Below are the atom-centered Cartesian coordinates of the geometries in Table IIA.
Axial 12-MEX
Atom
O
C
C
C
C
C
H
H
H
H
H
H
H
H
H
X
-0.66073690
-1.64072790
-1.03050612
-4.52703669
-5.29019489
-3.55085415
-0.85057718
-0.14426525
0.30551317
-4.31878014
-3.35763277
-7.28036935
-4.89229318
-5.23123342
-5.17838706
Y
1.37721521
1.74326774
4.38817873
1.61477519
4.33333195
5.82039506
0.23178929
4.28614513
5.28728798
5.78459273
7.78971615
4.69951353
4.79557310
1.04043218
0.25487040
Z
-2.56715069
-0.17270216
0.87164918
-0.26497958
-0.79094775
0.95574639
0.98685537
2.72022184
-0.40073010
2.86439810
0.41421415
-0.45042213
-2.75714858
1.58186272
-1.65391648
X
-0.63946702
-1.65620729
-1.03048833
-4.53112029
-5.29005014
-3.54791028
-0.82698308
-0.14184230
0.31666816
-4.30646131
-3.34394510
-7.27941296
-4.88607762
-5.23733148
-5.19600555
Y
1.65108998
1.72084178
4.38538343
1.61422127
4.32941168
5.81842206
0.23503356
4.25077372
5.29123060
5.79145379
7.78493012
4.70185962
4.77996234
1.03020450
0.25983687
Z
-2.56444730
-0.16510852
0.86818445
-0.25661743
-0.79346297
0.94512709
0.99516084
2.71090332
-0.38935004
2.85723902
0.39746397
-0.45516654
-2.75834251
1.58821861
-1.64794267
Axial JT Minimum
Atom
O
C
C
C
C
C
H
H
H
H
H
H
H
H
H
Axial JT Saddle Point
Atom
X
Y
Z
O
C
-0.59282497
-1.63908016
1.16259476
1.72671716
-2.43825635
-0.11650700
C
C
-1.02360933
-4.53293028
4.41067847
1.62113144
0.81438941
-0.30329165
C
-5.28154113
4.35138351
-0.79140256
C
H
-3.55618564
-0.93753775
5.79883105
0.25803812
0.99812523
1.15151417
H
H
-0.00930567
0.19818385
4.40180245
5.28755865
2.59916793
-0.58384674
H
-4.30249273
5.66528864
2.91195394
H
H
-3.40173390
-7.27505196
7.79319248
4.71206468
0.54139527
-0.46430786
H
H
-4.86242246
-5.29721003
4.85324973
1.01115474
-2.74387929
1.50645899
H
-5.14344187
0.29044925
-1.73749067
X
2.59797483
0.21662040
-1.52054163
-4.09959095
-4.02703615
-1.21243275
0.42883446
-1.40297679
-1.01788399
-5.64901895
-4.32808570
-4.86642164
-5.10160248
-0.77329405
-0.61389287
Y
0.22428729
0.20128129
2.22836224
1.34363495
-1.53489683
-2.26753641
0.51465466
2.16986532
4.11721742
2.22752545
1.81168328
-2.05654143
-2.50060372
-3.69000148
-3.00627113
Z
-0.64076948
0.40187840
-0.67229098
0.22348194
-0.12261741
-0.08020948
2.43462819
-2.72717100
-0.05082585
-0.78897479
2.21458160
-1.92263269
1.33421062
1.33038986
-1.90093086
Equatorial 12 MEX
Atom
O
C
C
C
C
C
H
H
H
H
H
H
H
H
H
Equatorial JT Minimum
Atom
O
C
C
C
C
C
H
H
H
H
H
H
H
H
H
X
2.54187393
0.21957950
-1.53564320
-4.10034502
-4.02335015
-1.21332489
0.46080384
-1.43995045
-1.04593096
-5.67237966
-4.28768607
-4.79514241
-5.14386951
-0.79429500
-0.59018302
Y
0.03581699
0.22615703
2.22777569
1.33890151
-1.52324135
-2.26911881
0.51386439
2.15007161
4.12926260
2.24377386
1.75736842
-1.98578662
-2.53667863
-3.63299360
-3.07498236
Z
-0.74217093
0.39315489
-0.67812451
0.25444531
-0.16388194
-0.04986109
2.42536161
-2.73321004
-0.08070146
-0.70330424
2.26124787
-2.00982753
1.22419536
1.42070785
-1.83303433
Below are the atom-centered Cartesian coordinates of the geometries in Table IIB.
Axial 12 MEX
Atom
O
C
C
C
C
C
H
H
H
H
H
H
H
H
H
X
2.72060617
1.56833539
0.00858448
-2.54627122
-3.01840585
-0.38855787
3.10982589
-0.11814621
-0.21345399
-2.36999032
-4.05427206
-4.39690786
-3.76911230
-0.07268888
0.93384694
Y
0.00868533
-0.15189643
2.25187156
1.62187958
-1.09530892
-2.36104017
-0.36988058
-3.55961887
2.52026386
1.67897456
2.93003196
-2.10096169
-1.05804335
-3.53429435
3.92832269
Z
2.30307923
-0.04624876
-0.53282134
0.66395905
-0.22755862
-0.19965266
-1.42271861
1.46474533
-2.57785528
2.73088939
0.11947046
0.94216127
-2.16089442
-1.87480179
0.24621545
Axial JT Minimum
Atom
O
C
C
C
C
C
H
H
H
H
H
H
H
H
H
X
2.48343027
1.58040890
0.00482332
-2.53993448
-3.01270488
-0.38645907
3.12996096
-0.12109380
-0.21536690
-2.34195380
-4.05360492
-4.38076656
-3.76699766
-0.03975787
0.91674625
Y
-0.16621607
-0.12791805
2.25155506
1.62449320
-1.09261780
-2.35943560
-0.39034262
-3.58453331
2.51676623
1.67865551
2.93004168
-2.10281737
-1.06806644
-3.50546368
3.94262563
Z
2.39082451
-0.05930288
-0.54490817
0.66681311
-0.21592749
-0.19878551
-1.41575891
1.44790251
-2.59232939
2.72872323
0.13236510
0.96191847
-2.14760635
-1.88381941
0.22415169
Equatorial 12 MEX
Atom
C
C
C
C
C
O
H
H
H
H
H
H
H
H
H
X
0.27752166
-1.56092107
-4.10394782
-4.03882285
-1.24929181
2.53197353
0.72712918
-0.52504942
-1.05758782
-5.72008553
-4.21083998
-4.60036124
-5.33980641
-0.96508518
-1.54276093
Y
0.23029645
2.26117120
1.31327030
-1.52864120
-2.30936763
0.18544713
0.59711344
-3.39094136
4.16082555
2.28753584
1.60814321
-1.82144922
-2.63039048
-3.45413729
2.25290800
Z
0.28503303
-0.66306548
0.31979087
-0.28541720
0.08369734
-1.05521211
2.27984273
-1.51960390
-0.02124492
-0.52811753
2.37274764
-2.25949096
0.88756805
1.78786010
-2.73847716
Equatorial JT Minimum
Atom
O
C
C
C
C
C
H
H
H
H
H
H
H
H
H
X
2.45907288
0.28061394
-1.56713882
-4.11301206
-4.02694664
-1.24179859
0.74132111
-0.52645250
-1.07510170
-5.73322691
-4.22905650
-4.58374976
-5.31811447
-0.94761927
-1.53591461
Y
-0.01589836
0.24968641
2.26117500
1.31572377
-1.51836667
-2.30700243
0.58030571
-3.39785878
4.16712022
2.28011538
1.60608403
-1.81351255
-2.63309296
-3.44013075
2.24442666
Z
-1.09674360
0.29078512
-0.65893900
0.31935024
-0.28803563
0.08234786
2.29327613
-1.52342337
-0.02021480
-0.53228831
2.37250986
-2.26198019
0.88274520
1.78514434
-2.73332152
Ring Opening Saddle Point
Atom
O
C
C
C
C
C
H
H
H
H
H
H
H
H
H
X
2.81619555
1.93771078
0.00016928
-2.47945667
-3.06346710
-0.67203547
3.07248127
-0.28784543
-0.25985398
-2.19589346
-4.01400586
-4.60485564
-3.67453499
-0.09545940
0.72393292
Y
-0.00311054
0.25146226
2.31703829
1.54831860
-1.10287778
-2.65618771
-0.42895857
-3.57777315
2.51229084
1.47626514
2.88399572
-1.99494561
-0.96754927
-3.76838900
4.11457726
Z
2.16778406
-0.01938221
-0.55253884
0.69752392
-0.30542239
-0.12803914
-1.62842883
1.67095469
-2.60188732
2.74993589
0.31146596
0.75702319
-2.28214635
-1.76266021
0.17771277
Open Ring Minimum (Local)
Atom
C
C
C
C
C
O
H
H
H
H
H
H
H
H
H
6.
6.
6.
6.
6.
8.
1.
1.
1.
1.
1.
1.
1.
1.
1.
X
2.65524142
0.14872253
-2.18158644
-3.26663158
-1.50893809
2.94709614
4.31144433
-0.26066576
0.02849981
-1.70225891
-3.66209547
-5.00818507
-3.87666155
-1.86023618
0.28748191
1.23347118
2.23448341
1.25295969
-1.20008620
-3.41711091
-0.01618871
1.78808698
-3.68482103
1.84843451
0.98291490
2.70132003
-1.65896955
-0.86455459
-5.03471535
4.30309723
0.27324258
-0.66695826
0.73305896
-0.35774451
-0.28260050
2.16061657
-0.88530430
1.32521747
-2.70481055
2.73047758
0.66143633
0.69329726
-2.31642717
-1.49977647
-0.50734195
Y
12.00000000
12.00000000
12.00000000
12.00000000
12.00000000
15.99491464
1.00782504
1.00782504
1.00782504
1.00782504
1.00782504
1.00782504
1.00782504
1.00782504
1.00782504
Z