WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	O2(3)
Symmetry	D*H
Basis	6-311+G(2d,p)
UB3LYP Energy	-150.374656946 Hartree
Dipole Moment	0.0000 Debye
Server	class (397547)
CPU time	69.2 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.0000000	0.00000000000
b	43.2824070	1.44374569290
c	43.2824070	1.44374569290

Atom	Symbol	Charge
1	O	-0.000000
2	O	-0.000000

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	SGG	1	α	-19.29462
2	SGU	1	α	-19.29444
3	SGG	1	α	-1.31925
4	SGU	1	α	-0.85056
5	PIU	1	α	-0.5758
6	PIU	1	α	-0.5758
7	SGG	1	α	-0.56477
8	PIG	1	α	-0.32169
9	PIG	1	α	-0.32169
10	SGG	0	α	0.07913
11	SGU	0	α	0.08051
12	PIU	0	α	0.12672
13	PIU	0	α	0.12672
14	SGG	0	α	0.19104
15	PIG	0	α	0.20231
16	PIG	0	α	0.20231
17	SGU	0	α	0.23961
18	SGU	0	α	0.33404
19	SGU	0	α	0.89366
20	PIU	0	α	0.91775
21	PIU	0	α	0.91775
22	SGG	0	α	0.9321
23	PIG	0	α	0.99467
24	PIG	0	α	0.99467
25	SGG	0	α	1.13904
26	DLTG	0	α	1.19943
27	DLTG	0	α	1.19943
28	PIU	0	α	1.27839
29	PIU	0	α	1.27839
30	SGU	0	α	1.46829
31	DLTU	0	α	1.59346
32	DLTU	0	α	1.59346
33	SGG	0	α	2.18909
34	PIG	0	α	2.21125
35	PIG	0	α	2.21125
36	SGU	0	α	2.47445
37	PIU	0	α	4.68287
38	PIU	0	α	4.68287
39	SGG	0	α	4.71117
40	PIG	0	α	4.93073
41	PIG	0	α	4.93073
42	SGU	0	α	6.16851
43	DLTG	0	α	6.47912
44	DLTG	0	α	6.47912
45	DLTU	0	α	6.60516
46	DLTU	0	α	6.60516
47	PIU	0	α	6.70574
48	PIU	0	α	6.70574
49	PIG	0	α	6.74855
50	PIG	0	α	6.74855
51	SGG	0	α	6.90629
52	SGU	0	α	7.05905
53	SGG	0	α	49.65986
54	SGU	0	α	49.70916
55	SGG	1	β	-19.26397
56	SGU	1	β	-19.26365
57	SGG	1	β	-1.26202
58	SGU	1	β	-0.76148
59	SGG	1	β	-0.52459
60	PIU	1	β	-0.47344
61	PIU	1	β	-0.47344
62	PIG	0	β	-0.12879
63	PIG	0	β	-0.12879
64	SGG	0	β	0.08545
65	SGU	0	β	0.09101
66	PIU	0	β	0.13545
67	PIU	0	β	0.13545
68	SGG	0	β	0.19057
69	PIG	0	β	0.2147
70	PIG	0	β	0.2147
71	SGU	0	β	0.27763
72	SGU	0	β	0.34082
73	SGU	0	β	0.90496
74	SGG	0	β	0.94199
75	PIU	0	β	0.95944
76	PIU	0	β	0.95944
77	PIG	0	β	1.04078
78	PIG	0	β	1.04078
79	SGG	0	β	1.16641
80	DLTG	0	β	1.24232
81	DLTG	0	β	1.24232
82	PIU	0	β	1.30883
83	PIU	0	β	1.30883
84	SGU	0	β	1.50523
85	DLTU	0	β	1.6541
86	DLTU	0	β	1.6541
87	SGG	0	β	2.22307
88	PIG	0	β	2.24621
89	PIG	0	β	2.24621
90	SGU	0	β	2.4941
91	SGG	0	β	4.73119
92	PIU	0	β	4.75772
93	PIU	0	β	4.75772
94	PIG	0	β	5.00828
95	PIG	0	β	5.00828
96	SGU	0	β	6.19977
97	DLTG	0	β	6.5948
98	DLTG	0	β	6.5948
99	DLTU	0	β	6.72062
100	DLTU	0	β	6.72062
101	PIU	0	β	6.76821
102	PIU	0	β	6.76821
103	PIG	0	β	6.81314
104	PIG	0	β	6.81314
105	SGG	0	β	6.94747
106	SGU	0	β	7.10467
107	SGG	0	β	49.69018
108	SGU	0	β	49.73953
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	O	0.50000
2	O	0.50000

Atom	Symbol	Charge
1	O	0.50000
2	O	0.50000

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	O1 Cor(1S)	0.999950652	-	-19.149522947
2	O1 Val(2S)	0.906522285	-	-1.030247806
3	O1 Ryd(3S)	0.007562872	-	0.623484609
4	O1 Ryd(4S)	0.000195463	-	1.137521790
5	O1 Ryd(5S)	0.000000082	-	49.406152253
6	O1 Val(2p)	0.996379068	-	-0.443978023
7	O1 Ryd(3p)	0.002286400	-	0.552444295
8	O1 Ryd(5p)	0.000002727	-	3.741756376
9	O1 Ryd(4p)	0.000000101	-	1.631853393
10	O1 Val(2p)	0.996379068	-	-0.443978023
11	O1 Ryd(3p)	0.002286400	-	0.552444295
12	O1 Ryd(5p)	0.000002727	-	3.741756376
13	O1 Ryd(4p)	0.000000101	-	1.631853393
14	O1 Val(2p)	0.581680294	-	-0.338334657
15	O1 Ryd(3p)	0.002873618	-	0.680577402
16	O1 Ryd(5p)	0.000025581	-	3.892689194
17	O1 Ryd(4p)	0.000008662	-	1.887049473
18	O1 Ryd(3d)	0.000000000	-	1.677532147
19	O1 Ryd(4d)	0.000000000	-	6.261053103
20	O1 Ryd(3d)	0.001323151	-	1.910034599
21	O1 Ryd(4d)	0.000008553	-	6.558631742
22	O1 Ryd(3d)	0.001323151	-	1.910034599
23	O1 Ryd(4d)	0.000008553	-	6.558631742
24	O1 Ryd(3d)	0.000000000	-	1.677532236
25	O1 Ryd(4d)	-0.000000000	-	6.261053101
26	O1 Ryd(3d)	0.001105267	-	2.429843035
27	O1 Ryd(4d)	0.000075223	-	6.916464325
28	O2 Cor(1S)	0.999950652	-	-19.149522947
29	O2 Val(2S)	0.906522285	-	-1.030247806
30	O2 Ryd(3S)	0.007562872	-	0.623484609
31	O2 Ryd(4S)	0.000195463	-	1.137521790
32	O2 Ryd(5S)	0.000000082	-	49.406152253
33	O2 Val(2p)	0.996379068	-	-0.443978023
34	O2 Ryd(3p)	0.002286400	-	0.552444295
35	O2 Ryd(5p)	0.000002727	-	3.741756376
36	O2 Ryd(4p)	0.000000101	-	1.631853393
37	O2 Val(2p)	0.996379068	-	-0.443978023
38	O2 Ryd(3p)	0.002286400	-	0.552444295
39	O2 Ryd(5p)	0.000002727	-	3.741756376
40	O2 Ryd(4p)	0.000000101	-	1.631853393
41	O2 Val(2p)	0.581680294	-	-0.338334657
42	O2 Ryd(3p)	0.002873618	-	0.680577402
43	O2 Ryd(5p)	0.000025581	-	3.892689195
44	O2 Ryd(4p)	0.000008662	-	1.887049472
45	O2 Ryd(3d)	0.000000000	-	1.677532147
46	O2 Ryd(4d)	0.000000000	-	6.261053103
47	O2 Ryd(3d)	0.001323151	-	1.910034599
48	O2 Ryd(4d)	0.000008553	-	6.558631742
49	O2 Ryd(3d)	0.001323151	-	1.910034599
50	O2 Ryd(4d)	0.000008553	-	6.558631742
51	O2 Ryd(3d)	0.000000000	-	1.677532236
52	O2 Ryd(4d)	-0.000000000	-	6.261053101
53	O2 Ryd(3d)	0.001105267	-	2.429843035
54	O2 Ryd(4d)	0.000075223	-	6.916464325

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)O1(O2) 1s(19.62%)p4.09(80.17%)d0.01(0.20%)	0.500000379	α	-0.388149557
2	BD(1)O2(O1) 2s(19.62%)p4.09(80.17%)d0.01(0.20%)	0.500000379	α	-0.388149557
3	CR(1)O1 s(100.00%)	0.999950647	α	-19.149624900
4	CR(1)O2 s(100.00%)	0.999950647	α	-19.149624900
5	LP(1)O1 s(81.61%)p0.23(18.37%)d0.00(0.02%)	0.999448182	α	-0.953710053
6	LP(2)O1 s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.997202402	α	-0.444924550
7	LP(3)O1 s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.997202402	α	-0.444924550
8	LP(1)O2 s(81.61%)p0.23(18.37%)d0.00(0.02%)	0.999448182	α	-0.953710053
9	LP(2)O2 s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.997202402	α	-0.444924550
10	LP(3)O2 s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.997202402	α	-0.444924550
11	RY*(1)O1 s(0.00%)p1.00(71.31%)d0.40(28.69%)	0.002797598	α	0.912312646
12	RY*(2)O1 s(0.00%)p1.00(71.31%)d0.40(28.69%)	0.002797598	α	0.912312646
13	RY*(3)O1 s(81.22%)p0.22(18.17%)d0.01(0.60%)	0.000562847	α	0.522967759
14	RY*(4)O1 s(37.65%)p1.31(49.37%)d0.34(12.98%)	0.000035436	α	1.039389751
15	RY*(5)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	α	3.741903612
16	RY*(6)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	α	1.630385797
17	RY*(7)O1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000018	α	49.423685337
18	RY*(8)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	α	3.741903612
19	RY*(9)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	α	1.630384979
20	RY*(10)O1 s(75.44%)p0.26(19.46%)d0.07(5.10%)	0.000000237	α	1.373945131
21	RY*(11)O1 s(0.37%)p99.99(99.59%)d0.10(0.04%)	0.000000449	α	3.831096403
22	RY*(12)O1 s(0.79%)p99.99(98.84%)d0.47(0.37%)	0.000001676	α	1.878660437
23	RY*(13)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	1.677532147
24	RY*(14)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	6.261053103
25	RY*(15)O1 s(0.00%)p1.00(28.74%)d2.48(71.26%)	-0.000000000	α	1.548605975
26	RY*(16)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	6.562458901
27	RY*(17)O1 s(0.00%)p1.00(28.74%)d2.48(71.26%)	0.000000000	α	1.548605975
28	RY*(18)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	6.562459719
29	RY*(19)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	1.677532236
30	RY*(20)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	6.261053101
31	RY*(21)O1 s(2.17%)p7.33(15.89%)d37.80(81.94%)	0.000000129	α	2.108454154
32	RY*(22)O1 s(1.13%)p0.11(0.13%)d87.43(98.74%)	0.000000000	α	6.768962208
33	RY*(1)O2 s(0.00%)p1.00(71.31%)d0.40(28.69%)	0.002797598	α	0.912312646
34	RY*(2)O2 s(0.00%)p1.00(71.31%)d0.40(28.69%)	0.002797598	α	0.912312646
35	RY*(3)O2 s(81.22%)p0.22(18.17%)d0.01(0.60%)	0.000562847	α	0.522967759
36	RY*(4)O2 s(37.65%)p1.31(49.37%)d0.34(12.98%)	0.000035436	α	1.039389751
37	RY*(5)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	α	3.741903613
38	RY*(6)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	α	1.630385797
39	RY*(7)O2 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000018	α	49.423685337
40	RY*(8)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	α	3.741903613
41	RY*(9)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	α	1.630384979
42	RY*(10)O2 s(75.44%)p0.26(19.46%)d0.07(5.10%)	0.000000237	α	1.373945131
43	RY*(11)O2 s(0.37%)p99.99(99.59%)d0.10(0.04%)	0.000000449	α	3.831096404
44	RY*(12)O2 s(0.79%)p99.99(98.84%)d0.47(0.37%)	0.000001676	α	1.878660437
45	RY*(13)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	1.677532147
46	RY*(14)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	6.261053103
47	RY*(15)O2 s(0.00%)p1.00(28.74%)d2.48(71.26%)	0.000000000	α	1.548605975
48	RY*(16)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	6.562458901
49	RY*(17)O2 s(0.00%)p1.00(28.74%)d2.48(71.26%)	0.000000000	α	1.548605975
50	RY*(18)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	6.562459719
51	RY*(19)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	1.677532236
52	RY*(20)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	α	6.261053101
53	RY*(21)O2 s(2.17%)p7.33(15.89%)d37.80(81.94%)	0.000000129	α	2.108454154
54	RY*(22)O2 s(1.13%)p0.11(0.13%)d87.43(98.74%)	0.000000000	α	6.768962208
55	BD(1)O1(O2) 1s(19.62%)p4.09(80.17%)d0.01(0.20%)	0.500000000	β	-0.290344705
56	BD(1)O2(O1) 2s(19.62%)p4.09(80.17%)d0.01(0.20%)	0.500000000	β	-0.290344705
57	CR(1)O1 s(100.00%)	0.500000000	β	-0.290344705
58	CR(1)O2 s(100.00%)	0.500000000	β	-0.290344705
59	LP(1)O1 s(81.61%)p0.23(18.37%)d0.00(0.02%)	0.500000386	β	-0.361720496
60	LP(2)O1 s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.500000386	β	-0.361720496
61	LP(3)O1 s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.999952713	β	-19.121536687
62	LP(1)O2 s(81.61%)p0.23(18.37%)d0.00(0.02%)	0.999952713	β	-19.121536687
63	LP(2)O2 s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.999024714	β	-0.858348529
64	LP(3)O2 s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.999024714	β	-0.858348529
65	RY*(1)O1 s(0.00%)p1.00(71.31%)d0.40(28.69%)	0.000985474	β	0.442429181
66	RY*(2)O1 s(0.00%)p1.00(71.31%)d0.40(28.69%)	0.000032931	β	1.049472682
67	RY*(3)O1 s(81.22%)p0.22(18.17%)d0.01(0.60%)	0.000000016	β	49.451074778
68	RY*(4)O1 s(37.65%)p1.31(49.37%)d0.34(12.98%)	0.000000000	β	0.595661332
69	RY*(5)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	β	3.787974554
70	RY*(6)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	β	1.671297838
71	RY*(7)O1 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	0.595661332
72	RY*(8)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	β	3.787974554
73	RY*(9)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	β	1.671297838
74	RY*(10)O1 s(75.44%)p0.26(19.46%)d0.07(5.10%)	0.000000749	β	1.353936303
75	RY*(11)O1 s(0.37%)p99.99(99.59%)d0.10(0.04%)	0.000000247	β	3.838069653
76	RY*(12)O1 s(0.79%)p99.99(98.84%)d0.47(0.37%)	0.000002057	β	1.825986428
77	RY*(13)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	1.748022485
78	RY*(14)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	6.357896490
79	RY*(15)O1 s(0.00%)p1.00(28.74%)d2.48(71.26%)	-0.000000000	β	1.946500905
80	RY*(16)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	6.614166524
81	RY*(17)O1 s(0.00%)p1.00(28.74%)d2.48(71.26%)	0.000000000	β	1.946500905
82	RY*(18)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	β	6.614166524
83	RY*(19)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	1.748022555
84	RY*(20)O1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	β	6.357896457
85	RY*(21)O1 s(2.17%)p7.33(15.89%)d37.80(81.94%)	0.000000623	β	2.241928555
86	RY*(22)O1 s(1.13%)p0.11(0.13%)d87.43(98.74%)	0.000000091	β	6.917866242
87	RY*(1)O2 s(0.00%)p1.00(71.31%)d0.40(28.69%)	0.000985474	β	0.442429181
88	RY*(2)O2 s(0.00%)p1.00(71.31%)d0.40(28.69%)	0.000032931	β	1.049472682
89	RY*(3)O2 s(81.22%)p0.22(18.17%)d0.01(0.60%)	0.000000016	β	49.451074778
90	RY*(4)O2 s(37.65%)p1.31(49.37%)d0.34(12.98%)	0.000000000	β	0.595661332
91	RY*(5)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	β	3.787974555
92	RY*(6)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	β	1.671297838
93	RY*(7)O2 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000000	β	0.595661332
94	RY*(8)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	β	3.787974555
95	RY*(9)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	β	1.671297838
96	RY*(10)O2 s(75.44%)p0.26(19.46%)d0.07(5.10%)	0.000000749	β	1.353936303
97	RY*(11)O2 s(0.37%)p99.99(99.59%)d0.10(0.04%)	0.000000247	β	3.838069653
98	RY*(12)O2 s(0.79%)p99.99(98.84%)d0.47(0.37%)	0.000002057	β	1.825986428
99	RY*(13)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	1.748022485
100	RY*(14)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	6.357896490
101	RY*(15)O2 s(0.00%)p1.00(28.74%)d2.48(71.26%)	-0.000000000	β	1.946500905
102	RY*(16)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	6.614166524
103	RY*(17)O2 s(0.00%)p1.00(28.74%)d2.48(71.26%)	0.000000000	β	1.946500905
104	RY*(18)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	β	6.614166524
105	RY*(19)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	1.748022555
106	RY*(20)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	β	6.357896457
107	RY*(21)O2 s(2.17%)p7.33(15.89%)d37.80(81.94%)	0.000000623	β	2.241928555
108	RY*(22)O2 s(1.13%)p0.11(0.13%)d87.43(98.74%)	0.000000091	β	6.917866242

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)O1-O2	1, 2	0.999999999	α	-1.112966857
2	CR(1)O1	3	0.999950646	α	-19.149624890
3	CR(1)O2	4	0.999950646	α	-19.149624890
4	LP(1)O1	5	0.999448182	α	-0.953710052
5	LP(2)O1	6	0.997202402	α	-0.444924550
6	LP(3)O1	7	0.997202402	α	-0.444924550
7	LP(1)O2	8	0.999448182	α	-0.953710052
8	LP(2)O2	9	0.997202402	α	-0.444924550
9	LP(3)O2	10	0.997202402	α	-0.444924550
10	RY*(1)O1	11	0.002797598	α	0.912312646
11	RY*(2)O1	12	0.002797598	α	0.912312646
12	RY*(3)O1	13	0.000562847	α	0.522967759
13	RY*(4)O1	14	0.000035436	α	1.039389751
14	RY*(5)O1	15	0.000000000	α	3.741903612
15	RY*(6)O1	16	-0.000000000	α	1.630385797
16	RY*(7)O1	17	0.000000018	α	49.423685337
17	RY*(8)O1	18	-0.000000000	α	3.741903612
18	RY*(9)O1	19	0.000000000	α	1.630384979
19	RY*(10)O1	20	0.000000237	α	1.373945131
20	RY*(11)O1	21	0.000000449	α	3.831096403
21	RY*(12)O1	22	0.000001676	α	1.878660437
22	RY*(13)O1	23	0.000000000	α	1.677532147
23	RY*(14)O1	24	0.000000000	α	6.261053103
24	RY*(15)O1	25	-0.000000000	α	1.548605975
25	RY*(16)O1	26	-0.000000000	α	6.562458901
26	RY*(17)O1	27	0.000000000	α	1.548605975
27	RY*(18)O1	28	-0.000000000	α	6.562459719
28	RY*(19)O1	29	0.000000000	α	1.677532236
29	RY*(20)O1	30	-0.000000000	α	6.261053101
30	RY*(21)O1	31	0.000000129	α	2.108454154
31	RY*(22)O1	32	0.000000000	α	6.768962208
32	RY*(1)O2	33	0.002797598	α	0.912312646
33	RY*(2)O2	34	0.002797598	α	0.912312646
34	RY*(3)O2	35	0.000562847	α	0.522967759
35	RY*(4)O2	36	0.000035436	α	1.039389751
36	RY*(5)O2	37	0.000000000	α	3.741903613
37	RY*(6)O2	38	-0.000000000	α	1.630385797
38	RY*(7)O2	39	0.000000018	α	49.423685337
39	RY*(8)O2	40	0.000000000	α	3.741903613
40	RY*(9)O2	41	-0.000000000	α	1.630384979
41	RY*(10)O2	42	0.000000237	α	1.373945131
42	RY*(11)O2	43	0.000000449	α	3.831096404
43	RY*(12)O2	44	0.000001676	α	1.878660437
44	RY*(13)O2	45	0.000000000	α	1.677532147
45	RY*(14)O2	46	0.000000000	α	6.261053103
46	RY*(15)O2	47	0.000000000	α	1.548605975
47	RY*(16)O2	48	-0.000000000	α	6.562458901
48	RY*(17)O2	49	0.000000000	α	1.548605975
49	RY*(18)O2	50	0.000000000	α	6.562459719
50	RY*(19)O2	51	0.000000000	α	1.677532236
51	RY*(20)O2	52	-0.000000000	α	6.261053101
52	RY*(21)O2	53	0.000000129	α	2.108454154
53	RY*(22)O2	54	0.000000000	α	6.768962208
54	BD*(1)O1-O2		0.000000757	α	0.336667744
55	BD(1)O1-O2	55, 56	0.999999999	β	-0.473440267
56	CR(1)O1	57	0.999999999	β	-0.473440267
57	CR(1)O2	58	0.999999999	β	-1.111006392
58	LP(1)O1	59	0.999952713	β	-19.121536687
59	LP(2)O1	60	0.999952713	β	-19.121536687
60	LP(3)O1	61	0.999024714	β	-0.858348529
61	LP(1)O2	62	0.999024714	β	-0.858348529
62	LP(2)O2	63	0.000985474	β	0.442429181
63	LP(3)O2	64	0.000032931	β	1.049472682
64	RY*(1)O1	65	0.000000016	β	49.451074778
65	RY*(2)O1	66	0.000000000	β	0.595661332
66	RY*(3)O1	67	-0.000000000	β	3.787974554
67	RY*(4)O1	68	-0.000000000	β	1.671297838
68	RY*(5)O1	69	0.000000000	β	0.595661332
69	RY*(6)O1	70	0.000000000	β	3.787974554
70	RY*(7)O1	71	-0.000000000	β	1.671297838
71	RY*(8)O1	72	0.000000749	β	1.353936303
72	RY*(9)O1	73	0.000000247	β	3.838069653
73	RY*(10)O1	74	0.000002057	β	1.825986428
74	RY*(11)O1	75	0.000000000	β	1.748022485
75	RY*(12)O1	76	0.000000000	β	6.357896490
76	RY*(13)O1	77	-0.000000000	β	1.946500905
77	RY*(14)O1	78	0.000000000	β	6.614166524
78	RY*(15)O1	79	0.000000000	β	1.946500905
79	RY*(16)O1	80	0.000000000	β	6.614166524
80	RY*(17)O1	81	0.000000000	β	1.748022555
81	RY*(18)O1	82	-0.000000000	β	6.357896457
82	RY*(19)O1	83	0.000000623	β	2.241928555
83	RY*(20)O1	84	0.000000091	β	6.917866242
84	RY*(21)O1	85	0.000985474	β	0.442429181
85	RY*(22)O1	86	0.000032931	β	1.049472682
86	RY*(1)O2	87	0.000000016	β	49.451074778
87	RY*(2)O2	88	0.000000000	β	0.595661332
88	RY*(3)O2	89	-0.000000000	β	3.787974555
89	RY*(4)O2	90	-0.000000000	β	1.671297838
90	RY*(5)O2	91	0.000000000	β	0.595661332
91	RY*(6)O2	92	-0.000000000	β	3.787974555
92	RY*(7)O2	93	0.000000000	β	1.671297838
93	RY*(8)O2	94	0.000000749	β	1.353936303
94	RY*(9)O2	95	0.000000247	β	3.838069653
95	RY*(10)O2	96	0.000002057	β	1.825986428
96	RY*(11)O2	97	0.000000000	β	1.748022485
97	RY*(12)O2	98	0.000000000	β	6.357896490
98	RY*(13)O2	99	-0.000000000	β	1.946500905
99	RY*(14)O2	100	0.000000000	β	6.614166524
100	RY*(15)O2	101	0.000000000	β	1.946500905
101	RY*(16)O2	102	-0.000000000	β	6.614166524
102	RY*(17)O2	103	0.000000000	β	1.748022555
103	RY*(18)O2	104	-0.000000000	β	6.357896457
104	RY*(19)O2	105	0.000000623	β	2.241928555
105	RY*(20)O2	106	0.000000091	β	6.917866242
106	RY*(21)O2	107	0.000000000	β	-0.107249143
107	RY*(22)O2	108	0.000000000	β	-0.107249143
108	BD*(1)O1-O2		0.000000771	β	0.387565401

LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS')