25
1C4_1-2 local_minima zpe= -849.35851
O 2.343877 -0.700319 1.727079
O  0.667869 1.446805 2.149257
O  0.584875 1.539808 -1.537233
O  -1.833543 0.971330 1.178085
O  0.267795 -1.130214 0.919527
O  0.329736 -1.141440 -2.063336
C  1.429517 -0.348049 0.696060
C  1.117013 1.144079 0.810547
C  0.049031 1.527740 -0.238856
C  -1.186275 0.611605 -0.068622
C  -0.857394 -0.892471 0.047420
C  -0.744389 -1.659983 -1.265816
H  2.726220 -1.562335 1.524714
H  -0.307731 1.394750 2.141925
H  0.584321 0.641177 -1.911192
H  -2.478000 1.670194 1.019019
H  0.384304 -1.617304 -2.899600
H  1.871348 -0.572624 -0.277967
H  2.021683 1.725052 0.624438
H  -0.267455 2.552869 -0.026441
H  -1.871357 0.766387 -0.906213
H  -1.697966 -1.343144 0.579795
H  -0.560016 -2.712027 -1.029742
H  -1.697429 -1.581548 -1.801761
Na  1.813968 0.299660 3.688911
25
1C4_1-2 transition_state zpe=-849.300371
O -1.764915 -1.625630 0.057517
O -1.933780 1.068683 0.056084
O 1.265121 0.912951 1.871502
O 0.158360 1.741831 -1.550161
O 0.234720 -1.235385 -0.525455
O 2.847160 -0.929975 0.622022
C -0.761083 -0.983812 0.685595
C -0.927903 0.520888 0.924345
C 0.418529 1.277474 0.813180
C 1.044012 1.114054 -0.591998
C 1.252450 -0.339057 -1.071860
C 2.620458 -0.939738 -0.785769
H -0.789571 -1.629259 -0.883147
H -1.479290 1.487657 -0.696980
H 1.900658 0.229353 1.593234
H 0.442827 2.647083 -1.718966
H 3.692439 -1.338128 0.838180
H -0.298043 -1.502673 1.527311
H -1.283640 0.647396 1.950650
H 0.195122 2.343020 0.929890
H 2.015606 1.614421 -0.599746
H 1.104789 -0.344395 -2.152991
H 2.638203 -1.963193 -1.171322
H 3.379435 -0.349588 -1.313738
Na -3.622786 -0.472759 -0.217765
25
1S3_1-2 local_minima zpe= -849.346013 
O 2.608484 -0.071167 -1.543347
O  2.410418 2.013954 0.148079
O  -0.793407 2.828234 0.287688
O  -1.975557 0.490928 1.331552
O  1.152849 -0.774526 0.070401
O  -0.958545 -1.819163 -1.548813
C  1.311697 0.129967 -0.995435
C  1.181264 1.570381 -0.484692
C  -0.018164 1.657625 0.490023
C  -0.972802 0.462873 0.336643
C  -0.223957 -0.873636 0.522023
C  -0.925627 -2.049717 -0.137541
H  2.622916 -0.954143 -1.934610
H  2.346327 1.851070 1.096594
H  -0.453393 3.561317 0.810469
H  -2.535585 1.261801 1.179896
H  -1.495833 -2.494944 -1.973502
H  0.563776 -0.059789 -1.770575
H  1.012196 2.251155 -1.321057
H  0.363685 1.624906 1.521682
H  -1.426588 0.507606 -0.660910
H  -0.162406 -1.068177 1.594930
H  -0.374283 -2.967687 0.092962
H  -1.935554 -2.125434 0.280628
Na  4.248090 1.356565 -0.993089
25
1S3_1-2 transition_state zpe=-849.302415
O -1.672613 -1.361774 -0.811920
O -2.172654 0.584771 1.010785
O -0.326000 2.506597 0.507613
O 1.942668 1.890451 -1.098561
O 0.436123 -1.339381 -0.715463
O 2.253451 -1.295405 1.427112
C -0.791462 -1.177956 0.202276
C -0.790334 0.227623 0.822864
C -0.099822 1.239851 -0.084974
C 1.393352 0.931770 -0.197118
C 1.656968 -0.504878 -0.717545
C 2.708297 -1.253869 0.078908
H -0.460106 -1.368720 -1.439934
H -2.177898 1.481371 1.374906
H 0.095716 3.184505 -0.034905
H 2.803984 2.188489 -0.789451
H 2.862318 -1.811308 1.965327
H -0.727525 -1.982889 0.937938
H -0.289820 0.207948 1.795465
H -0.547679 1.206115 -1.088131
H 1.834441 1.044840 0.796621
H 1.941803 -0.448446 -1.768222
H 2.832954 -2.259314 -0.335291
H 3.662894 -0.718039 -0.010401
Na -3.634624 -0.489262 -0.416992
25
3S1_1-2-4 local_minima zpe= -849.360921
O 0.758386 1.859686 -1.563173
O  -2.252058 0.841786 -1.247905
C  2.557523 -0.197180 0.905144
O  2.041491 0.247235 2.159226
O  0.494806 -1.046633 0.112055
O  -0.495196 1.327694 1.858584
C  -0.715787 -0.938603 -0.574445
C  -1.479143 0.339890 -0.136540
C  -0.542274 1.429074 0.457766
C  0.857693 1.397616 -0.180566
C  1.477164 -0.023533 -0.151129
H  1.499102 2.089690 0.366779
H  1.931859 -0.207839 -1.129276
H  1.264571 2.673099 -1.650980
H  0.295431 0.839023 2.148238
H  -3.075056 1.218325 -0.920165
H  2.838326 -1.253265 0.945920
H  3.435582 0.393558 0.617621
H  -2.151143 0.051584 0.672799
H  -0.992188 2.398155 0.219394
H  2.605643 -0.036870 2.885347
H  -1.278605 -1.832664 -0.305594
O  -0.513316 -0.924618 -1.995747
H  -0.218652 -1.802053 -2.266638
Na  -0.860499 1.069259 -3.018229
25
3S1_1-2-4 transition_state zpe=-849.297206
O 0.768010 -0.499346 1.788313
O 2.014675 1.329501 -0.615502
C -2.695488 -0.844251 0.158735
O -2.785771 0.194402 -0.817649
O -0.492814 -1.402492 -0.664595
O -1.296095 2.122732 0.316018
C 0.589537 -0.409197 -1.396307
C 0.614638 1.029674 -0.809185
C -0.173103 1.304957 0.512523
C -0.502778 0.036344 1.316499
C -1.233778 -1.068579 0.535083
H -1.113831 0.337196 2.170894
H -1.211717 -1.973136 1.150332
H 0.652843 -0.838379 2.682514
H -1.967752 1.641155 -0.199848
H 2.172037 2.260213 -0.806091
H -3.079295 -1.780382 -0.254518
H -3.269743 -0.593150 1.058629
H 0.203827 1.704484 -1.562141
H 0.505162 1.886488 1.140824
H -3.653312 0.185590 -1.236587
H 0.218674 -0.442652 -2.422750
O 1.602321 -1.231201 -1.102496
H 0.570854 -1.880330 -0.599166
Na 2.899590 -0.446321 0.521919
25
4C1_1-2 local_minima zpe= -849.360465 
O 2.408573 0.976071 0.088285
O  0.213899 2.624674 -0.388923
O  -2.311937 1.584823 0.399149
H  -1.440793 -0.690465 1.410113
O  -0.290546 -1.480495 -0.152018
H  1.113452 0.477926 -1.449075
C  0.983224 -0.989654 0.086523
C  1.131751 0.468190 -0.355365
C  0.002046 1.338788 0.167582
C  -1.350884 0.740765 -0.202819
C  -1.426445 -0.706527 0.314845
H  2.501690 1.859252 -0.295668
H  0.049253 1.391628 1.265274
H  -0.548083 3.180364 -0.179338
H  -1.457708 0.738633 -1.297864
H  -3.184232 1.173820 0.299836
