WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C3H7NO
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-248.595277764 Hartree
Dipole Moment	4.1846 Debye
Server	class (226177)
CPU time	37.5 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	8.9165454	0.29742393986
b	4.1919559	0.13982859769
c	2.9575081	0.09865185134

Atom	Symbol	Charge
1	C	-0.306738
2	N	0.027895
3	C	0.243886
4	O	-0.493854
5	H	0.066490
6	C	-0.294629
7	H	0.122979
8	H	0.122979
9	H	0.113845
10	H	0.114700
11	H	0.167748
12	H	0.114700

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-19.09193
2	-	2	-	-14.35514
3	-	2	-	-10.26776
4	-	2	-	-10.21973
5	-	2	-	-10.20632
6	-	2	-	-1.04192
7	-	2	-	-0.95061
8	-	2	-	-0.74312
9	-	2	-	-0.71275
10	-	2	-	-0.57864
11	-	2	-	-0.52615
12	-	2	-	-0.48929
13	-	2	-	-0.47674
14	-	2	-	-0.42257
15	-	2	-	-0.42002
16	-	2	-	-0.41347
17	-	2	-	-0.39719
18	-	2	-	-0.38582
19	-	2	-	-0.26492
20	-	2	-	-0.25545
21	-	0	-	-0.00579
22	-	0	-	0.00264
23	-	0	-	0.01946
24	-	0	-	0.02794
25	-	0	-	0.04263
26	-	0	-	0.04489
27	-	0	-	0.05414
28	-	0	-	0.0692
29	-	0	-	0.07263
30	-	0	-	0.08077
31	-	0	-	0.1006
32	-	0	-	0.11382
33	-	0	-	0.11505
34	-	0	-	0.12984
35	-	0	-	0.14713
36	-	0	-	0.16687
37	-	0	-	0.1703
38	-	0	-	0.18552
39	-	0	-	0.20019
40	-	0	-	0.20703
41	-	0	-	0.20837
42	-	0	-	0.21923
43	-	0	-	0.24326
44	-	0	-	0.25234
45	-	0	-	0.26084
46	-	0	-	0.2742
47	-	0	-	0.27534
48	-	0	-	0.29318
49	-	0	-	0.31439
50	-	0	-	0.36137
51	-	0	-	0.37091
52	-	0	-	0.38762
53	-	0	-	0.40276
54	-	0	-	0.44071
55	-	0	-	0.45083
56	-	0	-	0.47566
57	-	0	-	0.49162
58	-	0	-	0.50125
59	-	0	-	0.53205
60	-	0	-	0.54859
61	-	0	-	0.54907
62	-	0	-	0.57338
63	-	0	-	0.60323
64	-	0	-	0.60991
65	-	0	-	0.6132
66	-	0	-	0.64593
67	-	0	-	0.67318
68	-	0	-	0.67506
69	-	0	-	0.67877
70	-	0	-	0.71281
71	-	0	-	0.75057
72	-	0	-	0.78884
73	-	0	-	0.79538
74	-	0	-	0.82646
75	-	0	-	0.86933
76	-	0	-	0.88715
77	-	0	-	0.93378
78	-	0	-	0.96606
79	-	0	-	1.01341
80	-	0	-	1.04862
81	-	0	-	1.07147
82	-	0	-	1.09622
83	-	0	-	1.09887
84	-	0	-	1.13082
85	-	0	-	1.13823
86	-	0	-	1.14348
87	-	0	-	1.18701
88	-	0	-	1.22158
89	-	0	-	1.22955
90	-	0	-	1.28443
91	-	0	-	1.30505
92	-	0	-	1.35163
93	-	0	-	1.36033
94	-	0	-	1.41038
95	-	0	-	1.43628
96	-	0	-	1.44657
97	-	0	-	1.45914
98	-	0	-	1.58182
99	-	0	-	1.61752
100	-	0	-	1.63822
101	-	0	-	1.7115
102	-	0	-	1.7249
103	-	0	-	1.77994
104	-	0	-	1.82609
105	-	0	-	1.838
106	-	0	-	1.84273
107	-	0	-	1.90078
108	-	0	-	1.90314
109	-	0	-	1.92097
110	-	0	-	1.95784
111	-	0	-	2.01297
112	-	0	-	2.15
113	-	0	-	2.15271
114	-	0	-	2.16998
115	-	0	-	2.19016
116	-	0	-	2.25258
117	-	0	-	2.3201
118	-	0	-	2.32864
119	-	0	-	2.33565
120	-	0	-	2.36096
121	-	0	-	2.37524
122	-	0	-	2.42841
123	-	0	-	2.47118
124	-	0	-	2.57414
125	-	0	-	2.59624
126	-	0	-	2.62921
127	-	0	-	2.68743
128	-	0	-	2.69414
129	-	0	-	2.73086
130	-	0	-	2.82058
131	-	0	-	2.82379
132	-	0	-	2.8348
133	-	0	-	2.99191
134	-	0	-	3.08654
135	-	0	-	3.10884
136	-	0	-	3.14716
137	-	0	-	3.24302
138	-	0	-	3.27976
139	-	0	-	3.31052
140	-	0	-	3.32463
141	-	0	-	3.34003
142	-	0	-	3.41626
143	-	0	-	3.42959
144	-	0	-	3.49423
145	-	0	-	3.50997
146	-	0	-	3.57299
147	-	0	-	3.62158
148	-	0	-	3.67731
149	-	0	-	3.75982
150	-	0	-	3.78144
151	-	0	-	3.8383
152	-	0	-	3.92019
153	-	0	-	3.99978
154	-	0	-	4.15499
155	-	0	-	4.22725
156	-	0	-	4.22878
157	-	0	-	4.26239
158	-	0	-	5.0109
159	-	0	-	5.03739
160	-	0	-	5.04868
161	-	0	-	5.09584
162	-	0	-	5.11956
163	-	0	-	5.19565
164	-	0	-	5.35121
165	-	0	-	5.47047
166	-	0	-	5.83414
167	-	0	-	6.06524
168	-	0	-	6.82314
169	-	0	-	6.8766
170	-	0	-	7.03931
171	-	0	-	7.24261
172	-	0	-	7.25754
173	-	0	-	23.97597
174	-	0	-	24.06976
175	-	0	-	24.09493
176	-	0	-	35.49846
177	-	0	-	50.00549
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.36249
2	N	-0.50208
3	C	0.54930
4	O	-0.63295
5	H	0.10856
6	C	-0.34515
7	H	0.18777
8	H	0.18777
9	H	0.20089
10	H	0.18743
11	H	0.23351
12	H	0.18743

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999342851	-	-10.069990666
2	C1 Val(2S)	1.067223702	-	-0.256321946
3	C1 Ryd(4S)	0.000841931	-	0.881369844
4	C1 Ryd(3S)	0.000126015	-	0.633217740
5	C1 Ryd(5S)	0.000002800	-	23.247420371
6	C1 Val(2p)	0.853343869	-	-0.082403284
7	C1 Ryd(4p)	0.002443460	-	0.594469906
8	C1 Ryd(3p)	0.000203141	-	0.211345677
9	C1 Ryd(5p)	0.000082870	-	3.111568413
10	C1 Val(2p)	1.237834353	-	-0.118451278
11	C1 Ryd(4p)	0.002802744	-	0.674937918
12	C1 Ryd(3p)	0.000180752	-	0.261003676
13	C1 Ryd(5p)	0.000017936	-	3.137576687
14	C1 Val(2p)	1.190624890	-	-0.112961623
15	C1 Ryd(4p)	0.001005421	-	0.590172798
16	C1 Ryd(3p)	0.000165403	-	0.199384130
17	C1 Ryd(5p)	0.000045157	-	3.036216978
18	C1 Ryd(3d)	0.000448999	-	1.871472858
19	C1 Ryd(4d)	0.000225369	-	2.760587699
20	C1 Ryd(3d)	0.000772062	-	1.781206020
21	C1 Ryd(4d)	0.000063266	-	2.579768291
22	C1 Ryd(3d)	0.001289333	-	1.853889544
23	C1 Ryd(4d)	0.000076275	-	2.728392514
24	C1 Ryd(3d)	0.001979192	-	2.065926370
25	C1 Ryd(4d)	0.000014081	-	3.048830729
26	C1 Ryd(3d)	0.001312603	-	1.985479887
27	C1 Ryd(4d)	0.000022629	-	2.946210042
28	N2 Cor(1S)	1.999353105	-	-14.193668802
29	N2 Val(2S)	1.228982939	-	-0.537920923
30	N2 Ryd(4S)	0.000976310	-	1.494793747
31	N2 Ryd(3S)	0.000219186	-	0.959681147
32	N2 Ryd(5S)	0.000000842	-	34.880236624
33	N2 Val(2p)	1.295783396	-	-0.258780681
34	N2 Ryd(4p)	0.001155346	-	1.309983599
35	N2 Ryd(3p)	0.000456331	-	0.743627720
36	N2 Ryd(5p)	0.000074208	-	4.186620063
37	N2 Val(2p)	1.299050359	-	-0.262555389
38	N2 Ryd(4p)	0.002042628	-	1.279744257
39	N2 Ryd(3p)	0.000356745	-	0.744366664
40	N2 Ryd(5p)	0.000095460	-	4.336497263
41	N2 Val(2p)	1.661971456	-	-0.258305761
42	N2 Ryd(3p)	0.005170226	-	0.568005649
43	N2 Ryd(4p)	0.000670822	-	0.603685610
44	N2 Ryd(5p)	0.000001568	-	3.804952756
45	N2 Ryd(3d)	0.001398877	-	1.823481886
46	N2 Ryd(4d)	0.000262743	-	5.171789169
47	N2 Ryd(3d)	0.000439742	-	1.430643069
48	N2 Ryd(4d)	0.000180961	-	4.789129753
49	N2 Ryd(3d)	0.000482886	-	1.404308900
50	N2 Ryd(4d)	0.000096313	-	4.776959144
51	N2 Ryd(3d)	0.000858385	-	1.842233303
52	N2 Ryd(4d)	0.000283126	-	5.185414080
53	N2 Ryd(3d)	0.001668081	-	1.640907371
54	N2 Ryd(4d)	0.000043984	-	4.833979011
55	C3 Cor(1S)	1.999411889	-	-10.143418687
56	C3 Val(2S)	0.837678382	-	-0.152687099
57	C3 Ryd(4S)	0.009298988	-	0.727926175
58	C3 Ryd(3S)	0.000209894	-	0.706698170
59	C3 Ryd(5S)	0.000040974	-	22.387216307
60	C3 Val(2p)	1.016922861	-	-0.060694175
61	C3 Ryd(4p)	0.004352623	-	1.201930019
62	C3 Ryd(3p)	0.000391206	-	0.701317564
63	C3 Ryd(5p)	0.000211505	-	2.253862417
64	C3 Val(2p)	0.771780078	-	0.006825574
65	C3 Ryd(4p)	0.013832437	-	1.081629668
66	C3 Ryd(3p)	0.000534559	-	0.764710464
67	C3 Ryd(5p)	0.000197372	-	2.345178633
68	C3 Val(2p)	0.786796291	-	-0.121134364
69	C3 Ryd(4p)	0.001768110	-	0.733122063
70	C3 Ryd(3p)	0.000598749	-	0.535748549
71	C3 Ryd(5p)	0.000080518	-	2.196355300
72	C3 Ryd(4d)	0.001833464	-	3.347895821
73	C3 Ryd(3d)	0.000058084	-	2.875817647
74	C3 Ryd(4d)	0.000247008	-	2.617989373
75	C3 Ryd(3d)	0.000015351	-	2.113267168
76	C3 Ryd(4d)	0.001998155	-	2.810914655
77	C3 Ryd(3d)	0.000175218	-	2.222637860
78	C3 Ryd(4d)	0.001699211	-	3.486513955
79	C3 Ryd(3d)	0.000116958	-	3.101209354
80	C3 Ryd(4d)	0.000304671	-	2.845700780
81	C3 Ryd(3d)	0.000142904	-	2.689017717
82	O4 Cor(1S)	1.999762264	-	-18.835633551
83	O4 Val(2S)	1.705019515	-	-0.870998777
84	O4 Ryd(3S)	0.004149653	-	0.840480905
85	O4 Ryd(4S)	0.000165350	-	1.491198517
86	O4 Ryd(5S)	0.000000350	-	49.707481229
87	O4 Val(2p)	1.799490186	-	-0.251334450
88	O4 Ryd(3p)	0.002250837	-	0.794204656
89	O4 Ryd(5p)	0.000021181	-	5.148023147
90	O4 Ryd(4p)	0.000064299	-	0.819880127
91	O4 Val(2p)	1.603224865	-	-0.276001369
92	O4 Ryd(4p)	0.001107099	-	0.939880038
93	O4 Ryd(5p)	0.000108547	-	5.523757540
94	O4 Ryd(3p)	0.000058612	-	0.876231075
95	O4 Val(2p)	1.496814331	-	-0.237312995
96	O4 Ryd(3p)	0.000959154	-	0.642995755
97	O4 Ryd(5p)	0.000019583	-	4.975311267
98	O4 Ryd(4p)	0.000021752	-	0.796973261
99	O4 Ryd(3d)	0.005734670	-	1.894428534
100	O4 Ryd(4d)	0.000061972	-	6.991332694
101	O4 Ryd(3d)	0.001079325	-	1.534032184
102	O4 Ryd(4d)	0.000029542	-	6.775388151
103	O4 Ryd(3d)	0.004613283	-	1.566609184
104	O4 Ryd(4d)	0.000042759	-	6.860372005
105	O4 Ryd(3d)	0.005888124	-	1.932835764
106	O4 Ryd(4d)	0.000070815	-	7.001105382
107	O4 Ryd(3d)	0.002188352	-	1.736593540
108	O4 Ryd(4d)	0.000008235	-	6.883405172
109	H5 Val(1S)	0.888650990	-	-0.027705382
110	H5 Ryd(2S)	0.001723800	-	0.790138608
111	H5 Ryd(3S)	0.000069317	-	2.057239272
112	H5 Ryd(2p)	0.000759959	-	2.793001398
113	H5 Ryd(2p)	0.000140052	-	2.154608573
114	H5 Ryd(2p)	0.000091580	-	1.698740392
115	C6 Cor(1S)	1.999353031	-	-10.083484042
116	C6 Val(2S)	1.062604500	-	-0.266758165
117	C6 Ryd(4S)	0.000747453	-	0.846837466
118	C6 Ryd(3S)	0.000137511	-	0.703470561
119	C6 Ryd(5S)	0.000002402	-	23.115920172
120	C6 Val(2p)	1.134527222	-	-0.120977847
121	C6 Ryd(4p)	0.002533511	-	0.679464749
122	C6 Ryd(3p)	0.000198366	-	0.267300577
123	C6 Ryd(5p)	0.000035665	-	3.069576576
124	C6 Val(2p)	0.938478977	-	-0.100623237
125	C6 Ryd(4p)	0.002216792	-	0.597210808
126	C6 Ryd(3p)	0.000205918	-	0.236316191
127	C6 Ryd(5p)	0.000063463	-	3.057915730
128	C6 Val(2p)	1.197328608	-	-0.125253113
129	C6 Ryd(4p)	0.000286490	-	0.587018263
130	C6 Ryd(3p)	0.000104131	-	0.233974159
131	C6 Ryd(5p)	0.000015370	-	2.967540833
132	C6 Ryd(3d)	0.001183070	-	1.904496144
133	C6 Ryd(4d)	0.000083471	-	2.922154134
134	C6 Ryd(3d)	0.000510268	-	1.652143272
135	C6 Ryd(4d)	0.000071540	-	2.572125347
136	C6 Ryd(3d)	0.001618037	-	1.899155669
137	C6 Ryd(4d)	0.000016898	-	2.773922313
138	C6 Ryd(3d)	0.001096546	-	1.960870364
139	C6 Ryd(4d)	0.000158153	-	2.915030181
140	C6 Ryd(3d)	0.001529867	-	1.931256342
141	C6 Ryd(4d)	0.000043211	-	2.930313246
142	H7 Val(1S)	0.810578535	-	0.001569847
143	H7 Ryd(2S)	0.001034156	-	0.544648373
144	H7 Ryd(3S)	0.000083431	-	2.211526545
145	H7 Ryd(2p)	0.000112319	-	2.013998542
146	H7 Ryd(2p)	0.000176293	-	2.315381655
147	H7 Ryd(2p)	0.000241228	-	2.486258203
148	H8 Val(1S)	0.810578535	-	0.001569847
149	H8 Ryd(2S)	0.001034156	-	0.544648373
150	H8 Ryd(3S)	0.000083431	-	2.211526545
151	H8 Ryd(2p)	0.000112319	-	2.013998542
152	H8 Ryd(2p)	0.000176293	-	2.315381655
153	H8 Ryd(2p)	0.000241228	-	2.486258203
154	H9 Val(1S)	0.797288568	-	0.002380823
155	H9 Ryd(2S)	0.001206436	-	0.672650258
156	H9 Ryd(3S)	0.000072572	-	2.047994811
157	H9 Ryd(2p)	0.000315672	-	2.847928490
158	H9 Ryd(2p)	0.000107923	-	2.111799048
159	H9 Ryd(2p)	0.000121998	-	1.884497898
160	H10 Val(1S)	0.811162691	-	0.007688414
161	H10 Ryd(2S)	0.000820824	-	0.545333112
162	H10 Ryd(3S)	0.000085319	-	2.212560233
163	H10 Ryd(2p)	0.000129578	-	2.228830720
164	H10 Ryd(2p)	0.000130890	-	2.130325345
165	H10 Ryd(2p)	0.000239683	-	2.491724681
166	H11 Val(1S)	0.764525256	-	0.041710519
167	H11 Ryd(2S)	0.001348730	-	0.979750013
168	H11 Ryd(3S)	0.000082202	-	1.756687525
169	H11 Ryd(2p)	0.000167745	-	2.270932601
170	H11 Ryd(2p)	0.000256827	-	2.741363323
171	H11 Ryd(2p)	0.000110766	-	1.911137921
172	H12 Val(1S)	0.811162691	-	0.007688414
173	H12 Ryd(2S)	0.000820824	-	0.545333112
174	H12 Ryd(3S)	0.000085319	-	2.212560233
175	H12 Ryd(2p)	0.000129578	-	2.228830720
176	H12 Ryd(2p)	0.000130890	-	2.130325345
177	H12 Ryd(2p)	0.000239683	-	2.491724681

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(N2) 1s(23.90%)p3.18(75.90%)d0.01(0.20%)	0.742285772	-	-0.067299077
2	BD(1)N2(C1) 2s(31.81%)p2.14(68.12%)d0.00(0.07%)	1.268371985	-	-0.348247272
3	BD(1)C1(H10) 1s(25.12%)p2.98(74.78%)d0.00(0.10%)	1.190891480	-	-0.159204930
4	BD(1)H10(C1) 10s(99.97%)p0.00(0.03%)	0.811415348	-	0.009829669
5	BD(1)C1(H11) 1s(25.92%)p2.85(73.98%)d0.00(0.10%)	1.232735388	-	-0.160387987
6	BD(1)H11(C1) 11s(99.97%)p0.00(0.03%)	0.764765318	-	0.044028774
7	BD(1)C1(H12) 1s(25.12%)p2.98(74.78%)d0.00(0.10%)	1.190891480	-	-0.159204930
8	BD(1)H12(C1) 12s(99.97%)p0.00(0.03%)	0.811415348	-	0.009829669
9	BD(1)N2(C3) 2s(35.74%)p1.79(64.14%)d0.00(0.12%)	1.301300834	-	-0.352790352
10	BD(1)C3(N2) 3s(33.22%)p2.01(66.67%)d0.00(0.11%)	0.766645914	-	-0.011317927
11	BD(1)N2(C6) 2s(32.32%)p2.09(67.60%)d0.00(0.08%)	1.258552122	-	-0.350273405
12	BD(1)C6(N2) 6s(24.66%)p3.05(75.14%)d0.01(0.20%)	0.748630909	-	-0.078319920
13	BD(1)C3(O4) 3s(0.00%)p1.00(99.84%)d0.00(0.16%)	0.788052797	-	-0.121617530
14	BD(1)O4(C3) 4s(0.00%)p1.00(99.65%)d0.00(0.35%)	1.502296169	-	-0.239970826
15	BD(2)C3(O4) 3s(34.68%)p1.88(65.21%)d0.00(0.11%)	0.713094741	-	0.019856671
16	BD(2)O4(C3) 4s(40.15%)p1.48(59.32%)d0.01(0.53%)	1.288011701	-	-0.461585959
17	BD(1)C3(H5) 3s(32.55%)p2.07(67.40%)d0.00(0.06%)	1.158799653	-	-0.165127026
18	BD(1)H5(C3) 5s(99.93%)p0.00(0.07%)	0.889258994	-	-0.022083164
19	BD(1)C6(H7) 6s(25.19%)p2.97(74.71%)d0.00(0.10%)	1.196758091	-	-0.170451071
20	BD(1)H7(C6) 7s(99.97%)p0.00(0.03%)	0.810835760	-	0.004131865
21	BD(1)C6(H8) 6s(25.19%)p2.97(74.71%)d0.00(0.10%)	1.196758091	-	-0.170451071
22	BD(1)H8(C6) 8s(99.97%)p0.00(0.03%)	0.810835760	-	0.004131865
23	BD(1)C6(H9) 6s(25.03%)p2.99(74.87%)d0.00(0.10%)	1.198587608	-	-0.170302987
24	BD(1)H9(C6) 9s(99.97%)p0.00(0.03%)	0.797561000	-	0.004611560
25	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999339801	-	-10.070045251
26	CR(1)N2 s(100.00%)	1.999353222	-	-14.193910522
27	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999411412	-	-10.143747597
28	CR(1)O4 s(100.00%)p0.00(0.00%)	1.999760934	-	-18.836752326
29	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999350314	-	-10.083550455
30	LP(1)N2 s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.664123309	-	-0.258868319
31	LP(1)O4 s(59.94%)p0.67(39.98%)d0.00(0.08%)	1.984805704	-	-0.684389960
32	LP(2)O4 s(0.02%)p99.99(99.70%)d15.27(0.28%)	1.852046763	-	-0.249235713
33	RY*(1)C1 s(0.05%)p99.99(94.94%)d96.23(5.01%)	0.002551775	-	0.919772656
34	RY*(2)C1 s(0.00%)p1.00(63.81%)d0.57(36.19%)	0.001494819	-	1.152710091
35	RY*(3)C1 s(17.64%)p4.57(80.68%)d0.10(1.68%)	0.001207406	-	0.878187191
36	RY*(4)C1 s(28.38%)p0.88(25.08%)d1.64(46.54%)	0.000350812	-	1.011535670
37	RY*(5)C1 s(0.00%)p1.00(40.10%)d1.49(59.90%)	0.000245796	-	0.731077419
38	RY*(6)C1 s(23.40%)p1.15(26.86%)d2.13(49.73%)	0.000248923	-	0.879541217
39	RY*(7)C1 s(0.00%)p1.00(55.44%)d0.80(44.56%)	0.000086450	-	0.664862274
40	RY*(8)C1 s(3.11%)p14.34(44.60%)d16.81(52.29%)	0.000076341	-	2.902943054
41	RY*(9)C1 s(20.26%)p3.61(73.16%)d0.32(6.58%)	0.000049725	-	0.930661981
42	RY*(10)C1 s(64.58%)p0.38(24.55%)d0.17(10.88%)	0.000012173	-	1.161044768
43	RY*(11)C1 s(0.34%)p99.99(97.67%)d5.77(1.99%)	0.000001031	-	3.055582449
44	RY*(12)C1 s(0.00%)p1.00(99.51%)d0.00(0.49%)	0.000000000	-	3.039573482
45	RY*(13)C1 s(0.26%)p19.15(4.94%)d99.99(94.80%)	0.000005599	-	3.372766846
46	RY*(14)C1 s(33.24%)p1.95(64.66%)d0.06(2.10%)	0.000004155	-	0.521213618
47	RY*(15)C1 s(0.00%)p1.00(37.17%)d1.69(62.83%)	0.000000000	-	1.574597429
48	RY*(16)C1 s(0.00%)p1.00(2.83%)d34.32(97.17%)	0.000000000	-	2.160158000
49	RY*(17)C1 s(96.45%)p0.03(3.34%)d0.00(0.21%)	0.000000069	-	22.181326134
50	RY*(18)C1 s(0.00%)p1.00(1.27%)d77.62(98.73%)	0.000000000	-	3.443656153
51	RY*(19)C1 s(6.24%)p7.98(49.73%)d7.06(44.04%)	0.000007160	-	1.528234706
52	RY*(20)C1 s(1.17%)p3.76(4.41%)d80.55(94.42%)	0.000000244	-	3.194983160
53	RY*(21)C1 s(3.77%)p1.41(5.34%)d24.08(90.89%)	0.000002449	-	1.883168883
54	RY*(22)C1 s(1.06%)p0.45(0.47%)d93.02(98.47%)	0.000002252	-	2.988864287
55	RY*(1)N2 s(0.00%)p1.00(96.39%)d0.04(3.61%)	0.004556525	-	0.667885151
56	RY*(2)N2 s(3.93%)p21.40(84.03%)d3.07(12.05%)	0.002289595	-	1.620694550
57	RY*(3)N2 s(55.17%)p0.36(19.91%)d0.45(24.92%)	0.001279352	-	1.583859428
58	RY*(4)N2 s(14.08%)p4.86(68.46%)d1.24(17.46%)	0.000988743	-	1.843626331
59	RY*(5)N2 s(38.45%)p1.09(42.05%)d0.51(19.50%)	0.000316619	-	1.657007022
60	RY*(6)N2 s(4.17%)p2.67(11.12%)d20.33(84.71%)	0.000216069	-	2.038618266
61	RY*(7)N2 s(0.00%)p1.00(1.93%)d50.87(98.07%)	0.000189634	-	3.953020013
62	RY*(8)N2 s(0.00%)p1.00(0.57%)d99.99(99.43%)	0.000144505	-	4.537014164
63	RY*(9)N2 s(9.52%)p6.72(64.03%)d2.78(26.45%)	0.000145400	-	2.230175906
64	RY*(10)N2 s(16.16%)p1.99(32.12%)d3.20(51.72%)	0.000153526	-	2.359188654
65	RY*(11)N2 s(3.66%)p8.88(32.48%)d17.45(63.86%)	0.000051772	-	3.015698816
66	RY*(12)N2 s(3.39%)p18.88(64.04%)d9.60(32.56%)	0.000010828	-	3.946840537
67	RY*(13)N2 s(9.66%)p1.20(11.55%)d8.16(78.79%)	0.000004951	-	3.047224147
68	RY*(14)N2 s(31.10%)p2.00(62.30%)d0.21(6.59%)	0.000011514	-	1.066289291
69	RY*(15)N2 s(4.31%)p3.96(17.06%)d18.25(78.63%)	0.000013744	-	3.530719953
70	RY*(16)N2 s(0.00%)p1.00(98.41%)d0.02(1.59%)	0.000000000	-	0.562460683
71	RY*(17)N2 s(0.00%)p1.00(0.37%)d99.99(99.63%)	-0.000000000	-	2.500169114
72	RY*(18)N2 s(6.68%)p13.29(88.76%)d0.68(4.56%)	0.000001762	-	3.133855188
73	RY*(19)N2 s(0.00%)p1.00(99.77%)d0.00(0.23%)	-0.000000000	-	3.807463535
74	RY*(20)N2 s(99.29%)p0.00(0.20%)d0.01(0.51%)	0.000000004	-	34.425784413
75	RY*(21)N2 s(0.00%)p1.00(2.61%)d37.36(97.39%)	0.000000000	-	1.350234778
76	RY*(22)N2 s(0.57%)p3.55(2.01%)d99.99(97.43%)	0.000000010	-	4.926069156
77	RY*(1)C3 s(13.65%)p6.25(85.23%)d0.08(1.13%)	0.012218328	-	1.214577711
78	RY*(2)C3 s(36.17%)p0.64(23.02%)d1.13(40.80%)	0.005049339	-	1.876962512
79	RY*(3)C3 s(0.00%)p1.00(10.94%)d8.14(89.06%)	0.003229876	-	2.088008115
80	RY*(4)C3 s(17.86%)p3.94(70.41%)d0.66(11.73%)	0.003034710	-	1.092304813
81	RY*(5)C3 s(0.00%)p1.00(94.97%)d0.05(5.03%)	0.000382132	-	0.639690069
82	RY*(6)C3 s(20.72%)p1.86(38.44%)d1.97(40.85%)	0.000356490	-	2.175884213
83	RY*(7)C3 s(28.60%)p2.27(64.97%)d0.22(6.43%)	0.000171259	-	2.283312397
84	RY*(8)C3 s(23.13%)p2.17(50.29%)d1.15(26.59%)	0.000104113	-	1.855636624
85	RY*(9)C3 s(12.69%)p2.90(36.74%)d3.99(50.57%)	0.000079467	-	4.198456362
86	RY*(10)C3 s(10.77%)p3.70(39.81%)d4.59(49.42%)	0.000032948	-	4.098251807
87	RY*(11)C3 s(0.00%)p1.00(92.83%)d0.08(7.17%)	0.000000080	-	0.691316620
88	RY*(12)C3 s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.000000037	-	2.442341214
89	RY*(13)C3 s(71.83%)p0.31(22.53%)d0.08(5.64%)	0.000004246	-	15.825613256
90	RY*(14)C3 s(0.88%)p14.87(13.06%)d97.97(86.06%)	0.000002273	-	3.003455778
91	RY*(15)C3 s(0.00%)p1.00(0.90%)d99.99(99.10%)	0.000003964	-	2.609614488
92	RY*(16)C3 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000008650	-	2.123786961
93	RY*(17)C3 s(3.82%)p14.17(54.16%)d10.99(42.02%)	0.000001643	-	2.120959848
94	RY*(18)C3 s(0.00%)p1.00(0.60%)d99.99(99.40%)	0.000001864	-	2.635760665
95	RY*(19)C3 s(3.98%)p21.60(86.02%)d2.51(10.00%)	0.000005301	-	2.031753597
96	RY*(20)C3 s(11.87%)p1.18(14.04%)d6.24(74.10%)	0.000000344	-	3.051959755
97	RY*(21)C3 s(24.78%)p0.06(1.38%)d2.98(73.84%)	0.000001323	-	2.769806457
98	RY*(22)C3 s(18.81%)p0.03(0.64%)d4.28(80.55%)	0.000004557	-	2.868051054
99	RY*(1)O4 s(1.63%)p56.16(91.54%)d4.19(6.83%)	0.002680822	-	1.221634319
100	RY*(2)O4 s(96.22%)p0.03(3.34%)d0.00(0.44%)	0.001676297	-	0.779453119
101	RY*(3)O4 s(0.00%)p1.00(82.19%)d0.22(17.81%)	0.001275794	-	1.205265250
102	RY*(4)O4 s(13.27%)p4.75(63.08%)d1.78(23.65%)	0.000172336	-	1.835825765
103	RY*(5)O4 s(7.09%)p3.12(22.09%)d9.99(70.83%)	0.000107265	-	2.253094547
104	RY*(6)O4 s(7.52%)p5.03(37.80%)d7.27(54.68%)	0.000041097	-	1.685890507
105	RY*(7)O4 s(5.75%)p15.78(90.71%)d0.62(3.54%)	0.000041571	-	1.344931295
106	RY*(8)O4 s(13.20%)p0.58(7.65%)d6.00(79.15%)	0.000019323	-	1.878761713
107	RY*(9)O4 s(0.49%)p99.99(94.00%)d11.16(5.50%)	0.000000098	-	4.887571631
108	RY*(10)O4 s(6.60%)p11.63(76.77%)d2.52(16.63%)	0.000000120	-	2.260245821
109	RY*(11)O4 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000052	-	4.997932963
110	RY*(12)O4 s(0.00%)p1.00(100.00%)	0.000000262	-	0.676547274
111	RY*(13)O4 s(99.85%)p0.00(0.04%)d0.00(0.11%)	0.000000025	-	49.651296188
112	RY*(14)O4 s(0.30%)p11.97(3.58%)d99.99(96.12%)	0.000000077	-	6.607498411
113	RY*(15)O4 s(0.00%)p1.00(10.88%)d8.19(89.12%)	0.000003613	-	1.421735050
114	RY*(16)O4 s(0.00%)p1.00(2.18%)d44.87(97.82%)	0.000000301	-	6.658524426
115	RY*(17)O4 s(0.00%)p1.00(2.10%)d46.62(97.90%)	0.000003301	-	1.532363347
116	RY*(18)O4 s(0.00%)p1.00(3.00%)d32.36(97.00%)	0.000000236	-	6.661971327
117	RY*(19)O4 s(14.30%)p3.03(43.30%)d2.96(42.39%)	0.000007681	-	1.497756564
118	RY*(20)O4 s(1.51%)p2.27(3.43%)d62.95(95.06%)	0.000000292	-	6.465216708
119	RY*(21)O4 s(31.94%)p1.98(63.21%)d0.15(4.84%)	0.000002636	-	3.444249840
120	RY*(22)O4 s(0.22%)p2.01(0.45%)d99.99(99.33%)	0.000000185	-	6.765407703
121	RY*(1)H5 s(93.68%)p0.07(6.32%)	0.001906139	-	0.881460266
122	RY*(2)H5 s(64.41%)p0.55(35.59%)	0.000100149	-	2.154755883
123	RY*(3)H5 s(0.00%)p1.00(100.00%)	0.000091580	-	1.698740392
124	RY*(4)H5 s(2.61%)p37.28(97.39%)	0.000061337	-	2.227380913
125	RY*(5)H5 s(39.37%)p1.54(60.63%)	0.000017500	-	2.525768571
126	RY*(1)C6 s(0.41%)p99.99(94.10%)d13.54(5.49%)	0.002470650	-	0.931110890
127	RY*(2)C6 s(0.00%)p1.00(17.67%)d4.66(82.33%)	0.000795015	-	1.819794500
128	RY*(3)C6 s(5.10%)p16.09(82.05%)d2.52(12.85%)	0.000691416	-	0.784872323
129	RY*(4)C6 s(29.26%)p0.98(28.68%)d1.44(42.06%)	0.000346325	-	1.230067816
130	RY*(5)C6 s(33.53%)p0.73(24.38%)d1.26(42.09%)	0.000243768	-	0.918521605
131	RY*(6)C6 s(0.00%)p1.00(18.91%)d4.29(81.09%)	0.000184649	-	0.867021826
132	RY*(7)C6 s(4.17%)p17.33(72.25%)d5.66(23.58%)	0.000114833	-	0.619302389
133	RY*(8)C6 s(0.00%)p1.00(63.85%)d0.57(36.15%)	0.000085184	-	0.972864731
134	RY*(9)C6 s(6.44%)p8.48(54.63%)d6.04(38.93%)	0.000060898	-	2.998788809
135	RY*(10)C6 s(3.47%)p7.04(24.39%)d20.82(72.15%)	0.000057027	-	1.401278187
136	RY*(11)C6 s(0.00%)p1.00(99.80%)d0.00(0.20%)	-0.000000000	-	0.338753631
137	RY*(12)C6 s(0.00%)p1.00(99.80%)d0.00(0.20%)	-0.000000000	-	2.960555198
138	RY*(13)C6 s(96.85%)p0.01(1.16%)d0.02(1.99%)	0.000000344	-	22.075048362
139	RY*(14)C6 s(1.60%)p6.18(9.86%)d55.49(88.55%)	0.000000501	-	3.417167780
140	RY*(15)C6 s(36.01%)p0.94(33.89%)d0.84(30.09%)	0.000001451	-	0.959965894
141	RY*(16)C6 s(0.00%)p1.00(0.04%)d99.99(99.96%)	-0.000000000	-	3.296830069
142	RY*(17)C6 s(71.57%)p0.35(24.87%)d0.05(3.56%)	0.000005480	-	0.774810465
143	RY*(18)C6 s(0.00%)p1.00(0.06%)d99.99(99.94%)	-0.000000000	-	2.427792702
144	RY*(19)C6 s(7.85%)p7.03(55.20%)d4.71(36.95%)	0.000003002	-	2.312809205
145	RY*(20)C6 s(1.71%)p5.95(10.17%)d51.55(88.12%)	0.000002633	-	2.734552826
146	RY*(21)C6 s(1.67%)p49.47(82.49%)d9.50(15.85%)	0.000002162	-	2.488110021
147	RY*(22)C6 s(0.30%)p7.68(2.33%)d99.99(97.37%)	0.000000118	-	3.469972970
148	RY*(1)H7 s(98.36%)p0.02(1.64%)	0.001058077	-	0.555715396
149	RY*(2)H7 s(57.48%)p0.74(42.52%)	0.000111017	-	2.151037815
150	RY*(3)H7 s(3.45%)p27.99(96.55%)	0.000109658	-	2.003692081
151	RY*(4)H7 s(8.59%)p10.65(91.41%)	0.000072684	-	2.604074226
152	RY*(5)H7 s(32.16%)p2.11(67.84%)	0.000038765	-	2.254731781
153	RY*(1)H8 s(98.36%)p0.02(1.64%)	0.001058077	-	0.555715396
154	RY*(2)H8 s(57.48%)p0.74(42.52%)	0.000111017	-	2.151037815
155	RY*(3)H8 s(3.45%)p27.99(96.55%)	0.000109658	-	2.003692081
156	RY*(4)H8 s(8.59%)p10.65(91.41%)	0.000072684	-	2.604074226
157	RY*(5)H8 s(32.16%)p2.11(67.84%)	0.000038765	-	2.254731781
158	RY*(1)H9 s(95.89%)p0.04(4.11%)	0.001258728	-	0.732545957
159	RY*(2)H9 s(0.00%)p1.00(100.00%)	0.000121998	-	1.884497898
160	RY*(3)H9 s(63.70%)p0.57(36.30%)	0.000095855	-	2.176298370
161	RY*(4)H9 s(40.22%)p1.49(59.78%)	0.000033989	-	1.903764428
162	RY*(5)H9 s(0.23%)p99.99(99.77%)	0.000041599	-	2.865533116
163	RY*(1)H10 s(97.70%)p0.02(2.30%)	0.000842200	-	0.575161677
164	RY*(2)H10 s(67.06%)p0.49(32.94%)	0.000109918	-	2.166790198
165	RY*(3)H10 s(0.84%)p99.99(99.16%)	0.000101144	-	1.955462493
166	RY*(4)H10 s(5.61%)p16.83(94.39%)	0.000069935	-	2.497588016
167	RY*(5)H10 s(28.82%)p2.47(71.18%)	0.000030439	-	2.411630453
168	RY*(1)H11 s(94.73%)p0.06(5.27%)	0.001424167	-	1.030476589
169	RY*(2)H11 s(59.85%)p0.67(40.15%)	0.000130308	-	2.114692796
170	RY*(3)H11 s(0.00%)p1.00(100.00%)	0.000110766	-	1.911137921
171	RY*(4)H11 s(0.57%)p99.99(99.43%)	0.000044529	-	2.857394692
172	RY*(5)H11 s(44.88%)p1.23(55.12%)	0.000016438	-	1.743851130
173	RY*(1)H12 s(97.70%)p0.02(2.30%)	0.000842200	-	0.575161677
174	RY*(2)H12 s(67.06%)p0.49(32.94%)	0.000109918	-	2.166790198
175	RY*(3)H12 s(0.84%)p99.99(99.16%)	0.000101144	-	1.955462493
176	RY*(4)H12 s(5.61%)p16.83(94.39%)	0.000069935	-	2.497588016
177	RY*(5)H12 s(28.82%)p2.47(71.18%)	0.000030439	-	2.411630453

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-N2	677, 678	1.988454441	-	-0.747300790
2	BD(1)C1-H10	679, 680	1.989003814	-	-0.525676096
3	BD(1)C1-H11	681, 682	1.989326792	-	-0.521691310
4	BD(1)C1-H12	683, 684	1.989003814	-	-0.525676096
5	BD(1)N2-C3	685, 686	1.989727646	-	-0.832228870
6	BD(1)N2-C6	687, 688	1.990037974	-	-0.759287010
7	BD(1)C3-O4	689, 690	1.997731227	-	-0.366870656
8	BD(2)C3-O4	691, 692	1.995203268	-	-1.053883588
9	BD(1)C3-H5	693, 694	1.980434641	-	-0.543202791
10	BD(1)C6-H7	695, 696	1.990223628	-	-0.534870918
11	BD(1)C6-H8	697, 698	1.990223627	-	-0.534870918
12	BD(1)C6-H9	699, 700	1.989082031	-	-0.540470007
13	CR(1)C1	701	1.999339801	-	-10.070045251
14	CR(1)N2	702	1.999353222	-	-14.193910522
15	CR(1)C3	703	1.999411412	-	-10.143747597
16	CR(1)O4	704	1.999760934	-	-18.836752326
17	CR(1)C6	705	1.999350314	-	-10.083550455
18	LP(1)N2	706	1.664123309	-	-0.258868319
19	LP(1)O4	707	1.984805704	-	-0.684389960
20	LP(2)O4	708	1.852046763	-	-0.249235713
21	RY*(1)C1	709	0.002551775	-	0.919772656
22	RY*(2)C1	710	0.001494819	-	1.152710091
23	RY*(3)C1	711	0.001207406	-	0.878187191
24	RY*(4)C1	712	0.000350812	-	1.011535670
25	RY*(5)C1	713	0.000245796	-	0.731077419
26	RY*(6)C1	714	0.000248923	-	0.879541217
27	RY*(7)C1	715	0.000086450	-	0.664862274
28	RY*(8)C1	716	0.000076341	-	2.902943054
29	RY*(9)C1	717	0.000049725	-	0.930661981
30	RY*(10)C1	718	0.000012173	-	1.161044768
31	RY*(11)C1	719	0.000001031	-	3.055582449
32	RY*(12)C1	720	0.000000000	-	3.039573482
33	RY*(13)C1	721	0.000005599	-	3.372766846
34	RY*(14)C1	722	0.000004155	-	0.521213618
35	RY*(15)C1	723	0.000000000	-	1.574597429
36	RY*(16)C1	724	0.000000000	-	2.160158000
37	RY*(17)C1	725	0.000000069	-	22.181326134
38	RY*(18)C1	726	0.000000000	-	3.443656153
39	RY*(19)C1	727	0.000007160	-	1.528234706
40	RY*(20)C1	728	0.000000244	-	3.194983160
41	RY*(21)C1	729	0.000002449	-	1.883168883
42	RY*(22)C1	730	0.000002252	-	2.988864287
43	RY*(1)N2	731	0.004556525	-	0.667885151
44	RY*(2)N2	732	0.002289595	-	1.620694550
45	RY*(3)N2	733	0.001279352	-	1.583859428
46	RY*(4)N2	734	0.000988743	-	1.843626331
47	RY*(5)N2	735	0.000316619	-	1.657007022
48	RY*(6)N2	736	0.000216069	-	2.038618266
49	RY*(7)N2	737	0.000189634	-	3.953020013
50	RY*(8)N2	738	0.000144505	-	4.537014164
51	RY*(9)N2	739	0.000145400	-	2.230175906
52	RY*(10)N2	740	0.000153526	-	2.359188654
53	RY*(11)N2	741	0.000051772	-	3.015698816
54	RY*(12)N2	742	0.000010828	-	3.946840537
55	RY*(13)N2	743	0.000004951	-	3.047224147
56	RY*(14)N2	744	0.000011514	-	1.066289291
57	RY*(15)N2	745	0.000013744	-	3.530719953
58	RY*(16)N2	746	0.000000000	-	0.562460683
59	RY*(17)N2	747	-0.000000000	-	2.500169114
60	RY*(18)N2	748	0.000001762	-	3.133855188
61	RY*(19)N2	749	-0.000000000	-	3.807463535
62	RY*(20)N2	750	0.000000004	-	34.425784413
63	RY*(21)N2	751	0.000000000	-	1.350234778
64	RY*(22)N2	752	0.000000010	-	4.926069156
65	RY*(1)C3	753	0.012218328	-	1.214577711
66	RY*(2)C3	754	0.005049339	-	1.876962512
67	RY*(3)C3	755	0.003229876	-	2.088008115
68	RY*(4)C3	756	0.003034710	-	1.092304813
69	RY*(5)C3	757	0.000382132	-	0.639690069
70	RY*(6)C3	758	0.000356490	-	2.175884213
71	RY*(7)C3	759	0.000171259	-	2.283312397
72	RY*(8)C3	760	0.000104113	-	1.855636624
73	RY*(9)C3	761	0.000079467	-	4.198456362
74	RY*(10)C3	762	0.000032948	-	4.098251807
75	RY*(11)C3	763	0.000000080	-	0.691316620
76	RY*(12)C3	764	0.000000037	-	2.442341214
77	RY*(13)C3	765	0.000004246	-	15.825613256
78	RY*(14)C3	766	0.000002273	-	3.003455778
79	RY*(15)C3	767	0.000003964	-	2.609614488
80	RY*(16)C3	768	0.000008650	-	2.123786961
81	RY*(17)C3	769	0.000001643	-	2.120959848
82	RY*(18)C3	770	0.000001864	-	2.635760665
83	RY*(19)C3	771	0.000005301	-	2.031753597
84	RY*(20)C3	772	0.000000344	-	3.051959755
85	RY*(21)C3	773	0.000001323	-	2.769806457
86	RY*(22)C3	774	0.000004557	-	2.868051054
87	RY*(1)O4	775	0.002680822	-	1.221634319
88	RY*(2)O4	776	0.001676297	-	0.779453119
89	RY*(3)O4	777	0.001275794	-	1.205265250
90	RY*(4)O4	778	0.000172336	-	1.835825765
91	RY*(5)O4	779	0.000107265	-	2.253094547
92	RY*(6)O4	780	0.000041097	-	1.685890507
93	RY*(7)O4	781	0.000041571	-	1.344931295
94	RY*(8)O4	782	0.000019323	-	1.878761713
95	RY*(9)O4	783	0.000000098	-	4.887571631
96	RY*(10)O4	784	0.000000120	-	2.260245821
97	RY*(11)O4	785	0.000000052	-	4.997932963
98	RY*(12)O4	786	0.000000262	-	0.676547274
99	RY*(13)O4	787	0.000000025	-	49.651296188
100	RY*(14)O4	788	0.000000077	-	6.607498411
101	RY*(15)O4	789	0.000003613	-	1.421735050
102	RY*(16)O4	790	0.000000301	-	6.658524426
103	RY*(17)O4	791	0.000003301	-	1.532363347
104	RY*(18)O4	792	0.000000236	-	6.661971327
105	RY*(19)O4	793	0.000007681	-	1.497756564
106	RY*(20)O4	794	0.000000292	-	6.465216708
107	RY*(21)O4	795	0.000002636	-	3.444249840
108	RY*(22)O4	796	0.000000185	-	6.765407703
109	RY*(1)H5	797	0.001906139	-	0.881460266
110	RY*(2)H5	798	0.000100149	-	2.154755883
111	RY*(3)H5	799	0.000091580	-	1.698740392
112	RY*(4)H5	800	0.000061337	-	2.227380913
113	RY*(5)H5	801	0.000017500	-	2.525768571
114	RY*(1)C6	802	0.002470650	-	0.931110890
115	RY*(2)C6	803	0.000795015	-	1.819794500
116	RY*(3)C6	804	0.000691416	-	0.784872323
117	RY*(4)C6	805	0.000346325	-	1.230067816
118	RY*(5)C6	806	0.000243768	-	0.918521605
119	RY*(6)C6	807	0.000184649	-	0.867021826
120	RY*(7)C6	808	0.000114833	-	0.619302389
121	RY*(8)C6	809	0.000085184	-	0.972864731
122	RY*(9)C6	810	0.000060898	-	2.998788809
123	RY*(10)C6	811	0.000057027	-	1.401278187
124	RY*(11)C6	812	-0.000000000	-	0.338753631
125	RY*(12)C6	813	-0.000000000	-	2.960555198
126	RY*(13)C6	814	0.000000344	-	22.075048362
127	RY*(14)C6	815	0.000000501	-	3.417167780
128	RY*(15)C6	816	0.000001451	-	0.959965894
129	RY*(16)C6	817	-0.000000000	-	3.296830069
130	RY*(17)C6	818	0.000005480	-	0.774810465
131	RY*(18)C6	819	-0.000000000	-	2.427792702
132	RY*(19)C6	820	0.000003002	-	2.312809205
133	RY*(20)C6	821	0.000002633	-	2.734552826
134	RY*(21)C6	822	0.000002162	-	2.488110021
135	RY*(22)C6	823	0.000000118	-	3.469972970
136	RY*(1)H7	824	0.001058077	-	0.555715396
137	RY*(2)H7	825	0.000111017	-	2.151037815
138	RY*(3)H7	826	0.000109658	-	2.003692081
139	RY*(4)H7	827	0.000072684	-	2.604074226
140	RY*(5)H7	828	0.000038765	-	2.254731781
141	RY*(1)H8	829	0.001058077	-	0.555715396
142	RY*(2)H8	830	0.000111017	-	2.151037815
143	RY*(3)H8	831	0.000109658	-	2.003692081
144	RY*(4)H8	832	0.000072684	-	2.604074226
145	RY*(5)H8	833	0.000038765	-	2.254731781
146	RY*(1)H9	834	0.001258728	-	0.732545957
147	RY*(2)H9	835	0.000121998	-	1.884497898
148	RY*(3)H9	836	0.000095855	-	2.176298370
149	RY*(4)H9	837	0.000033989	-	1.903764428
150	RY*(5)H9	838	0.000041599	-	2.865533116
151	RY*(1)H10	839	0.000842200	-	0.575161677
152	RY*(2)H10	840	0.000109918	-	2.166790198
153	RY*(3)H10	841	0.000101144	-	1.955462493
154	RY*(4)H10	842	0.000069935	-	2.497588016
155	RY*(5)H10	843	0.000030439	-	2.411630453
156	RY*(1)H11	844	0.001424167	-	1.030476589
157	RY*(2)H11	845	0.000130308	-	2.114692796
158	RY*(3)H11	846	0.000110766	-	1.911137921
159	RY*(4)H11	847	0.000044529	-	2.857394692
160	RY*(5)H11	848	0.000016438	-	1.743851130
161	RY*(1)H12	849	0.000842200	-	0.575161677
162	RY*(2)H12	850	0.000109918	-	2.166790198
163	RY*(3)H12	851	0.000101144	-	1.955462493
164	RY*(4)H12	852	0.000069935	-	2.497588016
165	RY*(5)H12	853	0.000030439	-	2.411630453
166	BD*(1)C1-N2		0.022203316	-	0.331754441
167	BD*(1)C1-H10		0.013303015	-	0.376300835
168	BD*(1)C1-H11		0.008173913	-	0.405332097
169	BD*(1)C1-H12		0.013303015	-	0.376300835
170	BD*(1)N2-C3		0.078219101	-	0.468120591
171	BD*(1)N2-C6		0.017145056	-	0.330693686
172	BD*(1)C3-O4		0.292617740	-	0.005282301
173	BD*(2)C3-O4		0.005903174	-	0.612154301
174	BD*(1)C3-H5		0.067624007	-	0.355992601
175	BD*(1)C6-H7		0.017370223	-	0.368551713
176	BD*(1)C6-H8		0.017370223	-	0.368551713
177	BD*(1)C6-H9		0.007066576	-	0.374778580

When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp