WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H6N2
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-303.642799113 Hartree
Dipole Moment	3.9582 Debye
Server	batch (202732)
CPU time	74.8 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.9478561	0.19839912384
b	2.6012694	0.08676900738
c	1.8120864	0.06044469604

Atom	Symbol	Charge
1	C	0.034654
2	N	-0.426389
3	C	0.034654
4	C	-0.184336
5	C	0.345027
6	C	-0.184336
7	H	0.121146
8	N	-0.787338
9	H	0.328131
10	H	0.328131
11	H	0.121146
12	H	0.134756
13	H	0.134756

Display Range		- / 117
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.35628 Hartree
2	-	2	-14.30972 Hartree
3	-	2	-10.24358 Hartree
4	-	2	-10.21266 Hartree
5	-	2	-10.21265 Hartree
6	-	2	-10.18670 Hartree
7	-	2	-10.18670 Hartree
8	-	2	-0.93857 Hartree
9	-	2	-0.91416 Hartree
10	-	2	-0.77224 Hartree
11	-	2	-0.75119 Hartree
12	-	2	-0.62822 Hartree
13	-	2	-0.61680 Hartree
14	-	2	-0.53104 Hartree
15	-	2	-0.52904 Hartree
16	-	2	-0.47108 Hartree
17	-	2	-0.44944 Hartree
18	-	2	-0.42982 Hartree
19	-	2	-0.41955 Hartree
20	-	2	-0.39643 Hartree
21	-	2	-0.35294 Hartree
22	-	2	-0.33639 Hartree
23	-	2	-0.25305 Hartree
24	-	2	-0.24318 Hartree
25	-	2	-0.22443 Hartree
26	-	0	0.00000 Hartree
27	-	0	0.00342 Hartree
28	-	0	0.07045 Hartree
29	-	0	0.11092 Hartree
30	-	0	0.11346 Hartree
31	-	0	0.15998 Hartree
32	-	0	0.16231 Hartree
33	-	0	0.17544 Hartree
34	-	0	0.18878 Hartree
35	-	0	0.22581 Hartree
36	-	0	0.32163 Hartree
37	-	0	0.32339 Hartree
38	-	0	0.33437 Hartree
39	-	0	0.33601 Hartree
40	-	0	0.46916 Hartree
41	-	0	0.49447 Hartree
42	-	0	0.52389 Hartree
43	-	0	0.52459 Hartree
44	-	0	0.57124 Hartree
45	-	0	0.58411 Hartree
46	-	0	0.59423 Hartree
47	-	0	0.60358 Hartree
48	-	0	0.60823 Hartree
49	-	0	0.62004 Hartree
50	-	0	0.65102 Hartree
51	-	0	0.66154 Hartree
52	-	0	0.68725 Hartree
53	-	0	0.69558 Hartree
54	-	0	0.71425 Hartree
55	-	0	0.77684 Hartree
56	-	0	0.82845 Hartree
57	-	0	0.83981 Hartree
58	-	0	0.85538 Hartree
59	-	0	0.87505 Hartree
60	-	0	0.87836 Hartree
61	-	0	0.88372 Hartree
62	-	0	0.89035 Hartree
63	-	0	0.91655 Hartree
64	-	0	0.96537 Hartree
65	-	0	0.98742 Hartree
66	-	0	1.02520 Hartree
67	-	0	1.04805 Hartree
68	-	0	1.10131 Hartree
69	-	0	1.14963 Hartree
70	-	0	1.17091 Hartree
71	-	0	1.22518 Hartree
72	-	0	1.26627 Hartree
73	-	0	1.29246 Hartree
74	-	0	1.35036 Hartree
75	-	0	1.44059 Hartree
76	-	0	1.47566 Hartree
77	-	0	1.48265 Hartree
78	-	0	1.50928 Hartree
79	-	0	1.51250 Hartree
80	-	0	1.53986 Hartree
81	-	0	1.69271 Hartree
82	-	0	1.79177 Hartree
83	-	0	1.79504 Hartree
84	-	0	1.80788 Hartree
85	-	0	1.89385 Hartree
86	-	0	1.90130 Hartree
87	-	0	1.95134 Hartree
88	-	0	1.97756 Hartree
89	-	0	2.04744 Hartree
90	-	0	2.12348 Hartree
91	-	0	2.12604 Hartree
92	-	0	2.15599 Hartree
93	-	0	2.20038 Hartree
94	-	0	2.21597 Hartree
95	-	0	2.28391 Hartree
96	-	0	2.29240 Hartree
97	-	0	2.36492 Hartree
98	-	0	2.44287 Hartree
99	-	0	2.46095 Hartree
100	-	0	2.48651 Hartree
101	-	0	2.58488 Hartree
102	-	0	2.59641 Hartree
103	-	0	2.66932 Hartree
104	-	0	2.69266 Hartree
105	-	0	2.70706 Hartree
106	-	0	2.75288 Hartree
107	-	0	2.86093 Hartree
108	-	0	2.91964 Hartree
109	-	0	3.09734 Hartree
110	-	0	3.38530 Hartree
111	-	0	3.82299 Hartree
112	-	0	4.05816 Hartree
113	-	0	4.10851 Hartree
114	-	0	4.14470 Hartree
115	-	0	4.26826 Hartree
116	-	0	4.32768 Hartree
117	-	0	4.62738 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	0.02943
2	N	-0.48725
3	C	0.02943
4	C	-0.33029
5	C	0.19545
6	C	-0.33029
7	H	0.23461
8	N	-0.82693
9	H	0.40331
10	H	0.40331
11	H	0.23461
12	H	0.22229
13	H	0.22229

Display Range		- / 117
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996625	-10.212625461 Hartree
2	C1 Val(2s)	0.935479457	-0.090873304 Hartree
3	C1 Ryd(3s)	0.001264177	1.114828423 Hartree
4	C1 Ryd(4s)	0.000119626	3.930100291 Hartree
5	C1 Val(2p)	0.927187090	-0.099149909 Hartree
6	C1 Ryd(3p)	0.000766337	0.606404810 Hartree
7	C1 Val(2p)	1.039674154	0.018589439 Hartree
8	C1 Ryd(3p)	0.008626085	0.724588754 Hartree
9	C1 Val(2p)	1.044820430	-0.008539907 Hartree
10	C1 Ryd(3p)	0.007230645	0.959443538 Hartree
11	C1 Ryd(3d)	0.000778831	1.938478006 Hartree
12	C1 Ryd(3d)	0.000731250	1.892442134 Hartree
13	C1 Ryd(3d)	0.001618007	2.418947042 Hartree
14	C1 Ryd(3d)	0.000722833	2.356753253 Hartree
15	C1 Ryd(3d)	0.001549822	2.287691720 Hartree
16	N2 Cor(1s)	1.999998213	-14.309694317 Hartree
17	N2 Val(2s)	1.385516322	-0.361136281 Hartree
18	N2 Ryd(3s)	0.000660683	1.811959787 Hartree
19	N2 Ryd(4s)	0.000006250	3.891118026 Hartree
20	N2 Val(2p)	1.199512259	-0.152517092 Hartree
21	N2 Ryd(3p)	0.000644328	0.850980197 Hartree
22	N2 Val(2p)	1.678130173	-0.179750613 Hartree
23	N2 Ryd(3p)	0.006026269	0.901303854 Hartree
24	N2 Val(2p)	1.203466895	-0.097203395 Hartree
25	N2 Ryd(3p)	0.003715931	1.164698986 Hartree
26	N2 Ryd(3d)	0.002420927	1.868695602 Hartree
27	N2 Ryd(3d)	0.000378366	1.953002801 Hartree
28	N2 Ryd(3d)	0.002847899	2.577105334 Hartree
29	N2 Ryd(3d)	0.002802315	2.050486921 Hartree
30	N2 Ryd(3d)	0.001119584	2.345619883 Hartree
31	C3 Cor(1s)	1.999996625	-10.212625461 Hartree
32	C3 Val(2s)	0.935479457	-0.090873304 Hartree
33	C3 Ryd(3s)	0.001264177	1.114828423 Hartree
34	C3 Ryd(4s)	0.000119626	3.930100291 Hartree
35	C3 Val(2p)	0.927187090	-0.099149909 Hartree
36	C3 Ryd(3p)	0.000766337	0.606404810 Hartree
37	C3 Val(2p)	1.039674154	0.018589439 Hartree
38	C3 Ryd(3p)	0.008626085	0.724588754 Hartree
39	C3 Val(2p)	1.044820430	-0.008539907 Hartree
40	C3 Ryd(3p)	0.007230645	0.959443538 Hartree
41	C3 Ryd(3d)	0.000778831	1.938478006 Hartree
42	C3 Ryd(3d)	0.000731250	1.892442134 Hartree
43	C3 Ryd(3d)	0.001618007	2.418947042 Hartree
44	C3 Ryd(3d)	0.000722833	2.356753253 Hartree
45	C3 Ryd(3d)	0.001549822	2.287691720 Hartree
46	C4 Cor(1s)	1.999996331	-10.186674814 Hartree
47	C4 Val(2s)	0.971588173	-0.096694359 Hartree
48	C4 Ryd(3s)	0.000538429	1.131486005 Hartree
49	C4 Ryd(4s)	0.000072218	4.147604347 Hartree
50	C4 Val(2p)	1.087069350	-0.108501313 Hartree
51	C4 Ryd(3p)	0.000780368	0.626881332 Hartree
52	C4 Val(2p)	1.108626515	-0.019069078 Hartree
53	C4 Ryd(3p)	0.003858942	0.826532212 Hartree
54	C4 Val(2p)	1.151274524	-0.033549649 Hartree
55	C4 Ryd(3p)	0.003182431	1.029940186 Hartree
56	C4 Ryd(3d)	0.000391227	1.908344420 Hartree
57	C4 Ryd(3d)	0.000390227	1.837211604 Hartree
58	C4 Ryd(3d)	0.000952081	2.356906295 Hartree
59	C4 Ryd(3d)	0.000701203	2.345911107 Hartree
60	C4 Ryd(3d)	0.000863478	2.302637080 Hartree
61	C5 Cor(1s)	1.999996701	-10.243553322 Hartree
62	C5 Val(2s)	0.850197080	-0.066742729 Hartree
63	C5 Ryd(3s)	0.001123552	0.999065092 Hartree
64	C5 Ryd(4s)	0.000126647	4.138947414 Hartree
65	C5 Val(2p)	0.934497210	-0.107588300 Hartree
66	C5 Ryd(3p)	0.000718745	0.657178118 Hartree
67	C5 Val(2p)	0.905145082	0.005598742 Hartree
68	C5 Ryd(3p)	0.005412660	0.999078346 Hartree
69	C5 Val(2p)	1.098001378	-0.020041075 Hartree
70	C5 Ryd(3p)	0.004279174	0.925696706 Hartree
71	C5 Ryd(3d)	0.001787063	1.955171905 Hartree
72	C5 Ryd(3d)	0.000635835	1.916177874 Hartree
73	C5 Ryd(3d)	0.000921754	2.479609049 Hartree
74	C5 Ryd(3d)	0.000822817	2.339608179 Hartree
75	C5 Ryd(3d)	0.000883960	2.385659991 Hartree
76	C6 Cor(1s)	1.999996331	-10.186674814 Hartree
77	C6 Val(2s)	0.971588173	-0.096694359 Hartree
78	C6 Ryd(3s)	0.000538429	1.131486004 Hartree
79	C6 Ryd(4s)	0.000072218	4.147604347 Hartree
80	C6 Val(2p)	1.087069350	-0.108501313 Hartree
81	C6 Ryd(3p)	0.000780368	0.626881332 Hartree
82	C6 Val(2p)	1.108626515	-0.019069078 Hartree
83	C6 Ryd(3p)	0.003858942	0.826532212 Hartree
84	C6 Val(2p)	1.151274524	-0.033549649 Hartree
85	C6 Ryd(3p)	0.003182431	1.029940186 Hartree
86	C6 Ryd(3d)	0.000391227	1.908344420 Hartree
87	C6 Ryd(3d)	0.000390227	1.837211604 Hartree
88	C6 Ryd(3d)	0.000952081	2.356906295 Hartree
89	C6 Ryd(3d)	0.000701203	2.345911107 Hartree
90	C6 Ryd(3d)	0.000863478	2.302637080 Hartree
91	H7 Val(1s)	0.764209466	0.094975083 Hartree
92	H7 Ryd(2s)	0.001181725	0.582559962 Hartree
93	N8 Cor(1s)	1.999999269	-14.356239357 Hartree
94	N8 Val(2s)	1.345224823	-0.455409240 Hartree
95	N8 Ryd(3s)	0.000095077	1.719608926 Hartree
96	N8 Ryd(4s)	0.000021828	3.541566248 Hartree
97	N8 Val(2p)	1.757782417	-0.250793399 Hartree
98	N8 Ryd(3p)	0.003254772	0.749664812 Hartree
99	N8 Val(2p)	1.311718887	-0.195503270 Hartree
100	N8 Ryd(3p)	0.002166150	0.786055111 Hartree
101	N8 Val(2p)	1.399206749	-0.217812648 Hartree
102	N8 Ryd(3p)	0.001769202	1.088549286 Hartree
103	N8 Ryd(3d)	0.001061688	1.890919425 Hartree
104	N8 Ryd(3d)	0.001527629	1.972481609 Hartree
105	N8 Ryd(3d)	0.000613711	2.192080463 Hartree
106	N8 Ryd(3d)	0.001435166	2.232521782 Hartree
107	N8 Ryd(3d)	0.001057221	2.094487843 Hartree
108	H9 Val(1s)	0.595315096	0.134196206 Hartree
109	H9 Ryd(2s)	0.001370716	0.590086698 Hartree
110	H10 Val(1s)	0.595315096	0.134196206 Hartree
111	H10 Ryd(2s)	0.001370716	0.590086698 Hartree
112	H11 Val(1s)	0.764209466	0.094975083 Hartree
113	H11 Ryd(2s)	0.001181725	0.582559962 Hartree
114	H12 Val(1s)	0.776604799	0.108838167 Hartree
115	H12 Ryd(2s)	0.001102003	0.591401399 Hartree
116	H13 Val(1s)	0.776604799	0.108838167 Hartree
117	H13 Ryd(2s)	0.001102003	0.591401399 Hartree

Display Range		- / 117
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996625	-10.212625461 Hartree
2	CR(1)N2 s(100.00%)	1.999998213	-14.309694317 Hartree
3	CR(1)C3 s(100.00%)	1.999996625	-10.212625461 Hartree
4	CR(1)C4 s(100.00%)	1.999996331	-10.186674814 Hartree
5	CR(1)C5 s(100.00%)	1.999996701	-10.243553322 Hartree
6	CR(1)C6 s(100.00%)	1.999996331	-10.186674814 Hartree
7	CR(1)N8 s(100.00%)	1.999999269	-14.356239357 Hartree
8	LP(1)N2 s(30.88%)p2.23(68.99%)d0.00(0.13%)	1.923081692	-0.278043086 Hartree
9	LP(1)N8 s(10.17%)p8.83(89.77%)d0.01(0.06%)	1.824588266	-0.280945844 Hartree
10	BD(1)C1(N2) 1s(32.03%)p2.12(67.86%)d0.00(0.11%)	0.822392100	0.048356389 Hartree
11	BD(1)N2(C1) 2s(34.54%)p1.89(65.28%)d0.01(0.18%)	1.177287251	-0.174441967 Hartree
12	BD(1)C1(C6) 1s(38.16%)p1.62(61.78%)d0.00(0.07%)	0.978555453	0.005113274 Hartree
13	BD(1)C6(C1) 6s(35.77%)p1.79(64.17%)d0.00(0.06%)	1.030233233	-0.009490941 Hartree
14	BD(2)C1(C6) 1s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.927661435	-0.100382625 Hartree
15	BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.087673817	-0.109143599 Hartree
16	BD(1)C1(H13) 1s(29.74%)p2.36(70.18%)d0.00(0.08%)	1.227057885	-0.107514985 Hartree
17	BD(1)H13(C1) 13s(100.00%)	0.776595216	0.110755894 Hartree
18	BD(1)N2(C3) 2s(34.54%)p1.89(65.28%)d0.01(0.18%)	1.177287386	-0.174441893 Hartree
19	BD(1)C3(N2) 3s(32.03%)p2.12(67.86%)d0.00(0.11%)	0.822392087	0.048356397 Hartree
20	BD(2)N2(C3) 2s(0.00%)p1.00(99.79%)d0.00(0.21%)	1.201889267	-0.152139080 Hartree
21	BD(2)C3(N2) 3s(0.00%)p1.00(99.90%)d0.00(0.10%)	0.927466515	-0.098514529 Hartree
22	BD(1)C3(C4) 3s(38.16%)p1.62(61.78%)d0.00(0.07%)	0.978554701	0.005113358 Hartree
23	BD(1)C4(C3) 4s(35.77%)p1.79(64.17%)d0.00(0.06%)	1.030234483	-0.009491887 Hartree
24	BD(1)C3(H12) 3s(29.74%)p2.36(70.18%)d0.00(0.08%)	1.227057843	-0.107514903 Hartree
25	BD(1)H12(C3) 12s(100.00%)	0.776595216	0.110755894 Hartree
26	BD(1)C4(C5) 4s(34.50%)p1.90(65.43%)d0.00(0.07%)	0.975537574	-0.004510359 Hartree
27	BD(1)C5(C4) 5s(35.20%)p1.84(64.75%)d0.00(0.05%)	1.021271766	-0.028928105 Hartree
28	BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.087624469	-0.108887649 Hartree
29	BD(2)C5(C4) 5s(0.01%)p1.00(99.94%)d0.00(0.05%)	0.934731215	-0.108566457 Hartree
30	BD(1)C4(H11) 4s(29.66%)p2.37(70.27%)d0.00(0.07%)	1.230087689	-0.118033692 Hartree
31	BD(1)H11(C4) 11s(100.00%)	0.764206093	0.096109539 Hartree
32	BD(1)C5(C6) 5s(35.20%)p1.84(64.75%)d0.00(0.05%)	1.021267008	-0.028921270 Hartree
33	BD(1)C6(C5) 6s(34.50%)p1.90(65.43%)d0.00(0.07%)	0.975521850	-0.004503748 Hartree
34	BD(1)C5(N8) 5s(29.41%)p2.40(70.49%)d0.00(0.10%)	0.814593741	-0.013963272 Hartree
35	BD(1)N8(C5) 8s(37.64%)p1.65(62.26%)d0.00(0.10%)	1.196239670	-0.241746616 Hartree
36	BD(1)C6(H7) 6s(29.66%)p2.37(70.27%)d0.00(0.07%)	1.230100452	-0.118039680 Hartree
37	BD(1)H7(C6) 7s(100.00%)	0.764206093	0.096109539 Hartree
38	BD(1)N8(H9) 8s(26.03%)p2.84(73.87%)d0.00(0.11%)	1.401141743	-0.294501574 Hartree
39	BD(1)H9(N8) 9s(100.00%)	0.595308669	0.136331515 Hartree
40	BD(1)N8(H10) 8s(26.03%)p2.84(73.87%)d0.00(0.11%)	1.401141743	-0.294501574 Hartree
41	BD(1)H10(N8) 10s(100.00%)	0.595308669	0.136331515 Hartree
42	RY(1)C1 s(1.54%)p56.06(86.08%)d8.07(12.39%)	0.007317207	0.936697955 Hartree
43	RY(2)C1 s(1.63%)p57.27(93.51%)d2.97(4.86%)	0.004905786	1.039805928 Hartree
44	RY(3)C1 s(0.02%)p99.99(5.65%)d99.99(94.33%)	0.001377102	1.946107334 Hartree
45	RY(4)C1 s(30.80%)p0.36(11.18%)d1.88(58.03%)	0.000611128	1.784271271 Hartree
46	RY(5)C1 s(0.04%)p99.99(81.36%)d99.99(18.60%)	0.000417375	0.811129034 Hartree
47	RY(6)C1 s(55.09%)p0.05(2.81%)d0.76(42.09%)	0.000172256	1.555356768 Hartree
48	RY(7)C1 s(67.54%)p0.02(1.28%)d0.46(31.18%)	0.000089494	3.517222751 Hartree
49	RY(8)C1 s(19.17%)p0.44(8.48%)d3.78(72.36%)	0.000005869	2.206162117 Hartree
50	RY(9)C1 s(18.00%)p0.53(9.45%)d4.03(72.55%)	0.000004744	2.132987557 Hartree
51	RY(10)C1 s(6.25%)p0.07(0.45%)d14.93(93.30%)	0.000000908	2.274391521 Hartree
52	RY(1)N2 s(2.71%)p35.04(94.85%)d0.90(2.44%)	0.004489980	0.867713779 Hartree
53	RY(2)N2 s(0.00%)p1.00(99.80%)d0.00(0.20%)	0.001953443	1.178103418 Hartree
54	RY(3)N2 s(0.03%)p99.99(93.24%)d99.99(6.73%)	0.000639141	0.888206341 Hartree
55	RY(4)N2 s(0.00%)p1.00(1.70%)d57.84(98.30%)	0.000422550	1.933655909 Hartree
56	RY(5)N2 s(0.00%)p1.00(0.42%)d99.99(99.58%)	0.000142897	2.553590722 Hartree
57	RY(6)N2 s(83.03%)p0.01(1.18%)d0.19(15.79%)	0.000034135	1.713983030 Hartree
58	RY(7)N2 s(36.31%)p0.09(3.10%)d1.67(60.59%)	0.000017449	2.640060170 Hartree
59	RY(8)N2 s(1.11%)p4.63(5.15%)d84.21(93.74%)	0.000001243	1.874571608 Hartree
60	RY(9)N2 s(1.32%)p0.72(0.95%)d73.99(97.73%)	0.000001649	2.326502652 Hartree
61	RY(10)N2 s(75.53%)p0.00(0.25%)d0.32(24.22%)	0.000000114	3.427042407 Hartree
62	RY(1)C3 s(1.54%)p56.06(86.08%)d8.07(12.39%)	0.007317195	0.936705992 Hartree
63	RY(2)C3 s(1.63%)p57.27(93.51%)d2.97(4.86%)	0.004905712	1.039797236 Hartree
64	RY(3)C3 s(0.02%)p99.99(9.32%)d99.99(90.66%)	0.001591208	1.890740883 Hartree
65	RY(4)C3 s(30.80%)p0.36(11.17%)d1.88(58.03%)	0.000611119	1.784337877 Hartree
66	RY(5)C3 s(0.04%)p99.99(77.66%)d99.99(22.30%)	0.000399087	0.865360388 Hartree
67	RY(6)C3 s(55.09%)p0.05(2.82%)d0.76(42.09%)	0.000172256	1.555360376 Hartree
68	RY(7)C3 s(67.55%)p0.02(1.27%)d0.46(31.18%)	0.000089494	3.517228459 Hartree
69	RY(8)C3 s(19.08%)p0.45(8.53%)d3.79(72.39%)	0.000005873	2.203550671 Hartree
70	RY(9)C3 s(18.08%)p0.52(9.47%)d4.01(72.45%)	0.000004746	2.134786164 Hartree
71	RY(10)C3 s(6.25%)p0.07(0.45%)d14.93(93.30%)	0.000000908	2.274395921 Hartree
72	RY(1)C4 s(0.11%)p99.99(93.10%)d59.74(6.79%)	0.003652837	1.210024731 Hartree
73	RY(2)C4 s(0.33%)p99.99(97.30%)d7.12(2.37%)	0.001728934	0.803358185 Hartree
74	RY(3)C4 s(0.27%)p99.99(67.55%)d99.99(32.18%)	0.000629776	1.030227617 Hartree
75	RY(4)C4 s(5.39%)p5.20(28.01%)d12.37(66.60%)	0.000357938	1.520733884 Hartree
76	RY(5)C4 s(88.74%)p0.01(0.71%)d0.12(10.54%)	0.000287511	1.174489907 Hartree
