25
1S5_4-6 local_minima zpe= -849.34976 
O 1.542427 1.235555 -1.317440
O  1.036986 -0.257881 2.018471
O  -0.454177 2.590190 0.636268
O  -1.159408 1.151434 -1.532154
O  0.868976 -0.877801 -0.788400
O  -0.902339 -1.576418 -2.791960
C  1.592737 0.214772 -0.300440
C  1.016423 0.753455 1.020025
C  -0.457069 1.190871 0.851137
C  -1.172925 0.409865 -0.300180
C  -0.519388 -0.975035 -0.417567
C  -1.135138 -1.949626 -1.418449
H  2.148336 1.954660 -1.096549
H  1.934472 -0.395777 2.340356
H  -1.347941 2.941613 0.714589
H  -0.264567 1.541869 -1.599247
H  0.045371 -1.678069 -2.949213
H  2.626276 -0.123571 -0.184682
H  1.583740 1.636261 1.332305
H  -0.953657 0.931882 1.791453
H  -2.227885 0.278708 -0.044878
H  -0.591295 -1.443595 0.572572
H  -0.724987 -2.947814 -1.249372
H  -2.217064 -2.004911 -1.282097
Na  -1.847905 0.339360 -3.504546
25
1S5_4-6 transition_state zpe=-849.302609
O -0.513108 2.042205 -1.435978
O 2.797726 -1.160124 -0.777057
O 2.010788 1.303611 1.585341
O -0.527593 1.024431 0.876732
O -0.086084 -1.016994 -1.096833
O -2.693595 -0.943960 0.053867
C 0.875110 -0.271110 -1.411359
C 2.019150 0.015875 -0.477332
C 1.645695 0.069614 1.030042
C 0.116972 -0.139094 1.208202
C -0.291533 -1.362994 0.358507
C -1.702405 -1.907593 0.450862
H -0.171210 2.915860 -1.655859
H 3.579386 -0.928823 -1.293903
H 1.190955 1.827854 1.611335
H -0.277358 1.814194 -0.481375
H -3.512711 -1.421392 -0.118832
H 0.917446 -0.007913 -2.465765
H 2.532980 0.932737 -0.765086
H 2.223469 -0.722551 1.517318
H -0.067403 -0.441785 2.254088
H 0.393040 -2.196078 0.545981
H -1.782277 -2.792390 -0.187030
H -1.861229 -2.213215 1.490782
Na -2.458917 1.346542 -0.095796
25
1S5_4-6 local_minima zpe= -849.349216  
O 0.855920 1.357036 -1.802179
O 1.990971 0.464464 1.483965
O -0.776037 2.653718 0.829910
O -1.637174 0.769105 -1.004666
O 0.834893 -0.758108 -0.816036
O -1.534493 -2.141486 -1.711486
C 1.441469 0.518895 -0.793196
C 1.259370 1.242663 0.542801
C -0.245263 1.356893 0.958790
C -1.111775 0.282515 0.254900
C -0.257806 -0.983982 0.091652
C -0.973902 -2.242415 -0.381524
H 1.307852 1.220594 -2.642206
H 2.252606 1.016276 2.228656
H -1.107480 2.783207 -0.066149
H -0.864150 1.034188 -1.549968
H -0.837758 -2.353247 -2.342392
H 2.497813 0.361838 -1.008684
H 1.666355 2.251954 0.445324
H -0.266163 1.127626 2.027502
H -1.988053 0.071735 0.871955
H 0.148978 -1.220415 1.084528
H -0.279361 -3.084034 -0.351283
H -1.803246 -2.469206 0.292241
Na -3.093565 -0.549817 -2.102455
25
1S5_4-6 transition_state zpe= -849.294012
O -0.917351 0.849556 1.858116
O -2.589453 -1.397692 -0.607214
O -1.502612 2.055561 -0.525872
O 0.851088 1.306986 -0.210841
O -0.185047 -1.249432 0.865764
O 2.730274 -0.967357 0.224845
C -1.310060 -0.604090 1.155197
C -2.180901 -0.170776 -0.021748
C -1.361442 0.717328 -0.986680
C 0.192980 0.370391 -0.980494
C 0.349639 -1.086705 -0.502502
C 1.732099 -1.708564 -0.519239
H -0.056207 0.705245 2.285074
H -3.452890 -1.291461 -1.020549
H -0.603162 2.435962 -0.608887
H -0.733079 1.490833 1.105904
H 3.352319 -1.602075 0.594578
H -1.822309 -1.062555 1.996443
H -3.028711 0.406652 0.356661
H -1.783431 0.604289 -1.989530
H 0.529329 0.371460 -2.033337
H -0.264576 -1.730890 -1.140506
H 1.660235 -2.717902 -0.107770
H 2.047073 -1.786478 -1.565015
Na 2.956940 1.299130 0.038304
25
4C1_2-3 local_minima zpe= -849.365083  
O 1.513608 -2.248687 0.295587
O  -1.276682 -2.443573 0.390349
O  -2.665168 -0.055910 0.943050
O  -0.728170 1.534398 1.714888
O  1.418085 0.044910 0.127916
O  1.726369 2.644424 1.374233
C  0.759945 -1.175184 -0.163906
C  -0.557183 -1.210251 0.607712
C  -1.451065 -0.059374 0.164140
C  -0.713755 1.276649 0.318573
C  0.690193 1.195700 -0.318729
C  1.557465 2.419077 -0.026766
H  2.329345 -2.329500 -0.213465
H  -0.637124 -3.167749 0.443113
H  -2.508496 0.553310 1.684881
H  0.031192 2.100618 1.945229
H  2.410235 2.053456 1.709717
H  0.586039 -1.244233 -1.251156
H  -0.313815 -1.108946 1.669419
H  -1.750766 -0.207754 -0.877936
H  -1.274953 2.057912 -0.212747
H  0.550803 1.139171 -1.410368
H  2.524158 2.303007 -0.523607
H  1.072284 3.311663 -0.426876
Na  -3.462978 -2.168662 0.950396
25
4C1_2-3 transition_state zpe= -849.291940
O 0.027249 2.774593 0.498201
O 1.952734 1.120322 0.245530
O 1.662797 -1.741702 -0.171143
O -0.835383 -2.179899 0.507980
O -1.301538 1.037389 -1.190337
O -2.060694 -0.021111 1.575198
C -0.107333 1.406245 -0.843148
C 0.754089 0.512538 -0.003966
C 0.732112 -0.833730 -0.762554
C -0.713776 -1.405264 -0.677094
C -1.830371 -0.302645 -0.807880
C -2.795664 -0.175777 0.358786
H 0.028614 3.676312 0.148368
H 0.991763 2.474391 0.634626
H 1.139726 -2.344773 0.386914
H -1.081885 -1.604046 1.252571
H -2.652518 0.220286 2.296325
H 0.361452 2.065393 -1.568483
H 0.180749 0.334822 0.925372
H 1.035574 -0.705420 -1.806538
H -0.858275 -2.117651 -1.490714
H -2.434696 -0.525383 -1.686835
H -3.447044 0.683777 0.178062
H -3.409265 -1.083183 0.386034
Na 3.486377 -0.381769 0.457819
25
5S1_2-3 local_minima zpe= -849.34312  
O 3.016031 -0.279082 -0.579531
O  1.579569 2.047823 -1.380158
O  -1.380786 1.589667 -1.056620
O  -2.061240 0.432816 1.387370
O  1.126076 -1.163319 0.352087
O  -1.359819 -1.104320 -1.455391
C  1.821571 0.038668 0.073768
C  0.929791 0.882844 -0.835155
C  -0.323106 1.347748 -0.102380
C  -0.701736 0.362475 1.027986
C  -0.270180 -1.096851 0.742151
C  -1.154662 -1.856544 -0.234350
H  2.911128 -1.141832 -1.003527
H  2.490115 1.807050 -1.607583
H  -1.608098 0.708952 -1.427794
H  -2.563586 0.848714 0.675898
H  -1.803901 -1.667693 -2.098449
H  2.104542 0.573121 0.989241
H  0.634312 0.221655 -1.656399
H  -0.134671 2.319465 0.363251
H  -0.125053 0.678472 1.903683
H  -0.343045 -1.642468 1.687623
H  -0.675504 -2.810334 -0.467296
H  -2.117573 -2.040639 0.248870
Na  -0.200177 3.223609 -2.247295
25
5S1_2-3 transition_state zpe= -849.289766
O -0.024570 3.065710 -0.320339
O -1.914999 1.115784 -0.094259
O -1.689542 -1.735021 -0.034107
O 0.787149 -2.181831 -0.723129
O 1.332193 0.773818 1.332287
O 2.027843 0.504883 -1.442729
C 0.189205 1.236609 0.987736
C -0.717056 0.509662 0.050666
C -0.732449 -0.939031 0.655474
C 0.688812 -1.554884 0.553962
C 1.836775 -0.497726 0.752963
C 2.743520 -0.180192 -0.428752
H 0.453961 3.037845 -1.157399
H -0.930521 2.716927 -0.492482
H -1.209970 -2.173868 -0.756907
H 1.189437 -3.051953 -0.635955
H 2.585499 0.587200 -2.223539
H -0.174691 2.025217 1.637544
H -0.149161 0.399008 -0.893391
H -1.056307 -0.908814 1.699321
H 0.799422 -2.309539 1.336153
H 2.487679 -0.842416 1.556705
H 3.569348 0.434623 -0.052146
H 3.156200 -1.128764 -0.788788
Na -3.538030 -0.234440 -0.400292
25
5S1_2-3 local_minima zpe= -849.347268  
O 2.137867 -0.553351 1.957938
O  1.470264 2.058716 1.322706
O  -0.349334 2.162891 -1.010821
O  -2.278574 0.206687 -1.152617
O  0.471138 -1.421303 0.639246
O  0.610043 -0.172971 -2.190365
C  0.843805 -0.342472 1.483836
C  0.905668 0.919451 0.638944
C  -0.478845 1.315848 0.141257
C  -1.380819 0.059801 -0.074141
C  -0.581698 -1.235194 -0.332703
C  -0.063081 -1.375279 -1.759859
H  2.162135 -1.331660 2.527741
H  2.221457 1.746667 1.847807
H  -0.180396 1.566907 -1.767044
H  -2.996428 0.803797 -0.916605
H  1.021207 -0.339868 -3.045049
H  0.138238 -0.257243 2.323863
H  1.533987 0.667658 -0.219655
H  -0.956030 1.940789 0.903122
H  -1.926127 -0.090418 0.864860
H  -1.270516 -2.072197 -0.187193
H  0.627716 -2.221779 -1.787987
H  -0.914791 -1.573408 -2.415044
Na  1.043114 3.767931 -0.152241
25
5S1_2-3 transition_state zpe= -849.287628
O 0.145706 2.854037 0.334869
O 1.978955 1.073003 0.073317
O 1.513886 -1.791312 -0.019013
O -0.997248 -2.318340 0.308112
O -1.351250 1.031970 -1.192494
O -1.705809 0.275347 1.729156
C -0.126558 1.368355 -0.940762
C 0.744053 0.506402 -0.080781
C 0.668141 -0.891170 -0.736437
C -0.816909 -1.391236 -0.758870
C -1.886734 -0.240710 -0.645938
C -2.603084 -0.038024 0.681955
H 0.181617 3.731750 -0.068507
H 1.092665 2.511268 0.439159
H 0.930675 -2.332006 0.541467
H -1.400505 -3.128763 -0.018977
H -2.200468 0.567536 2.501626
H 0.314714 1.989273 -1.714440
H 0.204553 0.400221 0.875582
H 1.055722 -0.851612 -1.758852
H -0.986355 -1.898211 -1.710944
H -2.676886 -0.448904 -1.368350
H -3.334729 0.764209 0.529849
H -3.149367 -0.966215 0.887617
Na 3.401907 -0.474353 0.534382
25
OS2_0-3-4-6 local_minima zpe= -849.360924  
O 2.914307 -0.046167 0.575565
O -0.335274 0.318563 2.189378
O 1.205376 1.913808 -0.664974
O -0.859778 1.070997 -1.933114
O 1.035459 -0.912965 -0.404189
O -0.178045 -1.528163 -2.788990
C 1.602810 -0.405408 0.834651
C 0.739927 0.769031 1.376356
C 0.109847 1.512755 0.195907
C -0.870760 0.585372 -0.581066
C -0.403992 -0.887276 -0.450475
C -0.836718 -1.852707 -1.547370
H 2.929079 0.847366 0.207957
H -0.049516 0.231304 3.104769
H 1.045652 2.812957 -0.970402
H -1.661827 0.794616 -2.389215
H -0.252899 -2.276242 -3.390446
H 1.624200 -1.226822 1.555208
H 1.396526 1.447848 1.927556
H -0.420545 2.397793 0.546959
H -1.870427 0.687420 -0.152198
H -0.812475 -1.276028 0.487302
H -0.561181 -2.863684 -1.238453
H -1.924873 -1.808916 -1.671168
Na 1.345125 0.194547 -2.449547
25
OS2_0-3-4-6 transition_state zpe= -849.305008
O 1.093346 2.528700 -0.469760
O -3.117323 -0.359539 0.090217
O 0.057777 0.311874 -1.490036
O 0.787914 -2.119268 -0.192906
O -0.732903 0.859355 1.304945
O 2.153696 0.327980 0.766580
C -1.472310 1.233438 0.362951
C -2.067963 0.274196 -0.641365
C -0.888373 -0.592958 -1.058305
C -0.411192 -1.405575 0.169909
C -0.107798 -0.513252 1.403689
C 1.351258 -0.234110 1.785749
H 1.358580 3.301892 -0.976771
H -3.979060 -0.153448 -0.290005
H 0.636602 1.885122 -1.062441
H 0.640202 -3.066735 -0.120277
H 1.899494 1.258290 0.594634
H -1.789158 2.273005 0.454220
H -2.430831 0.827199 -1.507572
H -1.194389 -1.322477 -1.825251
H -1.186443 -2.122304 0.448977
H -0.604576 -0.907059 2.292668
H 1.346061 0.405531 2.674038
H 1.798051 -1.189095 2.065198
Na 2.103972 -0.559378 -1.359592