WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C2H7N
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-135.224238096 Hartree
Dipole Moment	1.3553 Debye
Server	class (389471)
CPU time	90.5 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	32.1198747	1.07140369422
b	8.6846120	0.28968747439
c	7.7724202	0.25926003115

Atom	Symbol	Charge
1	C	-0.390624
2	C	-0.068381
3	N	-0.472886
4	H	0.202298
5	H	0.113341
6	H	0.108062
7	H	0.108062
8	H	0.098915
9	H	0.098915
10	H	0.202298

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-14.29268
2	-	2	-	-10.19222
3	-	2	-	-10.15998
4	-	2	-	-0.88272
5	-	2	-	-0.73215
6	-	2	-	-0.61385
7	-	2	-	-0.50138
8	-	2	-	-0.44377
9	-	2	-	-0.41708
10	-	2	-	-0.41075
11	-	2	-	-0.36594
12	-	2	-	-0.34398
13	-	2	-	-0.24384
14	-	0	-	0.00148
15	-	0	-	0.02754
16	-	0	-	0.03324
17	-	0	-	0.03752
18	-	0	-	0.07042
19	-	0	-	0.07787
20	-	0	-	0.08165
21	-	0	-	0.09136
22	-	0	-	0.11527
23	-	0	-	0.1296
24	-	0	-	0.14713
25	-	0	-	0.16399
26	-	0	-	0.1828
27	-	0	-	0.18407
28	-	0	-	0.19461
29	-	0	-	0.21248
30	-	0	-	0.21776
31	-	0	-	0.23663
32	-	0	-	0.24273
33	-	0	-	0.26766
34	-	0	-	0.30364
35	-	0	-	0.38771
36	-	0	-	0.42163
37	-	0	-	0.44249
38	-	0	-	0.46049
39	-	0	-	0.48409
40	-	0	-	0.52912
41	-	0	-	0.54715
42	-	0	-	0.58421
43	-	0	-	0.58421
44	-	0	-	0.60807
45	-	0	-	0.62295
46	-	0	-	0.65195
47	-	0	-	0.67317
48	-	0	-	0.70188
49	-	0	-	0.70876
50	-	0	-	0.74868
51	-	0	-	0.76723
52	-	0	-	0.80168
53	-	0	-	0.81795
54	-	0	-	0.90504
55	-	0	-	0.91221
56	-	0	-	0.95242
57	-	0	-	1.04718
58	-	0	-	1.05416
59	-	0	-	1.10528
60	-	0	-	1.1554
61	-	0	-	1.19466
62	-	0	-	1.24511
63	-	0	-	1.26099
64	-	0	-	1.35407
65	-	0	-	1.36581
66	-	0	-	1.43838
67	-	0	-	1.48834
68	-	0	-	1.50664
69	-	0	-	1.617
70	-	0	-	1.68886
71	-	0	-	1.70681
72	-	0	-	1.72898
73	-	0	-	1.7855
74	-	0	-	1.83856
75	-	0	-	1.89861
76	-	0	-	1.93987
77	-	0	-	1.9917
78	-	0	-	2.13679
79	-	0	-	2.18186
80	-	0	-	2.18193
81	-	0	-	2.25482
82	-	0	-	2.32384
83	-	0	-	2.33234
84	-	0	-	2.35625
85	-	0	-	2.36175
86	-	0	-	2.41673
87	-	0	-	2.43849
88	-	0	-	2.53483
89	-	0	-	2.58301
90	-	0	-	2.64019
91	-	0	-	2.66882
92	-	0	-	2.7032
93	-	0	-	2.74204
94	-	0	-	2.75014
95	-	0	-	2.78976
96	-	0	-	2.8751
97	-	0	-	3.10756
98	-	0	-	3.24655
99	-	0	-	3.24936
100	-	0	-	3.32116
101	-	0	-	3.38488
102	-	0	-	3.38509
103	-	0	-	3.44325
104	-	0	-	3.48683
105	-	0	-	3.50834
106	-	0	-	3.54746
107	-	0	-	3.58099
108	-	0	-	3.65522
109	-	0	-	4.11523
110	-	0	-	4.21705
111	-	0	-	4.24289
112	-	0	-	4.24383
113	-	0	-	4.43708
114	-	0	-	4.75441
115	-	0	-	4.87358
116	-	0	-	4.98049
117	-	0	-	5.07259
118	-	0	-	5.09448
119	-	0	-	5.22607
120	-	0	-	5.2842
121	-	0	-	23.89497
122	-	0	-	24.00835
123	-	0	-	35.62478
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.59093
2	C	-0.18854
3	N	-0.84696
4	H	0.34550
5	H	0.19890
6	H	0.18985
7	H	0.18985
8	H	0.17841
9	H	0.17841
10	H	0.34550

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999372842	-	-10.020055636
2	C1 Val(2S)	1.099373533	-	-0.256652307
3	C1 Ryd(3S)	0.002142316	-	0.498908891
4	C1 Ryd(4S)	0.000308475	-	0.834812006
5	C1 Ryd(5S)	0.000000989	-	23.401674680
6	C1 Val(2p)	1.124950767	-	-0.090671021
7	C1 Ryd(4p)	0.002076528	-	0.512316362
8	C1 Ryd(3p)	0.000279183	-	0.330471882
9	C1 Ryd(5p)	0.000079216	-	3.087759718
10	C1 Val(2p)	1.157388741	-	-0.087422231
11	C1 Ryd(4p)	0.000967003	-	0.508750557
12	C1 Ryd(3p)	0.000204881	-	0.333345828
13	C1 Ryd(5p)	0.000062772	-	3.085070006
14	C1 Val(2p)	1.198391900	-	-0.089285729
15	C1 Ryd(4p)	0.000440795	-	0.506533884
16	C1 Ryd(3p)	0.000125407	-	0.313177861
17	C1 Ryd(5p)	0.000009414	-	3.084851307
18	C1 Ryd(3d)	0.001260818	-	2.026968977
19	C1 Ryd(4d)	0.000057317	-	2.943618986
20	C1 Ryd(3d)	0.000069433	-	1.665882495
21	C1 Ryd(4d)	0.000070263	-	2.582836793
22	C1 Ryd(3d)	0.001651741	-	1.972338577
23	C1 Ryd(4d)	0.000011861	-	2.906542248
24	C1 Ryd(3d)	0.000417092	-	1.764291101
25	C1 Ryd(4d)	0.000113301	-	2.669448752
26	C1 Ryd(3d)	0.001086952	-	1.890032936
27	C1 Ryd(4d)	0.000018663	-	2.823310247
28	C2 Cor(1S)	1.999385424	-	-10.061014847
29	C2 Val(2S)	1.010951525	-	-0.234574024
30	C2 Ryd(3S)	0.004214321	-	0.735537166
31	C2 Ryd(4S)	0.000437041	-	0.874970060
32	C2 Ryd(5S)	0.000001263	-	23.078182630
33	C2 Val(2p)	0.900229846	-	-0.065476164
34	C2 Ryd(3p)	0.004975714	-	0.602034851
35	C2 Ryd(4p)	0.000597252	-	0.804782013
36	C2 Ryd(5p)	0.000184164	-	2.611683847
37	C2 Val(2p)	1.068299141	-	-0.084875665
38	C2 Ryd(3p)	0.000736395	-	0.533708081
39	C2 Ryd(4p)	0.000189154	-	0.726617184
40	C2 Ryd(5p)	0.000127402	-	2.593101676
41	C2 Val(2p)	1.189615855	-	-0.087640801
42	C2 Ryd(3p)	0.002582096	-	0.587395242
43	C2 Ryd(4p)	0.000101292	-	0.642342337
44	C2 Ryd(5p)	0.000031686	-	2.755003760
45	C2 Ryd(3d)	0.001523952	-	2.117872083
46	C2 Ryd(4d)	0.000108605	-	3.022015419
47	C2 Ryd(3d)	0.000067908	-	1.845654525
48	C2 Ryd(4d)	0.000124636	-	2.487522041
49	C2 Ryd(3d)	0.001529408	-	2.066973020
50	C2 Ryd(4d)	0.000016412	-	2.900725644
51	C2 Ryd(3d)	0.000739382	-	1.958261978
52	C2 Ryd(4d)	0.000207971	-	2.766517766
53	C2 Ryd(3d)	0.001435185	-	2.007104142
54	C2 Ryd(4d)	0.000126782	-	2.798480453
55	N3 Cor(1S)	1.999559907	-	-14.122809167
56	N3 Val(2S)	1.412658406	-	-0.567690344
57	N3 Ryd(3S)	0.000777652	-	0.528991845
58	N3 Ryd(4S)	0.000076507	-	1.320059054
59	N3 Ryd(5S)	0.000000991	-	35.380321027
60	N3 Val(2p)	1.533866991	-	-0.207445607
61	N3 Ryd(3p)	0.006250353	-	0.465676901
62	N3 Ryd(4p)	0.000630396	-	0.635018111
63	N3 Ryd(5p)	0.000036738	-	4.134578161
64	N3 Val(2p)	1.534151961	-	-0.190687506
65	N3 Ryd(3p)	0.005769347	-	0.493781193
66	N3 Ryd(4p)	0.000106560	-	0.582004267
67	N3 Ryd(5p)	0.000050606	-	4.176454283
68	N3 Val(2p)	1.336893887	-	-0.173867573
69	N3 Ryd(3p)	0.002021937	-	0.511072687
70	N3 Ryd(4p)	0.000074467	-	0.553509945
71	N3 Ryd(5p)	0.000019270	-	4.423236004
72	N3 Ryd(3d)	0.003631527	-	1.444838069
73	N3 Ryd(4d)	0.000074908	-	4.950968934
74	N3 Ryd(3d)	0.000716055	-	1.269791753
75	N3 Ryd(4d)	0.000087671	-	4.894663904
76	N3 Ryd(3d)	0.004410991	-	1.676022949
77	N3 Ryd(4d)	0.000080401	-	5.090839377
78	N3 Ryd(3d)	0.003084881	-	1.433188372
79	N3 Ryd(4d)	0.000047740	-	4.966658595
80	N3 Ryd(3d)	0.001832428	-	1.386356064
81	N3 Ryd(4d)	0.000046674	-	4.918282345
82	H4 Val(1S)	0.652456169	-	0.088527727
83	H4 Ryd(2S)	0.000976979	-	0.709491770
84	H4 Ryd(3S)	0.000160748	-	2.181663906
85	H4 Ryd(2p)	0.000344900	-	2.031051210
86	H4 Ryd(2p)	0.000359458	-	2.244301542
87	H4 Ryd(2p)	0.000196768	-	2.565574810
88	H5 Val(1S)	0.799466728	-	0.031440513
89	H5 Ryd(2S)	0.001049379	-	0.729754027
90	H5 Ryd(3S)	0.000088837	-	2.023097281
91	H5 Ryd(2p)	0.000239825	-	2.630625472
92	H5 Ryd(2p)	0.000138507	-	2.235237252
93	H5 Ryd(2p)	0.000116901	-	1.938465238
94	H6 Val(1S)	0.808242687	-	0.028838701
95	H6 Ryd(2S)	0.001287358	-	0.753014729
96	H6 Ryd(3S)	0.000101767	-	2.001776828
97	H6 Ryd(2p)	0.000121315	-	2.022113624
98	H6 Ryd(2p)	0.000182153	-	2.269636475
99	H6 Ryd(2p)	0.000214417	-	2.503834410
100	H7 Val(1S)	0.808242687	-	0.028838701
101	H7 Ryd(2S)	0.001287358	-	0.753014729
102	H7 Ryd(3S)	0.000101767	-	2.001776828
103	H7 Ryd(2p)	0.000121315	-	2.022113624
104	H7 Ryd(2p)	0.000182153	-	2.269636475
105	H7 Ryd(2p)	0.000214417	-	2.503834410
106	H8 Val(1S)	0.819543009	-	0.025501032
107	H8 Ryd(2S)	0.001398432	-	0.614985148
108	H8 Ryd(3S)	0.000097263	-	2.198588518
109	H8 Ryd(2p)	0.000092459	-	2.184861745
110	H8 Ryd(2p)	0.000233660	-	2.372991611
111	H8 Ryd(2p)	0.000224734	-	2.532485802
112	H9 Val(1S)	0.819543009	-	0.025501032
113	H9 Ryd(2S)	0.001398432	-	0.614985148
114	H9 Ryd(3S)	0.000097263	-	2.198588518
115	H9 Ryd(2p)	0.000092459	-	2.184861745
116	H9 Ryd(2p)	0.000233660	-	2.372991611
117	H9 Ryd(2p)	0.000224734	-	2.532485802
118	H10 Val(1S)	0.652456169	-	0.088527727
119	H10 Ryd(2S)	0.000976979	-	0.709491770
120	H10 Ryd(3S)	0.000160748	-	2.181663906
121	H10 Ryd(2p)	0.000344900	-	2.031051210
122	H10 Ryd(2p)	0.000359458	-	2.244301542
123	H10 Ryd(2p)	0.000196768	-	2.565574810

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(29.58%)p2.38(70.33%)d0.00(0.09%)	1.012462913	-	-0.110781877
2	BD(1)C2(C1) 2s(30.20%)p2.31(69.71%)d0.00(0.09%)	1.004766150	-	-0.116816531
3	BD(1)C1(H5) 1s(23.51%)p3.25(76.40%)d0.00(0.09%)	1.194360010	-	-0.132431577
4	BD(1)H5(C1) 5s(99.97%)p0.00(0.03%)	0.799692862	-	0.033280244
5	BD(1)C1(H6) 1s(23.49%)p3.25(76.42%)d0.00(0.09%)	1.189923954	-	-0.133345384
6	BD(1)H6(C1) 6s(99.97%)p0.00(0.03%)	0.808476670	-	0.030770724
7	BD(1)C1(H7) 1s(23.49%)p3.25(76.42%)d0.00(0.09%)	1.189923954	-	-0.133345384
8	BD(1)H7(C1) 7s(99.97%)p0.00(0.03%)	0.808476670	-	0.030770724
9	BD(1)C2(N3) 2s(25.10%)p2.98(74.80%)d0.00(0.09%)	0.815922048	-	-0.080738885
10	BD(1)N3(C2) 3s(33.03%)p2.02(66.73%)d0.01(0.24%)	1.191031563	-	-0.281700666
11	BD(1)C2(H8) 2s(22.51%)p3.44(77.38%)d0.00(0.11%)	1.179399974	-	-0.126989111
12	BD(1)H8(C2) 8s(99.96%)p0.00(0.04%)	0.819833161	-	0.028121484
13	BD(1)C2(H9) 2s(22.51%)p3.44(77.38%)d0.00(0.11%)	1.179399974	-	-0.126989111
14	BD(1)H9(C2) 9s(99.96%)p0.00(0.04%)	0.819833161	-	0.028121484
15	BD(1)N3(H4) 3s(23.84%)p3.18(75.90%)d0.01(0.26%)	1.346213266	-	-0.271074017
16	BD(1)H4(N3) 4s(99.96%)p0.00(0.04%)	0.652685298	-	0.092605696
17	BD(1)N3(H10) 3s(23.84%)p3.18(75.90%)d0.01(0.26%)	1.346213266	-	-0.271074017
18	BD(1)H10(N3) 10s(99.96%)p0.00(0.04%)	0.652685298	-	0.092605696
19	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999371015	-	-10.019957931
20	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999382423	-	-10.060937947
21	CR(1)N3 s(100.00%)p0.00(0.00%)	1.999558558	-	-14.122950903
22	LP(1)N3 s(19.14%)p4.21(80.66%)d0.01(0.20%)	1.959384973	-	-0.307067586
23	RY*(1)C1 s(33.64%)p1.85(62.11%)d0.13(4.25%)	0.002972032	-	0.691074536
24	RY*(2)C1 s(46.54%)p0.61(28.30%)d0.54(25.16%)	0.000624026	-	0.907894111
25	RY*(3)C1 s(0.00%)p1.00(71.43%)d0.40(28.57%)	0.000623255	-	1.180836514
26	RY*(4)C1 s(2.46%)p28.81(71.01%)d10.76(26.52%)	0.000369903	-	1.195864833
27	RY*(5)C1 s(18.85%)p3.35(63.13%)d0.96(18.02%)	0.000156423	-	0.876301092
28	RY*(6)C1 s(0.00%)p1.00(6.90%)d13.49(93.10%)	0.000083109	-	1.211388696
29	RY*(7)C1 s(2.72%)p32.44(88.09%)d3.38(9.19%)	0.000057398	-	1.190193402
30	RY*(8)C1 s(49.63%)p0.95(47.27%)d0.06(3.11%)	0.000001237	-	0.699729699
31	RY*(9)C1 s(6.10%)p15.25(93.07%)d0.13(0.82%)	0.000000073	-	2.258167272
32	RY*(10)C1 s(5.63%)p16.46(92.61%)d0.31(1.76%)	0.000000998	-	2.442383976
33	RY*(11)C1 s(0.00%)p1.00(98.98%)d0.01(1.02%)	0.000000000	-	0.230640943
34	RY*(12)C1 s(0.00%)p1.00(91.44%)d0.09(8.56%)	-0.000000000	-	2.896781327
35	RY*(13)C1 s(7.51%)p1.24(9.34%)d11.06(83.14%)	0.000000651	-	1.874320030
36	RY*(14)C1 s(6.69%)p0.94(6.31%)d13.00(87.00%)	0.000000786	-	2.702233393
37	RY*(15)C1 s(99.25%)p0.01(0.63%)d0.00(0.13%)	0.000000004	-	23.215021323
38	RY*(16)C1 s(0.00%)p1.00(11.31%)d7.85(88.69%)	0.000000000	-	3.098609212
39	RY*(17)C1 s(0.00%)p1.00(18.51%)d4.40(81.49%)	-0.000000000	-	1.709843025
40	RY*(18)C1 s(0.00%)p1.00(1.58%)d62.35(98.42%)	-0.000000000	-	2.701684564
41	RY*(19)C1 s(18.70%)p1.43(26.81%)d2.91(54.49%)	0.000000034	-	1.224235129
42	RY*(20)C1 s(1.15%)p2.58(2.98%)d83.09(95.87%)	0.000000067	-	2.912693399
43	RY*(21)C1 s(0.98%)p5.43(5.35%)d95.11(93.67%)	0.000000061	-	1.741631913
44	RY*(22)C1 s(0.07%)p47.37(3.29%)d99.99(96.64%)	0.000000303	-	2.767190934
45	RY*(1)C2 s(1.47%)p58.02(85.05%)d9.20(13.48%)	0.003538355	-	0.835891196
46	RY*(2)C2 s(31.64%)p1.02(32.27%)d1.14(36.10%)	0.002382273	-	1.218881069
47	RY*(3)C2 s(0.00%)p1.00(86.71%)d0.15(13.29%)	0.002131631	-	0.792906075
48	RY*(4)C2 s(7.55%)p7.62(57.48%)d4.63(34.98%)	0.000717038	-	1.109241204
49	RY*(5)C2 s(53.87%)p0.64(34.61%)d0.21(11.52%)	0.000508254	-	1.629203452
50	RY*(6)C2 s(58.94%)p0.66(38.98%)d0.04(2.08%)	0.000178968	-	0.865481022
51	RY*(7)C2 s(0.00%)p1.00(2.09%)d46.80(97.91%)	0.000176761	-	3.315979007
52	RY*(8)C2 s(0.25%)p99.99(34.13%)d99.99(65.63%)	0.000032742	-	2.488404146
53	RY*(9)C2 s(13.27%)p6.27(83.22%)d0.26(3.51%)	0.000000094	-	2.077229813
54	RY*(10)C2 s(2.28%)p42.25(96.45%)d0.56(1.27%)	0.000000117	-	2.492976706
55	RY*(11)C2 s(0.00%)p1.00(94.06%)d0.06(5.94%)	0.000000000	-	0.723014128
56	RY*(12)C2 s(0.00%)p1.00(99.81%)d0.00(0.19%)	0.000000000	-	2.765163625
57	RY*(13)C2 s(99.68%)p0.00(0.16%)d0.00(0.15%)	0.000000000	-	23.011108260
58	RY*(14)C2 s(0.34%)p41.41(13.89%)d99.99(85.78%)	0.000000378	-	2.367796558
59	RY*(15)C2 s(0.00%)p1.00(4.41%)d21.69(95.59%)	0.000000000	-	0.940603191
60	RY*(16)C2 s(1.42%)p65.81(93.54%)d3.55(5.04%)	0.000001926	-	0.708739439
61	RY*(17)C2 s(0.00%)p1.00(12.44%)d7.04(87.56%)	0.000000000	-	1.905049087
62	RY*(18)C2 s(0.00%)p1.00(0.60%)d99.99(99.40%)	0.000000000	-	2.842056087
63	RY*(19)C2 s(13.87%)p1.40(19.39%)d4.81(66.74%)	0.000000452	-	1.573540180
64	RY*(20)C2 s(4.52%)p1.37(6.20%)d19.75(89.27%)	0.000000121	-	2.102031231
65	RY*(21)C2 s(6.95%)p0.46(3.21%)d12.93(89.84%)	0.000000117	-	2.000210539
66	RY*(22)C2 s(3.64%)p0.56(2.03%)d25.91(94.33%)	0.000000015	-	2.729869986
67	RY*(1)N3 s(3.80%)p24.77(94.07%)d0.56(2.13%)	0.003406516	-	0.678798598
68	RY*(2)N3 s(0.00%)p1.00(69.03%)d0.45(30.97%)	0.000466602	-	1.956943461
69	RY*(3)N3 s(74.63%)p0.29(21.80%)d0.05(3.57%)	0.000331507	-	1.241793352
70	RY*(4)N3 s(3.74%)p10.11(37.82%)d15.62(58.44%)	0.000157057	-	1.309633204
71	RY*(5)N3 s(8.82%)p6.67(58.84%)d3.67(32.34%)	0.000113838	-	1.059775632
72	RY*(6)N3 s(0.00%)p1.00(4.04%)d23.75(95.96%)	0.000043155	-	1.261926415
73	RY*(7)N3 s(0.98%)p63.34(62.15%)d37.58(36.87%)	0.000011703	-	1.910690820
74	RY*(8)N3 s(2.25%)p13.83(31.10%)d29.63(66.65%)	0.000021215	-	1.692772379
75	RY*(9)N3 s(4.95%)p14.39(71.23%)d4.81(23.82%)	0.000000010	-	3.016061973
76	RY*(10)N3 s(80.94%)p0.21(17.07%)d0.02(1.99%)	0.000003567	-	1.064271717
77	RY*(11)N3 s(0.00%)p1.00(98.26%)d0.02(1.74%)	0.000000000	-	0.393083836
78	RY*(12)N3 s(0.00%)p1.00(99.99%)d0.00(0.01%)	-0.000000000	-	4.133684553
79	RY*(13)N3 s(6.78%)p13.66(92.57%)d0.10(0.65%)	0.000000015	-	3.183340270
80	RY*(14)N3 s(2.01%)p0.82(1.65%)d48.05(96.35%)	0.000002402	-	4.857654119
81	RY*(15)N3 s(99.30%)p0.01(0.62%)d0.00(0.09%)	0.000000000	-	35.093951331
82	RY*(16)N3 s(0.00%)p1.00(14.28%)d6.00(85.72%)	0.000000000	-	4.279159926
83	RY*(17)N3 s(0.00%)p1.00(6.64%)d14.06(93.36%)	0.000000000	-	1.717279078
84	RY*(18)N3 s(0.00%)p1.00(8.14%)d11.28(91.86%)	0.000000000	-	4.671788068
85	RY*(19)N3 s(8.37%)p10.14(84.91%)d0.80(6.72%)	0.000000000	-	0.589645128
86	RY*(20)N3 s(1.80%)p3.47(6.24%)d51.14(91.96%)	0.000000000	-	4.521298048
87	RY*(21)N3 s(1.78%)p11.26(20.03%)d43.97(78.19%)	0.000000022	-	1.656123766
88	RY*(22)N3 s(0.00%)p1.00(0.34%)d99.99(99.65%)	0.000000015	-	4.938005161
89	RY*(1)H4 s(93.42%)p0.07(6.58%)	0.001044459	-	0.867940705
90	RY*(2)H4 s(3.02%)p32.07(96.98%)	0.000443033	-	1.962398605
91	RY*(3)H4 s(59.21%)p0.69(40.79%)	0.000203544	-	2.030529681
92	RY*(4)H4 s(34.82%)p1.87(65.18%)	0.000092302	-	2.286796056
93	RY*(5)H4 s(9.56%)p9.46(90.44%)	0.000026388	-	2.580340222
94	RY*(1)H5 s(98.86%)p0.01(1.14%)	0.001061971	-	0.756395536
95	RY*(2)H5 s(43.41%)p1.30(56.59%)	0.000126750	-	2.025780488
96	RY*(3)H5 s(0.00%)p1.00(100.00%)	0.000116901	-	1.938465238
97	RY*(4)H5 s(57.14%)p0.75(42.86%)	0.000060260	-	2.083954093
98	RY*(5)H5 s(0.62%)p99.99(99.38%)	0.000041434	-	2.750744183
99	RY*(1)H6 s(97.92%)p0.02(2.08%)	0.001315106	-	0.805736663
100	RY*(2)H6 s(46.05%)p1.17(53.95%)	0.000145579	-	1.953618327
101	RY*(3)H6 s(0.50%)p99.99(99.50%)	0.000107534	-	1.957273050
102	RY*(4)H6 s(53.90%)p0.86(46.10%)	0.000065035	-	2.057772932
103	RY*(5)H6 s(1.66%)p59.32(98.34%)	0.000039774	-	2.774043070
104	RY*(1)H7 s(97.92%)p0.02(2.08%)	0.001315106	-	0.805736663
105	RY*(2)H7 s(46.05%)p1.17(53.95%)	0.000145579	-	1.953618327
106	RY*(3)H7 s(0.50%)p99.99(99.50%)	0.000107534	-	1.957273050
107	RY*(4)H7 s(53.90%)p0.86(46.10%)	0.000065035	-	2.057772933
108	RY*(5)H7 s(1.66%)p59.32(98.34%)	0.000039774	-	2.774043070
109	RY*(1)H8 s(98.69%)p0.01(1.31%)	0.001422798	-	0.647064801
110	RY*(2)H8 s(38.67%)p1.59(61.33%)	0.000158833	-	2.037634161
111	RY*(3)H8 s(14.26%)p6.02(85.74%)	0.000088080	-	2.202660886
112	RY*(4)H8 s(33.69%)p1.97(66.31%)	0.000062049	-	2.228271649
113	RY*(5)H8 s(14.73%)p5.79(85.27%)	0.000024635	-	2.785660875
114	RY*(1)H9 s(98.69%)p0.01(1.31%)	0.001422798	-	0.647064801
115	RY*(2)H9 s(38.67%)p1.59(61.33%)	0.000158833	-	2.037634161
116	RY*(3)H9 s(14.26%)p6.02(85.74%)	0.000088080	-	2.202660886
117	RY*(4)H9 s(33.69%)p1.97(66.31%)	0.000062049	-	2.228271649
118	RY*(5)H9 s(14.73%)p5.79(85.27%)	0.000024635	-	2.785660875
119	RY*(1)H10 s(93.42%)p0.07(6.58%)	0.001044459	-	0.867940705
120	RY*(2)H10 s(3.02%)p32.07(96.98%)	0.000443033	-	1.962398605
121	RY*(3)H10 s(59.21%)p0.69(40.79%)	0.000203544	-	2.030529681
122	RY*(4)H10 s(34.82%)p1.87(65.18%)	0.000092302	-	2.286796056
123	RY*(5)H10 s(9.56%)p9.46(90.44%)	0.000026388	-	2.580340222

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	1, 2	1.995063455	-	-0.610561530
2	BD(1)C1-H5	3, 4	1.986525015	-	-0.497530008
3	BD(1)C1-H6	5, 6	1.989589882	-	-0.498366883
4	BD(1)C1-H7	7, 8	1.989589883	-	-0.498366883
5	BD(1)C2-N3	9, 10	1.995147532	-	-0.717538236
6	BD(1)C2-H8	11, 12	1.979730816	-	-0.489601322
7	BD(1)C2-H9	13, 14	1.979730816	-	-0.489601322
8	BD(1)N3-H4	15, 16	1.989979881	-	-0.609479396
9	BD(1)N3-H10	17, 18	1.989979881	-	-0.609479396
10	CR(1)C1	19	1.999371015	-	-10.019957931
11	CR(1)C2	20	1.999382423	-	-10.060937947
12	CR(1)N3	21	1.999558558	-	-14.122950903
13	LP(1)N3	22	1.959384973	-	-0.307067586
14	RY*(1)C1	23	0.002972032	-	0.691074536
15	RY*(2)C1	24	0.000624026	-	0.907894111
16	RY*(3)C1	25	0.000623255	-	1.180836514
17	RY*(4)C1	26	0.000369903	-	1.195864833
18	RY*(5)C1	27	0.000156423	-	0.876301092
19	RY*(6)C1	28	0.000083109	-	1.211388696
20	RY*(7)C1	29	0.000057398	-	1.190193402
21	RY*(8)C1	30	0.000001237	-	0.699729699
22	RY*(9)C1	31	0.000000073	-	2.258167272
23	RY*(10)C1	32	0.000000998	-	2.442383976
24	RY*(11)C1	33	0.000000000	-	0.230640943
25	RY*(12)C1	34	-0.000000000	-	2.896781327
26	RY*(13)C1	35	0.000000651	-	1.874320030
27	RY*(14)C1	36	0.000000786	-	2.702233393
28	RY*(15)C1	37	0.000000004	-	23.215021323
29	RY*(16)C1	38	0.000000000	-	3.098609212
30	RY*(17)C1	39	-0.000000000	-	1.709843025
31	RY*(18)C1	40	-0.000000000	-	2.701684564
32	RY*(19)C1	41	0.000000034	-	1.224235129
33	RY*(20)C1	42	0.000000067	-	2.912693399
34	RY*(21)C1	43	0.000000061	-	1.741631913
35	RY*(22)C1	44	0.000000303	-	2.767190934
36	RY*(1)C2	45	0.003538355	-	0.835891196
37	RY*(2)C2	46	0.002382273	-	1.218881069
38	RY*(3)C2	47	0.002131631	-	0.792906075
39	RY*(4)C2	48	0.000717038	-	1.109241204
40	RY*(5)C2	49	0.000508254	-	1.629203452
41	RY*(6)C2	50	0.000178968	-	0.865481022
42	RY*(7)C2	51	0.000176761	-	3.315979007
43	RY*(8)C2	52	0.000032742	-	2.488404146
44	RY*(9)C2	53	0.000000094	-	2.077229813
45	RY*(10)C2	54	0.000000117	-	2.492976706
46	RY*(11)C2	55	0.000000000	-	0.723014128
47	RY*(12)C2	56	0.000000000	-	2.765163625
48	RY*(13)C2	57	0.000000000	-	23.011108260
49	RY*(14)C2	58	0.000000378	-	2.367796558
50	RY*(15)C2	59	0.000000000	-	0.940603191
51	RY*(16)C2	60	0.000001926	-	0.708739439
52	RY*(17)C2	61	0.000000000	-	1.905049087
53	RY*(18)C2	62	0.000000000	-	2.842056087
54	RY*(19)C2	63	0.000000452	-	1.573540180
55	RY*(20)C2	64	0.000000121	-	2.102031231
56	RY*(21)C2	65	0.000000117	-	2.000210539
57	RY*(22)C2	66	0.000000015	-	2.729869986
58	RY*(1)N3	67	0.003406516	-	0.678798598
59	RY*(2)N3	68	0.000466602	-	1.956943461
60	RY*(3)N3	69	0.000331507	-	1.241793352
61	RY*(4)N3	70	0.000157057	-	1.309633204
62	RY*(5)N3	71	0.000113838	-	1.059775632
63	RY*(6)N3	72	0.000043155	-	1.261926415
64	RY*(7)N3	73	0.000011703	-	1.910690820
65	RY*(8)N3	74	0.000021215	-	1.692772379
66	RY*(9)N3	75	0.000000010	-	3.016061973
67	RY*(10)N3	76	0.000003567	-	1.064271717
68	RY*(11)N3	77	0.000000000	-	0.393083836
69	RY*(12)N3	78	-0.000000000	-	4.133684553
70	RY*(13)N3	79	0.000000015	-	3.183340270
71	RY*(14)N3	80	0.000002402	-	4.857654119
72	RY*(15)N3	81	0.000000000	-	35.093951331
73	RY*(16)N3	82	0.000000000	-	4.279159926
74	RY*(17)N3	83	0.000000000	-	1.717279078
75	RY*(18)N3	84	0.000000000	-	4.671788068
76	RY*(19)N3	85	0.000000000	-	0.589645128
77	RY*(20)N3	86	0.000000000	-	4.521298048
78	RY*(21)N3	87	0.000000022	-	1.656123766
79	RY*(22)N3	88	0.000000015	-	4.938005161
80	RY*(1)H4	89	0.001044459	-	0.867940705
81	RY*(2)H4	90	0.000443033	-	1.962398605
82	RY*(3)H4	91	0.000203544	-	2.030529681
83	RY*(4)H4	92	0.000092302	-	2.286796056
84	RY*(5)H4	93	0.000026388	-	2.580340222
85	RY*(1)H5	94	0.001061971	-	0.756395536
86	RY*(2)H5	95	0.000126750	-	2.025780488
87	RY*(3)H5	96	0.000116901	-	1.938465238
88	RY*(4)H5	97	0.000060260	-	2.083954093
89	RY*(5)H5	98	0.000041434	-	2.750744183
90	RY*(1)H6	99	0.001315106	-	0.805736663
91	RY*(2)H6	100	0.000145579	-	1.953618327
92	RY*(3)H6	101	0.000107534	-	1.957273050
93	RY*(4)H6	102	0.000065035	-	2.057772932
94	RY*(5)H6	103	0.000039774	-	2.774043070
95	RY*(1)H7	104	0.001315106	-	0.805736663
96	RY*(2)H7	105	0.000145579	-	1.953618327
97	RY*(3)H7	106	0.000107534	-	1.957273050
98	RY*(4)H7	107	0.000065035	-	2.057772933
99	RY*(5)H7	108	0.000039774	-	2.774043070
100	RY*(1)H8	109	0.001422798	-	0.647064801
101	RY*(2)H8	110	0.000158833	-	2.037634161
102	RY*(3)H8	111	0.000088080	-	2.202660886
103	RY*(4)H8	112	0.000062049	-	2.228271649
104	RY*(5)H8	113	0.000024635	-	2.785660875
105	RY*(1)H9	114	0.001422798	-	0.647064801
106	RY*(2)H9	115	0.000158833	-	2.037634161
107	RY*(3)H9	116	0.000088080	-	2.202660886
108	RY*(4)H9	117	0.000062049	-	2.228271649
109	RY*(5)H9	118	0.000024635	-	2.785660875
110	RY*(1)H10	119	0.001044459	-	0.867940705
111	RY*(2)H10	120	0.000443033	-	1.962398605
112	RY*(3)H10	121	0.000203544	-	2.030529681
113	RY*(4)H10	122	0.000092302	-	2.286796056
114	RY*(5)H10	123	0.000026388	-	2.580340222
115	BD*(1)C1-C2		0.022165607	-	0.382963122
116	BD*(1)C1-H5		0.007527856	-	0.398378675
117	BD*(1)C1-H6		0.008810741	-	0.395792223
118	BD*(1)C1-H7		0.008810741	-	0.395792224
119	BD*(1)C2-N3		0.011806079	-	0.355098684
120	BD*(1)C2-H8		0.019502319	-	0.390733695
121	BD*(1)C2-H9		0.019502319	-	0.390733695
122	BD*(1)N3-H4		0.008918683	-	0.431011075
123	BD*(1)N3-H10		0.008918683	-	0.431011075

REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903)