WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	NO2(2)
Symmetry	C2V
Basis	6-311+G(2d,p)
UB3LYP Energy	-205.145963151 Hartree
Dipole Moment	0.3481 Debye
Server	class (387436)
CPU time	77.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	241.6198131	8.05956943386
b	13.0493646	0.43527994957
c	12.3807093	0.41297600956

Atom	Symbol	Charge
1	N	0.141280
2	O	-0.070640
3	O	-0.070640

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	B2	1	α	-19.24876
2	A1	1	α	-19.24875
3	A1	1	α	-14.57211
4	A1	1	α	-1.30203
5	B2	1	α	-1.15569
6	A1	1	α	-0.69102
7	A1	1	α	-0.5933
8	B2	1	α	-0.58913
9	B1	1	α	-0.58279
10	B2	1	α	-0.39748
11	A2	1	α	-0.39357
12	A1	1	α	-0.30087
13	B1	0	α	-0.10336
14	A1	0	α	0.02927
15	B2	0	α	0.07404
16	A1	0	α	0.08326
17	B1	0	α	0.08663
18	A1	0	α	0.1553
19	B2	0	α	0.172
20	A2	0	α	0.18592
21	A1	0	α	0.19885
22	B1	0	α	0.22295
23	A1	0	α	0.24872
24	B2	0	α	0.24968
25	A1	0	α	0.31128
26	B2	0	α	0.35737
27	B2	0	α	0.42178
28	A1	0	α	0.67196
29	B1	0	α	0.68583
30	B2	0	α	0.73743
31	A1	0	α	0.83115
32	B1	0	α	0.88386
33	A1	0	α	0.92619
34	A1	0	α	0.96028
35	A2	0	α	0.97978
36	B2	0	α	0.98318
37	B2	0	α	1.02863
38	A2	0	α	1.04635
39	A1	0	α	1.05082
40	B1	0	α	1.05283
41	B2	0	α	1.36858
42	A2	0	α	1.43284
43	A1	0	α	1.47459
44	B2	0	α	1.50157
45	A1	0	α	1.50229
46	B1	0	α	1.54148
47	B2	0	α	1.62848
48	A1	0	α	1.80484
49	B1	0	α	1.98832
50	B2	0	α	2.13204
51	A2	0	α	2.22572
52	A1	0	α	2.38247
53	B2	0	α	2.425
54	A1	0	α	2.54685
55	B1	0	α	3.67372
56	A1	0	α	3.78501
57	B2	0	α	4.32095
58	B1	0	α	4.56132
59	A1	0	α	4.56841
60	A2	0	α	4.62964
61	A1	0	α	4.66267
62	B2	0	α	4.7738
63	B1	0	α	4.93887
64	A2	0	α	4.9512
65	B2	0	α	4.9614
66	A1	0	α	5.03185
67	A1	0	α	5.8115
68	B2	0	α	6.22892
69	A2	0	α	6.62469
70	B1	0	α	6.63646
71	B2	0	α	6.63748
72	A1	0	α	6.64914
73	A2	0	α	6.85077
74	B2	0	α	6.85798
75	B1	0	α	6.88182
76	A1	0	α	6.95705
77	B2	0	α	7.10936
78	A1	0	α	7.12288
79	A1	0	α	35.47118
80	A1	0	α	49.80725
81	B2	0	α	49.82933
82	B2	1	β	-19.23972
83	A1	1	β	-19.2397
84	A1	1	β	-14.56117
85	A1	1	β	-1.28364
86	B2	1	β	-1.13481
87	A1	1	β	-0.65908
88	B1	1	β	-0.57192
89	B2	1	β	-0.56722
90	A1	1	β	-0.54772
91	A2	1	β	-0.38638
92	B2	1	β	-0.35799
93	A1	0	β	-0.16069
94	B1	0	β	-0.08711
95	A1	0	β	0.03539
96	B2	0	β	0.07512
97	B1	0	β	0.08736
98	A1	0	β	0.08754
99	A1	0	β	0.15994
100	B2	0	β	0.17357
101	A2	0	β	0.18571
102	A1	0	β	0.20435
103	B1	0	β	0.22433
104	B2	0	β	0.25019
105	A1	0	β	0.2578
106	A1	0	β	0.31492
107	B2	0	β	0.36047
108	B2	0	β	0.44923
109	B1	0	β	0.69306
110	A1	0	β	0.69497
111	B2	0	β	0.73996
112	A1	0	β	0.84778
113	B1	0	β	0.90015
114	A1	0	β	0.93375
115	A1	0	β	0.98
116	A2	0	β	0.9833
117	B2	0	β	0.99327
118	B2	0	β	1.04559
119	A2	0	β	1.05029
120	B1	0	β	1.05656
121	A1	0	β	1.06215
122	B2	0	β	1.38041
123	A2	0	β	1.44015
124	A1	0	β	1.48325
125	B2	0	β	1.51125
126	A1	0	β	1.52242
127	B1	0	β	1.56029
128	B2	0	β	1.63733
129	A1	0	β	1.8195
130	B1	0	β	1.99183
131	B2	0	β	2.15346
132	A2	0	β	2.23669
133	A1	0	β	2.39593
134	B2	0	β	2.43586
135	A1	0	β	2.56759
136	B1	0	β	3.6846
137	A1	0	β	3.82565
138	B2	0	β	4.3302
139	A1	0	β	4.58301
140	B1	0	β	4.60298
141	A2	0	β	4.63569
142	A1	0	β	4.70372
143	B2	0	β	4.80485
144	B1	0	β	4.94715
145	A2	0	β	4.95812
146	B2	0	β	4.9907
147	A1	0	β	5.06013
148	A1	0	β	5.82767
149	B2	0	β	6.24094
150	A2	0	β	6.6438
151	B1	0	β	6.66741
152	B2	0	β	6.66779
153	A1	0	β	6.67406
154	A2	0	β	6.86964
155	B1	0	β	6.88889
156	B2	0	β	6.88898
157	A1	0	β	6.99144
158	B2	0	β	7.1286
159	A1	0	β	7.14136
160	A1	0	β	35.48268
161	A1	0	β	49.81631
162	B2	0	β	49.83834
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	N	0.48167
2	O	0.00917
3	O	0.00917

Atom	Symbol	Charge
1	N	0.48167
2	O	0.00917
3	O	0.00917

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	N1 Cor(1S)	0.999885079	-	-14.451153816
2	N1 Val(2S)	0.671913280	-	-0.605567868
3	N1 Ryd(3S)	0.030005976	-	0.506242443
4	N1 Ryd(4S)	0.000048462	-	3.693696952
5	N1 Ryd(5S)	0.000006869	-	31.927414633
6	N1 Val(2p)	0.508588148	-	-0.332691153
7	N1 Ryd(4p)	0.000312325	-	0.689673912
8	N1 Ryd(3p)	0.000034241	-	0.665033220
9	N1 Ryd(5p)	0.000008296	-	3.167637561
10	N1 Val(2p)	0.458682932	-	-0.239560886
11	N1 Ryd(3p)	0.008758100	-	0.926748999
12	N1 Ryd(4p)	0.000242613	-	1.017343169
13	N1 Ryd(5p)	0.000043085	-	3.624939474
14	N1 Val(2p)	0.775853992	-	-0.369002056
15	N1 Ryd(3p)	0.003370541	-	0.725684753
16	N1 Ryd(4p)	0.000590560	-	0.758223250
17	N1 Ryd(5p)	0.000017791	-	3.199309477
18	N1 Ryd(3d)	0.001299155	-	2.803465373
19	N1 Ryd(4d)	0.000004314	-	3.980899615
20	N1 Ryd(3d)	0.000277985	-	2.535006282
21	N1 Ryd(4d)	0.000016380	-	3.502163877
22	N1 Ryd(3d)	0.001364008	-	3.029576053
23	N1 Ryd(4d)	0.000029951	-	4.277924707
24	N1 Ryd(3d)	0.000721693	-	2.883416169
25	N1 Ryd(4d)	0.000071506	-	4.105558857
26	N1 Ryd(3d)	0.000641001	-	2.801622478
27	N1 Ryd(4d)	0.000012299	-	3.996912018
28	O2 Cor(1S)	0.999893300	-	-19.045873422
29	O2 Val(2S)	0.877873209	-	-0.987176883
30	O2 Ryd(3S)	0.004728369	-	0.643030157
31	O2 Ryd(4S)	0.000092010	-	1.330919147
32	O2 Ryd(5S)	0.000000126	-	49.631018364
33	O2 Val(2p)	0.740745787	-	-0.356855987
34	O2 Ryd(3p)	0.000689867	-	0.509030573
35	O2 Ryd(4p)	0.000021355	-	0.770328658
36	O2 Ryd(5p)	0.000000741	-	4.822883347
37	O2 Val(2p)	0.694067319	-	-0.350088731
38	O2 Ryd(3p)	0.001789411	-	0.705138059
39	O2 Ryd(4p)	0.000130507	-	0.747420366
40	O2 Ryd(5p)	0.000068354	-	5.350580191
41	O2 Val(2p)	0.936471079	-	-0.391917726
42	O2 Ryd(3p)	0.002564651	-	0.570144326
43	O2 Ryd(4p)	0.000046672	-	0.818246336
44	O2 Ryd(5p)	0.000015803	-	4.934420032
45	O2 Ryd(3d)	0.002677909	-	1.513915461
46	O2 Ryd(4d)	0.000017361	-	6.696138788
47	O2 Ryd(3d)	0.000563806	-	1.457162022
48	O2 Ryd(4d)	0.000012752	-	6.582434534
49	O2 Ryd(3d)	0.002470698	-	1.771700413
50	O2 Ryd(4d)	0.000046468	-	6.792217226
51	O2 Ryd(3d)	0.002109552	-	1.834925285
52	O2 Ryd(4d)	0.000028217	-	6.828509965
53	O2 Ryd(3d)	0.001450251	-	1.593398965
54	O2 Ryd(4d)	0.000024134	-	6.691163271
55	O3 Cor(1S)	0.999893300	-	-19.045873422
56	O3 Val(2S)	0.877873209	-	-0.987176883
57	O3 Ryd(3S)	0.004728369	-	0.643030157
58	O3 Ryd(4S)	0.000092010	-	1.330919147
59	O3 Ryd(5S)	0.000000126	-	49.631018364
60	O3 Val(2p)	0.740745787	-	-0.356855987
61	O3 Ryd(3p)	0.000689867	-	0.509030573
62	O3 Ryd(4p)	0.000021355	-	0.770328658
63	O3 Ryd(5p)	0.000000741	-	4.822883347
64	O3 Val(2p)	0.694067319	-	-0.350088731
65	O3 Ryd(3p)	0.001789411	-	0.705138059
66	O3 Ryd(4p)	0.000130507	-	0.747420366
67	O3 Ryd(5p)	0.000068354	-	5.350580191
68	O3 Val(2p)	0.936471079	-	-0.391917726
69	O3 Ryd(3p)	0.002564651	-	0.570144326
70	O3 Ryd(4p)	0.000046672	-	0.818246336
71	O3 Ryd(5p)	0.000015803	-	4.934420032
72	O3 Ryd(3d)	0.002677909	-	1.513915461
73	O3 Ryd(4d)	0.000017361	-	6.696138788
74	O3 Ryd(3d)	0.000563806	-	1.457162022
75	O3 Ryd(4d)	0.000012752	-	6.582434534
76	O3 Ryd(3d)	0.002470698	-	1.771700413
77	O3 Ryd(4d)	0.000046468	-	6.792217226
78	O3 Ryd(3d)	0.002109552	-	1.834925285
79	O3 Ryd(4d)	0.000028217	-	6.828509965
80	O3 Ryd(3d)	0.001450251	-	1.593398965
81	O3 Ryd(4d)	0.000024134	-	6.691163271

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)N1(O2) 1s(31.65%)p2.16(68.25%)d0.00(0.10%)	0.468321414	α	-0.303917677
2	BD(1)O2(N1) 2s(26.71%)p2.72(72.77%)d0.02(0.52%)	0.558519656	α	-0.444309406
3	BD(1)N1(O3) 1s(31.65%)p2.16(68.25%)d0.00(0.10%)	0.468321414	α	-0.303917677
4	BD(1)O3(N1) 3s(26.71%)p2.72(72.77%)d0.02(0.52%)	0.558519656	α	-0.444309406
5	CR(1)N1 s(100.00%)	0.999885138	α	-14.451205694
6	CR(1)O2 s(100.00%)p0.00(0.00%)	0.999892755	α	-19.046839650
7	CR(1)O3 s(100.00%)p0.00(0.00%)	0.999892755	α	-19.046839650
8	LP(1)N1 s(39.35%)p1.54(60.64%)d0.00(0.01%)	0.992588644	α	-0.559548597
9	LP*(2)N1 s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.509237375	α	-0.334567833
10	LP(1)O2 s(67.52%)p0.48(32.44%)d0.00(0.04%)	0.996149817	α	-0.840825633
11	LP(2)O2 s(6.09%)p15.38(93.64%)d0.05(0.28%)	0.964044855	α	-0.427924635
12	LP(3)O2 s(0.00%)p1.00(99.57%)d0.00(0.43%)	0.743980687	α	-0.359387662
13	LP(1)O3 s(67.52%)p0.48(32.44%)d0.00(0.04%)	0.996149817	α	-0.840825633
14	LP(2)O3 s(6.09%)p15.38(93.64%)d0.05(0.28%)	0.964044855	α	-0.427924635
15	LP(3)O3 s(0.00%)p1.00(99.57%)d0.00(0.43%)	0.743980687	α	-0.359387662
16	RY*(1)N1 s(84.05%)p0.10(8.76%)d0.09(7.19%)	0.015267972	α	0.737992474
17	RY*(2)N1 s(0.00%)p1.00(95.56%)d0.05(4.44%)	0.006131399	α	1.052778420
18	RY*(3)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.001303469	α	2.674736168
19	RY*(4)N1 s(0.00%)p1.00(24.83%)d3.03(75.17%)	0.001005871	α	2.413244523
20	RY*(5)N1 s(9.45%)p8.11(76.65%)d1.47(13.90%)	0.000707043	α	1.625025960
21	RY*(6)N1 s(0.00%)p1.00(100.00%)	-0.000000000	α	3.167694670
22	RY*(7)N1 s(99.01%)p0.01(0.91%)d0.00(0.08%)	0.000000075	α	31.635103487
23	RY*(8)N1 s(0.00%)p1.00(80.15%)d0.25(19.85%)	0.000009088	α	1.657240392
24	RY*(9)N1 s(0.00%)p1.00(99.59%)d0.00(0.41%)	0.000000001	α	3.443735532
25	RY*(10)N1 s(93.35%)p0.00(0.31%)d0.07(6.33%)	0.000007871	α	3.601973480
26	RY*(11)N1 s(1.94%)p50.54(98.03%)d0.01(0.03%)	0.000001883	α	0.722862044
27	RY*(12)N1 s(0.22%)p99.99(99.74%)d0.16(0.03%)	0.000000323	α	3.056824852
28	RY*(13)N1 s(0.00%)p1.00(100.00%)	0.000000000	α	0.692536450
29	RY*(14)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	4.109628820
30	RY*(15)N1 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000000000	α	2.534023229
31	RY*(16)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	α	3.502343556
32	RY*(17)N1 s(0.00%)p1.00(100.00%)	0.000000000	α	0.664793629
33	RY*(18)N1 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000109	α	4.289813170
34	RY*(19)N1 s(7.72%)p1.07(8.29%)d10.88(84.00%)	0.000008784	α	2.624973986
35	RY*(20)N1 s(0.02%)p26.40(0.65%)d99.99(99.32%)	0.000000690	α	4.027933542
36	RY*(21)N1 s(1.56%)p6.01(9.38%)d57.07(89.06%)	0.000001956	α	2.547074246
37	RY*(22)N1 s(0.01%)p0.00(0.01%)d1.00(99.99%)	0.000000065	α	3.991342345
38	RY*(1)O2 s(36.69%)p1.69(62.09%)d0.03(1.23%)	0.004700626	α	0.691723420
39	RY*(2)O2 s(0.00%)p1.00(92.05%)d0.09(7.95%)	0.000748891	α	0.849523423
40	RY*(3)O2 s(56.55%)p0.69(39.05%)d0.08(4.40%)	0.000377121	α	0.774966911
41	RY*(4)O2 s(8.16%)p4.45(36.34%)d6.80(55.50%)	0.000111138	α	2.400239063
42	RY*(5)O2 s(1.08%)p51.34(55.51%)d40.15(43.41%)	0.000060873	α	1.362790962
43	RY*(6)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	α	4.821052635
44	RY*(7)O2 s(99.93%)p0.00(0.03%)d0.00(0.04%)	0.000000015	α	49.628043377
45	RY*(8)O2 s(4.58%)p20.42(93.53%)d0.41(1.89%)	0.000000676	α	0.857747363
46	RY*(9)O2 s(0.41%)p99.99(72.10%)d67.45(27.49%)	0.000001158	α	4.225744823
47	RY*(10)O2 s(76.33%)p0.09(6.65%)d0.22(17.01%)	0.000000054	α	1.488951601
48	RY*(11)O2 s(4.06%)p23.42(95.08%)d0.21(0.86%)	0.000000835	α	0.746772719
49	RY*(12)O2 s(0.91%)p99.99(94.27%)d5.31(4.82%)	0.000000144	α	4.673114053
50	RY*(13)O2 s(0.00%)p1.00(1.81%)d54.10(98.19%)	-0.000000000	α	1.520480726
51	RY*(14)O2 s(0.00%)p1.00(1.92%)d50.95(98.08%)	0.000000000	α	6.565851334
52	RY*(15)O2 s(0.00%)p1.00(3.37%)d28.65(96.63%)	0.000000000	α	1.413731486
53	RY*(16)O2 s(0.00%)p1.00(1.44%)d68.65(98.56%)	0.000000000	α	6.513454739
54	RY*(17)O2 s(0.00%)p1.00(99.84%)d0.00(0.16%)	0.000000000	α	0.670330715
55	RY*(18)O2 s(0.08%)p40.81(3.21%)d99.99(96.71%)	0.000000211	α	6.609702819
56	RY*(19)O2 s(10.09%)p3.29(33.17%)d5.63(56.74%)	0.000003145	α	1.819741530
57	RY*(20)O2 s(0.10%)p0.50(0.05%)d99.99(99.85%)	0.000000047	α	6.822664630
58	RY*(21)O2 s(0.66%)p14.18(9.29%)d99.99(90.06%)	0.000006638	α	1.476470323
59	RY*(22)O2 s(0.06%)p12.57(0.78%)d99.99(99.16%)	0.000000367	α	6.649001071
60	RY*(1)O3 s(36.69%)p1.69(62.09%)d0.03(1.23%)	0.004700626	α	0.691723420
61	RY*(2)O3 s(0.00%)p1.00(92.05%)d0.09(7.95%)	0.000748891	α	0.849523423
62	RY*(3)O3 s(56.55%)p0.69(39.05%)d0.08(4.40%)	0.000377121	α	0.774966911
63	RY*(4)O3 s(8.16%)p4.45(36.34%)d6.80(55.50%)	0.000111138	α	2.400239063
64	RY*(5)O3 s(1.08%)p51.34(55.51%)d40.15(43.41%)	0.000060873	α	1.362790961
65	RY*(6)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	α	4.821052635
66	RY*(7)O3 s(99.93%)p0.00(0.03%)d0.00(0.04%)	0.000000015	α	49.628043377
67	RY*(8)O3 s(4.58%)p20.42(93.53%)d0.41(1.89%)	0.000000676	α	0.857747364
68	RY*(9)O3 s(0.41%)p99.99(72.10%)d67.45(27.49%)	0.000001158	α	4.225744823
69	RY*(10)O3 s(76.33%)p0.09(6.65%)d0.22(17.01%)	0.000000054	α	1.488951601
70	RY*(11)O3 s(4.06%)p23.42(95.08%)d0.21(0.86%)	0.000000835	α	0.746772719
71	RY*(12)O3 s(0.91%)p99.99(94.27%)d5.31(4.82%)	0.000000144	α	4.673114053
72	RY*(13)O3 s(0.00%)p1.00(1.81%)d54.10(98.19%)	-0.000000000	α	1.520480726
73	RY*(14)O3 s(0.00%)p1.00(1.92%)d50.95(98.08%)	0.000000000	α	6.565851334
74	RY*(15)O3 s(0.00%)p1.00(3.37%)d28.65(96.63%)	0.000000000	α	1.413731486
75	RY*(16)O3 s(0.00%)p1.00(1.44%)d68.65(98.56%)	0.000000000	α	6.513454739
76	RY*(17)O3 s(0.00%)p1.00(99.84%)d0.00(0.16%)	-0.000000000	α	0.670330715
77	RY*(18)O3 s(0.08%)p40.81(3.21%)d99.99(96.71%)	0.000000211	α	6.609702819
78	RY*(19)O3 s(10.09%)p3.29(33.17%)d5.63(56.74%)	0.000003145	α	1.819741530
79	RY*(20)O3 s(0.10%)p0.50(0.05%)d99.99(99.85%)	0.000000047	α	6.822664630
80	RY*(21)O3 s(0.66%)p14.18(9.29%)d99.99(90.06%)	0.000006638	α	1.476470323
81	RY*(22)O3 s(0.06%)p12.57(0.78%)d99.99(99.16%)	0.000000367	α	6.649001071
82	BD(1)N1(O2) 1s(31.65%)p2.16(68.25%)d0.00(0.10%)	0.518093886	β	-0.385007387
83	BD(1)O2(N1) 2s(26.71%)p2.72(72.77%)d0.02(0.52%)	0.500034100	β	-0.360743843
84	BD(1)N1(O3) 1s(31.65%)p2.16(68.25%)d0.00(0.10%)	0.495261869	β	-0.310031324
85	BD(1)O3(N1) 3s(26.71%)p2.72(72.77%)d0.02(0.52%)	0.750585126	β	-0.351529399
86	CR(1)N1 s(100.00%)	0.483917712	β	-0.268887735
87	CR(1)O2 s(100.00%)p0.00(0.00%)	0.747347682	β	-0.388110372
88	CR(1)O3 s(100.00%)p0.00(0.00%)	0.509012322	β	-0.383031916
89	LP(1)N1 s(39.35%)p1.54(60.64%)d0.00(0.01%)	0.499766703	β	-0.361863212
90	LP*(2)N1 s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.999782222	β	-14.440800665
91	LP(1)O2 s(67.52%)p0.48(32.44%)d0.00(0.04%)	0.999892167	β	-19.038753618
92	LP(2)O2 s(6.09%)p15.38(93.64%)d0.05(0.28%)	0.999892168	β	-19.038757162
93	LP(3)O2 s(0.00%)p1.00(99.57%)d0.00(0.43%)	0.990842410	β	-0.848242613
94	LP(1)O3 s(67.52%)p0.48(32.44%)d0.00(0.04%)	0.990842415	β	-0.848286815
95	LP(2)O3 s(6.09%)p15.38(93.64%)d0.05(0.28%)	0.750672475	β	-0.352165363
96	LP(3)O3 s(0.00%)p1.00(99.57%)d0.00(0.43%)	0.747710012	β	-0.387820633
97	RY*(1)N1 s(84.05%)p0.10(8.76%)d0.09(7.19%)	0.008175856	β	1.120906607
98	RY*(2)N1 s(0.00%)p1.00(95.56%)d0.05(4.44%)	0.001959795	β	2.682068699
99	RY*(3)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.001306420	β	2.313100253
100	RY*(4)N1 s(0.00%)p1.00(24.83%)d3.03(75.17%)	0.000784809	β	1.453012309
101	RY*(5)N1 s(9.45%)p8.11(76.65%)d1.47(13.90%)	-0.000000000	β	0.666139413
102	RY*(6)N1 s(0.00%)p1.00(100.00%)	-0.000000000	β	3.177512423
103	RY*(7)N1 s(99.01%)p0.01(0.91%)d0.00(0.08%)	0.000005917	β	0.481786876
104	RY*(8)N1 s(0.00%)p1.00(80.15%)d0.25(19.85%)	0.000007954	β	1.793921126
105	RY*(9)N1 s(0.00%)p1.00(99.59%)d0.00(0.41%)	0.000000024	β	3.371166554
106	RY*(10)N1 s(93.35%)p0.00(0.31%)d0.07(6.33%)	0.000009904	β	3.676506538
107	RY*(11)N1 s(1.94%)p50.54(98.03%)d0.01(0.03%)	0.000000758	β	0.769760443
108	RY*(12)N1 s(0.22%)p99.99(99.74%)d0.16(0.03%)	0.000000527	β	3.135826283
109	RY*(13)N1 s(0.00%)p1.00(100.00%)	0.000000078	β	31.657230520
110	RY*(14)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	β	4.113354082
111	RY*(15)N1 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000000000	β	2.572272205
112	RY*(16)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	β	3.525497436
113	RY*(17)N1 s(0.00%)p1.00(100.00%)	-0.000000000	β	0.702066284
114	RY*(18)N1 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000193	β	4.322543508
115	RY*(19)N1 s(7.72%)p1.07(8.29%)d10.88(84.00%)	0.000008749	β	2.731029789
116	RY*(20)N1 s(0.02%)p26.40(0.65%)d99.99(99.32%)	0.000000621	β	4.059681326
117	RY*(21)N1 s(1.56%)p6.01(9.38%)d57.07(89.06%)	0.000003918	β	2.779071719
118	RY*(22)N1 s(0.01%)p0.00(0.01%)d1.00(99.99%)	0.000000034	β	4.026523162
119	RY*(1)O2 s(36.69%)p1.69(62.09%)d0.03(1.23%)	0.000985607	β	0.908175486
120	RY*(2)O2 s(0.00%)p1.00(92.05%)d0.09(7.95%)	0.000804042	β	0.834643210
121	RY*(3)O2 s(56.55%)p0.69(39.05%)d0.08(4.40%)	0.000253163	β	1.269241179
122	RY*(4)O2 s(8.16%)p4.45(36.34%)d6.80(55.50%)	0.000060464	β	1.227781854
123	RY*(5)O2 s(1.08%)p51.34(55.51%)d40.15(43.41%)	0.000000000	β	0.667276977
124	RY*(6)O2 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	β	4.828392418
125	RY*(7)O2 s(99.93%)p0.00(0.03%)d0.00(0.04%)	0.000005076	β	1.124557454
126	RY*(8)O2 s(4.58%)p20.42(93.53%)d0.41(1.89%)	0.000000988	β	0.787303515
127	RY*(9)O2 s(0.41%)p99.99(72.10%)d67.45(27.49%)	0.000002157	β	5.103747861
128	RY*(10)O2 s(76.33%)p0.09(6.65%)d0.22(17.01%)	0.000000008	β	49.666510523
129	RY*(11)O2 s(4.06%)p23.42(95.08%)d0.21(0.86%)	0.000000802	β	0.809910937
130	RY*(12)O2 s(0.91%)p99.99(94.27%)d5.31(4.82%)	0.000000276	β	4.887415478
131	RY*(13)O2 s(0.00%)p1.00(1.81%)d54.10(98.19%)	-0.000000000	β	1.517988309
132	RY*(14)O2 s(0.00%)p1.00(1.92%)d50.95(98.08%)	-0.000000000	β	6.597867231
133	RY*(15)O2 s(0.00%)p1.00(3.37%)d28.65(96.63%)	0.000000000	β	1.429696746
134	RY*(16)O2 s(0.00%)p1.00(1.44%)d68.65(98.56%)	0.000000000	β	6.542523032
135	RY*(17)O2 s(0.00%)p1.00(99.84%)d0.00(0.16%)	0.000009671	β	1.439845167
136	RY*(18)O2 s(0.08%)p40.81(3.21%)d99.99(96.71%)	0.000000026	β	6.591110664
137	RY*(19)O2 s(10.09%)p3.29(33.17%)d5.63(56.74%)	0.000002937	β	1.747131409
138	RY*(20)O2 s(0.10%)p0.50(0.05%)d99.99(99.85%)	0.000000053	β	6.834909890
139	RY*(21)O2 s(0.66%)p14.18(9.29%)d99.99(90.06%)	0.000006453	β	1.511269995
140	RY*(22)O2 s(0.06%)p12.57(0.78%)d99.99(99.16%)	0.000000006	β	6.528598771
141	RY*(1)O3 s(36.69%)p1.69(62.09%)d0.03(1.23%)	0.000894736	β	0.892223870
142	RY*(2)O3 s(0.00%)p1.00(92.05%)d0.09(7.95%)	0.000716693	β	0.835279174
143	RY*(3)O3 s(56.55%)p0.69(39.05%)d0.08(4.40%)	0.000249158	β	1.290085870
144	RY*(4)O3 s(8.16%)p4.45(36.34%)d6.80(55.50%)	0.000060447	β	1.227458223
145	RY*(5)O3 s(1.08%)p51.34(55.51%)d40.15(43.41%)	-0.000000000	β	4.828388616
146	RY*(6)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000007267	β	0.952060510
147	RY*(7)O3 s(99.93%)p0.00(0.03%)d0.00(0.04%)	0.000001078	β	0.792362863
148	RY*(8)O3 s(4.58%)p20.42(93.53%)d0.41(1.89%)	0.000004061	β	4.972257571
149	RY*(9)O3 s(0.41%)p99.99(72.10%)d67.45(27.49%)	0.000000008	β	49.668315676
150	RY*(10)O3 s(76.33%)p0.09(6.65%)d0.22(17.01%)	-0.000000000	β	0.667273799
151	RY*(11)O3 s(4.06%)p23.42(95.08%)d0.21(0.86%)	0.000000692	β	0.820254975
152	RY*(12)O3 s(0.91%)p99.99(94.27%)d5.31(4.82%)	0.000000736	β	4.804576309
153	RY*(13)O3 s(0.00%)p1.00(1.81%)d54.10(98.19%)	0.000000000	β	1.518139721
154	RY*(14)O3 s(0.00%)p1.00(1.92%)d50.95(98.08%)	-0.000000000	β	6.597982001
155	RY*(15)O3 s(0.00%)p1.00(3.37%)d28.65(96.63%)	0.000000000	β	1.429420685
156	RY*(16)O3 s(0.00%)p1.00(1.44%)d68.65(98.56%)	-0.000000000	β	6.542539892
157	RY*(17)O3 s(0.00%)p1.00(99.84%)d0.00(0.16%)	0.000004191	β	1.478883599
158	RY*(18)O3 s(0.08%)p40.81(3.21%)d99.99(96.71%)	0.000000238	β	6.708958809
159	RY*(19)O3 s(10.09%)p3.29(33.17%)d5.63(56.74%)	0.000003166	β	1.784389691
160	RY*(20)O3 s(0.10%)p0.50(0.05%)d99.99(99.85%)	0.000000053	β	6.834897733
161	RY*(21)O3 s(0.66%)p14.18(9.29%)d99.99(90.06%)	0.000006704	β	1.515396102
162	RY*(22)O3 s(0.06%)p12.57(0.78%)d99.99(99.16%)	0.000000213	β	6.696265759

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)N1-O2	1, 2	0.999305320	α	-1.182884764
2	BD(1)N1-O3	3, 4	0.999305320	α	-1.182884764
3	CR(1)N1	5	0.999885138	α	-14.451205694
4	CR(1)O2	6	0.999892755	α	-19.046839640
5	CR(1)O3	7	0.999892755	α	-19.046839640
6	LP(1)N1	8	0.992588644	α	-0.559548597
7	LP*(2)N1	9	0.509237375	α	-0.334567833
8	LP(1)O2	10	0.996149816	α	-0.840825633
9	LP(2)O2	11	0.964044855	α	-0.427924635
10	LP(3)O2	12	0.743980687	α	-0.359387662
11	LP(1)O3	13	0.996149816	α	-0.840825633
12	LP(2)O3	14	0.964044855	α	-0.427924635
13	LP(3)O3	15	0.743980687	α	-0.359387662
14	RY*(1)N1	16	0.015267972	α	0.737992474
15	RY*(2)N1	17	0.006131399	α	1.052778420
16	RY*(3)N1	18	0.001303469	α	2.674736168
17	RY*(4)N1	19	0.001005871	α	2.413244523
18	RY*(5)N1	20	0.000707043	α	1.625025960
19	RY*(6)N1	21	-0.000000000	α	3.167694670
20	RY*(7)N1	22	0.000000075	α	31.635103487
21	RY*(8)N1	23	0.000009088	α	1.657240392
22	RY*(9)N1	24	0.000000001	α	3.443735532
23	RY*(10)N1	25	0.000007871	α	3.601973480
24	RY*(11)N1	26	0.000001883	α	0.722862044
25	RY*(12)N1	27	0.000000323	α	3.056824852
26	RY*(13)N1	28	0.000000000	α	0.692536450
27	RY*(14)N1	29	0.000000000	α	4.109628820
28	RY*(15)N1	30	0.000000000	α	2.534023229
29	RY*(16)N1	31	0.000000000	α	3.502343556
30	RY*(17)N1	32	0.000000000	α	0.664793629
31	RY*(18)N1	33	0.000000109	α	4.289813170
32	RY*(19)N1	34	0.000008784	α	2.624973986
33	RY*(20)N1	35	0.000000690	α	4.027933542
34	RY*(21)N1	36	0.000001956	α	2.547074246
35	RY*(22)N1	37	0.000000065	α	3.991342345
36	RY*(1)O2	38	0.004700626	α	0.691723420
37	RY*(2)O2	39	0.000748891	α	0.849523423
38	RY*(3)O2	40	0.000377121	α	0.774966911
39	RY*(4)O2	41	0.000111138	α	2.400239063
40	RY*(5)O2	42	0.000060873	α	1.362790962
41	RY*(6)O2	43	-0.000000000	α	4.821052635
42	RY*(7)O2	44	0.000000015	α	49.628043377
43	RY*(8)O2	45	0.000000676	α	0.857747363
44	RY*(9)O2	46	0.000001158	α	4.225744823
45	RY*(10)O2	47	0.000000054	α	1.488951601
46	RY*(11)O2	48	0.000000835	α	0.746772719
47	RY*(12)O2	49	0.000000144	α	4.673114053
48	RY*(13)O2	50	-0.000000000	α	1.520480726
49	RY*(14)O2	51	0.000000000	α	6.565851334
50	RY*(15)O2	52	0.000000000	α	1.413731486
51	RY*(16)O2	53	0.000000000	α	6.513454739
52	RY*(17)O2	54	0.000000000	α	0.670330715
53	RY*(18)O2	55	0.000000211	α	6.609702819
54	RY*(19)O2	56	0.000003145	α	1.819741530
55	RY*(20)O2	57	0.000000047	α	6.822664630
56	RY*(21)O2	58	0.000006638	α	1.476470323
57	RY*(22)O2	59	0.000000367	α	6.649001071
58	RY*(1)O3	60	0.004700626	α	0.691723420
59	RY*(2)O3	61	0.000748891	α	0.849523423
60	RY*(3)O3	62	0.000377121	α	0.774966911
61	RY*(4)O3	63	0.000111138	α	2.400239063
62	RY*(5)O3	64	0.000060873	α	1.362790961
63	RY*(6)O3	65	0.000000000	α	4.821052635
64	RY*(7)O3	66	0.000000015	α	49.628043377
65	RY*(8)O3	67	0.000000676	α	0.857747364
66	RY*(9)O3	68	0.000001158	α	4.225744823
67	RY*(10)O3	69	0.000000054	α	1.488951601
68	RY*(11)O3	70	0.000000835	α	0.746772719
69	RY*(12)O3	71	0.000000144	α	4.673114053
70	RY*(13)O3	72	-0.000000000	α	1.520480726
71	RY*(14)O3	73	0.000000000	α	6.565851334
72	RY*(15)O3	74	0.000000000	α	1.413731486
73	RY*(16)O3	75	0.000000000	α	6.513454739
74	RY*(17)O3	76	-0.000000000	α	0.670330715
75	RY*(18)O3	77	0.000000211	α	6.609702819
76	RY*(19)O3	78	0.000003145	α	1.819741530
77	RY*(20)O3	79	0.000000047	α	6.822664630
78	RY*(21)O3	80	0.000006638	α	1.476470323
79	RY*(22)O3	81	0.000000367	α	6.649001071
80	BD*(1)N1-O2		0.027535750	α	0.434657681
81	BD*(1)N1-O3		0.027535750	α	0.434657681
82	BD(1)N1-O2	82, 83	0.997735048	β	-1.086176595
83	BD(1)N1-O3	84, 85	0.999283307	β	-0.508781224
84	CR(1)N1	86	0.996362668	β	-0.614380743
85	CR(1)O2	87	0.993675494	β	-1.111742721
86	CR(1)O3	88	0.999782222	β	-14.440800665
87	LP(1)N1	89	0.999892167	β	-19.038753618
88	LP*(2)N1	90	0.999892168	β	-19.038757162
89	LP(1)O2	91	0.990842410	β	-0.848242613
90	LP(2)O2	92	0.990842415	β	-0.848286815
91	LP(3)O2	93	0.750672475	β	-0.352165363
92	LP(1)O3	94	0.747710012	β	-0.387820633
93	LP(2)O3	95	0.008175856	β	1.120906607
94	LP(3)O3	96	0.001959795	β	2.682068699
95	RY*(1)N1	97	0.001306420	β	2.313100253
96	RY*(2)N1	98	0.000784809	β	1.453012309
97	RY*(3)N1	99	-0.000000000	β	0.666139413
98	RY*(4)N1	100	-0.000000000	β	3.177512423
99	RY*(5)N1	101	0.000005917	β	0.481786876
100	RY*(6)N1	102	0.000007954	β	1.793921126
101	RY*(7)N1	103	0.000000024	β	3.371166554
102	RY*(8)N1	104	0.000009904	β	3.676506538
103	RY*(9)N1	105	0.000000758	β	0.769760443
104	RY*(10)N1	106	0.000000527	β	3.135826283
105	RY*(11)N1	107	0.000000078	β	31.657230520
106	RY*(12)N1	108	-0.000000000	β	4.113354082
107	RY*(13)N1	109	0.000000000	β	2.572272205
108	RY*(14)N1	110	0.000000000	β	3.525497436
109	RY*(15)N1	111	-0.000000000	β	0.702066284
110	RY*(16)N1	112	0.000000193	β	4.322543508
111	RY*(17)N1	113	0.000008749	β	2.731029789
112	RY*(18)N1	114	0.000000621	β	4.059681326
113	RY*(19)N1	115	0.000003918	β	2.779071719
114	RY*(20)N1	116	0.000000034	β	4.026523162
115	RY*(21)N1	117	0.000985607	β	0.908175486
116	RY*(22)N1	118	0.000804042	β	0.834643210
117	RY*(1)O2	119	0.000253163	β	1.269241179
118	RY*(2)O2	120	0.000060464	β	1.227781854
119	RY*(3)O2	121	0.000000000	β	0.667276977
120	RY*(4)O2	122	0.000000000	β	4.828392418
121	RY*(5)O2	123	0.000005076	β	1.124557454
122	RY*(6)O2	124	0.000000988	β	0.787303515
123	RY*(7)O2	125	0.000002157	β	5.103747861
124	RY*(8)O2	126	0.000000008	β	49.666510523
125	RY*(9)O2	127	0.000000802	β	0.809910937
126	RY*(10)O2	128	0.000000276	β	4.887415478
127	RY*(11)O2	129	-0.000000000	β	1.517988309
128	RY*(12)O2	130	0.000000000	β	6.597867231
129	RY*(13)O2	131	-0.000000000	β	1.429696746
130	RY*(14)O2	132	-0.000000000	β	6.542523032
131	RY*(15)O2	133	0.000009671	β	1.439845167
132	RY*(16)O2	134	0.000000026	β	6.591110664
133	RY*(17)O2	135	0.000002937	β	1.747131409
134	RY*(18)O2	136	0.000000053	β	6.834909890
135	RY*(19)O2	137	0.000006453	β	1.511269995
136	RY*(20)O2	138	0.000000006	β	6.528598771
137	RY*(21)O2	139	0.000894736	β	0.892223870
138	RY*(22)O2	140	0.000716693	β	0.835279174
139	RY*(1)O3	141	0.000249158	β	1.290085870
140	RY*(2)O3	142	0.000060447	β	1.227458223
141	RY*(3)O3	143	-0.000000000	β	4.828388616
142	RY*(4)O3	144	0.000007267	β	0.952060510
143	RY*(5)O3	145	0.000001078	β	0.792362863
144	RY*(6)O3	146	0.000004061	β	4.972257571
145	RY*(7)O3	147	0.000000008	β	49.668315676
146	RY*(8)O3	148	-0.000000000	β	0.667273799
147	RY*(9)O3	149	0.000000692	β	0.820254975
148	RY*(10)O3	150	0.000000736	β	4.804576309
149	RY*(11)O3	151	0.000000000	β	1.518139721
150	RY*(12)O3	152	0.000000000	β	6.597982001
151	RY*(13)O3	153	0.000000000	β	1.429420685
152	RY*(14)O3	154	-0.000000000	β	6.542539892
153	RY*(15)O3	155	0.000004191	β	1.478883599
154	RY*(16)O3	156	0.000000238	β	6.708958809
155	RY*(17)O3	157	0.000003166	β	1.784389691
156	RY*(18)O3	158	0.000000053	β	6.834897733
157	RY*(19)O3	159	0.000006704	β	1.515396102
158	RY*(20)O3	160	0.000000213	β	6.696265759
159	RY*(21)O3	161	0.020392938	β	0.340425365
160	RY*(22)O3	162	0.246563687	β	-0.152779499
161	BD*(1)N1-O2		0.234902726	β	-0.042617364
162	BD*(1)N1-O3		0.015103531	β	0.366847593

NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES"