WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	CHNO
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-168.697236142 Hartree
Dipole Moment	3.9949 Debye
Server	class (397114)
CPU time	51.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	677.5868073	22.60186302952
b	10.6493803	0.35522509042
c	10.4845978	0.34972853787

Atom	Symbol	Charge
1	O	-0.336670
2	C	0.207179
3	N	-0.188108
4	H	0.317600

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-19.24654
2	-	2	-	-14.32263
3	-	2	-	-10.2776
4	-	2	-	-1.15889
5	-	2	-	-0.92363
6	-	2	-	-0.68743
7	-	2	-	-0.52283
8	-	2	-	-0.48048
9	-	2	-	-0.38442
10	-	2	-	-0.34785
11	-	2	-	-0.32514
12	-	0	-	-0.04591
13	-	0	-	0.02402
14	-	0	-	0.04164
15	-	0	-	0.05081
16	-	0	-	0.05095
17	-	0	-	0.06103
18	-	0	-	0.11526
19	-	0	-	0.12664
20	-	0	-	0.14424
21	-	0	-	0.16269
22	-	0	-	0.19235
23	-	0	-	0.20385
24	-	0	-	0.22447
25	-	0	-	0.23636
26	-	0	-	0.26325
27	-	0	-	0.2825
28	-	0	-	0.4445
29	-	0	-	0.53817
30	-	0	-	0.54251
31	-	0	-	0.58966
32	-	0	-	0.63304
33	-	0	-	0.63837
34	-	0	-	0.67219
35	-	0	-	0.77687
36	-	0	-	0.79902
37	-	0	-	0.80492
38	-	0	-	0.86423
39	-	0	-	0.91606
40	-	0	-	0.94431
41	-	0	-	1.00081
42	-	0	-	1.01237
43	-	0	-	1.04385
44	-	0	-	1.09277
45	-	0	-	1.16124
46	-	0	-	1.19212
47	-	0	-	1.28682
48	-	0	-	1.45993
49	-	0	-	1.60317
50	-	0	-	1.63001
51	-	0	-	1.65105
52	-	0	-	1.84082
53	-	0	-	1.95698
54	-	0	-	1.97979
55	-	0	-	2.16736
56	-	0	-	2.19842
57	-	0	-	2.21077
58	-	0	-	2.36355
59	-	0	-	2.50799
60	-	0	-	2.76961
61	-	0	-	2.778
62	-	0	-	2.84581
63	-	0	-	3.18419
64	-	0	-	3.21982
65	-	0	-	3.22175
66	-	0	-	3.33046
67	-	0	-	3.4768
68	-	0	-	3.72202
69	-	0	-	4.01932
70	-	0	-	4.02828
71	-	0	-	4.54488
72	-	0	-	4.79037
73	-	0	-	4.7937
74	-	0	-	4.90791
75	-	0	-	5.09568
76	-	0	-	5.10308
77	-	0	-	5.28601
78	-	0	-	5.44952
79	-	0	-	6.03291
80	-	0	-	6.71358
81	-	0	-	6.84799
82	-	0	-	6.98774
83	-	0	-	7.11028
84	-	0	-	7.19457
85	-	0	-	24.11713
86	-	0	-	35.77425
87	-	0	-	49.8626
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	O	-0.65264
2	C	0.55393
3	N	-0.41433
4	H	0.51304

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	O1 Cor(1S)	1.999688302	-	-19.037182373
2	O1 Val(2S)	1.657353246	-	-0.982784163
3	O1 Ryd(4S)	0.000512432	-	1.905739838
4	O1 Ryd(3S)	0.000027790	-	1.241417402
5	O1 Ryd(5S)	0.000000425	-	49.275117796
6	O1 Val(2p)	1.646728787	-	-0.397432397
7	O1 Ryd(3p)	0.001158881	-	0.615417017
8	O1 Ryd(4p)	0.000074646	-	2.820092135
9	O1 Ryd(5p)	0.000020767	-	3.140556130
10	O1 Val(2p)	1.454388352	-	-0.399081584
11	O1 Ryd(3p)	0.001281997	-	0.563356351
12	O1 Ryd(4p)	0.000062694	-	3.080846469
13	O1 Ryd(5p)	0.000048445	-	3.182355752
14	O1 Val(2p)	1.869359962	-	-0.399912744
15	O1 Ryd(3p)	0.002479941	-	0.482886668
16	O1 Ryd(4p)	0.000008852	-	2.560391389
17	O1 Ryd(5p)	0.000001086	-	3.065591837
18	O1 Ryd(3d)	0.003959635	-	1.635576293
19	O1 Ryd(4d)	0.000081504	-	6.832679124
20	O1 Ryd(3d)	0.002854649	-	1.332957015
21	O1 Ryd(4d)	0.000008533	-	6.618173508
22	O1 Ryd(3d)	0.002075106	-	1.510154808
23	O1 Ryd(4d)	0.000052037	-	6.758390539
24	O1 Ryd(3d)	0.006799742	-	1.929122845
25	O1 Ryd(4d)	0.000024909	-	6.963112008
26	O1 Ryd(3d)	0.003587201	-	1.663452527
27	O1 Ryd(4d)	0.000005019	-	6.752115623
28	C2 Cor(1S)	1.999093573	-	-10.164239064
29	C2 Val(2S)	0.715031613	-	-0.100957773
30	C2 Ryd(3S)	0.000957880	-	0.662910111
31	C2 Ryd(4S)	0.000141151	-	5.101379336
32	C2 Ryd(5S)	0.000020127	-	16.810792203
33	C2 Val(2p)	0.945565476	-	-0.135920900
34	C2 Ryd(3p)	0.001815321	-	0.667920902
35	C2 Ryd(4p)	0.000141087	-	1.360748572
36	C2 Ryd(5p)	0.000201795	-	1.365471478
37	C2 Val(2p)	0.836068291	-	0.028741300
38	C2 Ryd(3p)	0.020175606	-	0.979936818
39	C2 Ryd(5p)	0.000524771	-	1.505094969
40	C2 Ryd(4p)	0.000120807	-	1.421167731
41	C2 Val(2p)	0.921501296	-	-0.131990682
42	C2 Ryd(3p)	0.000521016	-	0.668449719
43	C2 Ryd(4p)	0.000102286	-	1.349214965
44	C2 Ryd(5p)	0.000149295	-	1.359450165
45	C2 Ryd(4d)	0.001152553	-	3.122557994
46	C2 Ryd(3d)	0.000049388	-	2.482686930
47	C2 Ryd(4d)	0.000006856	-	2.689655283
48	C2 Ryd(3d)	0.000018603	-	1.387624665
49	C2 Ryd(4d)	0.001628111	-	3.067266184
50	C2 Ryd(3d)	0.000016023	-	2.476785242
51	C2 Ryd(4d)	0.000675518	-	3.700384826
52	C2 Ryd(3d)	0.000079778	-	2.269516238
53	C2 Ryd(4d)	0.000266474	-	3.019990666
54	C2 Ryd(3d)	0.000042706	-	1.732996868
55	N3 Cor(1S)	1.999546164	-	-14.063940244
56	N3 Val(2S)	1.617695826	-	-0.603245892
57	N3 Ryd(3S)	0.002407351	-	2.262442672
58	N3 Ryd(4S)	0.000035156	-	2.409145099
59	N3 Ryd(5S)	0.000000791	-	33.612510937
60	N3 Val(2p)	1.105170354	-	-0.160675384
61	N3 Ryd(4p)	0.000354884	-	0.679061756
62	N3 Ryd(3p)	0.000007854	-	0.450361290
63	N3 Ryd(5p)	0.000007307	-	3.860806498
64	N3 Val(2p)	1.473543902	-	-0.183713837
65	N3 Ryd(3p)	0.001883081	-	0.777418093
66	N3 Ryd(4p)	0.000056889	-	0.905795417
67	N3 Ryd(5p)	0.000070659	-	4.567009737
68	N3 Val(2p)	1.191857526	-	-0.163559589
69	N3 Ryd(4p)	0.000479119	-	0.679169980
70	N3 Ryd(3p)	0.000022154	-	0.449387653
71	N3 Ryd(5p)	0.000007472	-	3.856192459
72	N3 Ryd(3d)	0.005338425	-	1.453818388
73	N3 Ryd(4d)	0.000045424	-	4.781845542
74	N3 Ryd(3d)	0.000004315	-	1.203196295
75	N3 Ryd(4d)	0.000000407	-	4.590852505
76	N3 Ryd(3d)	0.005978612	-	1.439660123
77	N3 Ryd(4d)	0.000065907	-	4.778573609
78	N3 Ryd(3d)	0.007245126	-	2.012390732
79	N3 Ryd(4d)	0.000037248	-	4.866857800
80	N3 Ryd(3d)	0.002458227	-	1.475172777
81	N3 Ryd(4d)	0.000012305	-	4.684829080
82	H4 Val(1S)	0.484345975	-	0.037305532
83	H4 Ryd(3S)	0.000541357	-	2.028938575
84	H4 Ryd(2S)	0.000413049	-	0.559435284
85	H4 Ryd(2p)	0.000424966	-	2.581194054
86	H4 Ryd(2p)	0.000428988	-	2.138321349
87	H4 Ryd(2p)	0.000800835	-	1.811325877

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)O1(C2) 1s(32.27%)p2.09(67.33%)d0.01(0.40%)	1.331746004	-	-0.555073594
2	BD(1)C2(O1) 2s(43.17%)p1.31(56.73%)d0.00(0.09%)	0.692035028	-	-0.113767734
3	BD(1)O1(H4) 1s(20.26%)p3.92(79.37%)d0.02(0.37%)	1.494400211	-	-0.526772147
4	BD(1)H4(O1) 4s(99.92%)p0.00(0.08%)	0.484738820	-	0.045703381
5	BD(1)C2(N3) 2s(52.91%)p0.89(47.05%)d0.00(0.05%)	0.873202270	-	0.055553571
6	BD(1)N3(C2) 3s(38.58%)p1.58(60.84%)d0.01(0.58%)	1.141195985	-	-0.211838208
7	BD(2)C2(N3) 2s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.922187745	-	-0.132543899
8	BD(2)N3(C2) 3s(0.00%)p1.00(99.54%)d0.00(0.46%)	1.197703579	-	-0.164864650
9	BD(3)C2(N3) 2s(3.82%)p25.15(96.12%)d0.02(0.06%)	0.937499654	-	-0.122911445
10	BD(3)N3(C2) 3s(3.29%)p29.28(96.25%)d0.14(0.46%)	1.111863638	-	-0.166334634
11	CR(1)O1 s(100.00%)p0.00(0.00%)	1.999686959	-	-19.037898042
12	CR(1)C2 s(100.00%)	1.999095921	-	-10.164295409
13	CR(1)N3 s(100.00%)p0.00(0.00%)	1.999540349	-	-14.066180201
14	LP(1)O1 s(47.37%)p1.11(52.46%)d0.00(0.18%)	1.948042686	-	-0.695325452
15	LP(2)O1 s(0.00%)p1.00(99.74%)d0.00(0.26%)	1.874730227	-	-0.402758072
16	LP(1)N3 s(58.14%)p0.72(41.71%)d0.00(0.15%)	1.962163574	-	-0.542336907
17	RY*(1)O1 s(0.00%)p1.00(97.03%)d0.03(2.97%)	0.002109940	-	0.673932430
18	RY*(2)O1 s(27.41%)p2.35(64.45%)d0.30(8.13%)	0.001330559	-	1.185218963
19	RY*(3)O1 s(28.39%)p2.43(69.11%)d0.09(2.50%)	0.000433970	-	1.406161506
20	RY*(4)O1 s(18.90%)p1.49(28.21%)d2.80(52.89%)	0.000097596	-	2.019079149
21	RY*(5)O1 s(14.89%)p3.78(56.31%)d1.93(28.80%)	0.000047792	-	1.279666081
22	RY*(6)O1 s(99.98%)p0.00(0.01%)d0.00(0.01%)	0.000000005	-	49.295808403
23	RY*(7)O1 s(62.33%)p0.59(37.08%)d0.01(0.59%)	0.000001210	-	2.141667416
24	RY*(8)O1 s(7.82%)p11.07(86.56%)d0.72(5.62%)	0.000000155	-	3.921218572
25	RY*(9)O1 s(0.90%)p99.99(98.51%)d0.66(0.59%)	0.000003132	-	2.824656063
26	RY*(10)O1 s(0.04%)p99.99(99.90%)d1.36(0.06%)	0.000000112	-	3.211440619
27	RY*(11)O1 s(0.00%)p1.00(99.99%)d0.00(0.01%)	-0.000000000	-	2.523042481
28	RY*(12)O1 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	3.057749089
29	RY*(13)O1 s(14.26%)p0.68(9.75%)d5.33(76.00%)	0.000002692	-	1.575198203
30	RY*(14)O1 s(0.14%)p39.33(5.59%)d99.99(94.26%)	0.000000326	-	6.451183300
31	RY*(15)O1 s(0.00%)p1.00(0.41%)d99.99(99.59%)	0.000000000	-	1.334196379
32	RY*(16)O1 s(0.00%)p1.00(0.04%)d99.99(99.96%)	-0.000000000	-	6.617096809
33	RY*(17)O1 s(0.00%)p1.00(0.47%)d99.99(99.53%)	-0.000000000	-	1.519008766
34	RY*(18)O1 s(0.00%)p1.00(2.33%)d41.98(97.67%)	-0.000000000	-	6.606365138
35	RY*(19)O1 s(19.20%)p1.60(30.79%)d2.60(50.01%)	0.000002936	-	1.420200714
36	RY*(20)O1 s(1.99%)p2.00(3.98%)d47.25(94.03%)	0.000000220	-	6.654759232
37	RY*(21)O1 s(2.83%)p2.96(8.40%)d31.32(88.76%)	0.000008142	-	1.562725189
38	RY*(22)O1 s(1.03%)p2.12(2.18%)d94.23(96.79%)	0.000000066	-	6.650562617
39	RY*(1)C2 s(2.39%)p40.81(97.34%)d0.12(0.28%)	0.018119007	-	1.167885546
40	RY*(2)C2 s(0.00%)p1.00(12.13%)d7.24(87.87%)	0.001755741	-	2.691435526
41	RY*(3)C2 s(7.48%)p5.03(37.65%)d7.33(54.87%)	0.001538480	-	1.911957080
42	RY*(4)C2 s(10.62%)p5.00(53.07%)d3.42(36.31%)	0.000528030	-	3.686561823
43	RY*(5)C2 s(69.77%)p0.06(4.26%)d0.37(25.97%)	0.000071537	-	1.425848283
44	RY*(6)C2 s(12.75%)p5.69(72.62%)d1.15(14.63%)	0.000029513	-	1.322082613
45	RY*(7)C2 s(93.69%)p0.02(1.77%)d0.05(4.54%)	0.000000114	-	15.403727081
46	RY*(8)C2 s(0.49%)p99.99(96.36%)d6.42(3.15%)	0.000001871	-	2.166135293
47	RY*(9)C2 s(93.61%)p0.02(1.66%)d0.05(4.73%)	0.000000073	-	3.150573564
48	RY*(10)C2 s(0.00%)p1.00(97.35%)d0.03(2.65%)	-0.000000000	-	0.733255029
49	RY*(11)C2 s(0.00%)p1.00(99.45%)d0.01(0.55%)	0.000000000	-	1.340467558
50	RY*(12)C2 s(0.00%)p1.00(91.03%)d0.10(8.97%)	-0.000000000	-	1.637468036
51	RY*(13)C2 s(0.28%)p99.99(94.76%)d17.49(4.96%)	0.000000044	-	1.413120035
52	RY*(14)C2 s(0.11%)p4.12(0.44%)d99.99(99.46%)	0.000000068	-	2.615509613
53	RY*(15)C2 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000000000	-	2.687080097
54	RY*(16)C2 s(0.00%)p1.00(0.05%)d99.99(99.95%)	-0.000000000	-	1.390919671
55	RY*(17)C2 s(0.31%)p99.99(88.93%)d34.17(10.76%)	0.000000018	-	1.855339747
56	RY*(18)C2 s(0.00%)p1.00(0.03%)d99.99(99.97%)	-0.000000000	-	2.518373521
57	RY*(19)C2 s(6.79%)p5.96(40.46%)d7.76(52.75%)	0.000000845	-	2.924778755
58	RY*(20)C2 s(0.10%)p47.89(5.03%)d99.99(94.87%)	0.000001046	-	2.510908630
59	RY*(21)C2 s(1.39%)p3.35(4.64%)d67.74(93.97%)	0.000000333	-	2.748436487
60	RY*(22)C2 s(0.31%)p3.63(1.12%)d99.99(98.57%)	0.000000067	-	1.873735670
61	RY*(1)N3 s(0.00%)p1.00(70.81%)d0.41(29.19%)	0.000711933	-	1.020760202
62	RY*(2)N3 s(31.61%)p1.27(40.10%)d0.89(28.29%)	0.000679071	-	1.502658638
63	RY*(3)N3 s(1.45%)p50.74(73.70%)d17.11(24.85%)	0.000336472	-	1.039843049
64	RY*(4)N3 s(20.95%)p2.95(61.88%)d0.82(17.17%)	0.000091247	-	2.376856921
65	RY*(5)N3 s(2.25%)p20.23(45.53%)d23.21(52.22%)	0.000045448	-	3.290240954
66	RY*(6)N3 s(0.26%)p99.99(98.26%)d5.64(1.48%)	0.000000001	-	3.816063254
67	RY*(7)N3 s(92.89%)p0.03(3.16%)d0.04(3.95%)	0.000000463	-	2.904370581
68	RY*(8)N3 s(12.78%)p4.21(53.82%)d2.61(33.40%)	0.000000149	-	0.979611984
69	RY*(9)N3 s(6.17%)p10.28(63.40%)d4.93(30.43%)	0.000000065	-	2.197569940
70	RY*(10)N3 s(99.67%)p0.00(0.31%)d0.00(0.03%)	0.000000005	-	33.490570939
71	RY*(11)N3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	-	0.536053567
72	RY*(12)N3 s(0.00%)p1.00(99.93%)d0.00(0.07%)	-0.000000000	-	3.822768135
73	RY*(13)N3 s(2.48%)p10.04(24.87%)d29.32(72.65%)	0.000000002	-	1.330743885
74	RY*(14)N3 s(4.87%)p1.81(8.85%)d17.70(86.28%)	0.000000088	-	3.988054777
75	RY*(15)N3 s(0.00%)p1.00(0.10%)d99.99(99.90%)	0.000000000	-	1.202391723
76	RY*(16)N3 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000000000	-	4.590679664
77	RY*(17)N3 s(0.00%)p1.00(22.28%)d3.49(77.72%)	0.000000000	-	1.173825013
78	RY*(18)N3 s(0.00%)p1.00(7.31%)d12.68(92.69%)	0.000000000	-	4.651859380
79	RY*(19)N3 s(24.21%)p1.18(28.64%)d1.95(47.15%)	0.000000051	-	1.615354702
80	RY*(20)N3 s(0.15%)p23.19(3.45%)d99.99(96.40%)	0.000000255	-	4.900490227
81	RY*(21)N3 s(0.14%)p99.99(94.07%)d41.16(5.79%)	0.000000022	-	0.645547556
82	RY*(22)N3 s(0.10%)p12.15(1.18%)d99.99(98.72%)	0.000000087	-	4.696603001
83	RY*(1)H4 s(0.00%)p1.00(100.00%)	0.000800835	-	1.811325877
84	RY*(2)H4 s(63.63%)p0.57(36.37%)	0.000701869	-	1.959895673
85	RY*(3)H4 s(96.97%)p0.03(3.03%)	0.000428538	-	0.754182436
86	RY*(4)H4 s(35.18%)p1.84(64.82%)	0.000277693	-	2.038556514
87	RY*(5)H4 s(4.30%)p22.24(95.70%)	0.000007415	-	2.546856789

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)O1-C2	235, 236	1.996964791	-	-1.044543985
2	BD(1)O1-H4	237, 238	1.969730907	-	-0.809411636
3	BD(1)C2-N3	239, 240	1.996903414	-	-1.005440380
4	BD(2)C2-N3	241, 242	1.997884555	-	-0.366762448
5	BD(3)C2-N3	243, 244	1.988971719	-	-0.418796771
6	CR(1)O1	245	1.999686959	-	-19.037898042
7	CR(1)C2	246	1.999095921	-	-10.164295409
8	CR(1)N3	247	1.999540349	-	-14.066180201
9	LP(1)O1	248	1.948042685	-	-0.695325452
10	LP(2)O1	249	1.874730227	-	-0.402758072
11	LP(1)N3	250	1.962163574	-	-0.542336907
12	RY*(1)O1	251	0.002109940	-	0.673932430
13	RY*(2)O1	252	0.001330559	-	1.185218963
14	RY*(3)O1	253	0.000433970	-	1.406161506
15	RY*(4)O1	254	0.000097596	-	2.019079149
16	RY*(5)O1	255	0.000047792	-	1.279666081
17	RY*(6)O1	256	0.000000005	-	49.295808403
18	RY*(7)O1	257	0.000001210	-	2.141667416
19	RY*(8)O1	258	0.000000155	-	3.921218572
20	RY*(9)O1	259	0.000003132	-	2.824656063
21	RY*(10)O1	260	0.000000112	-	3.211440619
22	RY*(11)O1	261	-0.000000000	-	2.523042481
23	RY*(12)O1	262	-0.000000000	-	3.057749089
24	RY*(13)O1	263	0.000002692	-	1.575198203
25	RY*(14)O1	264	0.000000326	-	6.451183300
26	RY*(15)O1	265	0.000000000	-	1.334196379
27	RY*(16)O1	266	-0.000000000	-	6.617096809
28	RY*(17)O1	267	-0.000000000	-	1.519008766
29	RY*(18)O1	268	-0.000000000	-	6.606365138
30	RY*(19)O1	269	0.000002936	-	1.420200714
31	RY*(20)O1	270	0.000000220	-	6.654759232
32	RY*(21)O1	271	0.000008142	-	1.562725189
33	RY*(22)O1	272	0.000000066	-	6.650562617
34	RY*(1)C2	273	0.018119007	-	1.167885546
35	RY*(2)C2	274	0.001755741	-	2.691435526
36	RY*(3)C2	275	0.001538480	-	1.911957080
37	RY*(4)C2	276	0.000528030	-	3.686561823
38	RY*(5)C2	277	0.000071537	-	1.425848283
39	RY*(6)C2	278	0.000029513	-	1.322082613
40	RY*(7)C2	279	0.000000114	-	15.403727081
41	RY*(8)C2	280	0.000001871	-	2.166135293
42	RY*(9)C2	281	0.000000073	-	3.150573564
43	RY*(10)C2	282	-0.000000000	-	0.733255029
44	RY*(11)C2	283	0.000000000	-	1.340467558
45	RY*(12)C2	284	-0.000000000	-	1.637468036
46	RY*(13)C2	285	0.000000044	-	1.413120035
47	RY*(14)C2	286	0.000000068	-	2.615509613
48	RY*(15)C2	287	0.000000000	-	2.687080097
49	RY*(16)C2	288	-0.000000000	-	1.390919671
50	RY*(17)C2	289	0.000000018	-	1.855339747
51	RY*(18)C2	290	-0.000000000	-	2.518373521
52	RY*(19)C2	291	0.000000845	-	2.924778755
53	RY*(20)C2	292	0.000001046	-	2.510908630
54	RY*(21)C2	293	0.000000333	-	2.748436487
55	RY*(22)C2	294	0.000000067	-	1.873735670
56	RY*(1)N3	295	0.000711933	-	1.020760202
57	RY*(2)N3	296	0.000679071	-	1.502658638
58	RY*(3)N3	297	0.000336472	-	1.039843049
59	RY*(4)N3	298	0.000091247	-	2.376856921
60	RY*(5)N3	299	0.000045448	-	3.290240954
61	RY*(6)N3	300	0.000000001	-	3.816063254
62	RY*(7)N3	301	0.000000463	-	2.904370581
63	RY*(8)N3	302	0.000000149	-	0.979611984
64	RY*(9)N3	303	0.000000065	-	2.197569940
65	RY*(10)N3	304	0.000000005	-	33.490570939
66	RY*(11)N3	305	0.000000000	-	0.536053567
67	RY*(12)N3	306	0.000000000	-	3.822768135
68	RY*(13)N3	307	0.000000002	-	1.330743885
69	RY*(14)N3	308	0.000000088	-	3.988054777
70	RY*(15)N3	309	0.000000000	-	1.202391723
71	RY*(16)N3	310	0.000000000	-	4.590679664
72	RY*(17)N3	311	0.000000000	-	1.173825013
73	RY*(18)N3	312	0.000000000	-	4.651859380
74	RY*(19)N3	313	0.000000051	-	1.615354702
75	RY*(20)N3	314	0.000000255	-	4.900490227
76	RY*(21)N3	315	0.000000022	-	0.645547556
77	RY*(22)N3	316	0.000000087	-	4.696603001
78	RY*(1)H4	317	0.000800835	-	1.811325877
79	RY*(2)H4	318	0.000701869	-	1.959895673
80	RY*(3)H4	319	0.000428538	-	0.754182436
81	RY*(4)H4	320	0.000277693	-	2.038556514
82	RY*(5)H4	321	0.000007415	-	2.546856789
83	BD*(1)O1-C2		0.026816240	-	0.375702657
84	BD*(1)O1-H4		0.009408123	-	0.328342871
85	BD*(1)C2-N3		0.017494839	-	0.849155742
86	BD*(2)C2-N3		0.122006769	-	0.069353899
87	BD*(3)C2-N3		0.060391572	-	0.129550691

THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK