WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C2H3N
Symmetry	C3
Basis	6-311+G(2d,p)
RB3LYP Energy	-132.799089743 Hartree
Dipole Moment	4.0585 Debye
Server	class (387027)
CPU time	79.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	159.3364026	5.31489029654
b	9.2608447	0.30890852831
c	9.2608447	0.30890852831

Atom	Symbol	Charge
1	C	-0.495518
2	C	0.288863
3	N	-0.277684
4	H	0.161446
5	H	0.161446
6	H	0.161446

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-14.31494
2	-	2	-	-10.22795
3	-	2	-	-10.21669
4	-	2	-	-0.91785
5	-	2	-	-0.78634
6	-	2	-	-0.52526
7	-	2	-	-0.47354
8	-	2	-	-0.47354
9	-	2	-	-0.3714
10	-	2	-	-0.34046
11	-	2	-	-0.34046
12	-	0	-	-0.01175
13	-	0	-	0.02085
14	-	0	-	0.02085
15	-	0	-	0.03462
16	-	0	-	0.04287
17	-	0	-	0.04287
18	-	0	-	0.08101
19	-	0	-	0.09156
20	-	0	-	0.09156
21	-	0	-	0.13197
22	-	0	-	0.14048
23	-	0	-	0.14048
24	-	0	-	0.17323
25	-	0	-	0.21662
26	-	0	-	0.22494
27	-	0	-	0.22494
28	-	0	-	0.24037
29	-	0	-	0.28645
30	-	0	-	0.3966
31	-	0	-	0.3966
32	-	0	-	0.41625
33	-	0	-	0.5134
34	-	0	-	0.5134
35	-	0	-	0.54132
36	-	0	-	0.54132
37	-	0	-	0.59128
38	-	0	-	0.63227
39	-	0	-	0.63227
40	-	0	-	0.665
41	-	0	-	0.68366
42	-	0	-	0.72014
43	-	0	-	0.72014
44	-	0	-	0.8092
45	-	0	-	0.83579
46	-	0	-	0.85592
47	-	0	-	0.85592
48	-	0	-	1.00144
49	-	0	-	1.01424
50	-	0	-	1.01424
51	-	0	-	1.21903
52	-	0	-	1.21903
53	-	0	-	1.25161
54	-	0	-	1.25708
55	-	0	-	1.25708
56	-	0	-	1.37374
57	-	0	-	1.40664
58	-	0	-	1.68677
59	-	0	-	1.68677
60	-	0	-	1.79894
61	-	0	-	1.79894
62	-	0	-	1.80938
63	-	0	-	2.01625
64	-	0	-	2.12214
65	-	0	-	2.12214
66	-	0	-	2.17342
67	-	0	-	2.32012
68	-	0	-	2.32242
69	-	0	-	2.32242
70	-	0	-	2.59037
71	-	0	-	2.59037
72	-	0	-	2.76395
73	-	0	-	2.83789
74	-	0	-	2.83789
75	-	0	-	3.09754
76	-	0	-	3.17096
77	-	0	-	3.17096
78	-	0	-	3.23177
79	-	0	-	3.23177
80	-	0	-	3.28261
81	-	0	-	3.28261
82	-	0	-	3.39886
83	-	0	-	3.45466
84	-	0	-	3.45466
85	-	0	-	3.7497
86	-	0	-	4.03233
87	-	0	-	4.03233
88	-	0	-	4.12697
89	-	0	-	4.23617
90	-	0	-	4.23617
91	-	0	-	4.67459
92	-	0	-	4.8108
93	-	0	-	4.8108
94	-	0	-	5.12782
95	-	0	-	5.12782
96	-	0	-	5.65775
97	-	0	-	23.95597
98	-	0	-	24.15594
99	-	0	-	35.80337
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.68032
2	C	0.29235
3	N	-0.33992
4	H	0.24263
5	H	0.24263
6	H	0.24263

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999220205	-	-10.086111563
2	C1 Val(2S)	1.111106853	-	-0.295846882
3	C1 Ryd(4S)	0.000520192	-	0.943923929
4	C1 Ryd(5S)	0.000006477	-	23.377248084
5	C1 Ryd(3S)	0.000003038	-	0.554345215
6	C1 Val(2p)	1.238098051	-	-0.150615232
7	C1 Ryd(3p)	0.000567265	-	0.453502553
8	C1 Ryd(5p)	0.000002004	-	2.390580403
9	C1 Ryd(4p)	0.000001997	-	0.840297842
10	C1 Val(2p)	1.238098060	-	-0.150615225
11	C1 Ryd(3p)	0.000567263	-	0.453502571
12	C1 Ryd(5p)	0.000002004	-	2.390580332
13	C1 Ryd(4p)	0.000001997	-	0.840297757
14	C1 Val(2p)	1.088033043	-	-0.142668359
15	C1 Ryd(3p)	0.000726994	-	0.383229305
16	C1 Ryd(5p)	0.000168807	-	2.341587724
17	C1 Ryd(4p)	0.000054158	-	0.844212830
18	C1 Ryd(4d)	0.000540178	-	2.665356185
19	C1 Ryd(3d)	0.000032012	-	2.156049082
20	C1 Ryd(4d)	0.000410350	-	2.575953801
21	C1 Ryd(3d)	0.000072881	-	2.069965301
22	C1 Ryd(4d)	0.000410350	-	2.575953814
23	C1 Ryd(3d)	0.000072880	-	2.069965326
24	C1 Ryd(4d)	0.000540179	-	2.665356147
25	C1 Ryd(3d)	0.000032011	-	2.156048897
26	C1 Ryd(4d)	0.001014219	-	2.855832109
27	C1 Ryd(3d)	0.000012876	-	2.575215822
28	C2 Cor(1S)	1.999346188	-	-10.086786437
29	C2 Val(2S)	0.849942421	-	-0.125646764
30	C2 Ryd(3S)	0.007574287	-	0.591673091
31	C2 Ryd(4S)	0.000067542	-	5.772267534
32	C2 Ryd(5S)	0.000020625	-	17.099682957
33	C2 Val(2p)	0.915181540	-	-0.104354476
34	C2 Ryd(4p)	0.000945410	-	0.606771220
35	C2 Ryd(3p)	0.000114867	-	0.598417458
36	C2 Ryd(5p)	0.000084906	-	2.269426673
37	C2 Val(2p)	0.915181574	-	-0.104354485
38	C2 Ryd(4p)	0.000945409	-	0.606771165
39	C2 Ryd(3p)	0.000114865	-	0.598418187
40	C2 Ryd(5p)	0.000084906	-	2.269426719
41	C2 Val(2p)	0.997273636	-	0.039886304
42	C2 Ryd(4p)	0.017491334	-	1.230097990
43	C2 Ryd(3p)	0.000604276	-	0.617933995
44	C2 Ryd(5p)	0.000105185	-	2.170168722
45	C2 Ryd(4d)	0.000002613	-	3.027718728
46	C2 Ryd(3d)	0.000070463	-	1.115917698
47	C2 Ryd(4d)	0.000815925	-	3.105548225
48	C2 Ryd(3d)	0.000017178	-	2.164463604
49	C2 Ryd(4d)	0.000815925	-	3.105548222
50	C2 Ryd(3d)	0.000017179	-	2.164463698
51	C2 Ryd(4d)	0.000002613	-	3.027718737
52	C2 Ryd(3d)	0.000070463	-	1.115917751
53	C2 Ryd(4d)	0.000730092	-	3.919313642
54	C2 Ryd(3d)	0.000028347	-	2.508694321
55	N3 Cor(1S)	1.999577252	-	-14.052140515
56	N3 Val(2S)	1.583411787	-	-0.571338358
57	N3 Ryd(3S)	0.004721447	-	1.842170243
58	N3 Ryd(4S)	0.000017373	-	5.722263167
59	N3 Ryd(5S)	0.000000993	-	30.219902288
60	N3 Val(2p)	1.101954297	-	-0.150845162
61	N3 Ryd(3p)	0.000269047	-	0.632503605
62	N3 Ryd(5p)	0.000000478	-	2.909179613
63	N3 Ryd(4p)	0.000029305	-	1.497540376
64	N3 Val(2p)	1.101954279	-	-0.150845167
65	N3 Ryd(3p)	0.000269047	-	0.632503590
66	N3 Ryd(5p)	0.000000478	-	2.909179620
67	N3 Ryd(4p)	0.000029305	-	1.497540607
68	N3 Val(2p)	1.525380473	-	-0.185064880
69	N3 Ryd(3p)	0.002034479	-	0.716320208
70	N3 Ryd(5p)	0.000273255	-	3.988425415
71	N3 Ryd(4p)	0.000052465	-	1.562055753
72	N3 Ryd(3d)	0.000003048	-	1.251487408
73	N3 Ryd(4d)	0.000000380	-	4.553693111
74	N3 Ryd(3d)	0.004816689	-	1.447662418
75	N3 Ryd(4d)	0.000021654	-	4.739327705
76	N3 Ryd(3d)	0.004816688	-	1.447662417
77	N3 Ryd(4d)	0.000021654	-	4.739327705
78	N3 Ryd(3d)	0.000003048	-	1.251487409
79	N3 Ryd(4d)	0.000000380	-	4.553693133
80	N3 Ryd(3d)	0.010232394	-	2.223108967
81	N3 Ryd(4d)	0.000032929	-	4.935540897
82	H4 Val(1S)	0.756079009	-	-0.001390575
83	H4 Ryd(2S)	0.000598947	-	0.554210145
84	H4 Ryd(3S)	0.000092994	-	2.119301121
85	H4 Ryd(2p)	0.000352491	-	2.589449587
86	H4 Ryd(2p)	0.000080441	-	1.773466934
87	H4 Ryd(2p)	0.000165885	-	1.909833468
88	H5 Val(1S)	0.756078994	-	-0.001390550
89	H5 Ryd(2S)	0.000598945	-	0.554210985
90	H5 Ryd(3S)	0.000092993	-	2.119300612
91	H5 Ryd(2p)	0.000148453	-	1.977462602
92	H5 Ryd(2p)	0.000284478	-	2.385453939
93	H5 Ryd(2p)	0.000165885	-	1.909833477
94	H6 Val(1S)	0.756078994	-	-0.001390550
95	H6 Ryd(2S)	0.000598945	-	0.554210985
96	H6 Ryd(3S)	0.000092993	-	2.119300612
97	H6 Ryd(2p)	0.000148453	-	1.977462602
98	H6 Ryd(2p)	0.000284478	-	2.385453939
99	H6 Ryd(2p)	0.000165885	-	1.909833477

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(27.57%)p2.62(72.36%)d0.00(0.07%)	1.009535037	-	-0.147688229
2	BD(1)C2(C1) 2s(52.84%)p0.89(47.13%)d0.00(0.02%)	1.000034086	-	-0.160843634
3	BD(1)C1(H4) 1s(24.15%)p3.14(75.80%)d0.00(0.04%)	1.223066113	-	-0.193181322
4	BD(1)H4(C1) 4s(99.96%)p0.00(0.04%)	0.756416054	-	0.000323353
5	BD(1)C1(H5) 1s(24.15%)p3.14(75.80%)d0.00(0.04%)	1.223066123	-	-0.193181308
6	BD(1)H5(C1) 5s(99.96%)p0.00(0.04%)	0.756416039	-	0.000323377
7	BD(1)C1(H6) 1s(24.15%)p3.14(75.80%)d0.00(0.04%)	1.223066123	-	-0.193181308
8	BD(1)H6(C1) 6s(99.96%)p0.00(0.04%)	0.756416039	-	0.000323377
9	BD(1)C2(N3) 2s(47.36%)p1.11(52.58%)d0.00(0.06%)	0.854460998	-	0.102875620
10	BD(1)N3(C2) 3s(47.16%)p1.11(52.25%)d0.01(0.59%)	1.153365355	-	-0.213090886
11	BD(2)C2(N3) 2s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.916013403	-	-0.104447497
12	BD(2)N3(C2) 3s(0.00%)p1.00(99.57%)d0.00(0.43%)	1.106952215	-	-0.150838543
13	BD(3)C2(N3) 2s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.916013435	-	-0.104447514
14	BD(3)N3(C2) 3s(0.00%)p1.00(99.57%)d0.00(0.43%)	1.106952196	-	-0.150838546
15	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999217281	-	-10.086518879
16	CR(1)C2 s(100.00%)	1.999345823	-	-10.086882935
17	CR(1)N3 s(100.00%)p0.00(0.00%)	1.999572415	-	-14.054086287
18	LP(1)N3 s(52.91%)p0.89(46.92%)d0.00(0.17%)	1.970222565	-	-0.515887796
19	RY*(1)C1 s(0.00%)p1.00(54.47%)d0.84(45.53%)	0.000871420	-	0.952208610
20	RY*(2)C1 s(0.00%)p1.00(54.47%)d0.84(45.53%)	0.000871419	-	0.952209297
21	RY*(3)C1 s(30.94%)p2.22(68.78%)d0.01(0.28%)	0.000454315	-	1.372033774
22	RY*(4)C1 s(16.41%)p4.96(81.40%)d0.13(2.19%)	0.000132994	-	1.951595674
23	RY*(5)C1 s(7.25%)p8.69(62.97%)d4.11(29.78%)	0.000032384	-	1.220913952
24	RY*(6)C1 s(0.00%)p1.00(99.90%)d0.00(0.10%)	0.000000000	-	0.830357733
25	RY*(7)C1 s(96.52%)p0.03(3.31%)d0.00(0.18%)	0.000000009	-	22.391413719
26	RY*(8)C1 s(0.00%)p1.00(99.91%)d0.00(0.09%)	-0.000000000	-	2.402411865
27	RY*(9)C1 s(0.00%)p1.00(99.90%)d0.00(0.10%)	-0.000000000	-	0.829965468
28	RY*(10)C1 s(94.89%)p0.04(3.84%)d0.01(1.28%)	0.000000055	-	0.477066295
29	RY*(11)C1 s(52.50%)p0.86(44.96%)d0.05(2.54%)	0.000000279	-	1.699401242
30	RY*(12)C1 s(0.00%)p1.00(99.91%)d0.00(0.09%)	-0.000000000	-	2.403532337
31	RY*(13)C1 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000000000	-	2.653565792
32	RY*(14)C1 s(0.00%)p1.00(5.11%)d18.56(94.89%)	-0.000000000	-	2.071462489
33	RY*(15)C1 s(0.00%)p1.00(40.15%)d1.49(59.85%)	-0.000000000	-	1.819195667
34	RY*(16)C1 s(0.00%)p1.00(3.91%)d24.61(96.09%)	-0.000000000	-	2.378473602
35	RY*(17)C1 s(0.00%)p1.00(36.91%)d1.71(63.09%)	-0.000000000	-	1.875994529
36	RY*(18)C1 s(0.00%)p1.00(3.67%)d26.23(96.33%)	-0.000000000	-	2.364784287
37	RY*(19)C1 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000000000	-	2.661080860
38	RY*(20)C1 s(0.00%)p1.00(1.63%)d60.17(98.37%)	-0.000000000	-	2.105544792
39	RY*(21)C1 s(0.98%)p29.20(28.50%)d72.25(70.52%)	0.000001223	-	2.102215913
40	RY*(22)C1 s(0.50%)p12.81(6.37%)d99.99(93.13%)	0.000001570	-	2.651470918
41	RY*(1)C2 s(19.96%)p4.01(79.96%)d0.00(0.08%)	0.018806989	-	1.010433044
42	RY*(2)C2 s(0.00%)p1.00(64.06%)d0.56(35.94%)	0.001219498	-	1.184592084
43	RY*(3)C2 s(0.00%)p1.00(64.06%)d0.56(35.94%)	0.001219500	-	1.184590836
44	RY*(4)C2 s(62.27%)p0.54(33.60%)d0.07(4.13%)	0.000473396	-	1.703596448
45	RY*(5)C2 s(9.78%)p6.51(63.68%)d2.72(26.54%)	0.000041653	-	1.434331589
46	RY*(6)C2 s(20.23%)p1.00(20.29%)d2.94(59.47%)	0.000013776	-	5.566645739
47	RY*(7)C2 s(86.30%)p0.11(9.76%)d0.05(3.93%)	0.000000697	-	14.317230710
48	RY*(8)C2 s(0.00%)p1.00(99.86%)d0.00(0.14%)	0.000000000	-	0.561301204
49	RY*(9)C2 s(0.00%)p1.00(97.28%)d0.03(2.72%)	-0.000000000	-	2.467329076
50	RY*(10)C2 s(95.35%)p0.04(3.64%)d0.01(1.01%)	0.000005835	-	5.071301694
51	RY*(11)C2 s(1.43%)p55.25(79.11%)d13.59(19.46%)	0.000000341	-	2.282581101
52	RY*(12)C2 s(0.00%)p1.00(99.85%)d0.00(0.15%)	0.000000000	-	0.561302128
53	RY*(13)C2 s(0.00%)p1.00(0.14%)d99.99(99.86%)	-0.000000000	-	3.038700597
54	RY*(14)C2 s(0.00%)p1.00(9.44%)d9.59(90.56%)	0.000000000	-	1.066696833
55	RY*(15)C2 s(0.00%)p1.00(33.81%)d1.96(66.19%)	-0.000000000	-	2.259731949
56	RY*(16)C2 s(0.00%)p1.00(0.73%)d99.99(99.27%)	-0.000000000	-	2.245293176
57	RY*(17)C2 s(0.00%)p1.00(28.64%)d2.49(71.36%)	0.000000000	-	2.330187613
58	RY*(18)C2 s(0.00%)p1.00(0.64%)d99.99(99.36%)	0.000000000	-	2.239550040
59	RY*(19)C2 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.000000000	-	3.023066907
60	RY*(20)C2 s(0.00%)p1.00(4.16%)d23.01(95.84%)	-0.000000000	-	1.148489372
61	RY*(21)C2 s(0.00%)p1.00(97.28%)d0.03(2.72%)	-0.000000000	-	2.465882322
62	RY*(22)C2 s(4.47%)p2.29(10.25%)d19.07(85.28%)	0.000000341	-	2.496015980
63	RY*(1)N3 s(84.49%)p0.14(12.23%)d0.04(3.27%)	0.002238808	-	1.999437683
64	RY*(2)N3 s(1.53%)p50.09(76.83%)d14.11(21.64%)	0.000295028	-	0.821837806
65	RY*(3)N3 s(0.00%)p1.00(72.43%)d0.38(27.57%)	0.000142683	-	1.056873004
66	RY*(4)N3 s(0.00%)p1.00(72.43%)d0.38(27.57%)	0.000142682	-	1.056873526
67	RY*(5)N3 s(8.26%)p4.39(36.29%)d6.71(55.45%)	0.000039169	-	2.308685835
68	RY*(6)N3 s(0.00%)p1.00(96.16%)d0.04(3.84%)	0.000000000	-	1.642995842
69	RY*(7)N3 s(99.09%)p0.00(0.17%)d0.01(0.74%)	0.000000061	-	30.533566038
70	RY*(8)N3 s(0.00%)p1.00(99.99%)d0.00(0.01%)	-0.000000000	-	2.937079741
71	RY*(9)N3 s(0.00%)p1.00(96.16%)d0.04(3.84%)	-0.000000000	-	1.642995343
72	RY*(10)N3 s(91.15%)p0.01(0.71%)d0.09(8.13%)	0.000000482	-	5.739328331
73	RY*(11)N3 s(14.94%)p5.12(76.42%)d0.58(8.64%)	0.000000243	-	3.033089672
74	RY*(12)N3 s(0.22%)p99.99(96.12%)d16.52(3.65%)	0.000000469	-	1.643910375
75	RY*(13)N3 s(0.00%)p1.00(1.28%)d77.33(98.72%)	0.000000000	-	1.248824622
76	RY*(14)N3 s(0.00%)p1.00(0.15%)d99.99(99.85%)	0.000000000	-	4.557416749
77	RY*(15)N3 s(0.00%)p1.00(15.11%)d5.62(84.89%)	-0.000000000	-	1.261441685
78	RY*(16)N3 s(0.00%)p1.00(15.31%)d5.53(84.69%)	-0.000000000	-	4.326754210
79	RY*(17)N3 s(0.00%)p1.00(15.11%)d5.62(84.89%)	-0.000000000	-	1.261436788
80	RY*(18)N3 s(0.00%)p1.00(15.31%)d5.53(84.69%)	-0.000000000	-	4.326761591
81	RY*(19)N3 s(0.00%)p1.00(1.28%)d77.31(98.72%)	0.000000000	-	1.248825059
82	RY*(20)N3 s(0.00%)p1.00(0.15%)d99.99(99.85%)	0.000000000	-	4.557418104
83	RY*(21)N3 s(0.00%)p1.00(99.99%)d0.00(0.01%)	-0.000000000	-	2.937079213
84	RY*(22)N3 s(0.24%)p8.68(2.06%)d99.99(97.71%)	0.000000250	-	5.104452414
85	RY*(1)H4 s(91.45%)p0.09(8.55%)	0.000647166	-	0.678415445
86	RY*(2)H4 s(32.86%)p2.04(67.14%)	0.000125057	-	1.727846448
87	RY*(3)H4 s(0.00%)p1.00(100.00%)	0.000080441	-	1.773466934
88	RY*(4)H4 s(71.82%)p0.39(28.18%)	0.000083002	-	2.074786301
89	RY*(5)H4 s(3.91%)p24.56(96.09%)	0.000018045	-	2.690032197
90	RY*(1)H5 s(91.45%)p0.09(8.55%)	0.000647164	-	0.678416578
91	RY*(2)H5 s(32.86%)p2.04(67.14%)	0.000125057	-	1.727845746
92	RY*(3)H5 s(4.92%)p19.31(95.08%)	0.000080616	-	1.794120472
93	RY*(4)H5 s(66.89%)p0.49(33.11%)	0.000082827	-	2.054132858
94	RY*(5)H5 s(3.91%)p24.56(96.09%)	0.000018045	-	2.690032033
95	RY*(1)H6 s(91.45%)p0.09(8.55%)	0.000647164	-	0.678416578
96	RY*(2)H6 s(32.86%)p2.04(67.14%)	0.000125057	-	1.727845746
97	RY*(3)H6 s(4.92%)p19.31(95.08%)	0.000080616	-	1.794120472
98	RY*(4)H6 s(66.89%)p0.49(33.11%)	0.000082827	-	2.054132859
99	RY*(5)H6 s(3.91%)p24.56(96.09%)	0.000018045	-	2.690032033

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	1457, 1458	1.993486064	-	-0.735821668
2	BD(1)C1-H4	1459, 1460	1.971180299	-	-0.550311811
3	BD(1)C1-H5	1461, 1462	1.971180296	-	-0.550311800
4	BD(1)C1-H6	1463, 1464	1.971180296	-	-0.550311800
5	BD(1)C2-N3	1465, 1466	1.996954790	-	-1.067845251
6	BD(2)C2-N3	1467, 1468	1.986958880	-	-0.351752996
7	BD(3)C2-N3	1469, 1470	1.986958882	-	-0.351753003
8	CR(1)C1	1471	1.999217281	-	-10.086518879
9	CR(1)C2	1472	1.999345823	-	-10.086882935
10	CR(1)N3	1473	1.999572414	-	-14.054086279
11	LP(1)N3	1474	1.970222564	-	-0.515887796
12	RY*(1)C1	1475	0.000871420	-	0.952208610
13	RY*(2)C1	1476	0.000871419	-	0.952209297
14	RY*(3)C1	1477	0.000454315	-	1.372033774
15	RY*(4)C1	1478	0.000132994	-	1.951595674
16	RY*(5)C1	1479	0.000032384	-	1.220913952
17	RY*(6)C1	1480	-0.000000000	-	0.830357733
18	RY*(7)C1	1481	0.000000009	-	22.391413719
19	RY*(8)C1	1482	-0.000000000	-	2.402411865
20	RY*(9)C1	1483	-0.000000000	-	0.829965468
21	RY*(10)C1	1484	0.000000055	-	0.477066295
22	RY*(11)C1	1485	0.000000279	-	1.699401242
23	RY*(12)C1	1486	-0.000000000	-	2.403532337
24	RY*(13)C1	1487	0.000000000	-	2.653565792
25	RY*(14)C1	1488	-0.000000000	-	2.071462489
26	RY*(15)C1	1489	-0.000000000	-	1.819195667
27	RY*(16)C1	1490	-0.000000000	-	2.378473602
28	RY*(17)C1	1491	-0.000000000	-	1.875994529
29	RY*(18)C1	1492	-0.000000000	-	2.364784287
30	RY*(19)C1	1493	0.000000000	-	2.661080860
31	RY*(20)C1	1494	-0.000000000	-	2.105544792
32	RY*(21)C1	1495	0.000001223	-	2.102215913
33	RY*(22)C1	1496	0.000001570	-	2.651470918
34	RY*(1)C2	1497	0.018806989	-	1.010433044
35	RY*(2)C2	1498	0.001219498	-	1.184592084
36	RY*(3)C2	1499	0.001219500	-	1.184590836
37	RY*(4)C2	1500	0.000473396	-	1.703596448
38	RY*(5)C2	1501	0.000041653	-	1.434331589
39	RY*(6)C2	1502	0.000013776	-	5.566645739
40	RY*(7)C2	1503	0.000000697	-	14.317230710
41	RY*(8)C2	1504	0.000000000	-	0.561301204
42	RY*(9)C2	1505	-0.000000000	-	2.467329076
43	RY*(10)C2	1506	0.000005835	-	5.071301694
44	RY*(11)C2	1507	0.000000341	-	2.282581101
45	RY*(12)C2	1508	0.000000000	-	0.561302128
46	RY*(13)C2	1509	-0.000000000	-	3.038700597
47	RY*(14)C2	1510	-0.000000000	-	1.066696833
48	RY*(15)C2	1511	-0.000000000	-	2.259731949
49	RY*(16)C2	1512	-0.000000000	-	2.245293176
50	RY*(17)C2	1513	-0.000000000	-	2.330187613
51	RY*(18)C2	1514	0.000000000	-	2.239550040
52	RY*(19)C2	1515	0.000000000	-	3.023066907
53	RY*(20)C2	1516	-0.000000000	-	1.148489372
54	RY*(21)C2	1517	-0.000000000	-	2.465882322
55	RY*(22)C2	1518	0.000000341	-	2.496015980
56	RY*(1)N3	1519	0.002238808	-	1.999437683
57	RY*(2)N3	1520	0.000295028	-	0.821837806
58	RY*(3)N3	1521	0.000142683	-	1.056873004
59	RY*(4)N3	1522	0.000142682	-	1.056873526
60	RY*(5)N3	1523	0.000039169	-	2.308685835
61	RY*(6)N3	1524	0.000000000	-	1.642995842
62	RY*(7)N3	1525	0.000000061	-	30.533566038
63	RY*(8)N3	1526	-0.000000000	-	2.937079741
64	RY*(9)N3	1527	-0.000000000	-	1.642995343
65	RY*(10)N3	1528	0.000000482	-	5.739328331
66	RY*(11)N3	1529	0.000000243	-	3.033089672
67	RY*(12)N3	1530	0.000000469	-	1.643910375
68	RY*(13)N3	1531	0.000000000	-	1.248824622
69	RY*(14)N3	1532	-0.000000000	-	4.557416749
70	RY*(15)N3	1533	-0.000000000	-	1.261441685
71	RY*(16)N3	1534	-0.000000000	-	4.326754210
72	RY*(17)N3	1535	0.000000000	-	1.261436788
73	RY*(18)N3	1536	-0.000000000	-	4.326761591
74	RY*(19)N3	1537	0.000000000	-	1.248825059
75	RY*(20)N3	1538	0.000000000	-	4.557418104
76	RY*(21)N3	1539	-0.000000000	-	2.937079213
77	RY*(22)N3	1540	0.000000250	-	5.104452414
78	RY*(1)H4	1541	0.000647166	-	0.678415445
79	RY*(2)H4	1542	0.000125057	-	1.727846448
80	RY*(3)H4	1543	0.000080441	-	1.773466934
81	RY*(4)H4	1544	0.000083002	-	2.074786301
82	RY*(5)H4	1545	0.000018045	-	2.690032197
83	RY*(1)H5	1546	0.000647164	-	0.678416578
84	RY*(2)H5	1547	0.000125057	-	1.727845746
85	RY*(3)H5	1548	0.000080616	-	1.794120472
86	RY*(4)H5	1549	0.000082827	-	2.054132858
87	RY*(5)H5	1550	0.000018045	-	2.690032033
88	RY*(1)H6	1551	0.000647164	-	0.678416578
89	RY*(2)H6	1552	0.000125057	-	1.727845746
90	RY*(3)H6	1553	0.000080616	-	1.794120472
91	RY*(4)H6	1554	0.000082827	-	2.054132859
92	RY*(5)H6	1555	0.000018045	-	2.690032033
93	BD*(1)C1-C2		0.016083058	-	0.427289806
94	BD*(1)C1-H4		0.008301867	-	0.357453842
95	BD*(1)C1-H5		0.008301866	-	0.357453869
96	BD*(1)C1-H6		0.008301866	-	0.357453869
97	BD*(1)C2-N3		0.010871563	-	0.957629985
98	BD*(2)C2-N3		0.036006738	-	0.096466956
99	BD*(3)C2-N3		0.036006749	-	0.096466943

The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman