1.240680
O    -1.814002 -2.430280  1.111295
H    -0.051642  0.794493 -1.754517
H    -2.110311 -1.675551  0.559526

40
18     el energy= -2131.16928230
P    -2.701052 -0.089151 -0.257743
O    -2.942061  1.037329  0.854762
O    -1.906412 -1.265026  0.486387
C    -1.834100  1.580077  1.604684
H    -1.263843  0.773653  2.076027
H    -1.196568  2.171244  0.939062
H    -2.275597  2.229117  2.358309
C    -2.523489 -1.885927  1.636239
H    -3.450262 -2.376763  1.331841
H    -1.804501 -2.611922  2.005609
H    -2.715328 -1.137076  2.406198
S    -4.360379 -0.521009 -1.155263
S    -1.215425  0.567792 -1.580603
C     0.351945  0.118654 -0.703811
C     1.314821  1.243102 -1.050929
O     1.261998  2.238901 -0.156431
C     2.179146  3.320242 -0.401217
C     0.867747 -1.226438 -1.206342
C     2.073284 -1.658018 -0.401999
O     3.092729 -2.028553 -1.157735
C     4.266899 -2.459280 -0.448936
O     1.999876  1.257200 -2.041119
O     2.099184 -1.674912  0.815677
H     0.174968  0.083381  0.374638
H     2.014186  4.035774  0.400752
H     3.200215  2.934480 -0.378710
H     1.972573  3.771462 -1.371539
H     0.086474 -1.976988 -1.055710
H     1.118637 -1.169220 -2.265512
H     4.996903 -2.705986 -1.215716
H     4.623380 -1.648713  0.187657
H     4.034010 -3.334589  0.158871
O     3.567769  0.510922  0.546667
H     3.056383  0.693657  1.372599
O     0.092664 -0.888420  2.691779
H     0.690683 -0.145436  2.875026
H     0.588653 -1.390327  2.027588
O     1.774920  1.355518  2.486174
H     2.046978  1.940312  3.204450
H     1.327836  1.914514  1.833139

40
TS9     el energy= -2131.14179671
P    -2.613949 -0.211305 -0.143500
O    -2.920978  1.042449  0.802602
O    -1.705090 -1.199610  0.736217
C    -1.844706  1.840474  1.347891
H    -1.095134  1.207639  1.833727
H    -1.380876  2.420588  0.547294
H    -2.312112  2.504447  2.072935
C    -2.136005 -1.560903  2.063866
H    -3.121723 -2.029761  2.023609
H    -1.397052 -2.269855  2.431112
H    -2.155571 -0.677959  2.704729
S    -4.263124 -0.915750 -0.878193
S    -1.221648  0.348257 -1.609401
C     0.375158 -0.010385 -0.747994
C     1.324833  1.143456 -1.033781
O     0.925055  2.257087 -0.382990
C     1.537984  3.479342 -0.815588
C     0.928486 -1.355382 -1.209078
C     1.912116 -1.939569 -0.220976
O     2.991994 -2.428398 -0.817469
C     3.975092 -2.997582  0.057241
O     2.041616  1.218125 -2.058912
O     1.725549 -2.010893  0.977644
H     0.193672 -0.012767  0.327458
H     1.082751  4.263763 -0.213834
H     2.617159  3.451533 -0.646417
H     1.339434  3.649342 -1.874014
H     0.103567 -2.070604 -1.271913
H     1.388730 -1.265109 -2.194067
H     4.781656 -3.339149 -0.586825
H     4.332189 -2.236717  0.753411
H     3.547587 -3.831066  0.615975
O     2.771009  0.532505 -0.117730
H     2.951067  1.343694  0.416645
O     0.668561  0.083515  2.582313
H     1.370600  0.731799  2.408476
H     0.968793 -0.723079  2.134869
O     2.538537  2.256318  1.948485
H     3.169049  2.595209  2.595851
H     1.854045  2.932007  1.864196

40
19     el energy= -2131.17568445
P    -2.584148 -0.166029 -0.265669
O    -2.952094  0.843358  0.922469
O    -1.742721 -1.345658  0.424566
C    -1.907778  1.406485  1.748371
H    -1.303401  0.609165  2.191986
H    -1.280178  2.069875  1.145506
H    -2.418815  1.978106  2.520752
C    -2.346604 -2.071143  1.516890
H    -3.240251 -2.589754  1.163187
H    -1.597973 -2.783920  1.853414
H    -2.593695 -1.386244  2.329562
S    -4.177895 -0.642921 -1.258844
S    -1.097696  0.707185 -1.452726
C     0.450606  0.175515 -0.606386
C     1.503197  1.327264 -0.692769
O     1.002633  2.392225  0.062736
C     1.763383  3.595317 -0.083909
C     0.974358 -1.121522 -1.222687
C     2.113786 -1.701820 -0.417873
O     3.143814 -2.052843 -1.175172
C     4.265825 -2.605635 -0.473495
O     1.607718  1.611908 -2.024083
O     2.082851 -1.868339  0.785923
H     0.258222  0.035506  0.463911
H     1.278479  4.342233  0.542140
H     2.794281  3.443038  0.247089
H     1.752862  3.925554 -1.126119
H     0.165332 -1.857461 -1.199857
H     1.281067 -0.969009 -2.258060
H     5.002638 -2.844319 -1.236377
H     4.661115 -1.868797  0.227816
H     3.966997 -3.502815  0.069916
O     2.741360  0.907816 -0.234428
H     2.691918  0.882653  0.746932
O     0.216835 -0.934789  2.709334
H     0.859538 -0.223073  2.862124
H     0.661900 -1.465014  2.030201
O     2.049593  1.212473  2.401071
H     2.650483  1.560074  3.072177
H     1.480609  1.950422  2.135681

40
TS10     el energy= -2131.15592580
P    -2.592279 -0.169114 -0.246912
O    -2.986283  0.661032  1.066380
O    -1.733287 -1.418685  0.285872
C    -1.954602  1.146242  1.954841
H    -1.314478  0.320887  2.279708
H    -1.361938  1.911934  1.445413
H    -2.477558  1.585050  2.802601
C    -2.332592 -2.285361  1.272785
H    -3.277716 -2.681117  0.894152
H    -1.622963 -3.093676  1.433600
H    -2.485018 -1.737843  2.203808
S    -4.181819 -0.548134 -1.292497
S    -1.143427  0.892172 -1.311819
C     0.430299  0.299502 -0.560200
C     1.454935  1.432210 -0.706134
O     0.739599  2.648009  0.341223
C     1.608424  3.707149  0.644147
C     0.921973 -0.934939 -1.334594
C     2.118673 -1.565875 -0.666339
O     3.144668 -1.727878 -1.482430
C     4.324168 -2.304724 -0.900315
O     1.407918  2.188527 -1.711468
O     2.133874 -1.904432  0.505628
H     0.281968  0.051569  0.495353
H     1.401668  3.941099  1.697481
H     2.654687  3.406932  0.545614
H     1.387093  4.591594  0.042433
H     0.123703 -1.681973 -1.333753
H     1.159153 -0.670140 -2.366544
H     5.036215 -2.401878 -1.715573
H     4.714012 -1.640828 -0.126544
H     4.092319 -3.278223 -0.467703
O     2.663448  1.157121 -0.185232
H     2.603936  0.759795  0.724821
O     0.197414 -1.274256  2.567307
H     0.907426 -0.661860  2.811732
H     0.575427 -1.722911  1.796297
O     2.674724  0.089492  2.248316
H     3.019335 -0.796114  2.056128
H     3.306562  0.513132  2.843784

40
20     el energy= -2131.16082240
P    -2.376277 -0.331668 -0.228848
O    -3.074843  0.668464  0.765064
O    -1.624122 -1.439147  0.604131
C    -2.250819  1.444054  1.699550
H    -1.489267  0.798390  2.147335
H    -1.779136  2.261153  1.152957
H    -2.947972  1.809722  2.449011
C    -2.229275 -2.020020  1.792523
H    -3.271254 -2.277297  1.595193
H    -1.652468 -2.918513  1.995651
H    -2.134566 -1.314210  2.616101
S    -3.906192 -1.023720 -1.381050
S    -1.008072  0.466918 -1.518164
C     0.568782  0.019008 -0.671979
C     1.629069  0.998958 -1.240974
O     0.289672  2.874346  0.524982
C     1.061079  3.884298 -0.097277
C     1.003422 -1.417197 -0.990291
C     2.224013 -1.737794 -0.157776
O     3.293805 -2.007390 -0.894797
C     4.501010 -2.245474 -0.159885
O     1.367635  1.568276 -2.307244
O     2.223563 -1.760577  1.057144
H     0.435582  0.152232  0.404211
H     0.530072  4.209294 -0.994636
H     1.199452  4.753770  0.558768
H     2.043956  3.505462 -0.400654
H     0.222273 -2.127327 -0.710754
H     1.226586 -1.521843 -2.053631
H     5.265191 -2.453625 -0.904731
H     4.758133 -1.356782  0.419195
H     4.374643 -3.095531  0.511761
O     2.698787  1.026740 -0.569772
H     2.466531  1.184150  1.034611
O     0.259195 -0.454930  2.688723
H     0.934354  0.247852  2.642967
H     0.686303 -1.163493  2.183252
O     2.144233  1.437818  1.946997
H     2.880580  1.860879  2.401715
H     0.856317  2.465757  1.206664

40
21     el energy= -2131.18148415
P    -2.446288 -0.437486 -0.240072
O    -2.946819  0.586087  0.886713
O    -1.494012 -1.472266  0.533587
C    -1.983816  1.285153  1.705426
H    -1.266733  0.581392  2.139597
H    -1.464026  2.031040  1.098178
H    -2.559996  1.777298  2.486831
C    -2.036202 -2.196004  1.658654
H    -2.894118 -2.789656  1.335693
H    -1.236475 -2.841366  2.013108
H    -2.322847 -1.498766  2.447295
S    -3.966571 -1.150268 -1.209765
S    -1.060263  0.530477 -1.478007
C     0.548809  0.163462 -0.663514
C     1.525946  1.225420 -1.163686
O     0.512736  3.061830  0.515823
C     0.571284  4.155674 -0.314498
C     1.077262 -1.210889 -1.103220
C     2.309129 -1.604675 -0.320919
O     3.131763 -2.364253 -1.028635
C     4.296937 -2.836229 -0.333517
O     1.421958  1.732737 -2.256687
O     2.512125 -1.288138  0.835486
H     0.442049  0.194709  0.424779
H     0.643718  5.103175  0.228276
H     1.498471  4.013742 -0.902419
H    -0.250723  4.149722 -1.041151
H     0.316120 -1.970238 -0.900529
H     1.291071 -1.220522 -2.173986
H     4.840207 -3.444908 -1.051661
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O     2.567315  1.484001 -0.383216
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H     0.931665  0.056226  2.826300
H     0.924876 -1.263679  2.114865
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H     2.740403  1.721235  2.788440
H     1.493255  2.335718  2.096952

36
22     el energy= -2091.42178000
P    -2.390973 -0.230627 -0.248108
O    -2.762092  0.372974  1.190792
O    -1.289005 -1.365002  0.041827
C    -1.734321  0.945640  2.033204
H    -0.936754  0.222194  2.216721
H    -1.312861  1.838170  1.562046
H    -2.229376  1.210876  2.965869
C    -1.596104 -2.406254  0.987492
H    -2.554131 -2.871188  0.741421
H    -0.792106 -3.134126  0.893271
H    -1.623528 -1.996527  1.999898
S    -4.011691 -0.779977 -1.170801
S    -1.255192  1.140609 -1.321904
C     0.407157  0.987660 -0.534150
C     1.025963  2.420039 -0.528024
O     0.650776  3.161398  0.419602
C     1.256595 -0.022901 -1.276083
C     2.535217 -0.266229 -0.516798
O     3.356482 -1.092266 -1.181526
C     4.566846 -1.440910 -0.492154
O     1.807912  2.685814 -1.455159
O     2.803954  0.179117  0.578947
H     0.270299  0.663036  0.496438
H     0.736119 -0.981692 -1.372329
H     1.510156  0.342209 -2.274104
H     5.109034 -2.101759 -1.164093
H     5.149360 -0.544760 -0.277318
H     4.324797 -1.952241  0.441828
O     0.973219 -1.212300  1.988173
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O     1.552380 -3.046057 -0.013775
H     1.958583 -3.830163  0.375809
H     2.105585 -2.822642 -0.774960
O     1.146327  1.688337  2.710939
H     0.967171  2.277974  1.949436
H     1.561870  0.919990  2.297160

36
TS11     el energy= -2091.39520251
P    -2.409908 -0.472374 -0.187799
O    -2.790789 -0.111633  1.331260
O    -1.115760 -1.414592 -0.072195
C    -1.806263  0.468698  2.213241
H    -0.912507 -0.156799  2.268343
H    -1.522156  1.466694  1.867326
H    -2.280473  0.531671  3.191091
C    -1.161298 -2.616358  0.715427
H    -1.778987 -3.365149  0.214928
H    -0.129627 -2.958657  0.789517
H    -1.560962 -2.407010  1.710568
S    -3.966599 -1.188275 -1.104320
S    -1.569800  1.187800 -1.119149
C     0.143479  1.178085 -0.419150
C     0.531203  2.680190 -0.290808
O     0.429453  3.169280  0.865677
C     1.078317  0.372080 -1.304228
C     2.336048  0.008745 -0.552180
O     3.093891 -0.859791 -1.260109
C     4.465015 -0.959361 -0.854681
O     0.861354  3.253614 -1.343574
O     2.868416  0.756837  0.313832
H     0.096999  0.737039  0.571577
H     0.620117 -0.555547 -1.650242
H     1.366317  0.977315 -2.170069
H     4.906213 -1.718185 -1.498522
H     4.970840 -0.002955 -0.993737
H     4.543925 -1.262883  0.190958
O     1.650280 -0.943151  0.838704
H     2.338591 -1.647008  0.939172
O     2.865669 -3.284044  0.459189
H     3.696815 -3.730112  0.659743
H     2.843305 -3.198433 -0.502890
O     1.088489  1.301766  2.788815
H     0.872486  2.007755  2.141457
H     1.533080  0.636705  2.244757

36
23     el energy= -2091.42617722
P    -2.428434 -0.271596 -0.205486
O    -2.921976  0.465233  1.133506
O    -1.306768 -1.315386  0.285007
C    -1.978695  1.134601  1.997444
H    -1.210199  0.444236  2.351349
H    -1.496327  1.965019  1.471968
H    -2.560927  1.510086  2.837100
C    -1.690984 -2.361645  1.199573
H    -2.486571 -2.967453  0.759536
H    -0.795793 -2.961495  1.345343
H    -2.029575 -1.929373  2.144019
S    -3.957003 -0.988888 -1.166463
S    -1.273465  1.036487 -1.335310
C     0.347557  0.980892 -0.445829
C     0.872274  2.445748 -0.469182
O     0.681137  3.107321  0.585680
C     1.263332 -0.015490 -1.128676
C     2.515599 -0.312968 -0.264437
O     3.214275 -1.328968 -0.938882
C     4.455926 -1.667593 -0.321989
O     1.394492  2.819726 -1.533368
O     3.207710  0.855064 -0.192432
H     0.161693  0.674433  0.581238
H     0.769048 -0.985702 -1.245817
H     1.579928  0.359948 -2.103095
H     4.940228 -2.389875 -0.977562
H     5.089333 -0.780362 -0.225386
H     4.294186 -2.111375  0.664091
O     2.194852 -0.710786  1.034824
H     1.767725 -1.594745  0.962456
O     1.367897 -3.168510  0.224392
H     1.735451 -3.926050  0.696152
H     1.966933 -3.016768 -0.523165
O     1.067135  1.404198  2.733750
H     0.928189  2.073031  2.029707
H     1.560582  0.704393  2.281484

36
TS12     el energy= -2091.38449298
P    -2.440863 -0.173963 -0.065738
O    -2.553043 -0.011433  1.528794
O    -1.401934 -1.382326 -0.261346
C    -1.384589  0.027854  2.374699
H    -0.581426 -0.593803  1.966266
H    -1.035335  1.056742  2.477878
H    -1.698528 -0.356800  3.344194
C    -1.738747 -2.681723  0.269559
H    -2.604685 -3.082239 -0.261857
H    -0.855645 -3.293750  0.098768
H    -1.958249 -2.607847  1.337702
S    -4.214159 -0.384564 -0.833219
S    -1.441957  1.442030 -0.915056
C     0.289214  1.234251 -0.332875
C     0.993150  2.593580 -0.467548
O     0.372224  3.611387 -0.768527
C     1.095312  0.156596 -1.057491
C     2.178329 -0.295353 -0.085536
O     3.008083 -1.374035 -1.140956
C     4.284212 -1.705793 -0.599146
O     2.258103  2.558329 -0.249271
O     3.043420  0.625180  0.266749
H     0.270107  1.005948  0.734540
H     0.478278 -0.709834 -1.295812
H     1.545923  0.552121 -1.969673
H     4.725824 -2.494232 -1.211198
H     4.917288 -0.819003 -0.622809
H     4.179950 -2.051799  0.434886
O     1.771475 -1.086211  0.908503
H     1.447778 -2.134422  0.379907
O     1.412651 -3.004075 -0.445876
H     1.791948 -3.813769 -0.082341
H     2.321350 -2.272323 -0.990579
O     1.596267  1.230066  2.627502
H     2.105583  1.686858  1.940968
H     1.701386  0.306624  2.343090

36
24     el energy= -2091.42620442
P    -2.124962  0.367190  0.245683
O    -1.425713  0.471568  1.686017
O    -1.745846 -1.090862 -0.313216
C    -0.480717 -0.481621  2.226943
H    -0.246183 -1.270099  1.509166
H     0.429643  0.051990  2.510556
H    -0.937430 -0.917585  3.116744
C    -2.477100 -2.244860  0.148846
H    -3.519262 -2.167084 -0.164831
H    -1.992860 -3.103359 -0.309860
H    -2.415475 -2.329885  1.236764
S    -4.020176  0.789926  0.286791
S    -1.074783  1.660352 -1.009436
C     0.616723  1.432459 -0.343857
C     1.481739  2.579640 -0.868361
O     1.020775  3.509747 -1.517249
C     1.258643  0.086665 -0.694836
C     2.388623 -0.192476  0.277472
O     0.298334 -2.557027 -2.364644
C     1.671689 -2.795704 -2.586309
O     2.741418  2.469389 -0.600035
O     3.080031  0.806152  0.668629
H     0.550962  1.548823  0.742386
H     0.542817 -0.735922 -0.661124
H     1.657391  0.115251 -1.715422
H     1.910895 -3.867938 -2.611521
H     1.942251 -2.365709 -3.554248
H     2.301515 -2.329721 -1.815189
O     2.584050 -1.347946  0.709410
H     1.322269 -2.530451  0.469545
O     0.506522 -3.061803  0.323789
H     0.724013 -3.961923  0.591402
H     0.144325 -2.796300 -1.431770
O     2.742909 -0.204495  3.345130
H     3.000557  0.577115  2.838952
H     2.800920 -0.891909  2.663483

40
25     el energy= -2131.16654662
P    -2.558442 -0.317281  0.050509
O    -2.823845  0.576808  1.344307
O    -1.503855 -1.387460  0.614373
C    -1.755741  1.135113  2.129501
H    -1.054287  0.350752  2.425869
H    -1.251339  1.923268  1.562610
H    -2.224545  1.562240  3.013275
C    -1.328071 -2.643874 -0.076215
H    -1.308008 -2.490755 -1.158906
H    -0.375876 -3.052475  0.258757
H    -2.150683 -3.311651  0.181745
S    -4.199385 -0.966995 -0.731988
S    -1.455858  0.812455 -1.345497
C     0.255624  0.734329 -0.656725
C     0.828120  2.134856 -0.785619
O     0.720748  2.818114  0.358748
C     1.187249  4.178692  0.308438
C     1.109239 -0.280506 -1.404396
C     2.444234 -0.409654 -0.713888
O     3.009922 -1.595664 -0.917418
C     4.245852 -1.825311 -0.217321
O     1.285891  2.584152 -1.805998
O     2.954571  0.466907 -0.045270
H     0.204037  0.463228  0.396331
H     1.011760  4.585975  1.300670
H     2.249842  4.194052  0.064246
H     0.626363  4.733395 -0.444051
H     0.624986 -1.257103 -1.430528
H     1.273201  0.049598 -2.435522
H     4.530457 -2.847061 -0.454637
H     5.003447 -1.118419 -0.554842
H     4.083906 -1.710226  0.856313
O     1.176490 -1.492213  1.469940
H     1.248035 -0.654799  2.004745
O     1.881667 -3.997814  0.374680
H     1.698792 -3.438951  1.141294
H     2.023586 -3.350664 -0.328469
O     1.700434  0.983233  2.428119
H     1.123841  1.740602  2.260940
H     2.387778  1.070476  1.747783

40
TS13     el energy= -2131.14542511
P    -2.607277 -0.418836  0.020135
O    -3.036110  0.615863  1.153067
O    -1.533205 -1.319318  0.798333
C    -2.060944  1.368164  1.904756
H    -1.335495  0.700304  2.371226
H    -1.553003  2.081228  1.248992
H    -2.624267  1.906252  2.664325
C    -1.173878 -2.626146  0.301087
H    -1.231051 -2.659417 -0.790487
H    -0.150229 -2.818955  0.622499
H    -1.859468 -3.362466  0.721615
S    -4.130015 -1.294126 -0.785133
S    -1.465203  0.611124 -1.424929
C     0.198064  0.648858 -0.623083
C     0.753763  2.045015 -0.843261
O     0.648558  2.805204  0.254166
C     1.108361  4.161859  0.107936
C     1.120724 -0.396209 -1.230197
C     2.413150 -0.467032 -0.446171
O     3.178951 -1.481822 -0.880112
C     4.474657 -1.582036 -0.270757
O     1.207248  2.431137 -1.890900
O     2.909420  0.542237  0.123075
H     0.069102  0.460803  0.442258
H     0.940819  4.632639  1.073032
H     2.168016  4.165042 -0.148806
H     0.535820  4.661540 -0.673515
H     0.659040 -1.383951 -1.228832
H     1.361752 -0.128727 -2.263774
H     4.894900 -2.520657 -0.625025
H     5.099662 -0.742535 -0.576459
H     4.371139 -1.592391  0.815565
O     1.875678 -1.063913  1.172778
H     1.621638 -0.281690  1.742925
O     2.111112 -3.802013  0.503713
H     2.183595 -3.071187  1.132239
H     2.307191 -3.362484 -0.333844
O     1.065067  1.083792  2.538219
H     1.191381  1.840726  1.945085
H     1.564964  1.282294  3.339369

40
26     el energy= -2131.17045430
P    -2.498058 -0.213137 -0.199650
O    -3.006500  0.695880  1.017010
O    -1.421614 -1.214892  0.446072
C    -2.067847  1.422421  1.838369
H    -1.309539  0.758011  2.259437
H    -1.582572  2.204080  1.245719
H    -2.658057  1.875849  2.632132
C    -1.870836 -2.163607  1.436861
H    -2.552237 -2.881488  0.976360
H    -0.975003 -2.668697  1.789405
H    -2.367412 -1.642163  2.258062
S    -3.997282 -0.972739 -1.157398
S    -1.231148  0.929500 -1.419502
C     0.386864  0.730167 -0.547807
C     1.103153  2.060262 -0.704307
O     0.956217  2.823387  0.382822
C     1.562684  4.125774  0.307328
C     1.178047 -0.419068 -1.149896
C     2.347668 -0.841510 -0.221875
O     2.988786 -1.898973 -0.870440
C     4.143902 -2.375070 -0.177150
O     1.710503  2.392682 -1.692031
O     3.122921  0.273365 -0.088583
H     0.196265  0.550670  0.510480
H     1.343614  4.606397  1.257112
H     2.638588  4.024156  0.161821
H     1.129286  4.686682 -0.521132
H     0.546159 -1.308472 -1.228552
H     1.565820 -0.155538 -2.135393
H     4.619733 -3.100170 -0.835162
H     4.835740 -1.550474  0.020348
H     3.864156 -2.854273  0.764540
O     1.911357 -1.214535  1.047472
H     1.415489 -2.061423  0.934543
O     0.825582 -3.488410  0.139210
H     0.907456 -4.324028  0.615057
H     1.502688 -3.515403 -0.553467
O     0.996597  0.902341  2.733342
H     1.196241  1.674726  2.188553
H     1.436737  0.167476  2.277171

40
TS14     el energy= -2131.15135951
P    -2.562164 -0.190375 -0.252120
O    -3.003064  0.962586  0.764978
O    -1.612300 -1.161252  0.626919
C    -2.038982  1.849755  1.371257
H    -1.239890  1.286426  1.862035
H    -1.622282  2.513226  0.609438
H    -2.594630  2.432017  2.103508
C    -2.034022 -1.542152  1.959930
H    -3.076133 -1.867209  1.948585
H    -1.386714 -2.370283  2.242805
H    -1.890054 -0.703981  2.641537
S    -4.101796 -0.990988 -1.101255
S    -1.167387  0.566527 -1.620240
C     0.382174  0.535055 -0.621000
C     1.019289  1.913521 -0.675734
O     1.073574  2.475099  0.535979
C     1.723362  3.756111  0.588222
C     1.364154 -0.515583 -1.151867
C     2.420283 -0.697208 -0.072717
O     3.714769 -1.421902 -1.025803
C     4.730832 -1.985184 -0.241642
O     1.425984  2.433434 -1.685022
O     3.152687  0.279055  0.250309
H     0.119150  0.300267  0.410326
H     1.667896  4.072009  1.626723
H     2.761207  3.652074  0.268633
H     1.205657  4.462356 -0.061245
H     0.849790 -1.456681 -1.350417
H     1.838462 -0.159433 -2.067791
H     5.003269 -2.912909 -0.763810
H     5.611866 -1.340193 -0.201847
H     4.370542 -2.235448  0.759520
O     2.115020 -1.582161  0.898093
H     1.442737 -2.253945  0.595438
O     0.190469 -3.252924  0.251348
H    -0.605927 -2.751060  0.019772
H     0.297454 -3.933778 -0.423762
O     0.714096  0.316402  2.590449
H     1.165569  1.080641  2.205161
H     1.249002 -0.439695  2.304418

40
27     el energy= -2131.16545439
P     1.161017 -1.285399  0.171551
O     0.814145 -2.548585  1.061338
O     0.928067  0.019287  1.035497
C    -0.538411 -2.720954  1.572273
H    -0.895421 -1.799099  2.040882
H    -1.195327 -3.008895  0.749334
H    -0.468746 -3.524024  2.301560
C     1.527989  0.181405  2.347300
H     2.614230  0.153919  2.255626
H     1.198265  1.164814  2.674677
H     1.167162 -0.604173  3.012219
S     3.067778 -1.552797 -0.398311
S    -0.191316 -1.051667 -1.383937
C    -1.234273  0.266300 -0.597026
C    -2.624364  0.158049 -1.200612
O    -3.376131 -0.697082 -0.499843
C    -4.706927 -0.899847 -1.001500
C    -0.625613  1.666526 -0.718749
C    -0.845649  2.372541  0.625499
O     2.647468  0.631473 -1.216110
C     3.708896  0.938075 -2.108554
O    -3.007184  0.755574 -2.175177
O    -2.004370  2.308720  1.093270
H    -1.339967 -0.018541  0.447465
H    -5.169771 -1.615867 -0.327271
H    -5.253329  0.044009 -0.998628
H    -4.664346 -1.295900 -2.016804
H     0.432871  1.620263 -0.971773
H    -1.145833  2.214654 -1.510063
H     3.680979  0.230532 -2.937907
H     3.559532  1.952109 -2.493560
H     4.681839  0.883811 -1.611456
O     0.141368  2.938343  1.178892
H     1.508126  2.608453  0.747005
O     2.494306  2.356918  0.536300
H     2.943473  3.170045  0.275861
H     2.630375  1.335922 -0.423726
O    -2.429056 -0.101703  2.404534
H    -3.049734 -0.459231  1.755711
H    -2.311824  0.823489  2.112148

40
28     el energy= -2131.17559136
P    -2.359096 -0.701241 -0.233543
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36
29     el energy= -2091.42582338
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36
TS15     el energy= -2091.40737389
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36
30     el energy= -2091.43794397
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36
TS16     el energy= -2091.42047458
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H    -2.090539 -0.231394  2.150969

36
31     el energy= -2091.42935798
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H     1.992989  2.573849  1.155561

36
32     el energy= -2091.45002793
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32
33     el energy= -2051.66267239
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32
TS17     el energy= -2051.63612520
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32
37     el energy= -2051.66959669
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H    -2.519062  0.755437  2.616435
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40
38     el energy= -2131.16691779
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40
TS21     el energy= -2131.13854688
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O    -3.309089 -0.930140  0.446675
O    -1.913925  1.305934  0.187788
C    -4.242552 -0.458326 -0.551763
H    -4.003134  0.561814 -0.851159
H    -4.217220 -1.124516 -1.413995
H    -5.222316 -0.492321 -0.077693
C    -1.975714  2.398558  1.120681
H    -1.103137  2.392046  1.773464
H    -1.984344  3.292067  0.496887
H    -2.888227  2.341829  1.714951
S    -1.527114 -0.298549  2.616596
S    -0.263685 -1.541305 -0.091466
C     1.218670 -0.538651  0.280895
C     1.175461  0.804605 -0.439423
O     0.952566  1.798134  0.404440
C     0.955807  3.114929 -0.175449
C     2.430266 -1.345533 -0.181465
C     3.703612 -0.592412  0.133025
O     4.777435 -1.353546 -0.050376
C     6.037740 -0.710057  0.188799
O     1.340220  0.922242 -1.632563
O     3.739117  0.563941  0.490236
H     1.223662 -0.372936  1.361427
H     0.796760  3.799469  0.654702
H     1.922653  3.300253 -0.646773
H     0.154493  3.189077 -0.912850
H     2.461273 -2.326036  0.298975
H     2.388128 -1.502373 -1.264074
H     6.795827 -1.462758 -0.012487
H     6.155088  0.143952 -0.479649
H     6.095005 -0.372848  1.224603
O    -1.624858 -0.361083 -1.400704
H    -2.012086 -1.204403 -1.730692
O    -1.122753  2.233087 -2.576772
H    -1.516942  1.539595 -2.025053
H    -0.212606  1.919240 -2.663136
O    -2.679380 -2.919197 -1.568483
H    -2.132773 -3.678320 -1.804046
H    -2.997193 -3.095480 -0.673294

40
39     el energy= -2131.23865486
P    -2.639626  0.029387 -0.434246
O    -4.122873 -0.081598 -1.015418
O    -2.199131 -1.467126 -0.107968
C    -5.117359 -0.775024 -0.230539
H    -4.862413 -1.833941 -0.153458
H    -5.184156 -0.330584  0.763891
H    -6.058641 -0.653363 -0.761438
C    -2.070876 -2.378068 -1.216543
H    -1.108933 -2.215135 -1.706746
H    -2.122475 -3.380502 -0.795771
H    -2.888840 -2.237066 -1.927957
S    -1.534356  1.026038 -1.712492
S     0.429411  1.809334  0.422791
C     1.676164  0.620593 -0.170864
C     1.520298 -0.651295  0.632411
O     0.810798 -1.576257 -0.000210
C     0.573708 -2.780548  0.748903
C     3.074910  1.198357  0.018427
C     4.121113  0.207546 -0.437849
O     5.345203  0.731451 -0.396864
C     6.405802 -0.147629 -0.794500
O     1.953367 -0.781499  1.761184
O     3.883292 -0.926757 -0.790114
H     1.475970  0.417896 -1.225255
H     0.127773 -3.481975  0.047972
H     1.518224 -3.172063  1.128443
H    -0.104459 -2.558789  1.574556
H     3.190450  2.130273 -0.539384
H     3.256748  1.419603  1.075002
H     7.321830  0.429616 -0.694699
H     6.430796 -1.024325 -0.145573
H     6.262812 -0.465654 -1.828284
O    -2.720114  0.612778  1.024423
H    -2.624140  1.638542  1.038228
O    -0.800064 -0.679179  2.908252
H    -1.237088 -0.181082  2.203263
H     0.144160 -0.532677  2.765234
O    -2.405622  3.110357  0.873670
H    -2.137881  3.265115 -0.045079
H    -3.187640  3.658417  1.023667

29
41     el energy= -1162.04627974
H     1.420688  2.816409 -0.368964
S     2.133961  1.766444 -0.816558
C     0.787981  0.579867 -0.423199
C     1.398330 -0.807348 -0.340618
O     1.915435 -1.035140  0.869583
C     2.482766 -2.338248  1.054614
C    -0.340375  0.632171 -1.459057
C    -1.612151  0.093306 -0.849856
O    -1.960005 -1.095689 -1.306867
C    -3.098289 -1.695527 -0.672734
O     1.432514 -1.598704 -1.252107
O    -2.250643  0.700329 -0.003891
H     0.417207  0.852773  0.564423
H     2.844910 -2.360216  2.079663
H     1.715071 -3.098363  0.901077
H     3.302913 -2.496191  0.352831
H    -0.526855  1.673306 -1.728652
H    -0.058027  0.066811 -2.347358
H    -3.241781 -2.652390 -1.168165
H    -2.887805 -1.837856  0.389403
H    -3.975912 -1.059666 -0.793722
O    -0.596902 -1.592919  1.315324
H    -0.627882 -0.796499  1.901334
O    -0.620660  3.088348  0.669756
H    -0.505428  2.662302  1.532244
H    -1.346010  2.570746  0.288933
O    -1.065437  0.881180  2.487862
H    -1.878243  0.893047  1.958171
H    -1.340212  0.938129  3.411515

29
TS22     el energy= -1162.01019358
H     1.673019  2.803829 -0.690560
S     2.072990  1.609382 -1.152772
C     0.653093  0.686653 -0.451910
C     1.121927 -0.752547 -0.263399
O     1.945741 -0.775317  0.965099
C     2.794569 -1.909999  1.104454
C    -0.554893  0.736475 -1.395808
C    -1.759008  0.106198 -0.739575
O    -2.093307 -1.060060 -1.265680
C    -3.153630 -1.762780 -0.600713
O     1.424451 -1.463445 -1.211252
O    -2.351928  0.606116  0.203868
H     0.404754  1.144207  0.504388
H     2.722695 -2.256850  2.134095
H     2.511589 -2.681593  0.390218
H     3.813278 -1.568613  0.896506
H    -0.797234  1.782054 -1.599628
H    -0.314201  0.223834 -2.327627
H    -3.300018 -2.678884 -1.167002
H    -2.854932 -1.986778  0.425330
H    -4.061680 -1.159260 -0.596227
O     0.053385 -1.454548  0.757026
H    -0.232780 -0.806243  1.460882
O    -0.892479  2.955329  1.148974
H    -0.664147  2.433189  1.930730
H    -1.570906  2.401242  0.734003
O    -0.884620  0.376564  2.503992
H    -1.799410  0.386902  2.182698
H    -0.920157  0.111746  3.432046

29
42     el energy= -1162.05064254
H    -1.254470 -2.246582  2.258517
S    -1.819807 -1.950284  1.078522
C    -0.508580 -0.785584  0.545930
C    -0.954317 -0.103699 -0.781537
O    -2.125798  0.611999 -0.504166
C    -2.724106  1.185290 -1.668837
C     0.845027 -1.480476  0.381656
C     1.958505 -0.488609  0.129146
O     2.696894 -0.813545 -0.924593
C     3.752442  0.102170 -1.243592
O    -1.156487 -1.123101 -1.671006
O     2.182438  0.483423  0.824311
H    -0.430320  0.019516  1.284727
H    -3.648867  1.655622 -1.338880
H    -2.064843  1.933396 -2.117246
H    -2.950251  0.406011 -2.402329
H     1.089867 -1.994868  1.316099
H     0.809965 -2.220292 -0.418513
H     4.253095 -0.314951 -2.113904
H     3.331593  1.082672 -1.473642
H     4.444312  0.190302 -0.405006
O     0.040461  0.719719 -1.290601
H     0.068835  1.515268 -0.715880
O     0.430513  1.395015  2.901533
H     0.067609  2.043504  2.278221
H     1.170461  1.027792  2.393918
O    -0.557705  2.673039  0.558383
H    -0.598641  3.618018  0.366527
H    -1.467783  2.342192  0.503535

29
TS23     el energy= -1162.03069904
H     1.479430  3.026597 -0.021540
S     1.975257  1.970531 -0.684597
C     0.605987  0.846513 -0.233362
C     1.002610 -0.582470 -0.607043
O     2.412432 -0.823767  0.409927
C     2.805889 -2.166911  0.505026
C    -0.675693  1.226093 -1.000351
C    -1.868663  0.436225 -0.517535
O    -2.444221 -0.274598 -1.473410
C    -3.548613 -1.093188 -1.061282
O     1.664613 -0.801468 -1.656783
O    -2.266251  0.449903  0.635545
H     0.428922  0.914985  0.842631
H     3.657210 -2.383484 -0.144828
H     3.125442 -2.289271  1.548948
H     1.971839 -2.845230  0.307657
H    -0.895109  2.281336 -0.815218
H    -0.532494  1.083108 -2.072828
H    -3.900500 -1.588364 -1.962611
H    -3.208499 -1.825394 -0.326568
H    -4.334285 -0.474784 -0.626114
O     0.111453 -1.517651 -0.220102
H    -0.194267 -1.346922  0.708638
O    -0.643848  1.792389  2.647592
H    -0.498102  0.883785  2.947639
H    -1.342291  1.662345  1.988741
O    -0.712544 -1.057653  2.286445
H    -1.666473 -0.946731  2.157909
H    -0.597113 -1.815277  2.874662

29
43     el energy= -1162.04761940
H     1.841162  0.011516 -2.374546
S     1.661442 -0.965465 -1.467204
C     0.195571 -0.280023 -0.649084
C     0.186060 -0.884633  0.788668
O     2.954577  0.414344 -0.051007
C     3.590896 -0.419391  0.919513
C    -1.105120 -0.663606 -1.372672
C    -2.235730 -0.055413 -0.566243
O    -2.946161 -0.976794  0.070392
C    -3.944230 -0.471406  0.968872
O     0.632939 -2.032688  0.900576
O    -2.446628  1.136571 -0.479465
H     0.291363  0.807136 -0.662594
H     4.335987 -1.021712  0.400497
H     4.087240  0.216353  1.658101
H     2.867252 -1.072306  1.416166
H    -1.127936 -0.236087 -2.377787
H    -1.217943 -1.747383 -1.425148
H    -4.420432 -1.346885  1.403119
H    -3.463761  0.132237  1.740408
H    -4.670113  0.134067  0.425123
O    -0.318936 -0.131927  1.665693
H     0.555108  1.223111  1.559878
O    -0.225794  2.976434 -0.929742
H     0.240203  2.874543 -0.085017
H    -1.069665  2.520211 -0.791812
O     1.241870  1.895741  1.268598
H     1.593598  2.320590  2.060387
H     2.315238  1.025448  0.433810

25
44     el energy= -1122.28882539
H     3.221865 -2.681380 -0.091888
S     3.294744 -1.413239  0.345156
C     1.733801 -0.846314 -0.415269
C     1.651803  0.699402 -0.326868
O     2.211665  1.249180  0.645161
C     0.508332 -1.457515  0.299319
C    -0.736790 -0.797215 -0.233780
O    -1.106957  0.232242  0.529501
C    -1.949333  1.247139 -0.047468
O     0.953383  1.227869 -1.229738
O    -1.312554 -1.137458 -1.250552
H     1.717823 -1.133838 -1.467478
H     0.453609 -2.531298  0.110998
H     0.587646 -1.270908  1.371722
H    -1.490169  2.195731  0.230455
H    -1.966741  1.142941 -1.132640
H    -2.951750  1.149194  0.372272
O    -4.026415 -0.708789 -1.066762
H    -3.088098 -0.907734 -1.312966
O    -3.686307 -0.724062  1.831931
H    -2.726118 -0.638593  1.862519
H    -3.879836 -0.876387  0.893812
O     0.527084  3.508864  0.251664
H     1.145861  3.008705  0.807771
H     0.533951  2.899641 -0.512321

25
TS24     el energy= -1122.26475912
H    -3.179602 -2.419472 -0.112819
S    -3.098386 -1.171134 -0.602697
C    -1.632648 -0.663263  0.365310
C    -1.467147  0.873322  0.256918
O    -1.795122  1.400825 -0.830428
C    -0.363080 -1.363420 -0.152437
C     0.848742 -0.766310  0.530190
O     1.311812  0.293321 -0.141625
C     2.222638  1.140183  0.563006
O    -0.951699  1.416881  1.264387
O     1.057712 -0.909868  1.769741
H    -1.785860 -0.922241  1.413930
H    -0.398039 -2.430973  0.068352
H    -0.267467 -1.216217 -1.230245
H     2.376622  2.000127 -0.083667
H     1.770883  1.455511  1.504138
H     3.162104  0.612182  0.744892
O     2.082962 -2.099864  0.257483
H     2.731061 -2.006297  0.980913
O     3.423984 -0.533284 -1.865843
H     2.701752  0.082815 -2.033013
H     3.029420 -1.128475 -1.211153
O     0.157123  3.379564 -0.368250
H    -0.491289  2.910235 -0.919204
H    -0.020616  2.897255  0.459391

25
45     el energy= -1122.29110645
H    -2.777059 -2.614219  0.341103
S    -2.832268 -1.428242 -0.288383
C    -1.394782 -0.682792  0.564293
C    -1.332070  0.822176  0.216541
O    -1.839672  1.197033 -0.861729
C    -0.090309 -1.394991  0.188401
C     1.140454 -0.609665  0.632578
O     1.412041  0.338292 -0.363580
C     2.213600  1.449369  0.021712
O    -0.732839  1.526176  1.073923
O     1.025344 -0.050520  1.887144
H    -1.545741 -0.760531  1.641837
H    -0.053379 -2.375497  0.671336
H    -0.018165 -1.541239 -0.891970
H     2.304962  2.072466 -0.865961
H     1.721324  2.011117  0.815492
H     3.211203  1.132709  0.349086
O     2.207370 -1.520702  0.777535
H     2.992426 -1.028875  1.063336
O     2.226261 -1.778566 -2.147954
H     2.006757 -0.869975 -1.895992
H     2.438238 -2.161862 -1.286551
O    -0.196712  3.482247 -0.846605
H    -0.836359  2.871064 -1.248293
H    -0.163623  3.060459  0.029673

25
TS25     el energy= -1122.28567305
H    -1.958530 -2.570078  1.153604
S    -2.569476 -1.830682  0.215221
C    -1.352741 -0.457299  0.256691
C    -1.994630  0.697744 -0.517291
O    -1.817249  1.913663 -0.046428
C    -0.014738 -0.859206 -0.380804
C     0.998752  0.264323 -0.170801
O     2.301040 -0.346470 -1.216902
C     3.505718  0.313000 -0.930136
O    -2.635822  0.493307 -1.528946
O     0.930034  1.276357 -0.999331
H    -1.190550 -0.167261  1.297665
H     0.360926 -1.759937  0.110963
H    -0.158725 -1.054096 -1.446125
H     4.297383 -0.448121 -0.946581
H     3.743292  1.077537 -1.676684
H     3.475488  0.755985  0.072105
O     1.424429  0.414256  1.035256
H     0.527178  1.514906  1.670065
O     2.700432 -2.054952  1.122272
H     2.282589 -1.195586  1.326897
H     2.708115 -2.024281  0.157214
O    -0.242557  2.107945  1.953030
H    -1.208786  1.966728  0.771565
H     0.096599  3.010909  1.968203

25
46     el energy= -1122.29971982
H     1.239571 -1.864660  0.736522
S     0.052209 -2.332692  0.290894
C    -0.689030 -0.650005  0.166123
C    -2.028775 -0.794656 -0.518069
O    -3.107101 -0.972967  0.013299
C     0.232339  0.323061 -0.558329
C    -0.303918  1.759265 -0.464282
O     3.053699 -0.751895  0.921549
C     3.623828 -1.211491 -0.288918
O    -1.983444 -0.802055 -1.839373
O    -1.552455  1.886133 -0.394026
H    -0.927537 -0.290524  1.169861
H     1.228545  0.266703 -0.124292
H     0.328709  0.044980 -1.615607
H     3.682057 -2.301722 -0.244063
H     3.012534 -0.938771 -1.160740
H     4.636729 -0.818583 -0.439857
O     0.541933  2.688428 -0.481393
H     2.068285  2.219284 -0.055465
O     2.973291  1.899499  0.222572
H     3.502996  1.926662 -0.582265
H     3.014006  0.226096  0.842517
O    -2.694765  1.109743  2.041623
H    -3.137643  0.323914  1.696189
H    -2.339527  1.517564  1.229744

25
47     el energy= -1122.31335383
H     0.004306 -2.584501  0.830272
S    -1.181141 -2.464680  0.199749
C    -1.034897 -0.642203  0.128477
C    -2.369249 -0.078968 -0.344845
O    -2.582799  1.213076 -0.143847
C     0.100954 -0.163074 -0.801995
C     0.663021  1.179742 -0.312432
O     3.375193 -1.105600 -0.778533
C     3.733003  0.211772 -0.612369
O    -3.190754 -0.753696 -0.927769
O     0.637691  2.161470 -1.072568
H    -0.823667 -0.284496  1.139520
H     0.908514 -0.899145 -0.756387
H    -0.242612 -0.089270 -1.836506
H     3.597269  0.572237  0.412940
H     4.743430  0.400869 -0.997206
H     3.045436  0.792717 -1.258780
O     1.080793  1.182564  0.894546
H    -0.221899  2.333473  1.461961
O     1.707289 -1.394776  1.625419
H     1.465496 -0.453308  1.477864
H     2.330990 -1.568446  0.905498
O    -1.013549  2.843992  1.187089
H    -1.912644  1.709529  0.412926
H    -0.664266  3.285371  0.396193

