WebMO Job Summary

198968: H2OBr(+1), Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry BrH2O(1+)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -2650.20894239 Hartree
Dipole Moment 4.6003 Debye
Server class (200036)
CPU time 5.7 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 306.0350330 10.20822988816
b 8.7887153 0.29315998670
c 8.6462291 0.28840715866

Partial Charges

Atom Symbol Charge
1 O -0.289498  
2 Br 0.501925  
3 H 0.393786  
4 H 0.393786  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -483.13078
2 - 2 - -62.78264
3 - 2 - -56.60636
4 - 2 - -56.59699
5 - 2 - -56.59684
6 - 2 - -19.54165
7 - 2 - -8.99981
8 - 2 - -6.84176
9 - 2 - -6.81246
10 - 2 - -6.81193
11 - 2 - -2.94917
12 - 2 - -2.94153
13 - 2 - -2.94109
14 - 2 - -2.91798
15 - 2 - -2.91797
16 - 2 - -1.41014
17 - 2 - -1.0533
18 - 2 - -0.91236
19 - 2 - -0.80485
20 - 2 - -0.72501
21 - 2 - -0.56387
22 - 2 - -0.55343
23 - 0 - -0.41084
24 - 0 - -0.23379
25 - 0 - -0.16947
26 - 0 - -0.1314
27 - 0 - -0.10139
28 - 0 - -0.08262
29 - 0 - -0.07097
30 - 0 - -0.05205
31 - 0 - -0.0459
32 - 0 - -0.04299
33 - 0 - 0.03247
34 - 0 - 0.05995
35 - 0 - 0.08665
36 - 0 - 0.11944
37 - 0 - 0.13735
38 - 0 - 0.15731
39 - 0 - 0.19257
40 - 0 - 0.20745
41 - 0 - 0.22876
42 - 0 - 0.23976
43 - 0 - 0.26708
44 - 0 - 0.50492
45 - 0 - 0.64212
46 - 0 - 0.6526
47 - 0 - 0.70811
48 - 0 - 0.86333
49 - 0 - 0.95575
50 - 0 - 1.07036
51 - 0 - 1.27213
52 - 0 - 1.30475
53 - 0 - 1.31907
54 - 0 - 1.38027
55 - 0 - 1.52522
56 - 0 - 1.53792
57 - 0 - 1.56997
58 - 0 - 1.57133
59 - 0 - 1.61986
60 - 0 - 1.64166
61 - 0 - 1.68928
62 - 0 - 1.76844
63 - 0 - 1.82719
64 - 0 - 1.89164
65 - 0 - 2.04922
66 - 0 - 2.20864
67 - 0 - 2.21148
68 - 0 - 2.53565
69 - 0 - 2.60118
70 - 0 - 4.57885
71 - 0 - 4.93874
72 - 0 - 5.40991
73 - 0 - 5.8956
74 - 0 - 5.8977
75 - 0 - 5.90754
76 - 0 - 5.91723
77 - 0 - 5.94013
78 - 0 - 6.23588
79 - 0 - 6.45351
80 - 0 - 6.47101
81 - 0 - 6.52211
82 - 0 - 6.72597
83 - 0 - 6.82822
84 - 0 - 7.25553
85 - 0 - 7.26466
86 - 0 - 7.34381
87 - 0 - 47.59332
88 - 0 - 49.48323
89 - 0 - 289.44084
90 - 0 - 289.4484
91 - 0 - 289.56397102
92 - 0 - 999.9
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 O -0.69582  
2 Br 0.55387  
3 H 0.57098  
4 H 0.57098  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 O1 Cor(1S) 1.999738974 - -19.359725350
2 O1 Val(2S) 1.719773267 - -1.337435912
3 O1 Ryd(4S) 0.001451501 - 0.821042620
4 O1 Ryd(3S) 0.000182824 - 0.651697177
5 O1 Ryd(5S) 0.000000539 - 49.331783484
6 O1 Val(2p) 1.867850041 - -0.698159460
7 O1 Ryd(4p) 0.000450377 - 0.620957632
8 O1 Ryd(3p) 0.000739320 - 0.048194134
9 O1 Ryd(5p) 0.000036747 - 4.693472882
10 O1 Val(2p) 1.528445104 - -0.707365729
11 O1 Ryd(4p) 0.000577026 - 0.680282245
12 O1 Ryd(3p) 0.000723330 - 0.089287179
13 O1 Ryd(5p) 0.000008124 - 4.641489098
14 O1 Val(2p) 1.565652941 - -0.696370197
15 O1 Ryd(4p) 0.001818465 - 0.574280488
16 O1 Ryd(3p) 0.000049454 - 0.132843475
17 O1 Ryd(5p) 0.000000562 - 5.056864116
18 O1 Ryd(3d) 0.001995181 - 1.397491754
19 O1 Ryd(4d) 0.000007364 - 6.402891650
20 O1 Ryd(3d) 0.001758880 - 1.891489356
21 O1 Ryd(4d) 0.000076379 - 6.589817262
22 O1 Ryd(3d) 0.000531085 - 1.602512855
23 O1 Ryd(4d) 0.000064749 - 6.473855922
24 O1 Ryd(3d) 0.003002022 - 1.418164804
25 O1 Ryd(4d) 0.000041385 - 6.482332989
26 O1 Ryd(3d) 0.000835819 - 1.672349012
27 O1 Ryd(4d) 0.000008745 - 6.536794411
28 Br2 Cor(1S) 1.999999999 - -482.092218979
29 Br2 Cor(2S) 1.999999902 - -61.566864174
30 Br2 Cor(3S) 1.999967012 - -11.149315308
31 Br2 Val(4S) 1.967481649 - -1.115365860
32 Br2 Ryd(6S) 0.000756973 - 0.465006218
33 Br2 Ryd(5S) 0.000043538 - 0.163627600
34 Br2 Ryd(7S) 0.000006641 - 11.268650144
35 Br2 Ryd(8S) 0.000000190 - 93.303889802
36 Br2 Ryd(9S) 0.000000000 - 969.238373813
37 Br2 Cor(2p) 1.999999977 - -56.596278251
38 Br2 Cor(3p) 1.999997149 - -6.811650937
39 Br2 Val(4p) 1.996745188 - -0.562287454
40 Br2 Ryd(5p) 0.000256080 - 0.162420409
41 Br2 Ryd(7p) 0.000030310 - 1.293499848
42 Br2 Ryd(6p) 0.000014338 - 0.920264706
43 Br2 Ryd(8p) 0.000000719 - 11.926803729
44 Br2 Ryd(9p) 0.000000004 - 284.250814607
45 Br2 Cor(2p) 1.999999861 - -56.605711064
46 Br2 Cor(3p) 1.999987420 - -6.839654756
47 Br2 Val(4p) 0.477055991 - -0.511036542
48 Br2 Ryd(5p) 0.002990707 - 0.256045415
49 Br2 Ryd(7p) 0.000040283 - 1.421068451
50 Br2 Ryd(6p) 0.000047553 - 1.010971194
51 Br2 Ryd(8p) 0.000002813 - 11.940331604
52 Br2 Ryd(9p) 0.000000018 - 284.249747217
53 Br2 Cor(2p) 1.999999955 - -56.596423118
54 Br2 Cor(3p) 1.999993277 - -6.812162604
55 Br2 Val(4p) 1.991708145 - -0.565151263
56 Br2 Ryd(5p) 0.000180074 - 0.162219074
57 Br2 Ryd(7p) 0.000020808 - 1.297756299
58 Br2 Ryd(6p) 0.000007562 - 0.923319239
59 Br2 Ryd(8p) 0.000000325 - 11.927918878
60 Br2 Ryd(9p) 0.000000003 - 284.250762431
61 Br2 Cor(3d) 1.999980744 - -2.941036054
62 Br2 Ryd(4d) 0.002413506 - 0.286139647
63 Br2 Ryd(5d) 0.000075032 - 1.488020492
64 Br2 Ryd(6d) 0.000000584 - 5.884959523
65 Br2 Cor(3d) 1.999993563 - -2.917968563
66 Br2 Ryd(4d) 0.000075069 - 0.211652399
67 Br2 Ryd(5d) 0.000021810 - 1.414291520
68 Br2 Ryd(6d) 0.000001175 - 5.889287982
69 Br2 Cor(3d) 1.999967457 - -2.941461052
70 Br2 Ryd(4d) 0.001722483 - 0.318542733
71 Br2 Ryd(5d) 0.000040423 - 1.491923607
72 Br2 Ryd(6d) 0.000000573 - 5.888425001
73 Br2 Cor(3d) 1.999887082 - -2.940719789
74 Br2 Ryd(4d) 0.003392203 - 0.477210209
75 Br2 Ryd(5d) 0.000127255 - 1.517254173
76 Br2 Ryd(6d) 0.000003630 - 5.941956637
77 Br2 Cor(3d) 1.999957495 - -2.925813982
78 Br2 Ryd(4d) 0.001048222 - 0.295091755
79 Br2 Ryd(5d) 0.000085931 - 1.437612740
80 Br2 Ryd(6d) 0.000002338 - 5.902811543
81 H3 Val(1S) 0.425797009 - -0.182808174
82 H3 Ryd(3S) 0.001003595 - 1.178672757
83 H3 Ryd(2S) 0.000171889 - 0.858508934
84 H3 Ryd(2p) 0.000926204 - 1.550256473
85 H3 Ryd(2p) 0.000468529 - 1.510824537
86 H3 Ryd(2p) 0.000657153 - 2.080475628
87 H4 Val(1S) 0.425797009 - -0.182808174
88 H4 Ryd(3S) 0.001003595 - 1.178672757
89 H4 Ryd(2S) 0.000171889 - 0.858508934
90 H4 Ryd(2p) 0.000926204 - 1.550256473
91 H4 Ryd(2p) 0.000468529 - 1.510824537
92 H4 Ryd(2p) 0.000657153 - 2.080475628

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)O1(Br2) 1s(16.81%)p4.94(83.08%)d0.01(0.11%) 1.546240165 - -0.830651327
2 BD(1)Br2(O1) 2s(2.18%)p44.56(96.94%)d0.41(0.88%) 0.452762319 - -0.498675108
3 BD(1)O1(H3) 1s(27.33%)p2.66(72.57%)d0.00(0.09%) 1.575677960 - -0.869852601
4 BD(1)H3(O1) 3s(99.84%)p0.00(0.16%) 0.426501250 - -0.176850283
5 BD(1)O1(H4) 1s(27.33%)p2.66(72.57%)d0.00(0.09%) 1.575677960 - -0.869852601
6 BD(1)H4(O1) 4s(99.84%)p0.00(0.16%) 0.426501250 - -0.176850283
7 CR(1)O1 s(100.00%) 1.999738948 - -19.359862027
8 CR(1)Br2 s(100.00%) 1.999999999 - -482.092218973
9 CR(2)Br2 s(100.00%) 1.999999902 - -61.566863945
10 CR(3)Br2 s(100.00%) 1.999967011 - -11.149294457
11 CR(4)Br2 s(0.00%)p1.00(100.00%) 1.999999977 - -56.596278351
12 CR(5)Br2 s(0.00%)p1.00(100.00%) 1.999997148 - -6.811652499
13 CR(6)Br2 s(0.00%)p1.00(100.00%) 1.999999861 - -56.605710889
14 CR(7)Br2 s(0.00%)p1.00(100.00%) 1.999987418 - -6.839652918
15 CR(8)Br2 s(0.00%)p1.00(100.00%) 1.999999955 - -56.596423397
16 CR(9)Br2 s(0.00%)p1.00(100.00%) 1.999993261 - -6.812168626
17 CR(10)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999980742 - -2.941036106
18 CR(11)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999993563 - -2.917968565
19 CR(12)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999967416 - -2.941461299
20 CR(13)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999887098 - -2.940719975
21 CR(14)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 1.999957666 - -2.925814073
22 LP(1)O1 s(28.55%)p2.50(71.33%)d0.00(0.13%) 1.995805380 - -0.863639201
23 LP(1)Br2 s(90.04%)p0.11(9.96%)d0.00(0.01%) 1.999755798 - -1.065984674
24 LP(2)Br2 s(7.90%)p11.65(92.07%)d0.00(0.03%) 1.997613314 - -0.605143704
25 LP(3)Br2 s(0.00%)p1.00(99.94%)d0.00(0.06%) 1.993039026 - -0.565347397
26 RY*(1)O1 s(0.00%)p1.00(66.28%)d0.51(33.72%) 0.001615352 - 0.877109618
27 RY*(2)O1 s(14.93%)p1.50(22.42%)d4.19(62.64%) 0.000831581 - 0.978758884
28 RY*(3)O1 s(3.83%)p8.72(33.39%)d16.40(62.78%) 0.000167438 - 1.288993631
29 RY*(4)O1 s(4.01%)p18.67(74.91%)d5.25(21.08%) 0.000013764 - 0.917497681
30 RY*(5)O1 s(0.00%)p1.00(97.11%)d0.03(2.89%) 0.000011478 - 0.107421179
31 RY*(6)O1 s(0.01%)p1.00(99.92%)d0.00(0.07%) 0.000002215 - 4.689817134
32 RY*(7)O1 s(42.32%)p1.23(51.89%)d0.14(5.79%) 0.000001279 - 0.707608702
33 RY*(8)O1 s(6.90%)p12.17(84.03%)d1.31(9.07%) 0.000008323 - 0.189361967
34 RY*(9)O1 s(6.96%)p12.85(89.48%)d0.51(3.55%) 0.000010277 - 0.056914296
35 RY*(10)O1 s(96.71%)p0.00(0.27%)d0.03(3.01%) 0.000005223 - 0.838478561
36 RY*(11)O1 s(99.94%)p0.00(0.01%)d0.00(0.05%) 0.000000005 - 49.309141753
37 RY*(12)O1 s(0.00%)p1.00(99.99%)d0.00(0.01%) 0.000000002 - 5.063265236
38 RY*(13)O1 s(24.11%)p1.58(38.07%)d1.57(37.82%) 0.000004607 - 1.013344774
39 RY*(14)O1 s(0.01%)p1.00(0.12%)d99.99(99.88%) 0.000000033 - 6.416261460
40 RY*(15)O1 s(0.00%)p1.00(1.77%)d55.49(98.23%) 0.000000071 - 1.886541076
41 RY*(16)O1 s(0.00%)p1.00(1.06%)d93.56(98.94%) 0.000000007 - 6.539602482
42 RY*(17)O1 s(0.00%)p1.00(33.66%)d1.97(66.34%) 0.000000178 - 1.367250212
43 RY*(18)O1 s(0.00%)p1.00(0.25%)d99.99(99.75%) 0.000000001 - 6.475072613
44 RY*(19)O1 s(0.01%)p99.99(99.97%)d1.36(0.02%) 0.000000020 - 4.638873881
45 RY*(20)O1 s(0.05%)p35.93(1.64%)d99.99(98.32%) 0.000001095 - 6.378038383
46 RY*(21)O1 s(0.15%)p26.64(3.92%)d99.99(95.94%) 0.000006525 - 1.555189082
47 RY*(22)O1 s(0.04%)p7.54(0.27%)d99.99(99.69%) 0.000000316 - 6.510153047
48 RY*(1)Br2 s(0.37%)p31.21(11.54%)d99.99(88.09%) 0.001885439 - 0.418725277
49 RY*(2)Br2 s(0.00%)p1.00(4.92%)d19.34(95.08%) 0.000733778 - 0.282733573
50 RY*(3)Br2 s(12.14%)p0.89(10.81%)d6.35(77.06%) 0.000566660 - 0.505079863
51 RY*(4)Br2 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000128 - 93.289727330
52 RY*(5)Br2 s(100.00%)p0.00(0.00%)d0.00(0.00%) 0.000000000 - 969.235852115
53 RY*(6)Br2 s(4.46%)p6.10(27.20%)d15.34(68.34%) 0.000003668 - 0.663452712
54 RY*(7)Br2 s(4.31%)p21.86(94.30%)d0.32(1.38%) 0.000000495 - 1.160424658
55 RY*(8)Br2 s(2.58%)p37.74(97.36%)d0.02(0.06%) 0.000001343 - 0.977843779
56 RY*(9)Br2 s(0.00%)p1.00(99.97%)d0.00(0.03%) 0.000000309 - 11.929091084
57 RY*(10)Br2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000004 - 284.250654440
58 RY*(11)Br2 s(8.07%)p11.07(89.41%)d0.31(2.52%) 0.000006102 - 0.241927862
59 RY*(12)Br2 s(0.28%)p99.99(96.69%)d10.64(3.03%) 0.000000585 - 1.454839434
60 RY*(13)Br2 s(3.32%)p29.11(96.68%)d0.00(0.00%) 0.000002478 - 0.980754148
61 RY*(14)Br2 s(0.05%)p99.99(99.69%)d5.51(0.26%) 0.000000859 - 11.924525387
62 RY*(15)Br2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000017 - 284.250898476
63 RY*(16)Br2 s(0.00%)p1.00(98.77%)d0.01(1.23%) 0.000001389 - 0.172648374
64 RY*(17)Br2 s(0.00%)p1.00(58.74%)d0.70(41.26%) 0.000000828 - 0.849893238
65 RY*(18)Br2 s(0.00%)p1.00(99.00%)d0.01(1.00%) 0.000000709 - 0.915233045
66 RY*(19)Br2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000293 - 11.932137718
67 RY*(20)Br2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000003 - 284.250332635
68 RY*(21)Br2 s(54.60%)p0.75(41.22%)d0.08(4.18%) 0.000004303 - 0.261855164
69 RY*(22)Br2 s(3.87%)p3.31(12.81%)d21.55(83.33%) 0.000001570 - 1.331977097
70 RY*(23)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000296 - 5.882736828
71 RY*(24)Br2 s(0.00%)p1.00(30.20%)d2.31(69.80%) 0.000000670 - 0.573316661
72 RY*(25)Br2 s(0.00%)p1.00(8.42%)d10.87(91.58%) 0.000000730 - 1.516050532
73 RY*(26)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000688 - 5.885849268
74 RY*(27)Br2 s(99.84%)p0.00(0.08%)d0.00(0.08%) 0.000001466 - 0.262617941
75 RY*(28)Br2 s(0.00%)p0.00(0.01%)d1.00(99.99%) 0.000000090 - 1.509365743
76 RY*(29)Br2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000305 - 5.888741060
77 RY*(30)Br2 s(99.59%)p0.00(0.00%)d0.00(0.40%) 0.000000558 - 11.220551140
78 RY*(31)Br2 s(0.60%)p20.88(12.52%)d99.99(86.88%) 0.000006652 - 1.290304910
79 RY*(32)Br2 s(0.03%)p2.15(0.06%)d99.99(99.91%) 0.000001198 - 5.924325983
80 RY*(33)Br2 s(5.42%)p1.93(10.46%)d15.52(84.12%) 0.000004226 - 0.294798219
81 RY*(34)Br2 s(0.34%)p0.68(0.23%)d99.99(99.43%) 0.000000833 - 1.435099077
82 RY*(35)Br2 s(0.00%)p1.00(0.01%)d99.99(99.99%) 0.000000894 - 5.895601072
83 RY*(1)H3 s(56.22%)p0.78(43.78%) 0.001374358 - 1.218299773
84 RY*(2)H3 s(33.35%)p2.00(66.65%) 0.000663167 - 1.364981147
85 RY*(3)H3 s(34.98%)p1.86(65.02%) 0.000421017 - 1.423842822
86 RY*(4)H3 s(63.85%)p0.57(36.15%) 0.000057324 - 0.886523448
87 RY*(5)H3 s(11.76%)p7.51(88.24%) 0.000007261 - 2.279133248
88 RY*(1)H4 s(56.22%)p0.78(43.78%) 0.001374358 - 1.218299773
89 RY*(2)H4 s(33.35%)p2.00(66.65%) 0.000663167 - 1.364981147
90 RY*(3)H4 s(34.98%)p1.86(65.02%) 0.000421017 - 1.423842822
91 RY*(4)H4 s(63.85%)p0.57(36.15%) 0.000057324 - 0.886523448
92 RY*(5)H4 s(11.76%)p7.51(88.24%) 0.000007261 - 2.279133248

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)O1-Br2 1, 2 1.997375152 - -0.954187625
2 BD(1)O1-H3 3, 4 1.998080491 - -1.121880528
3 BD(1)O1-H4 5, 6 1.998080492 - -1.121880528
4 CR(1)O1 7 1.999738948 - -19.359862027
5 CR(1)Br2 8 1.999999999 - -482.092218973
6 CR(2)Br2 9 1.999999902 - -61.566863945
7 CR(3)Br2 10 1.999967011 - -11.149294457
8 CR(4)Br2 11 1.999999977 - -56.596278351
9 CR(5)Br2 12 1.999997148 - -6.811652499
10 CR(6)Br2 13 1.999999861 - -56.605710889
11 CR(7)Br2 14 1.999987417 - -6.839652914
12 CR(8)Br2 15 1.999999955 - -56.596423397
13 CR(9)Br2 16 1.999993259 - -6.812168622
14 CR(10)Br2 17 1.999980742 - -2.941036106
15 CR(11)Br2 18 1.999993563 - -2.917968565
16 CR(12)Br2 19 1.999967416 - -2.941461299
17 CR(13)Br2 20 1.999887098 - -2.940719975
18 CR(14)Br2 21 1.999957666 - -2.925814073
19 LP(1)O1 22 1.995805380 - -0.863639201
20 LP(1)Br2 23 1.999755798 - -1.065984674
21 LP(2)Br2 24 1.997613313 - -0.605143704
22 LP(3)Br2 25 1.993039025 - -0.565347397
23 RY*(1)O1 26 0.001615352 - 0.877109618
24 RY*(2)O1 27 0.000831581 - 0.978758884
25 RY*(3)O1 28 0.000167438 - 1.288993631
26 RY*(4)O1 29 0.000013764 - 0.917497681
27 RY*(5)O1 30 0.000011478 - 0.107421179
28 RY*(6)O1 31 0.000002215 - 4.689817134
29 RY*(7)O1 32 0.000001279 - 0.707608702
30 RY*(8)O1 33 0.000008323 - 0.189361967
31 RY*(9)O1 34 0.000010277 - 0.056914296
32 RY*(10)O1 35 0.000005223 - 0.838478561
33 RY*(11)O1 36 0.000000005 - 49.309141753
34 RY*(12)O1 37 0.000000002 - 5.063265236
35 RY*(13)O1 38 0.000004607 - 1.013344774
36 RY*(14)O1 39 0.000000033 - 6.416261460
37 RY*(15)O1 40 0.000000071 - 1.886541076
38 RY*(16)O1 41 0.000000007 - 6.539602482
39 RY*(17)O1 42 0.000000178 - 1.367250212
40 RY*(18)O1 43 0.000000001 - 6.475072613
41 RY*(19)O1 44 0.000000020 - 4.638873881
42 RY*(20)O1 45 0.000001095 - 6.378038383
43 RY*(21)O1 46 0.000006525 - 1.555189082
44 RY*(22)O1 47 0.000000316 - 6.510153047
45 RY*(1)Br2 48 0.001885439 - 0.418725277
46 RY*(2)Br2 49 0.000733778 - 0.282733573
47 RY*(3)Br2 50 0.000566660 - 0.505079863
48 RY*(4)Br2 51 0.000000128 - 93.289727330
49 RY*(5)Br2 52 0.000000000 - 969.235852115
50 RY*(6)Br2 53 0.000003668 - 0.663452712
51 RY*(7)Br2 54 0.000000495 - 1.160424658
52 RY*(8)Br2 55 0.000001343 - 0.977843779
53 RY*(9)Br2 56 0.000000309 - 11.929091084
54 RY*(10)Br2 57 0.000000004 - 284.250654440
55 RY*(11)Br2 58 0.000006102 - 0.241927862
56 RY*(12)Br2 59 0.000000585 - 1.454839434
57 RY*(13)Br2 60 0.000002478 - 0.980754148
58 RY*(14)Br2 61 0.000000859 - 11.924525387
59 RY*(15)Br2 62 0.000000017 - 284.250898476
60 RY*(16)Br2 63 0.000001389 - 0.172648374
61 RY*(17)Br2 64 0.000000828 - 0.849893238
62 RY*(18)Br2 65 0.000000709 - 0.915233045
63 RY*(19)Br2 66 0.000000293 - 11.932137718
64 RY*(20)Br2 67 0.000000003 - 284.250332635
65 RY*(21)Br2 68 0.000004303 - 0.261855164
66 RY*(22)Br2 69 0.000001570 - 1.331977097
67 RY*(23)Br2 70 0.000000296 - 5.882736828
68 RY*(24)Br2 71 0.000000670 - 0.573316661
69 RY*(25)Br2 72 0.000000730 - 1.516050532
70 RY*(26)Br2 73 0.000000688 - 5.885849268
71 RY*(27)Br2 74 0.000001466 - 0.262617941
72 RY*(28)Br2 75 0.000000090 - 1.509365743
73 RY*(29)Br2 76 0.000000305 - 5.888741060
74 RY*(30)Br2 77 0.000000558 - 11.220551140
75 RY*(31)Br2 78 0.000006652 - 1.290304910
76 RY*(32)Br2 79 0.000001198 - 5.924325983
77 RY*(33)Br2 80 0.000004226 - 0.294798219
78 RY*(34)Br2 81 0.000000833 - 1.435099077
79 RY*(35)Br2 82 0.000000894 - 5.895601072
80 RY*(1)H3 83 0.001374358 - 1.218299773
81 RY*(2)H3 84 0.000663167 - 1.364981147
82 RY*(3)H3 85 0.000421017 - 1.423842822
83 RY*(4)H3 86 0.000057324 - 0.886523448
84 RY*(5)H3 87 0.000007261 - 2.279133248
85 RY*(1)H4 88 0.001374358 - 1.218299773
86 RY*(2)H4 89 0.000663167 - 1.364981147
87 RY*(3)H4 90 0.000421017 - 1.423842822
88 RY*(4)H4 91 0.000057324 - 0.886523448
89 RY*(5)H4 92 0.000007261 - 2.279133248
90 BD*(1)O1-Br2 0.001627331 - -0.375138809
91 BD*(1)O1-H3 0.004098719 - 0.075177645
92 BD*(1)O1-H4 0.004098719 - 0.075177645

Quote

CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND