WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	H6N2
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-112.990496047 Hartree
Dipole Moment	3.5845 Debye
Server	class (397224)
CPU time	80.1 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	N	-0.606170
2	H	0.282358
3	H	0.257861
4	H	0.254349
5	N	-0.454318
6	H	0.180329
7	H	0.013130
8	H	0.072459

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-14.35454
2	-	2	-	-14.30073
3	-	2	-	-0.90947
4	-	2	-	-0.75016
5	-	2	-	-0.52028
6	-	2	-	-0.51968
7	-	2	-	-0.44776
8	-	2	-	-0.35077
9	-	2	-	-0.27307
10	-	2	-	-0.20928
11	-	0	-	-0.02359
12	-	0	-	0.0174
13	-	0	-	0.06363
14	-	0	-	0.07067
15	-	0	-	0.07295
16	-	0	-	0.10202
17	-	0	-	0.117
18	-	0	-	0.12666
19	-	0	-	0.14338
20	-	0	-	0.15127
21	-	0	-	0.18852
22	-	0	-	0.20732
23	-	0	-	0.24041
24	-	0	-	0.24978
25	-	0	-	0.34956
26	-	0	-	0.46291
27	-	0	-	0.47114
28	-	0	-	0.50409
29	-	0	-	0.55396
30	-	0	-	0.58381
31	-	0	-	0.6625
32	-	0	-	0.66496
33	-	0	-	0.73581
34	-	0	-	0.76286
35	-	0	-	0.78452
36	-	0	-	0.8023
37	-	0	-	0.89262
38	-	0	-	0.92989
39	-	0	-	0.9777
40	-	0	-	0.98647
41	-	0	-	1.06279
42	-	0	-	1.12354
43	-	0	-	1.19133
44	-	0	-	1.2321
45	-	0	-	1.33817
46	-	0	-	1.3767
47	-	0	-	1.38932
48	-	0	-	1.4634
49	-	0	-	1.48932
50	-	0	-	1.5282
51	-	0	-	1.6432
52	-	0	-	1.71681
53	-	0	-	1.74484
54	-	0	-	1.80947
55	-	0	-	1.90691
56	-	0	-	1.95611
57	-	0	-	2.01667
58	-	0	-	2.08514
59	-	0	-	2.16886
60	-	0	-	2.23432
61	-	0	-	2.29917
62	-	0	-	2.34246
63	-	0	-	2.45123
64	-	0	-	2.46354
65	-	0	-	2.47207
66	-	0	-	2.53147
67	-	0	-	2.59728
68	-	0	-	2.64261
69	-	0	-	2.74413
70	-	0	-	2.82639
71	-	0	-	2.86315
72	-	0	-	3.07155
73	-	0	-	3.8527
74	-	0	-	3.96803
75	-	0	-	4.06598
76	-	0	-	4.34609
77	-	0	-	4.5504
78	-	0	-	4.56075
79	-	0	-	4.74685
80	-	0	-	4.75129
81	-	0	-	4.84284
82	-	0	-	5.00308
83	-	0	-	5.05416
84	-	0	-	5.12383
85	-	0	-	5.15414
86	-	0	-	5.17504
87	-	0	-	5.22116
88	-	0	-	5.56935
89	-	0	-	35.47331
90	-	0	-	35.61566
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	-0.80962
2	H	0.38987
3	H	0.37695
4	H	0.37503
5	N	-0.85574
6	H	0.29737
7	H	0.08832
8	H	0.13781

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	N1 Cor(1S)	1.999538630	-	-14.185763004
2	N1 Val(2S)	1.439337112	-	-0.650794344
3	N1 Ryd(3S)	0.002251430	-	0.627013330
4	N1 Ryd(4S)	0.000194120	-	0.735949597
5	N1 Ryd(5S)	0.000000542	-	35.291442347
6	N1 Val(2p)	1.579829292	-	-0.258921846
7	N1 Ryd(4p)	0.005196427	-	0.533770995
8	N1 Ryd(3p)	0.000635025	-	0.448399918
9	N1 Ryd(5p)	0.000043234	-	3.920104399
10	N1 Val(2p)	1.399740676	-	-0.243256533
11	N1 Ryd(4p)	0.001527420	-	0.463205130
12	N1 Ryd(3p)	0.000010615	-	0.408808844
13	N1 Ryd(5p)	0.000013601	-	4.224830509
14	N1 Val(2p)	1.375673138	-	-0.236769227
15	N1 Ryd(4p)	0.001327567	-	0.516415698
16	N1 Ryd(3p)	0.000033409	-	0.401294853
17	N1 Ryd(5p)	0.000023663	-	4.236015983
18	N1 Ryd(3d)	0.001254517	-	1.892911732
19	N1 Ryd(4d)	0.000040890	-	4.341463830
20	N1 Ryd(3d)	0.001539499	-	2.012116469
21	N1 Ryd(4d)	0.000008486	-	4.396895803
22	N1 Ryd(3d)	0.000083550	-	2.031363942
23	N1 Ryd(4d)	0.000141296	-	4.418967293
24	N1 Ryd(3d)	0.000701149	-	2.014511487
25	N1 Ryd(4d)	0.000047698	-	4.613674897
26	N1 Ryd(3d)	0.000315086	-	2.077272552
27	N1 Ryd(4d)	0.000114374	-	4.631909227
28	H2 Val(1S)	0.608184873	-	0.072572839
29	H2 Ryd(2S)	0.000710243	-	0.872555332
30	H2 Ryd(3S)	0.000110060	-	1.868707543
31	H2 Ryd(2p)	0.000327907	-	1.759035056
32	H2 Ryd(2p)	0.000592095	-	2.683052927
33	H2 Ryd(2p)	0.000207450	-	1.792820621
34	H3 Val(1S)	0.621027843	-	0.060624784
35	H3 Ryd(2S)	0.000632918	-	0.677624073
36	H3 Ryd(3S)	0.000129019	-	2.056655765
37	H3 Ryd(2p)	0.000532098	-	1.884856940
38	H3 Ryd(2p)	0.000277511	-	1.975365262
39	H3 Ryd(2p)	0.000446381	-	2.342899830
40	H4 Val(1S)	0.622949068	-	0.059529011
41	H4 Ryd(2S)	0.000602198	-	0.684026272
42	H4 Ryd(3S)	0.000129888	-	2.045372848
43	H4 Ryd(2p)	0.000561245	-	1.884838177
44	H4 Ryd(2p)	0.000255235	-	1.877003420
45	H4 Ryd(2p)	0.000467426	-	2.431665347
46	N5 Cor(1S)	1.999848349	-	-14.143113354
47	N5 Val(2S)	1.823614906	-	-0.678383913
48	N5 Ryd(4S)	0.005910335	-	0.934057701
49	N5 Ryd(3S)	0.000773938	-	0.892478644
50	N5 Ryd(5S)	0.000000106	-	35.131497004
51	N5 Val(2p)	0.645444709	-	-0.123936457
52	N5 Ryd(3p)	0.001069958	-	0.714502649
53	N5 Ryd(4p)	0.000344092	-	0.820892696
54	N5 Ryd(5p)	0.000042486	-	3.704650130
55	N5 Val(2p)	1.450490258	-	-0.141459873
56	N5 Ryd(3p)	0.006491971	-	0.408981672
57	N5 Ryd(4p)	0.000147464	-	0.804270029
58	N5 Ryd(5p)	0.000081591	-	3.813526119
59	N5 Val(2p)	1.914103467	-	-0.191216126
60	N5 Ryd(3p)	0.002337093	-	0.468156228
61	N5 Ryd(4p)	0.000042859	-	0.759168203
62	N5 Ryd(5p)	0.000060993	-	3.661930217
63	N5 Ryd(3d)	0.000461647	-	1.531484532
64	N5 Ryd(4d)	0.000016108	-	4.782431236
65	N5 Ryd(3d)	0.000125660	-	1.540282989
66	N5 Ryd(4d)	0.000008733	-	4.853302408
67	N5 Ryd(3d)	0.001694707	-	1.451895563
68	N5 Ryd(4d)	0.000057781	-	4.601328824
69	N5 Ryd(3d)	0.001352524	-	1.982192482
70	N5 Ryd(4d)	0.000237158	-	5.186159425
71	N5 Ryd(3d)	0.000952329	-	1.672434596
72	N5 Ryd(4d)	0.000030652	-	4.901617609
73	H6 Val(1S)	0.698237042	-	0.088903740
74	H6 Ryd(3S)	0.001206066	-	2.093521585
75	H6 Ryd(2S)	0.000340808	-	0.685931385
76	H6 Ryd(2p)	0.000416084	-	1.828496349
77	H6 Ryd(2p)	0.000835919	-	2.680982926
78	H6 Ryd(2p)	0.001594538	-	1.685106299
79	H7 Val(1S)	0.906742920	-	-0.064017549
80	H7 Ryd(2S)	0.003178588	-	0.543912144
81	H7 Ryd(3S)	0.000038213	-	2.142796346
82	H7 Ryd(2p)	0.000438507	-	2.005168227
83	H7 Ryd(2p)	0.000222456	-	1.557300299
84	H7 Ryd(2p)	0.001055795	-	2.135878884
85	H8 Val(1S)	0.858374585	-	-0.034095026
86	H8 Ryd(2S)	0.001486221	-	0.437825756
87	H8 Ryd(3S)	0.000108228	-	2.292770084
88	H8 Ryd(2p)	0.000487088	-	2.071983461
89	H8 Ryd(2p)	0.000567723	-	1.634465043
90	H8 Ryd(2p)	0.001161442	-	2.255594614

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)N1(H2) 1s(29.47%)p2.39(70.45%)d0.00(0.08%)	1.388688171	-	-0.354478596
2	BD(1)H2(N1) 2s(99.92%)p0.00(0.08%)	0.608683653	-	0.076126433
3	BD(1)N1(H3) 1s(24.92%)p3.01(75.00%)d0.00(0.07%)	1.380397920	-	-0.338471161
4	BD(1)H3(N1) 3s(99.92%)p0.00(0.08%)	0.621522629	-	0.064233544
5	BD(1)N1(H4) 1s(24.60%)p3.06(75.33%)d0.00(0.07%)	1.378977277	-	-0.337283004
6	BD(1)H4(N1) 4s(99.92%)p0.00(0.08%)	0.623443112	-	0.063176758
7	BD(1)N5(H6) 5s(22.51%)p3.44(77.35%)d0.01(0.14%)	1.300741769	-	-0.224065361
8	BD(1)H6(N5) 6s(99.89%)p0.00(0.11%)	0.699046137	-	0.093594147
9	BD(1)H7(H8) 7s(99.86%)p0.00(0.14%)	0.907849387	-	-0.058813943
10	BD(1)H8(H7) 8s(99.83%)p0.00(0.17%)	0.859671578	-	-0.031137239
11	CR(1)N1 s(100.00%)p0.00(0.00%)	1.999516704	-	-14.183678696
12	CR(1)N5 s(100.00%)p0.00(0.00%)	1.999848059	-	-14.142877786
13	LP(1)N1 s(21.05%)p3.75(78.93%)d0.00(0.01%)	1.658536880	-	-0.350873676
14	LP(1)N5 s(66.23%)p0.51(33.73%)d0.00(0.04%)	1.992043613	-	-0.533295311
15	LP(2)N5 s(11.10%)p8.00(88.82%)d0.01(0.08%)	1.907841820	-	-0.247518679
16	LP*(3)N5 s(0.03%)p99.99(99.91%)d1.77(0.06%)	0.644700957	-	-0.123287804
17	RY*(1)N1 s(13.42%)p4.75(63.81%)d1.70(22.77%)	0.001942144	-	0.564059807
18	RY*(2)N1 s(20.88%)p2.34(48.84%)d1.45(30.27%)	0.000685651	-	1.250914199
19	RY*(3)N1 s(48.27%)p0.68(32.61%)d0.40(19.13%)	0.000471197	-	0.789928583
20	RY*(4)N1 s(11.23%)p2.56(28.70%)d5.35(60.07%)	0.000401104	-	1.229326452
21	RY*(5)N1 s(99.95%)p0.00(0.04%)d0.00(0.00%)	0.000000006	-	35.274353915
22	RY*(6)N1 s(1.57%)p62.60(98.28%)d0.09(0.15%)	0.000001328	-	3.793323786
23	RY*(7)N1 s(35.02%)p1.85(64.91%)d0.00(0.07%)	0.000000739	-	0.396785548
24	RY*(8)N1 s(0.41%)p99.99(99.54%)d0.14(0.06%)	0.000000075	-	0.402026078
25	RY*(9)N1 s(0.58%)p99.99(99.14%)d0.48(0.28%)	0.000000026	-	4.188398825
26	RY*(10)N1 s(2.48%)p34.51(85.50%)d4.85(12.02%)	0.000000005	-	0.783219950
27	RY*(11)N1 s(0.17%)p99.99(93.47%)d37.58(6.36%)	0.000000001	-	0.582042403
28	RY*(12)N1 s(0.01%)p99.99(95.36%)d99.99(4.63%)	0.000000000	-	4.172591746
29	RY*(13)N1 s(9.32%)p2.81(26.19%)d6.92(64.49%)	0.000001583	-	1.498404821
30	RY*(14)N1 s(0.56%)p3.21(1.81%)d99.99(97.63%)	0.000000166	-	4.488180977
31	RY*(15)N1 s(17.20%)p1.87(32.24%)d2.94(50.56%)	0.000000897	-	1.946242816
32	RY*(16)N1 s(0.03%)p10.28(0.36%)d99.99(99.61%)	0.000000002	-	4.628205565
33	RY*(17)N1 s(0.01%)p24.87(0.32%)d99.99(99.67%)	0.000000001	-	2.080487580
34	RY*(18)N1 s(0.02%)p59.86(1.04%)d99.99(98.94%)	0.000000000	-	4.314866656
35	RY*(19)N1 s(29.84%)p0.68(20.33%)d1.67(49.82%)	0.000000227	-	1.396139586
36	RY*(20)N1 s(0.32%)p2.57(0.82%)d99.99(98.87%)	0.000000002	-	4.567023105
37	RY*(21)N1 s(1.07%)p2.08(2.23%)d90.36(96.70%)	0.000000119	-	2.005214542
38	RY*(22)N1 s(7.59%)p0.63(4.75%)d11.56(87.67%)	0.000000220	-	3.875882074
39	RY*(1)H2 s(71.87%)p0.39(28.13%)	0.000931123	-	1.128407382
40	RY*(2)H2 s(56.64%)p0.77(43.36%)	0.000196488	-	2.192451904
41	RY*(3)H2 s(0.00%)p1.00(100.00%)	0.000204539	-	1.787670250
42	RY*(4)H2 s(34.35%)p1.91(65.65%)	0.000089868	-	2.041382913
43	RY*(5)H2 s(37.22%)p1.69(62.78%)	0.000026958	-	1.822705437
44	RY*(1)H3 s(56.33%)p0.78(43.67%)	0.001037689	-	1.187363708
45	RY*(2)H3 s(4.15%)p23.09(95.85%)	0.000230393	-	1.789586812
46	RY*(3)H3 s(73.78%)p0.36(26.22%)	0.000188139	-	2.148967077
47	RY*(4)H3 s(51.99%)p0.92(48.01%)	0.000053963	-	1.537089800
48	RY*(5)H3 s(13.83%)p6.23(86.17%)	0.000012957	-	2.270785713
49	RY*(1)H4 s(53.23%)p0.88(46.77%)	0.001036109	-	1.222105372
50	RY*(2)H4 s(1.94%)p50.47(98.06%)	0.000234030	-	1.776623237
51	RY*(3)H4 s(77.81%)p0.29(22.19%)	0.000189966	-	2.152284920
52	RY*(4)H4 s(54.33%)p0.84(45.67%)	0.000050965	-	1.459355569
53	RY*(5)H4 s(12.76%)p6.84(87.24%)	0.000010878	-	2.308889217
54	RY*(1)N5 s(61.86%)p0.55(34.02%)d0.07(4.12%)	0.008765767	-	0.768576338
55	RY*(2)N5 s(0.24%)p99.99(98.44%)d5.54(1.32%)	0.001005616	-	0.547142744
56	RY*(3)N5 s(38.55%)p1.39(53.55%)d0.21(7.90%)	0.000503174	-	0.785526500
57	RY*(4)N5 s(40.60%)p0.97(39.47%)d0.49(19.92%)	0.000258908	-	1.130083521
58	RY*(5)N5 s(1.17%)p79.85(93.35%)d4.69(5.48%)	0.000020560	-	0.900503496
59	RY*(6)N5 s(3.19%)p30.37(96.80%)d0.01(0.02%)	0.000000022	-	3.741069628
60	RY*(7)N5 s(99.99%)p0.00(0.01%)d0.00(0.00%)	0.000000001	-	35.101954104
61	RY*(8)N5 s(0.28%)p99.99(99.59%)d0.45(0.13%)	0.000001423	-	0.799544318
62	RY*(9)N5 s(0.63%)p99.99(98.59%)d1.24(0.78%)	0.000000507	-	3.599548460
63	RY*(10)N5 s(34.16%)p1.89(64.50%)d0.04(1.35%)	0.000000035	-	0.716144888
64	RY*(11)N5 s(0.38%)p99.99(99.48%)d0.38(0.14%)	0.000000156	-	0.769501526
65	RY*(12)N5 s(0.01%)p1.00(99.99%)d0.00(0.01%)	0.000000039	-	3.628382091
66	RY*(13)N5 s(3.22%)p2.23(7.18%)d27.85(89.60%)	0.000000671	-	1.437075646
67	RY*(14)N5 s(0.32%)p0.97(0.31%)d99.99(99.36%)	0.000000026	-	4.729231047
68	RY*(15)N5 s(0.17%)p6.12(1.03%)d99.99(98.80%)	0.000000252	-	1.530595457
69	RY*(16)N5 s(0.04%)p12.10(0.52%)d99.99(99.44%)	0.000000009	-	4.823172258
70	RY*(17)N5 s(0.01%)p15.49(0.20%)d99.99(99.79%)	0.000000055	-	1.451313600
71	RY*(18)N5 s(0.04%)p1.30(0.05%)d99.99(99.91%)	0.000000001	-	4.597379176
72	RY*(19)N5 s(12.33%)p0.56(6.88%)d6.55(80.79%)	0.000001077	-	2.012615097
73	RY*(20)N5 s(1.40%)p1.02(1.42%)d69.48(97.18%)	0.000000776	-	4.950705260
74	RY*(21)N5 s(1.38%)p3.39(4.67%)d68.22(93.95%)	0.000006261	-	1.694451590
75	RY*(22)N5 s(0.18%)p0.69(0.12%)d99.99(99.70%)	0.000000316	-	4.895659428
76	RY*(1)H6 s(3.32%)p29.12(96.68%)	0.001618840	-	1.692835658
77	RY*(2)H6 s(94.53%)p0.06(5.47%)	0.001219355	-	2.060973915
78	RY*(3)H6 s(20.09%)p3.98(79.91%)	0.000412996	-	1.700645659
79	RY*(4)H6 s(81.70%)p0.22(18.30%)	0.000316231	-	0.838895031
80	RY*(5)H6 s(0.48%)p99.99(99.52%)	0.000016898	-	2.675997873
81	RY*(1)H7 s(98.67%)p0.01(1.33%)	0.003311772	-	0.566852622
82	RY*(2)H7 s(11.00%)p8.09(89.00%)	0.000351003	-	1.798413744
83	RY*(3)H7 s(0.73%)p99.99(99.27%)	0.000161502	-	1.691584350
84	RY*(4)H7 s(72.10%)p0.39(27.90%)	0.000001344	-	2.166512613
85	RY*(5)H7 s(17.65%)p4.67(82.35%)	0.000001471	-	2.156488964
86	RY*(1)H8 s(83.69%)p0.19(16.31%)	0.001710258	-	0.666776700
87	RY*(2)H8 s(23.00%)p3.35(77.00%)	0.000494562	-	2.122731249
88	RY*(3)H8 s(4.08%)p23.53(95.92%)	0.000254806	-	1.615843508
89	RY*(4)H8 s(76.85%)p0.30(23.15%)	0.000052501	-	2.304005599
90	RY*(5)H8 s(12.55%)p6.97(87.45%)	0.000001582	-	1.980324114

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)N1-H2	589, 590	1.994037296	-	-0.682729212
2	BD(1)N1-H3	591, 592	1.997780552	-	-0.670798580
3	BD(1)N1-H4	593, 594	1.997569877	-	-0.670207174
4	BD(1)N5-H6	595, 596	1.997693041	-	-0.583976099
5	BD(1)H7-H8	597, 598	1.682552978	-	-0.361794050
6	CR(1)N1	599	1.999516704	-	-14.183678696
7	CR(1)N5	600	1.999848059	-	-14.142877786
8	LP(1)N1	601	1.658536880	-	-0.350873676
9	LP(1)N5	602	1.992043613	-	-0.533295311
10	LP(2)N5	603	1.907841820	-	-0.247518679
11	LP*(3)N5	604	0.644700957	-	-0.123287804
12	RY*(1)N1	605	0.001942144	-	0.564059807
13	RY*(2)N1	606	0.000685651	-	1.250914199
14	RY*(3)N1	607	0.000471197	-	0.789928583
15	RY*(4)N1	608	0.000401104	-	1.229326452
16	RY*(5)N1	609	0.000000006	-	35.274353915
17	RY*(6)N1	610	0.000001328	-	3.793323786
18	RY*(7)N1	611	0.000000739	-	0.396785548
19	RY*(8)N1	612	0.000000075	-	0.402026078
20	RY*(9)N1	613	0.000000026	-	4.188398825
21	RY*(10)N1	614	0.000000005	-	0.783219950
22	RY*(11)N1	615	0.000000001	-	0.582042403
23	RY*(12)N1	616	0.000000000	-	4.172591746
24	RY*(13)N1	617	0.000001583	-	1.498404821
25	RY*(14)N1	618	0.000000166	-	4.488180977
26	RY*(15)N1	619	0.000000897	-	1.946242816
27	RY*(16)N1	620	0.000000002	-	4.628205565
28	RY*(17)N1	621	0.000000001	-	2.080487580
29	RY*(18)N1	622	0.000000000	-	4.314866656
30	RY*(19)N1	623	0.000000227	-	1.396139586
31	RY*(20)N1	624	0.000000002	-	4.567023105
32	RY*(21)N1	625	0.000000119	-	2.005214542
33	RY*(22)N1	626	0.000000220	-	3.875882074
34	RY*(1)H2	627	0.000931123	-	1.128407382
35	RY*(2)H2	628	0.000196488	-	2.192451904
36	RY*(3)H2	629	0.000204539	-	1.787670250
37	RY*(4)H2	630	0.000089868	-	2.041382913
38	RY*(5)H2	631	0.000026958	-	1.822705437
39	RY*(1)H3	632	0.001037689	-	1.187363708
40	RY*(2)H3	633	0.000230393	-	1.789586812
41	RY*(3)H3	634	0.000188139	-	2.148967077
42	RY*(4)H3	635	0.000053963	-	1.537089800
43	RY*(5)H3	636	0.000012957	-	2.270785713
44	RY*(1)H4	637	0.001036109	-	1.222105372
45	RY*(2)H4	638	0.000234030	-	1.776623237
46	RY*(3)H4	639	0.000189966	-	2.152284920
47	RY*(4)H4	640	0.000050965	-	1.459355569
48	RY*(5)H4	641	0.000010878	-	2.308889217
49	RY*(1)N5	642	0.008765767	-	0.768576338
50	RY*(2)N5	643	0.001005616	-	0.547142744
51	RY*(3)N5	644	0.000503174	-	0.785526500
52	RY*(4)N5	645	0.000258908	-	1.130083521
53	RY*(5)N5	646	0.000020560	-	0.900503496
54	RY*(6)N5	647	0.000000022	-	3.741069628
55	RY*(7)N5	648	0.000000001	-	35.101954104
56	RY*(8)N5	649	0.000001423	-	0.799544318
57	RY*(9)N5	650	0.000000507	-	3.599548460
58	RY*(10)N5	651	0.000000035	-	0.716144888
59	RY*(11)N5	652	0.000000156	-	0.769501526
60	RY*(12)N5	653	0.000000039	-	3.628382091
61	RY*(13)N5	654	0.000000671	-	1.437075646
62	RY*(14)N5	655	0.000000026	-	4.729231047
63	RY*(15)N5	656	0.000000252	-	1.530595457
64	RY*(16)N5	657	0.000000009	-	4.823172258
65	RY*(17)N5	658	0.000000055	-	1.451313600
66	RY*(18)N5	659	0.000000001	-	4.597379176
67	RY*(19)N5	660	0.000001077	-	2.012615097
68	RY*(20)N5	661	0.000000776	-	4.950705260
69	RY*(21)N5	662	0.000006261	-	1.694451590
70	RY*(22)N5	663	0.000000316	-	4.895659428
71	RY*(1)H6	664	0.001618840	-	1.692835658
72	RY*(2)H6	665	0.001219355	-	2.060973915
73	RY*(3)H6	666	0.000412996	-	1.700645659
74	RY*(4)H6	667	0.000316231	-	0.838895031
75	RY*(5)H6	668	0.000016898	-	2.675997873
76	RY*(1)H7	669	0.003311772	-	0.566852622
77	RY*(2)H7	670	0.000351003	-	1.798413744
78	RY*(3)H7	671	0.000161502	-	1.691584350
79	RY*(4)H7	672	0.000001344	-	2.166512613
80	RY*(5)H7	673	0.000001471	-	2.156488964
81	RY*(1)H8	674	0.001710258	-	0.666776700
82	RY*(2)H8	675	0.000494562	-	2.122731249
83	RY*(3)H8	676	0.000254806	-	1.615843508
84	RY*(4)H8	677	0.000052501	-	2.304005599
85	RY*(5)H8	678	0.000001582	-	1.980324114
86	BD*(1)N1-H2		0.003334528	-	0.404377050
87	BD*(1)N1-H3		0.004139997	-	0.396560962
88	BD*(1)N1-H4		0.004850511	-	0.396100928
89	BD*(1)N5-H6		0.002094865	-	0.453504885
90	BD*(1)H7-H8		0.084967987	-	0.271842868

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