WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water)
Method	B3LYP
Stoichiometry	BrH2O(1+)
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-2650.31755716 Hartree
Dipole Moment	5.2312 Debye
Server	class (374578)
CPU time	8.8 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	303.2272551	10.11457249869
b	8.9783860	0.29948672024
c	8.8379002	0.29480061837

Atom	Symbol	Charge
1	O	-0.267921
2	H	0.408034
3	H	0.408034
4	Br	0.451853

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-482.93907
2	-	2	-	-62.59104
3	-	2	-	-56.41448
4	-	2	-	-56.40549
5	-	2	-	-56.40538
6	-	2	-	-19.34148
7	-	2	-	-8.80833
8	-	2	-	-6.64948
9	-	2	-	-6.62134
10	-	2	-	-6.62094
11	-	2	-	-2.75712
12	-	2	-	-2.7497
13	-	2	-	-2.74937
14	-	2	-	-2.72716
15	-	2	-	-2.72716
16	-	2	-	-1.21016
17	-	2	-	-0.86138
18	-	2	-	-0.70598
19	-	2	-	-0.608
20	-	2	-	-0.52782
21	-	2	-	-0.37423
22	-	2	-	-0.36434
23	-	0	-	-0.211
24	-	0	-	-0.03144
25	-	0	-	0.02771
26	-	0	-	0.02858
27	-	0	-	0.04642
28	-	0	-	0.07546
29	-	0	-	0.0911
30	-	0	-	0.13253
31	-	0	-	0.14368
32	-	0	-	0.14714
33	-	0	-	0.21523
34	-	0	-	0.24916
35	-	0	-	0.27222
36	-	0	-	0.30932
37	-	0	-	0.31979
38	-	0	-	0.33764
39	-	0	-	0.37271
40	-	0	-	0.37831
41	-	0	-	0.42052
42	-	0	-	0.42185
43	-	0	-	0.46899
44	-	0	-	0.70368
45	-	0	-	0.84621
46	-	0	-	0.85094
47	-	0	-	0.90694
48	-	0	-	1.07906
49	-	0	-	1.15177
50	-	0	-	1.26866
51	-	0	-	1.46632
52	-	0	-	1.52034
53	-	0	-	1.52221
54	-	0	-	1.58383
55	-	0	-	1.71504
56	-	0	-	1.72541
57	-	0	-	1.75687
58	-	0	-	1.75775
59	-	0	-	1.82896
60	-	0	-	1.83927
61	-	0	-	1.88178
62	-	0	-	1.97767
63	-	0	-	2.0263
64	-	0	-	2.09896
65	-	0	-	2.25733
66	-	0	-	2.4128
67	-	0	-	2.42045
68	-	0	-	2.74539
69	-	0	-	2.81389
70	-	0	-	4.77647
71	-	0	-	5.14622
72	-	0	-	5.60414
73	-	0	-	6.08562
74	-	0	-	6.08941
75	-	0	-	6.09908
76	-	0	-	6.10808
77	-	0	-	6.14552
78	-	0	-	6.43507
79	-	0	-	6.65471
80	-	0	-	6.67458
81	-	0	-	6.72774
82	-	0	-	6.92847
83	-	0	-	7.03992
84	-	0	-	7.44534
85	-	0	-	7.45433
86	-	0	-	7.54034
87	-	0	-	47.79513
88	-	0	-	49.68586
89	-	0	-	289.63317
90	-	0	-	289.63991
91	-	0	-	289.75648102
92	-	0	-	999.9
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	O	-0.68573
2	H	0.58324
3	H	0.58324
4	Br	0.51925

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	O1 Cor(1S)	1.999739504	-	-19.157657176
2	O1 Val(2S)	1.723689590	-	-1.140099041
3	O1 Ryd(4S)	0.001476595	-	1.019333380
4	O1 Ryd(3S)	0.000081342	-	0.878191921
5	O1 Ryd(5S)	0.000000752	-	49.543907311
6	O1 Val(2p)	1.863715066	-	-0.497998017
7	O1 Ryd(4p)	0.000342382	-	0.869372854
8	O1 Ryd(3p)	0.001050966	-	0.198748039
9	O1 Ryd(5p)	0.000038747	-	4.902813559
10	O1 Val(2p)	1.504011077	-	-0.505649532
11	O1 Ryd(4p)	0.000728051	-	0.921853184
12	O1 Ryd(3p)	0.000587981	-	0.244260661
13	O1 Ryd(5p)	0.000006596	-	4.826799783
14	O1 Val(2p)	1.580430927	-	-0.496789277
15	O1 Ryd(4p)	0.001291199	-	0.812740017
16	O1 Ryd(3p)	0.000112956	-	0.288664316
17	O1 Ryd(5p)	0.000000617	-	5.241641374
18	O1 Ryd(3d)	0.001925729	-	1.605452398
19	O1 Ryd(4d)	0.000008838	-	6.605256884
20	O1 Ryd(3d)	0.001875405	-	2.130189544
21	O1 Ryd(4d)	0.000073225	-	6.804584050
22	O1 Ryd(3d)	0.000521283	-	1.775032732
23	O1 Ryd(4d)	0.000059338	-	6.663782235
24	O1 Ryd(3d)	0.003097307	-	1.641324356
25	O1 Ryd(4d)	0.000042130	-	6.695156527
26	O1 Ryd(3d)	0.000819058	-	1.858113080
27	O1 Ryd(4d)	0.000007341	-	6.732711281
28	H2 Val(1S)	0.413680692	-	0.033737517
29	H2 Ryd(3S)	0.001007824	-	1.433101130
30	H2 Ryd(2S)	0.000175492	-	1.017423552
31	H2 Ryd(2p)	0.000824784	-	1.782271454
32	H2 Ryd(2p)	0.000446470	-	1.715045898
33	H2 Ryd(2p)	0.000622513	-	2.286225932
34	H3 Val(1S)	0.413680692	-	0.033737517
35	H3 Ryd(3S)	0.001007824	-	1.433101130
36	H3 Ryd(2S)	0.000175492	-	1.017423552
37	H3 Ryd(2p)	0.000824784	-	1.782271454
38	H3 Ryd(2p)	0.000446470	-	1.715045898
39	H3 Ryd(2p)	0.000622513	-	2.286225932
40	Br4 Cor(1S)	1.999999999	-	-481.907093219
41	Br4 Cor(2S)	1.999999905	-	-61.309017108
42	Br4 Cor(3S)	1.999964345	-	-11.016101811
43	Br4 Val(4S)	1.962432652	-	-0.925001795
44	Br4 Ryd(6S)	0.000833711	-	0.655533352
45	Br4 Ryd(5S)	0.000046763	-	0.205094457
46	Br4 Ryd(7S)	0.000006131	-	12.753646963
47	Br4 Ryd(8S)	0.000000140	-	93.129911211
48	Br4 Ryd(9S)	0.000000000	-	968.619084319
49	Br4 Cor(2p)	1.999999975	-	-56.404467487
50	Br4 Cor(3p)	1.999996912	-	-6.620842081
51	Br4 Val(4p)	1.997017541	-	-0.374646636
52	Br4 Ryd(5p)	0.000335354	-	0.328778693
53	Br4 Ryd(6p)	0.000051171	-	0.567306180
54	Br4 Ryd(7p)	0.000002764	-	1.937594558
55	Br4 Ryd(8p)	0.000000745	-	11.928261927
56	Br4 Ryd(9p)	0.000000004	-	284.665122572
57	Br4 Cor(2p)	1.999999855	-	-56.413475755
58	Br4 Cor(3p)	1.999986214	-	-6.647408896
59	Br4 Val(4p)	0.514550075	-	-0.320336159
60	Br4 Ryd(5p)	0.003487444	-	0.428105351
61	Br4 Ryd(6p)	0.000053648	-	0.608070109
62	Br4 Ryd(7p)	0.000042320	-	2.113259859
63	Br4 Ryd(8p)	0.000003025	-	11.954174920
64	Br4 Ryd(9p)	0.000000017	-	284.663221092
65	Br4 Cor(2p)	1.999999954	-	-56.404575019
66	Br4 Cor(3p)	1.999993086	-	-6.621217508
67	Br4 Val(4p)	1.993032081	-	-0.376588314
68	Br4 Ryd(5p)	0.000205887	-	0.329574200
69	Br4 Ryd(6p)	0.000032045	-	0.569804842
70	Br4 Ryd(7p)	0.000001003	-	1.944610950
71	Br4 Ryd(8p)	0.000000326	-	11.929735466
72	Br4 Ryd(9p)	0.000000003	-	284.665046316
73	Br4 Cor(3d)	1.999979354	-	-2.749307914
74	Br4 Ryd(4d)	0.002371297	-	0.505648046
75	Br4 Ryd(5d)	0.000060736	-	1.654388538
76	Br4 Ryd(6d)	0.000000793	-	6.077586681
77	Br4 Cor(3d)	1.999993537	-	-2.727157422
78	Br4 Ryd(4d)	0.000041029	-	0.429464979
79	Br4 Ryd(5d)	0.000017555	-	1.572909787
80	Br4 Ryd(6d)	0.000001110	-	6.079826456
81	Br4 Cor(3d)	1.999966426	-	-2.749623348
82	Br4 Ryd(4d)	0.001457155	-	0.533841036
83	Br4 Ryd(5d)	0.000020456	-	1.657383881
84	Br4 Ryd(6d)	0.000000699	-	6.081492614
85	Br4 Cor(3d)	1.999870691	-	-2.748983418
86	Br4 Ryd(4d)	0.003631550	-	0.698220298
87	Br4 Ryd(5d)	0.000111280	-	1.682573988
88	Br4 Ryd(6d)	0.000003716	-	6.138366758
89	Br4 Cor(3d)	1.999952402	-	-2.734620839
90	Br4 Ryd(4d)	0.001119115	-	0.514370629
91	Br4 Ryd(5d)	0.000074365	-	1.597040225
92	Br4 Ryd(6d)	0.000002087	-	6.094946043

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)O1(H2) 1s(27.00%)p2.70(72.91%)d0.00(0.09%)	1.587322428	-	-0.668150919
2	BD(1)H2(O1) 2s(99.83%)p0.00(0.17%)	0.414386829	-	0.039897874
3	BD(1)O1(H3) 1s(27.00%)p2.70(72.91%)d0.00(0.09%)	1.587322428	-	-0.668150919
4	BD(1)H3(O1) 3s(99.83%)p0.00(0.17%)	0.414386829	-	0.039897874
5	BD(1)O1(Br4) 1s(16.03%)p5.23(83.84%)d0.01(0.13%)	1.513323525	-	-0.625236540
6	BD(1)Br4(O1) 4s(2.57%)p37.52(96.54%)d0.35(0.89%)	0.485815695	-	-0.308091222
7	CR(1)O1 s(100.00%)	1.999739476	-	-19.157807685
8	CR(1)Br4 s(100.00%)	1.999999999	-	-481.907093203
9	CR(2)Br4 s(100.00%)	1.999999905	-	-61.309016842
10	CR(3)Br4 s(100.00%)	1.999964348	-	-11.016081399
11	CR(4)Br4 s(0.00%)p1.00(100.00%)	1.999999975	-	-56.404467605
12	CR(5)Br4 s(0.00%)p1.00(100.00%)	1.999996911	-	-6.620843807
13	CR(6)Br4 s(0.00%)p1.00(100.00%)	1.999999855	-	-56.413475582
14	CR(7)Br4 s(0.00%)p1.00(100.00%)	1.999986213	-	-6.647406888
15	CR(8)Br4 s(0.00%)p1.00(100.00%)	1.999999954	-	-56.404575317
16	CR(9)Br4 s(0.00%)p1.00(100.00%)	1.999993072	-	-6.621223824
17	CR(10)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999979350	-	-2.749307992
18	CR(11)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999993536	-	-2.727157422
19	CR(12)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999966380	-	-2.749623599
20	CR(13)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999870685	-	-2.748983561
21	CR(14)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	1.999952584	-	-2.734620923
22	LP(1)O1 s(30.00%)p2.33(69.88%)d0.00(0.12%)	1.995814032	-	-0.673906936
23	LP(1)Br4 s(91.80%)p0.09(8.20%)d0.00(0.00%)	1.999815151	-	-0.886041722
24	LP(2)Br4 s(5.76%)p16.37(94.23%)d0.00(0.02%)	1.997783886	-	-0.406090029
25	LP(3)Br4 s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.993907164	-	-0.376715650
26	RY*(1)O1 s(0.00%)p1.00(57.26%)d0.75(42.74%)	0.001249279	-	1.176883342
27	RY*(2)O1 s(9.84%)p2.55(25.11%)d6.61(65.05%)	0.000752089	-	1.162154050
28	RY*(3)O1 s(1.49%)p22.91(34.19%)d43.11(64.32%)	0.000143216	-	1.478630346
29	RY*(4)O1 s(15.98%)p4.83(77.15%)d0.43(6.87%)	0.000029168	-	0.687105694
30	RY*(5)O1 s(16.69%)p4.85(80.91%)d0.14(2.40%)	0.000007289	-	0.399579122
31	RY*(6)O1 s(0.03%)p99.99(99.97%)d0.13(0.00%)	0.000002258	-	4.895572184
32	RY*(7)O1 s(0.44%)p99.99(70.73%)d64.88(28.83%)	0.000002107	-	0.855276782
33	RY*(8)O1 s(86.28%)p0.15(12.53%)d0.01(1.19%)	0.000002553	-	0.968164035
34	RY*(9)O1 s(0.00%)p1.00(98.89%)d0.01(1.11%)	0.000010996	-	0.258951596
35	RY*(10)O1 s(51.36%)p0.89(45.57%)d0.06(3.07%)	0.000001948	-	0.926723944
36	RY*(11)O1 s(99.94%)p0.00(0.02%)d0.00(0.04%)	0.000000006	-	49.524927740
37	RY*(12)O1 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000000003	-	5.271085104
38	RY*(13)O1 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.000000083	-	4.824608930
39	RY*(14)O1 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000042	-	6.618315012
40	RY*(15)O1 s(0.00%)p1.00(1.24%)d79.72(98.76%)	0.000000053	-	2.134885681
41	RY*(16)O1 s(0.00%)p1.00(1.27%)d77.84(98.73%)	0.000000007	-	6.741129105
42	RY*(17)O1 s(0.00%)p1.00(41.13%)d1.43(58.87%)	0.000000251	-	1.470209769
43	RY*(18)O1 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000000001	-	6.658397296
44	RY*(19)O1 s(17.76%)p2.74(48.67%)d1.89(33.57%)	0.000003108	-	1.088827898
45	RY*(20)O1 s(0.02%)p26.85(0.44%)d99.99(99.54%)	0.000001516	-	6.679629028
46	RY*(21)O1 s(0.11%)p43.81(4.95%)d99.99(94.94%)	0.000005708	-	1.709218332
47	RY*(22)O1 s(0.02%)p5.05(0.11%)d99.99(99.87%)	0.000000427	-	6.724714448
48	RY*(1)H2 s(66.29%)p0.51(33.71%)	0.001288032	-	1.486779958
49	RY*(2)H2 s(24.93%)p3.01(75.07%)	0.000626360	-	1.474504781
50	RY*(3)H2 s(36.14%)p1.77(63.86%)	0.000403202	-	1.644291084
51	RY*(4)H2 s(64.06%)p0.56(35.94%)	0.000046912	-	1.120019620
52	RY*(5)H2 s(8.74%)p10.45(91.26%)	0.000006441	-	2.502312167
53	RY*(1)H3 s(66.29%)p0.51(33.71%)	0.001288032	-	1.486779958
54	RY*(2)H3 s(24.93%)p3.01(75.07%)	0.000626360	-	1.474504781
55	RY*(3)H3 s(36.14%)p1.77(63.86%)	0.000403202	-	1.644291084
56	RY*(4)H3 s(64.06%)p0.56(35.94%)	0.000046912	-	1.120019620
57	RY*(5)H3 s(8.74%)p10.45(91.26%)	0.000006441	-	2.502312167
58	RY*(1)Br4 s(0.28%)p37.83(10.73%)d99.99(88.98%)	0.002211756	-	0.571359551
59	RY*(2)Br4 s(0.00%)p1.00(5.14%)d18.47(94.86%)	0.000896838	-	0.470540455
60	RY*(3)Br4 s(13.38%)p0.79(10.56%)d5.68(76.05%)	0.000573599	-	0.690983341
61	RY*(4)Br4 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000122	-	93.133858135
62	RY*(5)Br4 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	-	968.616847003
63	RY*(6)Br4 s(0.10%)p99.99(83.66%)d99.99(16.24%)	0.000006056	-	0.728864032
64	RY*(7)Br4 s(0.02%)p99.99(99.88%)d6.05(0.10%)	0.000000764	-	0.400583557
65	RY*(8)Br4 s(0.07%)p99.99(99.63%)d4.61(0.30%)	0.000000885	-	1.937198690
66	RY*(9)Br4 s(0.00%)p1.00(99.96%)d0.00(0.03%)	0.000000284	-	11.930383915
67	RY*(10)Br4 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000003	-	284.665179702
68	RY*(11)Br4 s(0.02%)p99.99(99.91%)d3.18(0.07%)	0.000007533	-	0.435175708
69	RY*(12)Br4 s(27.01%)p2.70(72.96%)d0.00(0.03%)	0.000000514	-	0.595154189
70	RY*(13)Br4 s(0.09%)p99.99(99.91%)d0.06(0.01%)	0.000003039	-	1.899662949
71	RY*(14)Br4 s(0.06%)p99.99(99.64%)d4.74(0.30%)	0.000000730	-	11.937202064
72	RY*(15)Br4 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000015	-	284.663233927
73	RY*(16)Br4 s(0.00%)p1.00(98.31%)d0.02(1.69%)	0.000001360	-	0.342189100
74	RY*(17)Br4 s(0.00%)p1.00(49.91%)d1.00(50.09%)	0.000000990	-	0.499302093
75	RY*(18)Br4 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000832	-	1.944539348
76	RY*(19)Br4 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000000273	-	11.935025074
77	RY*(20)Br4 s(0.00%)p1.00(100.00%)	0.000000003	-	284.664983542
78	RY*(21)Br4 s(99.90%)p0.00(0.10%)d0.00(0.01%)	0.000001265	-	0.283084377
79	RY*(22)Br4 s(15.90%)p0.40(6.32%)d4.89(77.79%)	0.000000916	-	1.451460029
80	RY*(23)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000297	-	6.075864696
81	RY*(24)Br4 s(0.00%)p1.00(37.07%)d1.70(62.93%)	0.000000415	-	0.459945886
82	RY*(25)Br4 s(0.00%)p1.00(9.58%)d9.44(90.42%)	0.000000527	-	1.621069565
83	RY*(26)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000629	-	6.077214467
84	RY*(27)Br4 s(23.17%)p0.37(8.64%)d2.94(68.19%)	0.000002216	-	0.850367445
85	RY*(28)Br4 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000077	-	1.697363422
86	RY*(29)Br4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000303	-	6.081651777
87	RY*(30)Br4 s(99.73%)p0.00(0.00%)d0.00(0.27%)	0.000000830	-	12.720739869
88	RY*(31)Br4 s(7.47%)p0.47(3.50%)d11.91(89.03%)	0.000006118	-	1.558080655
89	RY*(32)Br4 s(0.05%)p1.06(0.05%)d99.99(99.91%)	0.000001079	-	6.120155941
90	RY*(33)Br4 s(12.09%)p0.44(5.30%)d6.83(82.61%)	0.000003953	-	0.542199074
91	RY*(34)Br4 s(0.55%)p0.49(0.27%)d99.99(99.19%)	0.000000740	-	1.603436385
92	RY*(35)Br4 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000000820	-	6.089449195

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)O1-H2	1, 2	1.998039869	-	-0.914271126
2	BD(1)O1-H3	3, 4	1.998039869	-	-0.914271127
3	BD(1)O1-Br4	5, 6	1.997552376	-	-0.760239988
4	CR(1)O1	7	1.999739476	-	-19.157807685
5	CR(1)Br4	8	1.999999999	-	-481.907093203
6	CR(2)Br4	9	1.999999905	-	-61.309016842
7	CR(3)Br4	10	1.999964348	-	-11.016081399
8	CR(4)Br4	11	1.999999975	-	-56.404467605
9	CR(5)Br4	12	1.999996911	-	-6.620843807
10	CR(6)Br4	13	1.999999855	-	-56.413475582
11	CR(7)Br4	14	1.999986212	-	-6.647406885
12	CR(8)Br4	15	1.999999954	-	-56.404575317
13	CR(9)Br4	16	1.999993071	-	-6.621223820
14	CR(10)Br4	17	1.999979350	-	-2.749307992
15	CR(11)Br4	18	1.999993536	-	-2.727157422
16	CR(12)Br4	19	1.999966380	-	-2.749623599
17	CR(13)Br4	20	1.999870685	-	-2.748983561
18	CR(14)Br4	21	1.999952584	-	-2.734620923
19	LP(1)O1	22	1.995814032	-	-0.673906936
20	LP(1)Br4	23	1.999815151	-	-0.886041722
21	LP(2)Br4	24	1.997783885	-	-0.406090029
22	LP(3)Br4	25	1.993907163	-	-0.376715650
23	RY*(1)O1	26	0.001249279	-	1.176883342
24	RY*(2)O1	27	0.000752089	-	1.162154050
25	RY*(3)O1	28	0.000143216	-	1.478630346
26	RY*(4)O1	29	0.000029168	-	0.687105694
27	RY*(5)O1	30	0.000007289	-	0.399579122
28	RY*(6)O1	31	0.000002258	-	4.895572184
29	RY*(7)O1	32	0.000002107	-	0.855276782
30	RY*(8)O1	33	0.000002553	-	0.968164035
31	RY*(9)O1	34	0.000010996	-	0.258951596
32	RY*(10)O1	35	0.000001948	-	0.926723944
33	RY*(11)O1	36	0.000000006	-	49.524927740
34	RY*(12)O1	37	0.000000003	-	5.271085104
35	RY*(13)O1	38	0.000000083	-	4.824608930
36	RY*(14)O1	39	0.000000042	-	6.618315012
37	RY*(15)O1	40	0.000000053	-	2.134885681
38	RY*(16)O1	41	0.000000007	-	6.741129105
39	RY*(17)O1	42	0.000000251	-	1.470209769
40	RY*(18)O1	43	0.000000001	-	6.658397296
41	RY*(19)O1	44	0.000003108	-	1.088827898
42	RY*(20)O1	45	0.000001516	-	6.679629028
43	RY*(21)O1	46	0.000005708	-	1.709218332
44	RY*(22)O1	47	0.000000427	-	6.724714448
45	RY*(1)H2	48	0.001288032	-	1.486779958
46	RY*(2)H2	49	0.000626360	-	1.474504781
47	RY*(3)H2	50	0.000403202	-	1.644291084
48	RY*(4)H2	51	0.000046912	-	1.120019620
49	RY*(5)H2	52	0.000006441	-	2.502312167
50	RY*(1)H3	53	0.001288032	-	1.486779958
51	RY*(2)H3	54	0.000626360	-	1.474504781
52	RY*(3)H3	55	0.000403202	-	1.644291084
53	RY*(4)H3	56	0.000046912	-	1.120019620
54	RY*(5)H3	57	0.000006441	-	2.502312167
55	RY*(1)Br4	58	0.002211756	-	0.571359551
56	RY*(2)Br4	59	0.000896838	-	0.470540455
57	RY*(3)Br4	60	0.000573599	-	0.690983341
58	RY*(4)Br4	61	0.000000122	-	93.133858135
59	RY*(5)Br4	62	0.000000000	-	968.616847003
60	RY*(6)Br4	63	0.000006056	-	0.728864032
61	RY*(7)Br4	64	0.000000764	-	0.400583557
62	RY*(8)Br4	65	0.000000885	-	1.937198690
63	RY*(9)Br4	66	0.000000284	-	11.930383915
64	RY*(10)Br4	67	0.000000003	-	284.665179702
65	RY*(11)Br4	68	0.000007533	-	0.435175708
66	RY*(12)Br4	69	0.000000514	-	0.595154189
67	RY*(13)Br4	70	0.000003039	-	1.899662949
68	RY*(14)Br4	71	0.000000730	-	11.937202064
69	RY*(15)Br4	72	0.000000015	-	284.663233927
70	RY*(16)Br4	73	0.000001360	-	0.342189100
71	RY*(17)Br4	74	0.000000990	-	0.499302093
72	RY*(18)Br4	75	0.000000832	-	1.944539348
73	RY*(19)Br4	76	0.000000273	-	11.935025074
74	RY*(20)Br4	77	0.000000003	-	284.664983542
75	RY*(21)Br4	78	0.000001265	-	0.283084377
76	RY*(22)Br4	79	0.000000916	-	1.451460029
77	RY*(23)Br4	80	0.000000297	-	6.075864696
78	RY*(24)Br4	81	0.000000415	-	0.459945886
79	RY*(25)Br4	82	0.000000527	-	1.621069565
80	RY*(26)Br4	83	0.000000629	-	6.077214467
81	RY*(27)Br4	84	0.000002216	-	0.850367445
82	RY*(28)Br4	85	0.000000077	-	1.697363422
83	RY*(29)Br4	86	0.000000303	-	6.081651777
84	RY*(30)Br4	87	0.000000830	-	12.720739869
85	RY*(31)Br4	88	0.000006118	-	1.558080655
86	RY*(32)Br4	89	0.000001079	-	6.120155941
87	RY*(33)Br4	90	0.000003953	-	0.542199074
88	RY*(34)Br4	91	0.000000740	-	1.603436385
89	RY*(35)Br4	92	0.000000820	-	6.089449195
90	BD*(1)O1-H2		0.003669388	-	0.286018082
91	BD*(1)O1-H3		0.003669388	-	0.286018082
92	BD*(1)O1-Br4		0.001586844	-	-0.173087774

A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.)