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C
6
H
6
O
uid
428
id
19945
symmetry
C
s
scaling factor
0.958
C
6
H
6
O
uid
430
id
19947
symmetry
C
s
scaling factor
0.958
C
6
H
6
O
+
uid
429
id
19946
symmetry
C
s
scaling factor
0.958
C
6
H
6
O
+
uid
431
id
19948
symmetry
C
1
scaling factor
0.958
C
6
H
7
O
+
uid
432
id
19949
symmetry
C
s
scaling factor
0.958
C
9
H
7
uid
493
id
20010
symmetry
C
s
scaling factor
0.958
C
9
H
7
N
uid
483
id
20000
symmetry
C
s
scaling factor
0.958
C
9
H
7
N
uid
485
id
20002
symmetry
C
s
scaling factor
0.958
C
9
H
8
uid
495
id
20012
symmetry
C
s
scaling factor
0.958
C
9
H
7
+
uid
494
id
20011
symmetry
C
s
scaling factor
0.958
C
9
H
7
N
+
uid
484
id
20001
symmetry
C
1
scaling factor
0.958
C
9
H
7
N
+
uid
486
id
20003
symmetry
C
s
scaling factor
0.958
C
9
H
8
+
uid
496
id
20013
symmetry
C
s
scaling factor
0.958
C
10
H
8
-
uid
382
id
19899
symmetry
D
2h
scaling factor
0.958
C
10
H
9
-
uid
383
id
19900
symmetry
C
1
scaling factor
0.958
C
10
H
9
-
uid
384
id
19901
symmetry
C
s
scaling factor
0.958
C
10
H
7
uid
509
id
20026
symmetry
C
s
scaling factor
0.958
C
10
H
7
uid
511
id
20028
symmetry
C
s
scaling factor
0.958
C
10
H
8
uid
330
id
19849
symmetry
D
2h
scaling factor
0.958
C
10
H
6
O
2
uid
426
id
19943
symmetry
C
s
scaling factor
0.958
C
10
H
7
O
uid
523
id
20040
symmetry
C
s
scaling factor
0.958
C
10
H
9
uid
375
id
19893
symmetry
C
1
scaling factor
0.958
C
10
H
9
uid
376
id
19894
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
uid
497
id
20014
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
uid
499
id
20016
symmetry
C
s
scaling factor
0.958
C
10
H
8
N
uid
527
id
20044
symmetry
C
s
scaling factor
0.958
C
10
H
10
uid
331
id
19850
symmetry
C
1
scaling factor
0.958
C
10
H
8
O
2
uid
418
id
19935
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
2
uid
420
id
19937
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
2
uid
422
id
19939
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
2
uid
424
id
19941
symmetry
C
1
scaling factor
0.958
C
10
H
9
N
uid
473
id
19990
symmetry
C
s
scaling factor
0.958
C
10
H
9
N
uid
475
id
19992
symmetry
C
s
scaling factor
0.958
C
10
H
9
O
2
uid
399
id
19916
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
400
id
19917
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
401
id
19918
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
402
id
19919
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
403
id
19920
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
404
id
19921
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
405
id
19922
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
406
id
19923
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
407
id
19924
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
408
id
19925
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
409
id
19926
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
410
id
19927
symmetry
C
1
scaling factor
0.958
C
10
H
12
uid
332
id
19851
symmetry
C
2
scaling factor
0.958
C
10
H
16
uid
333
id
19852
symmetry
D
2
scaling factor
0.958
C
10
H
18
uid
352
id
19871
symmetry
C
2
scaling factor
0.958
C
10
H
18
uid
353
id
19872
symmetry
C
2h
scaling factor
0.958
C
10
H
7
+
uid
510
id
20027
symmetry
C
s
scaling factor
0.958
C
10
H
7
+
uid
512
id
20029
symmetry
C
s
scaling factor
0.958
C
10
H
8
+
uid
359
id
19878
symmetry
D
2h
scaling factor
0.958
C
10
H
6
O
2
+
uid
427
id
19944
symmetry
C
1
scaling factor
0.958
C
10
H
7
O
+
uid
524
id
20041
symmetry
C
s
scaling factor
0.958
C
10
H
9
+
uid
13
id
19538
symmetry
C
s
scaling factor
0.958
C
10
H
9
+
uid
14
id
19539
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
+
uid
498
id
20015
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
+
uid
500
id
20017
symmetry
C
s
scaling factor
0.958
C
10
H
8
N
+
uid
528
id
20045
symmetry
C
s
scaling factor
0.958
C
10
H
10
+
uid
12
id
19537
symmetry
C
1
scaling factor
0.958
C
10
H
8
O
2
+
uid
419
id
19936
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
2
+
uid
421
id
19938
symmetry
C
2h
scaling factor
0.958
C
10
H
8
O
2
+
uid
423
id
19940
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
2
+
uid
425
id
19942
symmetry
C
1
scaling factor
0.958
C
10
H
9
N
+
uid
474
id
19991
symmetry
C
s
scaling factor
0.958
C
10
H
9
N
+
uid
476
id
19993
symmetry
C
s
scaling factor
0.958
C
10
H
11
+
uid
15
id
19540
symmetry
C
1
scaling factor
0.958
C
10
H
11
+
uid
16
id
19541
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
+
uid
411
id
19928
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
+
uid
412
id
19929
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
+
uid
413
id
19930
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
+
uid
414
id
19931
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
+
uid
415
id
19932
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
+
uid
416
id
19933
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
+
uid
417
id
19934
symmetry
C
1
scaling factor
0.958
C
10
H
12
+
uid
17
id
19542
symmetry
C
2
scaling factor
0.958
C
11
H
7
N
uid
463
id
19980
symmetry
C
s
scaling factor
0.958
C
11
H
7
N
uid
465
id
19982
symmetry
C
s
scaling factor
0.958
C
11
H
8
uid
525
id
20042
symmetry
C
s
scaling factor
0.958
C
11
H
7
O
uid
529
id
20046
symmetry
C
s
scaling factor
0.958
C
11
H
8
O
uid
501
id
20018
symmetry
C
s
scaling factor
0.958
C
11
H
8
O
uid
503
id
20020
symmetry
C
s
scaling factor
0.958
C
11
H
9
uid
519
id
20036
symmetry
C
s
scaling factor
0.958
C
11
H
9
uid
521
id
20038
symmetry
C
s
scaling factor
0.958
C
11
H
10
uid
320
id
19839
symmetry
C
1
scaling factor
0.958
C
11
H
10
uid
322
id
19841
symmetry
C
1
scaling factor
0.958
C
11
H
9
O
uid
531
id
20048
symmetry
C
1
scaling factor
0.958
C
11
H
10
O
uid
505
id
20022
symmetry
C
s
scaling factor
0.958
C
11
H
10
O
uid
507
id
20024
symmetry
C
s
scaling factor
0.958
C
11
H
7
N
+
uid
464
id
19981
symmetry
C
s
scaling factor
0.958
C
11
H
7
N
+
uid
466
id
19983
symmetry
C
s
scaling factor
0.958
C
11
H
8
+
uid
526
id
20043
symmetry
C
s
scaling factor
0.958
C
11
H
7
O
+
uid
530
id
20047
symmetry
C
s
scaling factor
0.958
C
11
H
8
O
+
uid
502
id
20019
symmetry
C
s
scaling factor
0.958
C
11
H
8
O
+
uid
504
id
20021
symmetry
C
s
scaling factor
0.958
C
11
H
9
+
uid
520
id
20037
symmetry
C
s
scaling factor
0.958
C
11
H
9
+
uid
522
id
20039
symmetry
C
s
scaling factor
0.958
C
11
H
10
+
uid
321
id
19840
symmetry
C
1
scaling factor
0.958
C
11
H
10
+
uid
323
id
19842
symmetry
C
1
scaling factor
0.958
C
11
H
9
O
+
uid
532
id
20049
symmetry
C
1
scaling factor
0.958
C
11
H
10
O
+
uid
506
id
20023
symmetry
C
s
scaling factor
0.958
C
11
H
10
O
+
uid
508
id
20025
symmetry
C
s
scaling factor
0.958
C
12
H
8
N
2
-
uid
269
id
19791
symmetry
D
2h
scaling factor
0.958
C
12
H
8
uid
385
id
19902
symmetry
C
2v
scaling factor
0.958
C
12
H
10
uid
202
id
19724
symmetry
D
2
scaling factor
0.958
C
12
H
8
N
2
uid
267
id
19789
symmetry
D
2h
scaling factor
0.958
C
12
H
8
+
uid
386
id
19903
symmetry
C
2v
scaling factor
0.958
C
12
H
10
+
uid
203
id
19725
symmetry
D
2
scaling factor
0.958
C
12
H
8
N
2
+
uid
268
id
19790
symmetry
D
2h
scaling factor
0.958
C
13
H
9
-
uid
52
id
19574
symmetry
C
s
scaling factor
0.958
C
13
H
9
N
-
uid
278
id
19799
symmetry
C
s
scaling factor
0.958
C
13
H
9
uid
53
id
19575
symmetry
C
s
scaling factor
0.958
C
13
H
10
uid
54
id
19576
symmetry
C
s
scaling factor
0.958
C
13
H
10
uid
55
id
19577
symmetry
C
s
scaling factor
0.958
C
13
H
9
N
uid
274
id
19795
symmetry
C
s
scaling factor
0.958
C
13
H
9
N
uid
276
id
19797
symmetry
C
s
scaling factor
0.958
C
13
H
9
N
uid
487
id
20004
symmetry
C
2v
scaling factor
0.958
C
13
H
9
N
uid
489
id
20006
symmetry
C
s
scaling factor
0.958
C
13
H
9
N
uid
491
id
20008
symmetry
C
s
scaling factor
0.958
C
13
H
9
+
uid
49
id
19571
symmetry
D
3h
scaling factor
0.958
C
13
H
10
+
uid
50
id
19572
symmetry
C
s
scaling factor
0.958
C
13
H
10
+
uid
51
id
19573
symmetry
C
2v
scaling factor
0.958
C
13
H
9
N
+
uid
275
id
19796
symmetry
C
s
scaling factor
0.958
C
13
H
9
N
+
uid
277
id
19798
symmetry
C
1
scaling factor
0.958
C
13
H
9
N
+
uid
488
id
20005
symmetry
C
2v
scaling factor
0.958
C
13
H
9
N
+
uid
490
id
20007
symmetry
C
s
scaling factor
0.958
C
13
H
9
N
+
uid
492
id
20009
symmetry
C
s
scaling factor
0.958
C
14
H
9
uid
513
id
20030
symmetry
C
s
scaling factor
0.958
C
14
H
9
uid
515
id
20032
symmetry
C
s
scaling factor
0.958
C
14
H
9
uid
517
id
20034
symmetry
C
2v
scaling factor
0.958
C
14
H
10
uid
265
id
19787
symmetry
D
2h
scaling factor
0.958
C
14
H
10
uid
273
id
19794
symmetry
C
2v
scaling factor
0.958
C
14
H
12
uid
338
id
19857
symmetry
C
2v
scaling factor
0.958
C
14
H
12
uid
340
id
19859
symmetry
C
2
scaling factor
0.958
C
14
H
11
N
uid
477
id
19994
symmetry
C
2v
scaling factor
0.958
C
14
H
11
N
uid
479
id
19996
symmetry
C
1
scaling factor
0.958
C
14
H
11
N
uid
481
id
19998
symmetry
C
s
scaling factor
0.958
C
14
H
16
uid
339
id
19858
symmetry
D
2h
scaling factor
0.958
C
14
H
9
+
uid
514
id
20031
symmetry
C
s
scaling factor
0.958
C
14
H
9
+
uid
516
id
20033
symmetry
C
s
scaling factor
0.958
C
14
H
9
+
uid
518
id
20035
symmetry
C
2v
scaling factor
0.958
C
14
H
10
+
uid
266
id
19788
symmetry
D
2h
scaling factor
0.958
C
14
H
10
+
uid
365
id
19884
symmetry
C
2v
scaling factor
0.958
C
14
H
12
+
uid
366
id
19885
symmetry
C
2
scaling factor
0.958
C
14
H
11
N
+
uid
478
id
19995
symmetry
C
2v
scaling factor
0.958
C
14
H
11
N
+
uid
480
id
19997
symmetry
C
s
scaling factor
0.958
C
14
H
11
N
+
uid
482
id
19999
symmetry
C
s
scaling factor
0.958
C
15
H
9
N
uid
271
id
19792
symmetry
C
2v
scaling factor
0.958
C
15
H
10
uid
341
id
19860
symmetry
C
2v
scaling factor
0.958
C
15
H
9
N
uid
467
id
19984
symmetry
C
2v
scaling factor
0.958
C
15
H
9
N
uid
469
id
19986
symmetry
C
s
scaling factor
0.958
C
15
H
9
N
uid
471
id
19988
symmetry
C
s
scaling factor
0.958
C
15
H
12
uid
324
id
19843
symmetry
C
1
scaling factor
0.958
C
15
H
12
uid
326
id
19845
symmetry
C
1
scaling factor
0.958
C
15
H
12
uid
328
id
19847
symmetry
C
1
scaling factor
0.958
C
15
H
14
uid
354
id
19873
symmetry
C
1
scaling factor
0.958
C
15
H
9
N
+
uid
272
id
19793
symmetry
C
2v
scaling factor
0.958
C
15
H
9
N
+
uid
468
id
19985
symmetry
C
2v
scaling factor
0.958
C
15
H
9
N
+
uid
470
id
19987
symmetry
C
s
scaling factor
0.958
C
15
H
9
N
+
uid
472
id
19989
symmetry
C
s
scaling factor
0.958
C
15
H
12
+
uid
325
id
19844
symmetry
C
1
scaling factor
0.958
C
15
H
12
+
uid
327
id
19846
symmetry
C
1
scaling factor
0.958
C
15
H
12
+
uid
329
id
19848
symmetry
C
1
scaling factor
0.958
C
16
H
10
-
uid
554
id
20067
symmetry
D
2h
scaling factor
0.958
C
16
H
10
uid
334
id
19853
symmetry
D
2h
scaling factor
0.958
C
16
H
10
uid
387
id
19904
symmetry
C
2v
scaling factor
0.958
C
16
H
10
O
uid
433
id
19950
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
435
id
19952
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
437
id
19954
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
439
id
19956
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
447
id
19964
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
449
id
19966
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
451
id
19968
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
453
id
19970
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
455
id
19972
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
457
id
19974
symmetry
C
1
scaling factor
0.958
C
16
H
10
O
uid
459
id
19976
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
461
id
19978
symmetry
C
s
scaling factor
0.958
C
16
H
10
N
2
uid
299
id
19819
symmetry
C
2h
scaling factor
0.958
C
16
H
12
uid
335
id
19854
symmetry
C
2
scaling factor
0.958
C
16
H
12
uid
337
id
19856
symmetry
C
2h
scaling factor
0.958
C
16
H
11
O
uid
441
id
19958
symmetry
C
1
scaling factor
0.958
C
16
H
11
O
uid
443
id
19960
symmetry
C
1
scaling factor
0.958
C
16
H
11
O
uid
445
id
19962
symmetry
C
1
scaling factor
0.958
C
16
H
16
uid
336
id
19855
symmetry
C
2v
scaling factor
0.958
C
16
H
10
+
uid
360
id
19879
symmetry
D
2h
scaling factor
0.958
C
16
H
10
+
uid
388
id
19905
symmetry
C
2v
scaling factor
0.958
C
16
H
11
+
uid
1
id
19526
symmetry
C
2v
scaling factor
0.958
C
16
H
11
+
uid
2
id
19527
symmetry
C
s
scaling factor
0.958
C
16
H
11
+
uid
3
id
19528
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
434
id
19951
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
436
id
19953
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
438
id
19955
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
440
id
19957
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
448
id
19965
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
450
id
19967
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
452
id
19969
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
454
id
19971
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
456
id
19973
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
458
id
19975
symmetry
C
1
scaling factor
0.958
C
16
H
10
O
+
uid
460
id
19977
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
462
id
19979
symmetry
C
s
scaling factor
0.958
C
16
H
10
N
2
+
uid
300
id
19820
symmetry
C
2h
scaling factor
0.958
C
16
H
12
+
uid
361
id
19880
symmetry
C
2
scaling factor
0.958
C
16
H
12
+
uid
364
id
19883
symmetry
C
2h
scaling factor
0.958
C
16
H
11
O
+
uid
442
id
19959
symmetry
C
1
scaling factor
0.958
C
16
H
11
O
+
uid
444
id
19961
symmetry
C
1
scaling factor
0.958
C
16
H
11
O
+
uid
446
id
19963
symmetry
C
1
scaling factor
0.958
C
16
H
16
+
uid
362
id
19881
symmetry
C
s
scaling factor
0.958
C
16
H
16
+
uid
363
id
19882
symmetry
C
2v
scaling factor
0.958
C
17
H
11
N
uid
285
id
19805
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
uid
287
id
19807
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
uid
289
id
19809
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
uid
293
id
19813
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
uid
295
id
19815
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
uid
297
id
19817
symmetry
C
s
scaling factor
0.958
C
17
H
14
uid
342
id
19861
symmetry
C
1
scaling factor
0.958
C
17
H
11
N
+
uid
286
id
19806
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
+
uid
288
id
19808
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
+
uid
290
id
19810
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
+
uid
294
id
19814
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
+
uid
296
id
19816
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
+
uid
298
id
19818
symmetry
C
s
scaling factor
0.958
C
18
H
12
-
uid
210
id
19732
symmetry
D
2h
scaling factor
0.958
C
18
H
12
-
uid
211
id
19733
symmetry
C
2v
scaling factor
0.958
C
18
H
12
uid
280
id
19800
symmetry
C
s
scaling factor
0.958
C
18
H
12
uid
282
id
19802
symmetry
D
2h
scaling factor
0.958
C
18
H
12
uid
291
id
19811
symmetry
C
2h
scaling factor
0.958
C
18
H
24
uid
355
id
19874
symmetry
D
3
scaling factor
0.958
C
18
H
12
+
uid
281
id
19801
symmetry
C
s
scaling factor
0.958
C
18
H
12
+
uid
283
id
19803
symmetry
D
2h
scaling factor
0.958
C
18
H
12
+
uid
292
id
19812
symmetry
C
2h
scaling factor
0.958
C
19
H
11
-
uid
64
id
19586
symmetry
C
s
scaling factor
0.958
C
19
H
11
uid
57
id
19579
symmetry
C
2v
scaling factor
0.958
C
19
H
12
uid
58
id
19580
symmetry
C
s
scaling factor
0.958
C
19
H
12
uid
59
id
19581
symmetry
C
s
scaling factor
0.958
C
19
H
12
uid
60
id
19582
symmetry
C
s
scaling factor
0.958
C
19
H
12
uid
61
id
19583
symmetry
C
s
scaling factor
0.958
C
19
H
12
uid
62
id
19584
symmetry
C
s
scaling factor
0.958
C
19
H
12
uid
63
id
19585
symmetry
C
s
scaling factor
0.958
C
19
H
12
uid
348
id
19867
symmetry
C
1
scaling factor
0.958
C
19
H
14
uid
349
id
19868
symmetry
C
1
scaling factor
0.958
C
19
H
16
uid
350
id
19869
symmetry
C
1
scaling factor
0.958
C
19
H
18
uid
351
id
19870
symmetry
C
1
scaling factor
0.958
C
19
H
11
+
uid
56
id
19578
symmetry
C
s
scaling factor
0.958
C
19
H
14
+
uid
374
id
19892
symmetry
C
1
scaling factor
0.958
C
20
H
10
-
uid
160
id
19682
symmetry
C
1
scaling factor
0.958
C