WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	O3S
Symmetry	D3H
Basis	6-311+G(2d,p)
RB3LYP Energy	-623.900426161 Hartree
Dipole Moment	0.0000 Debye
Server	class (386995)
CPU time	78.7 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	10.2243372	0.34104717871
b	10.2243372	0.34104717871
c	5.1121686	0.17052358936

Atom	Symbol	Charge
1	S	1.128040
2	O	-0.376013
3	O	-0.376013
4	O	-0.376013

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	A1'	2	-	-89.12664
2	E'	2	-	-19.21669
3	E'	2	-	-19.21669
4	A1'	2	-	-19.21668
5	A1'	2	-	-8.18879
6	A2"	2	-	-6.15351
7	E'	2	-	-6.14962
8	E'	2	-	-6.14962
9	A1'	2	-	-1.22899
10	E'	2	-	-1.10015
11	E'	2	-	-1.10015
12	A1'	2	-	-0.64862
13	A2"	2	-	-0.56741
14	E'	2	-	-0.54733
15	E'	2	-	-0.54733
16	E'	2	-	-0.43942
17	E'	2	-	-0.43942
18	E"	2	-	-0.41321
19	E"	2	-	-0.41321
20	A2'	2	-	-0.36003
21	A1'	0	-	-0.1159
22	A2"	0	-	-0.11012
23	A2"	0	-	0.03721
24	A1'	0	-	0.04103
25	E'	0	-	0.04611
26	E'	0	-	0.04611
27	E'	0	-	0.12645
28	E'	0	-	0.12645
29	A1'	0	-	0.15364
30	E"	0	-	0.17021
31	E"	0	-	0.17021
32	E'	0	-	0.1778
33	E'	0	-	0.1778
34	A1'	0	-	0.23014
35	A2'	0	-	0.24137
36	A2"	0	-	0.24799
37	E'	0	-	0.25732
38	E'	0	-	0.25732
39	A2"	0	-	0.27941
40	E'	0	-	0.31858
41	E'	0	-	0.31858
42	E"	0	-	0.37924
43	E"	0	-	0.37924
44	E'	0	-	0.41984
45	E'	0	-	0.41984
46	A1'	0	-	0.53091
47	E'	0	-	0.75723
48	E'	0	-	0.75723
49	A1'	0	-	0.76279
50	A1'	0	-	0.91611
51	E"	0	-	0.98586
52	E"	0	-	0.98586
53	E'	0	-	1.02391
54	E'	0	-	1.02391
55	A2'	0	-	1.07789
56	A2"	0	-	1.07974
57	E'	0	-	1.0835
58	E'	0	-	1.0835
59	E"	0	-	1.35561
60	E"	0	-	1.35561
61	E'	0	-	1.37637
62	E'	0	-	1.37637
63	A1"	0	-	1.40823
64	A1'	0	-	1.42927
65	E'	0	-	1.45052
66	E'	0	-	1.45052
67	A2'	0	-	1.47126
68	A1'	0	-	1.48812
69	A2"	0	-	1.50606
70	A2"	0	-	1.69772
71	E'	0	-	1.809
72	E'	0	-	1.809
73	E"	0	-	1.83763
74	E"	0	-	1.83763
75	E'	0	-	1.90346
76	E'	0	-	1.90346
77	E"	0	-	2.08928
78	E"	0	-	2.08928
79	A1'	0	-	2.15639
80	E'	0	-	2.36547
81	E'	0	-	2.36547
82	A1'	0	-	2.4788
83	E'	0	-	2.80742
84	E'	0	-	2.80742
85	E"	0	-	4.86644
86	E"	0	-	4.86644
87	E'	0	-	4.89757
88	E'	0	-	4.89757
89	A1'	0	-	4.91503
90	A2"	0	-	4.92349
91	A2'	0	-	4.95106
92	E'	0	-	5.23762
93	E'	0	-	5.23762
94	E"	0	-	6.62993
95	E"	0	-	6.62993
96	A1"	0	-	6.63
97	E'	0	-	6.68604
98	E'	0	-	6.68604
99	A1'	0	-	6.69294
100	A2'	0	-	6.71553
101	A2"	0	-	6.79468
102	E"	0	-	6.85928
103	E"	0	-	6.85928
104	E'	0	-	7.09174
105	E'	0	-	7.09174
106	A1'	0	-	7.103
107	E'	0	-	7.22529
108	E'	0	-	7.22529
109	A1'	0	-	8.25146
110	A2"	0	-	17.05719
111	E'	0	-	17.4402
112	E'	0	-	17.4402
113	E'	0	-	49.7971
114	E'	0	-	49.7971
115	A1'	0	-	49.80716
116	A1'	0	-	189.39061
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	S	2.39703
2	O	-0.79901
3	O	-0.79901
4	O	-0.79901

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	S1 Cor(1S)	1.999999936	-	-87.929539154
2	S1 Cor(2S)	1.999453549	-	-9.181632376
3	S1 Val(3S)	0.957032979	-	-0.564820232
4	S1 Ryd(6S)	0.000601814	-	9.804381591
5	S1 Ryd(4S)	0.000029693	-	2.422108059
6	S1 Ryd(5S)	-0.000000000	-	4.533692147
7	S1 Ryd(7S)	0.000000000	-	180.115355977
8	S1 Cor(2p)	1.999832769	-	-6.133787980
9	S1 Val(3p)	0.730244957	-	-0.169945783
10	S1 Ryd(5p)	0.015636597	-	1.050717250
11	S1 Ryd(6p)	0.000309385	-	2.011317277
12	S1 Ryd(4p)	0.000038174	-	0.242772006
13	S1 Ryd(7p)	0.000000062	-	16.270415161
14	S1 Cor(2p)	1.999832769	-	-6.133787980
15	S1 Val(3p)	0.730244957	-	-0.169945783
16	S1 Ryd(5p)	0.015636597	-	1.050717250
17	S1 Ryd(6p)	0.000309385	-	2.011317277
18	S1 Ryd(4p)	0.000038174	-	0.242772006
19	S1 Ryd(7p)	0.000000062	-	16.270415161
20	S1 Cor(2p)	1.999727345	-	-6.145251004
21	S1 Val(3p)	0.974171026	-	-0.328639086
22	S1 Ryd(5p)	0.002240001	-	0.809588405
23	S1 Ryd(6p)	0.000287037	-	1.854335026
24	S1 Ryd(4p)	0.000008312	-	0.221474664
25	S1 Ryd(7p)	0.000000032	-	16.042937685
26	S1 Ryd(3d)	0.046315780	-	1.109233907
27	S1 Ryd(4d)	0.000363802	-	2.626878833
28	S1 Ryd(3d)	0.039577753	-	0.632763992
29	S1 Ryd(4d)	0.000093491	-	2.047301717
30	S1 Ryd(3d)	0.039577753	-	0.632763992
31	S1 Ryd(4d)	0.000093491	-	2.047301717
32	S1 Ryd(3d)	0.046315780	-	1.109233907
33	S1 Ryd(4d)	0.000363802	-	2.626878833
34	S1 Ryd(3d)	0.003596094	-	0.690536261
35	S1 Ryd(4d)	0.000999713	-	2.136280857
36	O2 Cor(1S)	1.999782998	-	-18.988641925
37	O2 Val(2S)	1.834774513	-	-1.079249415
38	O2 Ryd(3S)	0.000551579	-	0.978422983
39	O2 Ryd(4S)	0.000126310	-	2.216748004
40	O2 Ryd(5S)	0.000000077	-	49.505875995
41	O2 Val(2p)	1.832739344	-	-0.372527017
42	O2 Ryd(3p)	0.000798276	-	0.373235955
43	O2 Ryd(4p)	0.000082490	-	1.645009921
44	O2 Ryd(5p)	0.000013658	-	4.246815475
45	O2 Val(2p)	1.454980964	-	-0.421061052
46	O2 Ryd(3p)	0.000378855	-	0.440888753
47	O2 Ryd(4p)	0.000169313	-	1.854134818
48	O2 Ryd(5p)	0.000054711	-	4.279099660
49	O2 Val(2p)	1.637224668	-	-0.372826006
50	O2 Ryd(3p)	0.000561600	-	0.322311913
51	O2 Ryd(4p)	0.000077270	-	1.605149279
52	O2 Ryd(5p)	0.000009303	-	4.194028182
53	O2 Ryd(3d)	0.009630405	-	1.665859896
54	O2 Ryd(4d)	0.000004613	-	6.826700560
55	O2 Ryd(3d)	0.000271861	-	1.411723512
56	O2 Ryd(4d)	0.000007028	-	6.644746044
57	O2 Ryd(3d)	0.009896995	-	1.604040255
58	O2 Ryd(4d)	0.000025861	-	6.769716507
59	O2 Ryd(3d)	0.013088311	-	1.662653657
60	O2 Ryd(4d)	0.000008267	-	6.819815385
61	O2 Ryd(3d)	0.003744029	-	1.497646830
62	O2 Ryd(4d)	0.000005677	-	6.704566114
63	O3 Cor(1S)	1.999782998	-	-18.988641925
64	O3 Val(2S)	1.834774513	-	-1.079249415
65	O3 Ryd(3S)	0.000551579	-	0.978422983
66	O3 Ryd(4S)	0.000126310	-	2.216748003
67	O3 Ryd(5S)	0.000000077	-	49.505875995
68	O3 Val(2p)	1.549420559	-	-0.408927543
69	O3 Ryd(3p)	0.000483710	-	0.423975553
70	O3 Ryd(4p)	0.000147607	-	1.801853594
71	O3 Ryd(5p)	0.000044448	-	4.271028614
72	O3 Val(2p)	1.738299749	-	-0.384660526
73	O3 Ryd(3p)	0.000693421	-	0.390149155
74	O3 Ryd(4p)	0.000104196	-	1.697291145
75	O3 Ryd(5p)	0.000023921	-	4.254886521
76	O3 Val(2p)	1.637224668	-	-0.372826006
77	O3 Ryd(3p)	0.000561600	-	0.322311913
78	O3 Ryd(4p)	0.000077270	-	1.605149279
79	O3 Ryd(5p)	0.000009303	-	4.194028182
80	O3 Ryd(3d)	0.012223835	-	1.663455217
81	O3 Ryd(4d)	0.000007354	-	6.821536679
82	O3 Ryd(3d)	0.007490712	-	1.555961070
83	O3 Ryd(4d)	0.000021153	-	6.738473891
84	O3 Ryd(3d)	0.002678144	-	1.459802698
85	O3 Ryd(4d)	0.000011736	-	6.675988660
86	O3 Ryd(3d)	0.010494881	-	1.665058336
87	O3 Ryd(4d)	0.000005527	-	6.824979266
88	O3 Ryd(3d)	0.003744029	-	1.497646830
89	O3 Ryd(4d)	0.000005677	-	6.704566114
90	O4 Cor(1S)	1.999782998	-	-18.988641925
91	O4 Val(2S)	1.834774513	-	-1.079249415
92	O4 Ryd(3S)	0.000551579	-	0.978422983
93	O4 Ryd(4S)	0.000126310	-	2.216748004
94	O4 Ryd(5S)	0.000000077	-	49.505875995
95	O4 Val(2p)	1.549420559	-	-0.408927543
96	O4 Ryd(3p)	0.000483710	-	0.423975553
97	O4 Ryd(4p)	0.000147607	-	1.801853594
98	O4 Ryd(5p)	0.000044448	-	4.271028614
99	O4 Val(2p)	1.738299749	-	-0.384660526
100	O4 Ryd(3p)	0.000693421	-	0.390149155
101	O4 Ryd(4p)	0.000104196	-	1.697291145
102	O4 Ryd(5p)	0.000023921	-	4.254886521
103	O4 Val(2p)	1.637224668	-	-0.372826006
104	O4 Ryd(3p)	0.000561600	-	0.322311913
105	O4 Ryd(4p)	0.000077270	-	1.605149279
106	O4 Ryd(5p)	0.000009303	-	4.194028182
107	O4 Ryd(3d)	0.012223835	-	1.663455217
108	O4 Ryd(4d)	0.000007354	-	6.821536679
109	O4 Ryd(3d)	0.007490712	-	1.555961070
110	O4 Ryd(4d)	0.000021153	-	6.738473891
111	O4 Ryd(3d)	0.002678144	-	1.459802698
112	O4 Ryd(4d)	0.000011736	-	6.675988660
113	O4 Ryd(3d)	0.010494881	-	1.665058336
114	O4 Ryd(4d)	0.000005527	-	6.824979266
115	O4 Ryd(3d)	0.003744029	-	1.497646830
116	O4 Ryd(4d)	0.000005677	-	6.704566114

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)S1(O2) 1s(33.27%)p1.96(65.15%)d0.05(1.58%)	0.798676930	-	-0.231720289
2	BD(1)O2(S1) 2s(21.39%)p3.62(77.51%)d0.05(1.09%)	1.332132901	-	-0.583190089
3	BD(1)S1(O3) 1s(33.27%)p1.96(65.15%)d0.05(1.58%)	0.798676930	-	-0.231720289
4	BD(1)O3(S1) 3s(21.39%)p3.62(77.51%)d0.05(1.09%)	1.332132901	-	-0.583190089
5	BD(2)S1(O3) 1s(0.00%)p1.00(95.93%)d0.04(4.07%)	0.938587596	-	-0.296338912
6	BD(2)O3(S1) 3s(0.00%)p1.00(99.43%)d0.01(0.57%)	1.647152062	-	-0.376409457
7	BD(1)S1(O4) 1s(33.27%)p1.96(65.15%)d0.05(1.58%)	0.798676930	-	-0.231720289
8	BD(1)O4(S1) 4s(21.39%)p3.62(77.51%)d0.05(1.09%)	1.332132901	-	-0.583190089
9	BD(1)O2(O4) 2s(0.00%)p1.00(99.35%)d0.01(0.65%)	1.646939564	-	-0.375452741
10	BD(1)O4(O2) 4s(0.00%)p1.00(99.35%)d0.01(0.65%)	1.646939564	-	-0.375452741
11	CR(1)S1 s(100.00%)	1.999999936	-	-87.929539472
12	CR(2)S1 s(100.00%)	1.999453450	-	-9.181822616
13	CR(3)S1 s(0.00%)p1.00(100.00%)	1.999833920	-	-6.133769868
14	CR(4)S1 s(0.00%)p1.00(100.00%)	1.999833920	-	-6.133769868
15	CR(5)S1 s(0.00%)p1.00(100.00%)	1.999726378	-	-6.145239558
16	CR(1)O2 s(100.00%)p0.00(0.00%)	1.999782297	-	-18.989655829
17	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999782297	-	-18.989655829
18	CR(1)O4 s(100.00%)p0.00(0.00%)	1.999782297	-	-18.989655829
19	LP(1)O2 s(78.51%)p0.27(21.46%)d0.00(0.03%)	1.974620216	-	-0.919946451
20	LP(2)O2 s(0.00%)p1.00(99.49%)d0.01(0.51%)	1.842170029	-	-0.375510142
21	LP(1)O3 s(78.51%)p0.27(21.46%)d0.00(0.03%)	1.974620216	-	-0.919946451
22	LP(2)O3 s(0.00%)p1.00(99.49%)d0.01(0.51%)	1.842170029	-	-0.375510142
23	LP(1)O4 s(78.51%)p0.27(21.46%)d0.00(0.03%)	1.974620216	-	-0.919946451
24	LP(2)O4 s(0.00%)p1.00(99.49%)d0.01(0.51%)	1.842170029	-	-0.375510142
25	RY(1)S1 s(0.00%)p1.00(4.07%)d23.58(95.93%)	0.077785604	-	0.569714732
26	RY*(2)S1 s(0.00%)p1.00(20.39%)d3.90(79.61%)	0.067482298	-	0.938448906
27	RY*(3)S1 s(0.00%)p1.00(20.39%)d3.90(79.61%)	0.067482298	-	0.938448906
28	RY*(4)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.039671244	-	0.608060295
29	RY*(5)S1 s(0.00%)p1.00(82.45%)d0.21(17.55%)	0.006586692	-	1.407002078
30	RY*(6)S1 s(0.00%)p1.00(82.45%)d0.21(17.55%)	0.006586692	-	1.407002078
31	RY*(7)S1 s(16.19%)p0.00(0.00%)d5.18(83.81%)	0.003783900	-	2.563913679
32	RY*(8)S1 s(4.42%)p0.00(0.00%)d21.61(95.58%)	0.000037870	-	2.795891308
33	RY*(9)S1 s(0.00%)p1.00(99.87%)d0.00(0.13%)	0.000027335	-	0.288601233
34	RY*(10)S1 s(99.73%)p0.00(0.00%)d0.00(0.27%)	0.000030093	-	1.662779595
35	RY*(11)S1 s(0.00%)p1.00(99.87%)d0.00(0.13%)	0.000027335	-	0.288601232
36	RY*(12)S1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000005	-	16.289850160
37	RY*(13)S1 s(0.00%)p1.00(100.00%)	0.000003022	-	0.815570442
38	RY*(14)S1 s(0.00%)p1.00(100.00%)	0.000002040	-	1.854277926
39	RY*(15)S1 s(0.00%)p1.00(100.00%)	0.000000342	-	0.221602963
40	RY*(16)S1 s(0.00%)p1.00(100.00%)	0.000000016	-	16.042918391
41	RY*(17)S1 s(0.00%)p1.00(99.32%)d0.01(0.68%)	0.000000079	-	1.677030479
42	RY*(18)S1 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.000000066	-	2.611711772
43	RY*(19)S1 s(100.00%)	0.000000000	-	4.533692147
44	RY*(20)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	2.072005415
45	RY*(21)S1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000005	-	16.289934704
46	RY*(22)S1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	2.072005415
47	RY*(23)S1 s(100.00%)	0.000000000	-	180.115355977
48	RY*(24)S1 s(0.00%)p1.00(0.24%)d99.99(99.76%)	0.000000065	-	2.612650918
49	RY*(25)S1 s(0.00%)p1.00(99.32%)d0.01(0.68%)	0.000000080	-	1.676175879
50	RY*(26)S1 s(79.84%)p0.00(0.00%)d0.25(20.16%)	0.000000001	-	8.018536111
51	RY*(1)O2 s(0.00%)p1.00(97.37%)d0.03(2.63%)	0.000850722	-	0.366854417
52	RY*(2)O2 s(0.00%)p1.00(78.86%)d0.27(21.14%)	0.000782676	-	1.111988241
53	RY*(3)O2 s(14.52%)p0.34(4.95%)d5.55(80.54%)	0.000709063	-	1.736607957
54	RY*(4)O2 s(0.00%)p1.00(9.40%)d9.64(90.60%)	0.000350025	-	1.473403829
55	RY*(5)O2 s(0.00%)p1.00(25.88%)d2.86(74.12%)	0.000246100	-	1.419118523
56	RY*(6)O2 s(19.23%)p3.74(71.93%)d0.46(8.84%)	0.000232897	-	0.910726034
57	RY*(7)O2 s(15.79%)p1.10(17.44%)d4.23(66.77%)	0.000133430	-	1.659030988
58	RY*(8)O2 s(28.43%)p2.41(68.42%)d0.11(3.15%)	0.000046678	-	1.165367827
59	RY*(9)O2 s(13.06%)p6.65(86.85%)d0.01(0.09%)	0.000003685	-	4.481426071
60	RY*(10)O2 s(80.24%)p0.06(4.91%)d0.19(14.85%)	0.000002356	-	1.752228172
61	RY*(11)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000656	-	1.310704663
62	RY*(12)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000075	-	4.194151361
63	RY*(13)O2 s(0.00%)p1.00(77.27%)d0.29(22.73%)	0.000001096	-	1.738091611
64	RY*(14)O2 s(0.00%)p1.00(0.54%)d99.99(99.46%)	0.000000067	-	6.791403037
65	RY*(15)O2 s(0.00%)p1.00(99.45%)d0.01(0.55%)	0.000000773	-	4.445137344
66	RY*(16)O2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	6.534104620
67	RY*(17)O2 s(0.00%)p1.00(8.34%)d10.99(91.66%)	0.000001542	-	1.446425175
68	RY*(18)O2 s(0.00%)p1.00(4.05%)d23.69(95.95%)	0.000000047	-	6.483564540
69	RY*(19)O2 s(28.30%)p1.60(45.24%)d0.94(26.46%)	0.000001784	-	1.414849758
70	RY*(20)O2 s(0.40%)p1.55(0.62%)d99.99(98.99%)	0.000000189	-	6.664353815
71	RY*(21)O2 s(99.96%)p0.00(0.01%)d0.00(0.03%)	0.000000002	-	49.562538927
72	RY*(22)O2 s(0.16%)p4.22(0.67%)d99.99(99.18%)	0.000000105	-	6.616562627
73	RY*(1)O3 s(0.00%)p1.00(97.37%)d0.03(2.63%)	0.000850722	-	0.366854417
74	RY*(2)O3 s(14.52%)p0.34(4.95%)d5.55(80.54%)	0.000709063	-	1.736607957
75	RY*(3)O3 s(0.00%)p1.00(88.19%)d0.13(11.81%)	0.000641315	-	1.063921124
76	RY*(4)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000278889	-	1.522364548
77	RY*(5)O3 s(0.00%)p1.00(25.88%)d2.86(74.12%)	0.000246100	-	1.419118523
78	RY*(6)O3 s(19.23%)p3.74(71.93%)d0.46(8.84%)	0.000232897	-	0.910726035
79	RY*(7)O3 s(15.79%)p1.10(17.44%)d4.23(66.77%)	0.000133430	-	1.659030989
80	RY*(8)O3 s(28.43%)p2.41(68.42%)d0.11(3.15%)	0.000046678	-	1.165367827
81	RY*(9)O3 s(2.32%)p41.90(97.05%)d0.27(0.63%)	0.000001243	-	4.461503088
82	RY*(10)O3 s(15.76%)p3.74(58.91%)d1.61(25.33%)	0.000001312	-	1.643411044
83	RY*(11)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000656	-	1.310577526
84	RY*(12)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000075	-	4.194215977
85	RY*(13)O3 s(83.47%)p0.09(7.76%)d0.10(8.76%)	0.000001522	-	1.102040472
86	RY*(14)O3 s(0.35%)p1.77(0.61%)d99.99(99.04%)	0.000000177	-	6.682147020
87	RY*(15)O3 s(0.00%)p1.00(8.27%)d11.09(91.73%)	0.000001539	-	1.447222117
88	RY*(16)O3 s(0.00%)p1.00(3.16%)d30.69(96.84%)	0.000000040	-	6.494960388
89	RY*(17)O3 s(2.97%)p31.96(94.81%)d0.75(2.22%)	0.000003297	-	4.783620461
90	RY*(18)O3 s(0.00%)p1.00(0.96%)d99.99(99.04%)	0.000000011	-	6.522037463
91	RY*(19)O3 s(99.96%)p0.00(0.01%)d0.00(0.03%)	0.000000002	-	49.561788747
92	RY*(20)O3 s(0.09%)p6.10(0.57%)d99.99(99.34%)	0.000000103	-	6.756950333
93	RY*(21)O3 s(16.90%)p3.26(55.05%)d1.66(28.04%)	0.000002334	-	1.836353553
94	RY*(22)O3 s(0.30%)p2.61(0.77%)d99.99(98.93%)	0.000000068	-	6.638776643
95	RY*(1)O4 s(0.00%)p1.00(97.37%)d0.03(2.63%)	0.000850722	-	0.366854417
96	RY*(2)O4 s(0.00%)p1.00(78.86%)d0.27(21.14%)	0.000782676	-	1.111988241
97	RY*(3)O4 s(14.52%)p0.34(4.95%)d5.55(80.54%)	0.000709063	-	1.736607957
98	RY*(4)O4 s(0.00%)p1.00(9.40%)d9.64(90.60%)	0.000350025	-	1.473403829
99	RY*(5)O4 s(0.00%)p1.00(25.88%)d2.86(74.12%)	0.000246100	-	1.419118523
100	RY*(6)O4 s(19.23%)p3.74(71.93%)d0.46(8.84%)	0.000232897	-	0.910726034
101	RY*(7)O4 s(15.79%)p1.10(17.44%)d4.23(66.77%)	0.000133430	-	1.659030989
102	RY*(8)O4 s(28.43%)p2.41(68.42%)d0.11(3.15%)	0.000046678	-	1.165367826
103	RY*(9)O4 s(2.36%)p41.13(97.00%)d0.27(0.64%)	0.000001249	-	4.450691144
104	RY*(10)O4 s(83.43%)p0.09(7.73%)d0.11(8.84%)	0.000001499	-	1.145180214
105	RY*(11)O4 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000656	-	1.310704790
106	RY*(12)O4 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000075	-	4.194151360
107	RY*(13)O4 s(24.90%)p1.77(44.18%)d1.24(30.92%)	0.000003041	-	1.794580615
108	RY*(14)O4 s(0.27%)p2.44(0.65%)d99.99(99.08%)	0.000000167	-	6.691166983
109	RY*(15)O4 s(0.00%)p1.00(8.42%)d10.88(91.58%)	0.000001546	-	1.446388593
110	RY*(16)O4 s(0.00%)p1.00(2.99%)d32.45(97.01%)	0.000000032	-	6.495715678
111	RY*(17)O4 s(8.97%)p10.08(90.41%)d0.07(0.62%)	0.000002359	-	4.679296352
112	RY*(18)O4 s(0.00%)p1.00(0.98%)d99.99(99.02%)	0.000000012	-	6.521989936
113	RY*(19)O4 s(99.96%)p0.00(0.01%)d0.00(0.03%)	0.000000002	-	49.562318361
114	RY*(20)O4 s(0.09%)p6.17(0.57%)d99.99(99.34%)	0.000000100	-	6.758722566
115	RY*(21)O4 s(1.89%)p39.31(74.22%)d12.65(23.89%)	0.000001556	-	1.756965811
116	RY*(22)O4 s(0.25%)p3.15(0.79%)d99.99(98.96%)	0.000000084	-	6.627669318

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)S1-O2	444, 445	1.984869811	-	-1.069581728
2	BD(1)S1-O3	446, 447	1.984869811	-	-1.069581728
3	BD(2)S1-O3	448, 449	1.999068163	-	-0.491507592
4	BD(1)S1-O4	450, 451	1.984869811	-	-1.069581728
5	BD*(1)O2-O4		1.960049866	-	-0.392874967
6	BD(1)O2-O4	452, 453	1.333829261	-	-0.358030515
7	CR(1)S1	454	1.999999936	-	-87.929539472
8	CR(2)S1	455	1.999453450	-	-9.181822616
9	CR(3)S1	456	1.999833920	-	-6.133769868
10	CR(4)S1	457	1.999833920	-	-6.133769868
11	CR(5)S1	458	1.999726377	-	-6.145239554
12	CR(1)O2	459	1.999782297	-	-18.989655829
13	CR(1)O3	460	1.999782297	-	-18.989655829
14	CR(1)O4	461	1.999782296	-	-18.989655819
15	LP(1)O2	462	1.974620216	-	-0.919946451
16	LP(2)O2	463	1.842170029	-	-0.375510142
17	LP(1)O3	464	1.974620216	-	-0.919946451
18	LP(2)O3	465	1.842170029	-	-0.375510142
19	LP(1)O4	466	1.974620215	-	-0.919946450
20	LP(2)O4	467	1.842170029	-	-0.375510142
21	RY(1)S1	468	0.077785604	-	0.569714732
22	RY*(2)S1	469	0.067482298	-	0.938448906
23	RY*(3)S1	470	0.067482298	-	0.938448906
24	RY*(4)S1	471	0.039671244	-	0.608060295
25	RY*(5)S1	472	0.006586692	-	1.407002078
26	RY*(6)S1	473	0.006586692	-	1.407002078
27	RY*(7)S1	474	0.003783900	-	2.563913679
28	RY*(8)S1	475	0.000037870	-	2.795891308
29	RY*(9)S1	476	0.000027335	-	0.288601233
30	RY*(10)S1	477	0.000030093	-	1.662779595
31	RY*(11)S1	478	0.000027335	-	0.288601232
32	RY*(12)S1	479	0.000000005	-	16.289850160
33	RY*(13)S1	480	0.000003022	-	0.815570442
34	RY*(14)S1	481	0.000002040	-	1.854277926
35	RY*(15)S1	482	0.000000342	-	0.221602963
36	RY*(16)S1	483	0.000000016	-	16.042918391
37	RY*(17)S1	484	0.000000079	-	1.677030479
38	RY*(18)S1	485	0.000000066	-	2.611711772
39	RY*(19)S1	486	0.000000000	-	4.533692147
40	RY*(20)S1	487	0.000000000	-	2.072005415
41	RY*(21)S1	488	0.000000005	-	16.289934704
42	RY*(22)S1	489	0.000000000	-	2.072005415
43	RY*(23)S1	490	0.000000000	-	180.115355977
44	RY*(24)S1	491	0.000000065	-	2.612650918
45	RY*(25)S1	492	0.000000080	-	1.676175879
46	RY*(26)S1	493	0.000000001	-	8.018536111
47	RY*(1)O2	494	0.000850722	-	0.366854417
48	RY*(2)O2	495	0.000782676	-	1.111988241
49	RY*(3)O2	496	0.000709063	-	1.736607957
50	RY*(4)O2	497	0.000350025	-	1.473403829
51	RY*(5)O2	498	0.000246100	-	1.419118523
52	RY*(6)O2	499	0.000232897	-	0.910726034
53	RY*(7)O2	500	0.000133430	-	1.659030988
54	RY*(8)O2	501	0.000046678	-	1.165367827
55	RY*(9)O2	502	0.000003685	-	4.481426071
56	RY*(10)O2	503	0.000002356	-	1.752228172
57	RY*(11)O2	504	0.000000656	-	1.310704663
58	RY*(12)O2	505	0.000000075	-	4.194151361
59	RY*(13)O2	506	0.000001096	-	1.738091611
60	RY*(14)O2	507	0.000000067	-	6.791403037
61	RY*(15)O2	508	0.000000773	-	4.445137344
62	RY*(16)O2	509	0.000000000	-	6.534104620
63	RY*(17)O2	510	0.000001542	-	1.446425175
64	RY*(18)O2	511	0.000000047	-	6.483564540
65	RY*(19)O2	512	0.000001784	-	1.414849758
66	RY*(20)O2	513	0.000000189	-	6.664353815
67	RY*(21)O2	514	0.000000002	-	49.562538927
68	RY*(22)O2	515	0.000000105	-	6.616562627
69	RY*(1)O3	516	0.000850722	-	0.366854417
70	RY*(2)O3	517	0.000709063	-	1.736607957
71	RY*(3)O3	518	0.000641315	-	1.063921124
72	RY*(4)O3	519	0.000278889	-	1.522364548
73	RY*(5)O3	520	0.000246100	-	1.419118523
74	RY*(6)O3	521	0.000232897	-	0.910726035
75	RY*(7)O3	522	0.000133430	-	1.659030989
76	RY*(8)O3	523	0.000046678	-	1.165367827
77	RY*(9)O3	524	0.000001243	-	4.461503088
78	RY*(10)O3	525	0.000001312	-	1.643411044
79	RY*(11)O3	526	0.000000656	-	1.310577526
80	RY*(12)O3	527	0.000000075	-	4.194215977
81	RY*(13)O3	528	0.000001522	-	1.102040472
82	RY*(14)O3	529	0.000000177	-	6.682147020
83	RY*(15)O3	530	0.000001539	-	1.447222117
84	RY*(16)O3	531	0.000000040	-	6.494960388
85	RY*(17)O3	532	0.000003297	-	4.783620461
86	RY*(18)O3	533	0.000000011	-	6.522037463
87	RY*(19)O3	534	0.000000002	-	49.561788747
88	RY*(20)O3	535	0.000000103	-	6.756950333
89	RY*(21)O3	536	0.000002334	-	1.836353553
90	RY*(22)O3	537	0.000000068	-	6.638776643
91	RY*(1)O4	538	0.000850722	-	0.366854417
92	RY*(2)O4	539	0.000782676	-	1.111988241
93	RY*(3)O4	540	0.000709063	-	1.736607957
94	RY*(4)O4	541	0.000350025	-	1.473403829
95	RY*(5)O4	542	0.000246100	-	1.419118523
96	RY*(6)O4	543	0.000232897	-	0.910726034
97	RY*(7)O4	544	0.000133430	-	1.659030989
98	RY*(8)O4	545	0.000046678	-	1.165367826
99	RY*(9)O4	546	0.000001249	-	4.450691144
100	RY*(10)O4	547	0.000001499	-	1.145180214
101	RY*(11)O4	548	0.000000656	-	1.310704790
102	RY*(12)O4	549	0.000000075	-	4.194151360
103	RY*(13)O4	550	0.000003041	-	1.794580615
104	RY*(14)O4	551	0.000000167	-	6.691166983
105	RY*(15)O4	552	0.000001546	-	1.446388593
106	RY*(16)O4	553	0.000000032	-	6.495715678
107	RY*(17)O4	554	0.000002359	-	4.679296352
108	RY*(18)O4	555	0.000000012	-	6.521989936
109	RY*(19)O4	556	0.000000002	-	49.562318361
110	RY*(20)O4	557	0.000000100	-	6.758722566
111	RY*(21)O4	558	0.000001556	-	1.756965811
112	RY*(22)O4	559	0.000000084	-	6.627669318
113	BD*(1)S1-O2		0.145940020	-	0.254671350
114	BD*(1)S1-O3		0.145940019	-	0.254671350
115	BD*(2)S1-O3		0.586671495	-	-0.181240776
116	BD*(1)S1-O4		0.145940019	-	0.254671350

ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT)