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C
6
H
6
O
uid
428
id
19289
symmetry
C
s
scaling factor
0.958
C
6
H
6
O
uid
430
id
19291
symmetry
C
s
scaling factor
0.958
C
6
H
6
O
+
uid
429
id
19290
symmetry
C
s
scaling factor
0.958
C
6
H
6
O
+
uid
431
id
19292
symmetry
C
1
scaling factor
0.958
C
6
H
7
O
+
uid
432
id
19293
symmetry
C
s
scaling factor
0.958
C
9
H
7
uid
493
id
19354
symmetry
C
s
scaling factor
0.958
C
9
H
7
N
uid
483
id
19344
symmetry
C
s
scaling factor
0.958
C
9
H
7
N
uid
485
id
19346
symmetry
C
s
scaling factor
0.958
C
9
H
8
uid
495
id
19356
symmetry
C
s
scaling factor
0.958
C
9
H
7
+
uid
494
id
19355
symmetry
C
s
scaling factor
0.958
C
9
H
7
N
+
uid
484
id
19345
symmetry
C
1
scaling factor
0.958
C
9
H
7
N
+
uid
486
id
19347
symmetry
C
s
scaling factor
0.958
C
9
H
8
+
uid
496
id
19357
symmetry
C
s
scaling factor
0.958
C
10
H
8
-
uid
382
id
19243
symmetry
D
2h
scaling factor
0.958
C
10
H
9
-
uid
383
id
19244
symmetry
C
1
scaling factor
0.958
C
10
H
9
-
uid
384
id
19245
symmetry
C
s
scaling factor
0.958
C
10
H
7
uid
509
id
19370
symmetry
C
s
scaling factor
0.958
C
10
H
7
uid
511
id
19372
symmetry
C
s
scaling factor
0.958
C
10
H
8
uid
330
id
19193
symmetry
D
2h
scaling factor
0.958
C
10
H
6
O
2
uid
426
id
19287
symmetry
C
s
scaling factor
0.958
C
10
H
7
O
uid
523
id
19384
symmetry
C
s
scaling factor
0.958
C
10
H
9
uid
375
id
19237
symmetry
C
1
scaling factor
0.958
C
10
H
9
uid
376
id
19238
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
uid
497
id
19358
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
uid
499
id
19360
symmetry
C
s
scaling factor
0.958
C
10
H
8
N
uid
527
id
19388
symmetry
C
s
scaling factor
0.958
C
10
H
10
uid
331
id
19194
symmetry
C
1
scaling factor
0.958
C
10
H
8
O
2
uid
418
id
19279
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
2
uid
420
id
19281
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
2
uid
422
id
19283
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
2
uid
424
id
19285
symmetry
C
1
scaling factor
0.958
C
10
H
9
N
uid
473
id
19334
symmetry
C
s
scaling factor
0.958
C
10
H
9
N
uid
475
id
19336
symmetry
C
s
scaling factor
0.958
C
10
H
9
O
2
uid
399
id
19260
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
400
id
19261
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
401
id
19262
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
402
id
19263
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
403
id
19264
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
404
id
19265
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
405
id
19266
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
406
id
19267
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
407
id
19268
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
408
id
19269
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
409
id
19270
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
410
id
19271
symmetry
C
1
scaling factor
0.958
C
10
H
12
uid
332
id
19195
symmetry
C
2
scaling factor
0.958
C
10
H
16
uid
333
id
19196
symmetry
D
2
scaling factor
0.958
C
10
H
18
uid
352
id
19215
symmetry
C
2
scaling factor
0.958
C
10
H
18
uid
353
id
19216
symmetry
C
2h
scaling factor
0.958
C
10
H
7
+
uid
510
id
19371
symmetry
C
s
scaling factor
0.958
C
10
H
7
+
uid
512
id
19373
symmetry
C
s
scaling factor
0.958
C
10
H
8
+
uid
359
id
19222
symmetry
D
2h
scaling factor
0.958
C
10
H
6
O
2
+
uid
427
id
19288
symmetry
C
1
scaling factor
0.958
C
10
H
7
O
+
uid
524
id
19385
symmetry
C
s
scaling factor
0.958
C
10
H
9
+
uid
14
id
18883
symmetry
C
s
scaling factor
0.958
C
10
H
9
+
uid
13
id
18882
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
+
uid
498
id
19359
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
+
uid
500
id
19361
symmetry
C
s
scaling factor
0.958
C
10
H
8
N
+
uid
528
id
19389
symmetry
C
s
scaling factor
0.958
C
10
H
10
+
uid
12
id
18881
symmetry
C
1
scaling factor
0.958
C
10
H
8
O
2
+
uid
419
id
19280
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
2
+
uid
421
id
19282
symmetry
C
2h
scaling factor
0.958
C
10
H
8
O
2
+
uid
423
id
19284
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
2
+
uid
425
id
19286
symmetry
C
1
scaling factor
0.958
C
10
H
9
N
+
uid
474
id
19335
symmetry
C
s
scaling factor
0.958
C
10
H
9
N
+
uid
476
id
19337
symmetry
C
s
scaling factor
0.958
C
10
H
11
+
uid
16
id
18885
symmetry
C
1
scaling factor
0.958
C
10
H
11
+
uid
15
id
18884
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
+
uid
411
id
19272
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
+
uid
412
id
19273
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
+
uid
413
id
19274
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
+
uid
414
id
19275
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
+
uid
415
id
19276
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
+
uid
416
id
19277
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
+
uid
417
id
19278
symmetry
C
1
scaling factor
0.958
C
10
H
12
+
uid
17
id
18886
symmetry
C
2
scaling factor
0.958
C
11
H
7
N
uid
463
id
19324
symmetry
C
s
scaling factor
0.958
C
11
H
7
N
uid
465
id
19326
symmetry
C
s
scaling factor
0.958
C
11
H
8
uid
525
id
19386
symmetry
C
s
scaling factor
0.958
C
11
H
7
O
uid
529
id
19390
symmetry
C
s
scaling factor
0.958
C
11
H
8
O
uid
501
id
19362
symmetry
C
s
scaling factor
0.958
C
11
H
8
O
uid
503
id
19364
symmetry
C
s
scaling factor
0.958
C
11
H
9
uid
519
id
19380
symmetry
C
s
scaling factor
0.958
C
11
H
9
uid
521
id
19382
symmetry
C
s
scaling factor
0.958
C
11
H
10
uid
320
id
19183
symmetry
C
1
scaling factor
0.958
C
11
H
10
uid
322
id
19185
symmetry
C
1
scaling factor
0.958
C
11
H
9
O
uid
531
id
19392
symmetry
C
1
scaling factor
0.958
C
11
H
10
O
uid
505
id
19366
symmetry
C
s
scaling factor
0.958
C
11
H
10
O
uid
507
id
19368
symmetry
C
s
scaling factor
0.958
C
11
H
7
N
+
uid
464
id
19325
symmetry
C
s
scaling factor
0.958
C
11
H
7
N
+
uid
466
id
19327
symmetry
C
s
scaling factor
0.958
C
11
H
8
+
uid
526
id
19387
symmetry
C
s
scaling factor
0.958
C
11
H
7
O
+
uid
530
id
19391
symmetry
C
s
scaling factor
0.958
C
11
H
8
O
+
uid
502
id
19363
symmetry
C
s
scaling factor
0.958
C
11
H
8
O
+
uid
504
id
19365
symmetry
C
s
scaling factor
0.958
C
11
H
9
+
uid
520
id
19381
symmetry
C
s
scaling factor
0.958
C
11
H
9
+
uid
522
id
19383
symmetry
C
s
scaling factor
0.958
C
11
H
10
+
uid
321
id
19184
symmetry
C
1
scaling factor
0.958
C
11
H
10
+
uid
323
id
19186
symmetry
C
1
scaling factor
0.958
C
11
H
9
O
+
uid
532
id
19393
symmetry
C
1
scaling factor
0.958
C
11
H
10
O
+
uid
506
id
19367
symmetry
C
s
scaling factor
0.958
C
11
H
10
O
+
uid
508
id
19369
symmetry
C
s
scaling factor
0.958
C
12
H
8
N
2
-
uid
269
id
19135
symmetry
D
2h
scaling factor
0.958
C
12
H
8
uid
385
id
19246
symmetry
C
2v
scaling factor
0.958
C
12
H
10
uid
202
id
19068
symmetry
D
2
scaling factor
0.958
C
12
H
8
N
2
uid
267
id
19133
symmetry
D
2h
scaling factor
0.958
C
12
H
8
+
uid
386
id
19247
symmetry
C
2v
scaling factor
0.958
C
12
H
10
+
uid
203
id
19069
symmetry
D
2
scaling factor
0.958
C
12
H
8
N
2
+
uid
268
id
19134
symmetry
D
2h
scaling factor
0.958
C
13
H
9
-
uid
52
id
18918
symmetry
C
s
scaling factor
0.958
C
13
H
9
N
-
uid
278
id
19143
symmetry
C
s
scaling factor
0.958
C
13
H
9
uid
53
id
18919
symmetry
C
s
scaling factor
0.958
C
13
H
10
uid
55
id
18921
symmetry
C
s
scaling factor
0.958
C
13
H
10
uid
54
id
18920
symmetry
C
s
scaling factor
0.958
C
13
H
9
N
uid
274
id
19139
symmetry
C
s
scaling factor
0.958
C
13
H
9
N
uid
276
id
19141
symmetry
C
s
scaling factor
0.958
C
13
H
9
N
uid
487
id
19348
symmetry
C
2v
scaling factor
0.958
C
13
H
9
N
uid
489
id
19350
symmetry
C
s
scaling factor
0.958
C
13
H
9
N
uid
491
id
19352
symmetry
C
s
scaling factor
0.958
C
13
H
9
+
uid
49
id
18915
symmetry
D
3h
scaling factor
0.958
C
13
H
10
+
uid
51
id
18917
symmetry
C
2v
scaling factor
0.958
C
13
H
10
+
uid
50
id
18916
symmetry
C
s
scaling factor
0.958
C
13
H
9
N
+
uid
275
id
19140
symmetry
C
s
scaling factor
0.958
C
13
H
9
N
+
uid
277
id
19142
symmetry
C
1
scaling factor
0.958
C
13
H
9
N
+
uid
488
id
19349
symmetry
C
2v
scaling factor
0.958
C
13
H
9
N
+
uid
490
id
19351
symmetry
C
s
scaling factor
0.958
C
13
H
9
N
+
uid
492
id
19353
symmetry
C
s
scaling factor
0.958
C
14
H
9
uid
513
id
19374
symmetry
C
s
scaling factor
0.958
C
14
H
9
uid
515
id
19376
symmetry
C
s
scaling factor
0.958
C
14
H
9
uid
517
id
19378
symmetry
C
2v
scaling factor
0.958
C
14
H
10
uid
265
id
19131
symmetry
D
2h
scaling factor
0.958
C
14
H
10
uid
273
id
19138
symmetry
C
2v
scaling factor
0.958
C
14
H
12
uid
338
id
19201
symmetry
C
2v
scaling factor
0.958
C
14
H
12
uid
340
id
19203
symmetry
C
2
scaling factor
0.958
C
14
H
11
N
uid
477
id
19338
symmetry
C
2v
scaling factor
0.958
C
14
H
11
N
uid
479
id
19340
symmetry
C
1
scaling factor
0.958
C
14
H
11
N
uid
481
id
19342
symmetry
C
s
scaling factor
0.958
C
14
H
16
uid
339
id
19202
symmetry
D
2h
scaling factor
0.958
C
14
H
9
+
uid
514
id
19375
symmetry
C
s
scaling factor
0.958
C
14
H
9
+
uid
516
id
19377
symmetry
C
s
scaling factor
0.958
C
14
H
9
+
uid
518
id
19379
symmetry
C
2v
scaling factor
0.958
C
14
H
10
+
uid
266
id
19132
symmetry
D
2h
scaling factor
0.958
C
14
H
10
+
uid
365
id
19228
symmetry
C
2v
scaling factor
0.958
C
14
H
12
+
uid
366
id
19229
symmetry
C
2
scaling factor
0.958
C
14
H
11
N
+
uid
478
id
19339
symmetry
C
2v
scaling factor
0.958
C
14
H
11
N
+
uid
480
id
19341
symmetry
C
s
scaling factor
0.958
C
14
H
11
N
+
uid
482
id
19343
symmetry
C
s
scaling factor
0.958
C
15
H
9
N
uid
271
id
19136
symmetry
C
2v
scaling factor
0.958
C
15
H
10
uid
341
id
19204
symmetry
C
2v
scaling factor
0.958
C
15
H
9
N
uid
467
id
19328
symmetry
C
2v
scaling factor
0.958
C
15
H
9
N
uid
469
id
19330
symmetry
C
s
scaling factor
0.958
C
15
H
9
N
uid
471
id
19332
symmetry
C
s
scaling factor
0.958
C
15
H
12
uid
324
id
19187
symmetry
C
1
scaling factor
0.958
C
15
H
12
uid
326
id
19189
symmetry
C
1
scaling factor
0.958
C
15
H
12
uid
328
id
19191
symmetry
C
1
scaling factor
0.958
C
15
H
14
uid
354
id
19217
symmetry
C
1
scaling factor
0.958
C
15
H
9
N
+
uid
272
id
19137
symmetry
C
2v
scaling factor
0.958
C
15
H
9
N
+
uid
468
id
19329
symmetry
C
2v
scaling factor
0.958
C
15
H
9
N
+
uid
470
id
19331
symmetry
C
s
scaling factor
0.958
C
15
H
9
N
+
uid
472
id
19333
symmetry
C
s
scaling factor
0.958
C
15
H
12
+
uid
325
id
19188
symmetry
C
1
scaling factor
0.958
C
15
H
12
+
uid
327
id
19190
symmetry
C
1
scaling factor
0.958
C
15
H
12
+
uid
329
id
19192
symmetry
C
1
scaling factor
0.958
C
16
H
10
-
uid
554
id
19412
symmetry
D
2h
scaling factor
0.958
C
16
H
10
uid
334
id
19197
symmetry
D
2h
scaling factor
0.958
C
16
H
10
uid
387
id
19248
symmetry
C
2v
scaling factor
0.958
C
16
H
10
O
uid
433
id
19294
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
435
id
19296
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
437
id
19298
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
439
id
19300
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
447
id
19308
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
449
id
19310
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
451
id
19312
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
453
id
19314
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
455
id
19316
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
457
id
19318
symmetry
C
1
scaling factor
0.958
C
16
H
10
O
uid
459
id
19320
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
461
id
19322
symmetry
C
s
scaling factor
0.958
C
16
H
10
N
2
uid
299
id
19163
symmetry
C
2h
scaling factor
0.958
C
16
H
12
uid
335
id
19198
symmetry
C
2
scaling factor
0.958
C
16
H
12
uid
337
id
19200
symmetry
C
2h
scaling factor
0.958
C
16
H
11
O
uid
441
id
19302
symmetry
C
1
scaling factor
0.958
C
16
H
11
O
uid
443
id
19304
symmetry
C
1
scaling factor
0.958
C
16
H
11
O
uid
445
id
19306
symmetry
C
1
scaling factor
0.958
C
16
H
16
uid
336
id
19199
symmetry
C
2v
scaling factor
0.958
C
16
H
10
+
uid
360
id
19223
symmetry
D
2h
scaling factor
0.958
C
16
H
10
+
uid
388
id
19249
symmetry
C
2v
scaling factor
0.958
C
16
H
11
+
uid
3
id
18872
symmetry
C
s
scaling factor
0.958
C
16
H
11
+
uid
2
id
18871
symmetry
C
s
scaling factor
0.958
C
16
H
11
+
uid
1
id
18870
symmetry
C
2v
scaling factor
0.958
C
16
H
10
O
+
uid
434
id
19295
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
436
id
19297
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
438
id
19299
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
440
id
19301
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
448
id
19309
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
450
id
19311
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
452
id
19313
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
454
id
19315
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
456
id
19317
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
458
id
19319
symmetry
C
1
scaling factor
0.958
C
16
H
10
O
+
uid
460
id
19321
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
462
id
19323
symmetry
C
s
scaling factor
0.958
C
16
H
10
N
2
+
uid
300
id
19164
symmetry
C
2h
scaling factor
0.958
C
16
H
12
+
uid
361
id
19224
symmetry
C
2
scaling factor
0.958
C
16
H
12
+
uid
364
id
19227
symmetry
C
2h
scaling factor
0.958
C
16
H
11
O
+
uid
442
id
19303
symmetry
C
1
scaling factor
0.958
C
16
H
11
O
+
uid
444
id
19305
symmetry
C
1
scaling factor
0.958
C
16
H
11
O
+
uid
446
id
19307
symmetry
C
1
scaling factor
0.958
C
16
H
16
+
uid
362
id
19225
symmetry
C
s
scaling factor
0.958
C
16
H
16
+
uid
363
id
19226
symmetry
C
2v
scaling factor
0.958
C
17
H
11
N
uid
285
id
19149
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
uid
287
id
19151
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
uid
289
id
19153
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
uid
293
id
19157
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
uid
295
id
19159
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
uid
297
id
19161
symmetry
C
s
scaling factor
0.958
C
17
H
14
uid
342
id
19205
symmetry
C
1
scaling factor
0.958
C
17
H
11
N
+
uid
286
id
19150
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
+
uid
288
id
19152
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
+
uid
290
id
19154
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
+
uid
294
id
19158
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
+
uid
296
id
19160
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
+
uid
298
id
19162
symmetry
C
s
scaling factor
0.958
C
18
H
12
-
uid
210
id
19076
symmetry
D
2h
scaling factor
0.958
C
18
H
12
-
uid
211
id
19077
symmetry
C
2v
scaling factor
0.958
C
18
H
12
uid
280
id
19144
symmetry
C
s
scaling factor
0.958
C
18
H
12
uid
282
id
19146
symmetry
D
2h
scaling factor
0.958
C
18
H
12
uid
291
id
19155
symmetry
C
2h
scaling factor
0.958
C
18
H
24
uid
355
id
19218
symmetry
D
3
scaling factor
0.958
C
18
H
12
+
uid
281
id
19145
symmetry
C
s
scaling factor
0.958
C
18
H
12
+
uid
283
id
19147
symmetry
D
2h
scaling factor
0.958
C
18
H
12
+
uid
292
id
19156
symmetry
C
2h
scaling factor
0.958
C
19
H
11
-
uid
64
id
18930
symmetry
C
s
scaling factor
0.958
C
19
H
11
uid
57
id
18923
symmetry
C
2v
scaling factor
0.958
C
19
H
12
uid
58
id
18924
symmetry
C
s
scaling factor
0.958
C
19
H
12
uid
59
id
18925
symmetry
C
s
scaling factor
0.958
C
19
H
12
uid
60
id
18926
symmetry
C
s
scaling factor
0.958
C
19
H
12
uid
61
id
18927
symmetry
C
s
scaling factor
0.958
C
19
H
12
uid
62
id
18928
symmetry
C
s
scaling factor
0.958
C
19
H
12
uid
63
id
18929
symmetry
C
s
scaling factor
0.958
C
19
H
12
uid
348
id
19211
symmetry
C
1
scaling factor
0.958
C
19
H
14
uid
349
id
19212
symmetry
C
1
scaling factor
0.958
C
19
H
16
uid
350
id
19213
symmetry
C
1
scaling factor
0.958
C
19
H
18
uid
351
id
19214
symmetry
C
1
scaling factor
0.958
C
19
H
11
+
uid
56
id
18922
symmetry
C
s
scaling factor
0.958
C
19
H
14
+
uid
374
id
19236
symmetry
C
1
scaling factor
0.958
C
20
H
10
-
uid
160
id
19026
symmetry
C
1
scaling factor
0.958
C