C  -2.640528 -1.472009 -0.207329
H  -2.661197 -2.471175 0.239078
H  -2.557023 -1.574520 -1.295396
O  -3.797210 -0.717291 0.154388
H  -4.593178 -1.170997 -0.140524
Na  3.059487 0.265677 2.112138
H  1.656632 -1.638817 -0.477286
O  1.340333 -1.072463 1.493281
H  1.087343 -1.953451 1.799775
25
4C1_1-2 transition_state zpe=-849.302184
O -2.483659 0.857061 0.553525
O -0.368574 2.573798 0.101893
O 2.064172 1.604048 -0.720005
H 1.501984 -0.754201 -1.425460
O 0.297411 -1.544422 0.056079
H -0.851695 0.758726 1.821004
C -1.065456 -1.055725 0.663926
C -1.116891 0.473706 0.797751
C -0.181205 1.197323 -0.159496
C 1.262125 0.758000 0.077577
C 1.451941 -0.711332 -0.335625
H -2.525026 1.817365 0.667352
H -0.454692 0.967051 -1.200103
H 0.332962 3.069364 -0.342301
H 1.509424 0.884550 1.141701
H 2.992340 1.364571 -0.582116
C 2.686817 -1.357247 0.287732
H 2.831842 -2.359997 -0.126162
H 2.543425 -1.440668 1.372213
O 3.777651 -0.495181 -0.025668
H 4.608154 -0.883871 0.267593
Na -3.728002 -0.631256 -0.686814
H -1.121778 -1.574890 1.624658
O -1.793275 -1.600457 -0.337123
H -0.532714 -1.891311 -0.684215
25
4C1_1-2 local_minima zpe= -849.358731 
O 1.435684 -0.921120 2.052345
O  1.644650 1.763989 2.159291
O  -0.701379 2.672757 0.947087
O  -2.335361 0.688072 -0.301922
O  1.007914 -0.907275 -0.260243
O  -0.740039 -0.834194 -2.692625
C  1.627078 -0.236730 0.778804
C  1.121995 1.201034 0.936423
C  -0.396452 1.290068 0.908624
C  -0.918889 0.589007 -0.339680
C  -0.446973 -0.873155 -0.317204
C  -0.875815 -1.662834 -1.543653
H  1.596454 -1.860525 1.891891
H  1.392347 2.697845 2.163284
H  -1.650624 2.781056 0.805604
H  -2.677768 0.652493 -1.202245
H  -0.815135 -1.368368 -3.489251
H  2.693667 -0.248001 0.543943
H  1.518389 1.773605 0.092837
H  -0.819978 0.786290 1.790412
H  -0.518208 1.077253 -1.232293
H  -0.849237 -1.372242 0.571836
H  -0.253555 -2.561054 -1.614257
H  -1.918305 -1.973708 -1.406079
Na  1.849543 0.345737 3.877070
25
4C1_1-2 transition_state zpe=-849.302417
O -1.672531 -1.361987 -0.811697
O -2.172853 0.584805 1.010702
O -0.326336 2.506664 0.507255
O 1.942827 1.890455 -1.098301
O 0.436164 -1.339452 -0.715183
O 2.253905 -1.295445 1.426893
C -0.791446 -1.177934 0.202521
C -0.790483 0.227725 0.822924
C -0.099984 1.239824 -0.085059
C 1.393229 0.931794 -0.197005
C 1.656923 -0.504792 -0.717572
C 2.708532 -1.253655 0.078628
H -0.459977 -1.369100 -1.439723
H -2.178168 1.481497 1.374599
H 0.095274 3.184505 -0.035426
H 2.803513 2.189402 -0.788318
H 2.863227 -1.810855 1.965062
H -0.727477 -1.982767 0.938288
H -0.290065 0.208239 1.795578
H -0.547769 1.205825 -1.088236
H 1.834172 1.044717 0.796812
H 1.941496 -0.448307 -1.768316
H 2.833335 -2.259028 -0.335709
H 3.662994 -0.717605 -0.010779
Na -3.634599 -0.489510 -0.417073
25
5S1_1-2 local_minima zpe= -849.353173 
O 2.498910 0.722891 0.793563
O  1.699648 1.893356 -1.568243
O  -1.462985 1.502441 -1.130034
O  0.123166 1.005082 2.103999
O  1.111098 -1.138819 0.362428
O  -1.383707 -1.281107 -1.270050
C  1.794381 -0.065721 -0.191082
C  0.879379 0.817316 -1.044825
C  -0.349448 1.353990 -0.278172
C  -0.642167 0.499143 0.985958
C  -0.243408 -0.973338 0.855545
C  -1.196943 -1.835394 0.040391
H  1.876692 0.892789 1.529301
H  1.232417 2.305846 -2.304538
H  -1.727814 0.613138 -1.419614
H  -0.333579 1.752282 2.505866
H  -1.823631 -1.926307 -1.833856
H  2.580582 -0.498642 -0.812796
H  0.528960 0.201400 -1.874921
H  -0.117805 2.361777 0.075862
H  -1.710009 0.564669 1.209105
H  -0.235064 -1.392488 1.865238
H  -0.767412 -2.838191 -0.029630
H  -2.155020 -1.897394 0.569823
Na  3.543756 2.371282 -0.329317
25
5S1_1-2 transition_state zpe=-849.295753
O 1.710326 -1.268347 -0.593884
O 1.873422 1.432221 -0.516134
O -1.053076 2.200005 0.734653
O 0.045140 -0.931226 2.072566
O -0.407244 -1.507819 -0.664850
O -2.407554 0.621488 -1.175134
C 0.720865 -0.526934 -1.134061
C 0.526346 0.898379 -0.583245
C -0.202081 1.071919 0.779858
C -0.922389 -0.188254 1.320165
C -1.491027 -1.115358 0.239435
C -2.694108 -0.635631 -0.554287
H 0.584424 -1.935043 -0.236555
H 1.823130 2.394773 -0.548336
H -1.741440 2.024156 0.074699
H -0.372386 -1.331690 2.842180
H -3.095148 0.828700 -1.817635
H 0.651054 -0.553071 -2.225565
H -0.034154 1.464004 -1.327474
H 0.553408 1.305439 1.530939
H -1.734431 0.162917 1.963418
H -1.782035 -2.057502 0.710356
H -2.935231 -1.390315 -1.307948
H -3.542532 -0.543583 0.134406
Na 3.446508 -0.160371 0.085690
25
5S1_1-2 local_minima zpe= -849.345599 
O 1.088072 -0.081307 2.491285
O 1.932827 1.877990 0.784602
O -0.547522 1.784833 -1.190382
O -1.762341 0.097296 1.743636
O 0.638708 -1.533506 0.693205
O 0.006049 -0.806404 -2.135990
C 1.380318 -0.443948 1.088182
C 1.147446 0.793745 0.228613
C -0.336334 1.190234 0.072737
C -1.298451 0.014845 0.399713
C -0.700317 -1.369956 0.117312
C -0.673075 -1.792072 -1.343313
H 1.186230 -0.892052 3.010053
H 2.059662 2.541880 0.095761
H -0.448324 1.087639 -1.859102
H -1.017932 -0.054925 2.338201
H 0.146908 -1.150571 -3.024605
H 2.427982 -0.750250 1.055664
H 1.538600 0.541400 -0.758099
H -0.573252 1.969838 0.800656
H -2.189267 0.142096 -0.218121
H -1.316544 -2.102841 0.642731
H -0.161576 -2.755709 -1.416825
H -1.707292 -1.913092 -1.685691
Na 1.809425 2.024837 3.019780
25
5S1_1-2 transition_state zpe= -849.290531
O 1.659090 -1.270909 -0.343739
O 1.853792 1.458287 -0.483358
O -1.054475 2.170869 0.827258
O -0.065451 -1.065222 2.096584
O -0.417671 -1.474813 -0.784560
O -2.428596 0.695686 -1.148792
C 0.744412 -0.517207 -1.042440
C 0.513366 0.902657 -0.528625
C -0.211901 1.037623 0.835606
C -0.926568 -0.260680 1.298681
C -1.506389 -1.117693 0.165018
C -2.706999 -0.597064 -0.600902
H 0.529294 -1.994377 -0.320326
H 1.787574 2.420897 -0.477334
H -1.754432 2.015029 0.174233
H 0.757506 -1.226210 1.613964
H -3.132817 0.946337 -1.757136
H 0.874842 -0.539565 -2.128159
H -0.067548 1.441669 -1.277431
H 0.537151 1.241596 1.603250
H -1.745916 0.038795 1.955452
H -1.786913 -2.083186 0.589286
H -2.949510 -1.307357 -1.396254
H -3.551781 -0.550525 0.096558
Na 3.517593 -0.109099 -0.067934
25
B3O_1-2 local_minima zpe= -849.352262
O 3.003774 -0.108400 0.106699
O  2.086883 2.153824 -0.849841
O  -0.229316 2.856840 0.312667
O  -1.648622 0.830064 1.838744
O  0.976560 -1.006356 0.485133
O  -0.811319 -1.100030 -1.809643
C  1.688670 -0.240632 -0.454585
C  1.064029 1.156408 -0.658078
C  0.191432 1.518591 0.534220
C  -0.978215 0.542753 0.613226
C  -0.468176 -0.926318 0.546362
C  -1.106992 -1.741464 -0.567550
H  3.172218 -0.930347 0.587175
H  1.617572 3.001930 -0.852155
H  -0.790193 3.134522 1.046937
H  -2.586896 0.629614 1.762220
H  -1.226830 -1.580052 -2.533105
H  1.767601 -0.776379 -1.403959
H  0.443968 1.121054 -1.557090
H  0.770938 1.450214 1.463604
H  -1.639031 0.743170 -0.235855
H  -0.701974 -1.399400 1.500922
H  -0.705855 -2.760141 -0.544973
H  -2.190160 -1.788992 -0.393649
Na  4.199935 1.719527 -0.317425
25
B3O_1-2 transition_state zpe=-849.302418
O -1.672735 -1.362360 -0.810940
O -2.173193 0.585165 1.010204
O -0.326556 2.507120 0.506076
O 1.943723 1.890242 -1.097273
O 0.435931 -1.339690 -0.714692
O 2.255237 -1.295213 1.426573
C -0.791553 -1.177689 0.203033
C -0.790730 0.228294 0.822733
C -0.100265 1.240042 -0.085665
C 1.392939 0.931547 -0.196746
C 1.656656 -0.504881 -0.717543
C 2.708852 -1.253615 0.077957
H -0.460156 -1.369547 -1.439069
H -2.178878 1.481413 1.375148
H 0.096036 3.184560 -0.036349
H 2.804160 2.188884 -0.786312
H 2.864069 -1.811971 1.964003
H -0.727510 -1.982168 0.939182
H -0.290365 0.209404 1.795429
H -0.547833 1.205616 -1.088919
H 1.833082 1.044040 0.797477
H 1.940532 -0.448164 -1.768466
H 2.833344 -2.259040 -0.336339
H 3.663253 -0.717590 -0.012254
Na -3.634944 -0.489977 -0.416884
25
E1_1-4 local_minima zpe= -849.340146 
O 1.870391 1.855542 -0.959568
O  -2.556670 0.601601 -0.291710
C  2.677500 -0.676544 0.962842
O  2.265043 -0.423637 2.291036
O  0.540111 -1.295174 0.130325
O  -0.650549 2.565948 0.738851
C  -0.676243 -0.984157 -0.480615
C  -1.271036 0.255621 0.197205
C  -0.367448 1.451487 -0.080116
C  1.134861 1.148666 0.079376
C  1.585251 -0.331763 -0.051598
H  1.432784 1.519044 1.061068
H  2.019028 -0.477159 -1.051741
H  2.088024 2.745037 -0.657387
H  -1.575628 2.816026 0.620154
H  -3.244035 0.169923 0.226582
H  2.977801 -1.719205 0.817990
H  3.546334 -0.042236 0.771574
H  -1.291830 0.051061 1.272537
H  -0.565894 1.727649 -1.128431
H  1.728158 -1.159240 2.603620
H  -1.319228 -1.855719 -0.353965
O  -0.496459 -0.733935 -1.898226
H  -0.751873 -1.525211 -2.384787
Na  0.888040 0.930894 -2.834374
25
E1_1-4 transition_state zpe= -849.286982
O -0.857897 1.447755 1.369271
O -1.144482 -2.310364 -0.500818
C 2.601869 0.895253 -0.179497
O 2.710508 -0.475328 -0.518310
O 0.427915 1.079085 -1.285660
O 0.745483 -1.593537 1.790091
C -0.471869 -0.226229 -1.505684
C -0.130268 -1.305531 -0.475360
C -0.093693 -0.800975 0.975441
C 0.354839 0.664208 1.148918
C 1.136994 1.284061 -0.022734
H 0.972336 0.702897 2.048383
H 1.125258 2.369238 0.112834
H -0.657595 2.184848 1.956734
H 0.453941 -2.512094 1.744628
H -1.004853 -2.913460 -1.239908
H 3.029179 1.530103 -0.963796
H 3.112941 1.121830 0.765461
H 0.851625 -1.713892 -0.717356
H -1.120688 -0.857149 1.362221
H 3.639023 -0.722913 -0.575886
H -0.210713 -0.522475 -2.526050
O -1.629424 0.461516 -1.385061
H -0.695958 1.402982 -1.296976
Na -2.899867 0.726577 0.357009
25
OS2_1-2 local_minima zpe= -849.350413 
H 0.272286 -1.031753 -1.337796
H  -1.697572 1.436806 1.301817
H  0.118585 2.610888 0.072229
H  2.164376 1.083281 -0.523715
O  0.376919 -1.106156 0.741990
O  -1.770019 0.864353 -0.670086
C  -0.821083 -0.526867 1.148244
C  -1.071946 0.892333 0.592589
C  0.282882 1.588939 0.437605
C  1.108276 0.823897 -0.624525
C  0.934870 -0.711621 -0.525352
H  -1.151217 1.115850 -1.383120
O  0.865043 1.590344 1.724559
H  1.702139 2.067394 1.714052
O  0.616244 1.190595 -1.934457
H  1.098075 1.951819 -2.277223
C  2.263224 -1.451380 -0.650481
H  2.085398 -2.528710 -0.562222
H  2.682923 -1.256770 -1.640153
O  3.216770 -0.998316 0.293317
H  2.957715 -1.306931 1.168708
H  -0.774257 -0.482334 2.236667
O  -1.951734 -1.352826 0.773898
H  -1.855524 -2.195611 1.234318
Na  -3.420614 -0.626526 -0.762577
25
OS2_1-2 transition_state zpe=-849.300368
H 1.105105 -0.345639 -2.152951
H -1.283331 0.648018 1.950478
H 0.194952 2.343437 0.928317
H 2.015565 1.614083 -0.600897
O 0.234682 -1.235659 -0.525013
O -1.933809 1.068904 0.055972
C -0.761082 -0.983565 0.685776
C -0.927794 0.521233 0.924144
C 0.418611 1.277856 0.812439
C 1.044031 1.113611 -0.592697
C 1.252575 -0.339713 -1.071800
H -1.479424 1.486886 -0.697715
O 1.265356 0.914433 1.871013
H 1.900788 0.230516 1.593319
O 0.158110 1.740706 -1.551087
H 0.442315 2.645957 -1.720346
C 2.620492 -0.940312 -0.785133
H 2.638104 -1.964089 -1.169837
H 3.379571 -0.350731 -1.313589
O 2.847140 -0.929384 0.622658
H 3.692219 -1.337739 0.839210
H -0.298109 -1.502184 1.527690
O -1.764967 -1.625532 0.057938
H -0.789286 -1.629704 -0.882758
Na -3.622869 -0.472839 -0.217195