77	RY(6)C4 s(9.85%)p0.22(2.18%)d8.93(87.97%)	0.000071642	2.483286394 Hartree
78	RY(7)C4 s(66.61%)p0.03(2.24%)d0.47(31.15%)	0.000031383	3.375287000 Hartree
79	RY(8)C4 s(2.97%)p1.35(4.00%)d31.30(93.02%)	0.000023448	1.854536167 Hartree
80	RY(9)C4 s(24.46%)p0.20(4.99%)d2.88(70.55%)	0.000019685	2.757163898 Hartree
81	RY(10)C4 s(1.35%)p0.06(0.08%)d73.05(98.57%)	0.000001798	2.287455992 Hartree
82	RY(1)C5 s(0.00%)p1.00(93.13%)d0.07(6.87%)	0.004563812	1.053785701 Hartree
83	RY(2)C5 s(2.86%)p30.25(86.50%)d3.72(10.64%)	0.004034989	1.234051230 Hartree
84	RY(3)C5 s(6.27%)p0.36(2.27%)d14.59(91.46%)	0.001994996	1.873542180 Hartree
85	RY(4)C5 s(28.72%)p1.77(50.95%)d0.71(20.33%)	0.000802583	1.221234894 Hartree
86	RY(5)C5 s(0.97%)p0.37(0.36%)d99.99(98.67%)	0.000772061	1.906708350 Hartree
87	RY(6)C5 s(0.00%)p1.00(6.89%)d13.51(93.10%)	0.000233096	2.347142890 Hartree
88	RY(7)C5 s(79.54%)p0.17(13.81%)d0.08(6.66%)	0.000193779	1.714242381 Hartree
89	RY(8)C5 s(49.51%)p0.78(38.79%)d0.24(11.70%)	0.000061238	2.466771865 Hartree
90	RY(9)C5 s(31.20%)p0.23(7.22%)d1.97(61.58%)	0.000031775	2.667505704 Hartree
91	RY(10)C5 s(1.11%)p0.13(0.15%)d88.90(98.74%)	0.000000896	2.302813219 Hartree
92	RY(1)C6 s(0.11%)p99.99(93.10%)d59.19(6.78%)	0.003650329	1.210037210 Hartree
93	RY(2)C6 s(0.33%)p99.99(97.29%)d7.18(2.38%)	0.001729196	0.803423838 Hartree
94	RY(3)C6 s(0.25%)p99.99(77.89%)d86.21(21.86%)	0.000554861	0.892865146 Hartree
95	RY(4)C6 s(3.94%)p4.60(18.11%)d19.79(77.95%)	0.000389839	1.665373709 Hartree
96	RY(5)C6 s(90.21%)p0.00(0.23%)d0.11(9.56%)	0.000287652	1.167640456 Hartree
97	RY(6)C6 s(9.84%)p0.22(2.18%)d8.94(87.98%)	0.000071652	2.483276994 Hartree
98	RY(7)C6 s(66.63%)p0.03(2.24%)d0.47(31.13%)	0.000031384	3.375706455 Hartree
99	RY(8)C6 s(2.92%)p1.39(4.06%)d31.90(93.03%)	0.000023417	1.853046566 Hartree
100	RY(9)C6 s(24.50%)p0.20(4.98%)d2.88(70.52%)	0.000019685	2.757992970 Hartree
101	RY(10)C6 s(1.35%)p0.06(0.08%)d73.06(98.57%)	0.000001798	2.287454811 Hartree
102	RY(1)H7 s(100.00%)	0.001185099	0.581425506 Hartree
103	RY(1)N8 s(2.46%)p34.92(85.87%)d4.74(11.67%)	0.001871764	0.835288368 Hartree
104	RY(2)N8 s(0.00%)p1.00(89.34%)d0.12(10.66%)	0.001790386	1.237934647 Hartree
105	RY(3)N8 s(19.52%)p4.08(79.62%)d0.04(0.86%)	0.000106549	1.014175798 Hartree
106	RY(4)N8 s(0.00%)p1.00(4.68%)d20.35(95.32%)	0.000017545	2.105617271 Hartree
107	RY(5)N8 s(17.50%)p0.23(3.96%)d4.49(78.54%)	0.000014259	1.854868685 Hartree
108	RY(6)N8 s(51.13%)p0.16(8.27%)d0.79(40.60%)	0.000008985	1.877274470 Hartree
109	RY(7)N8 s(0.00%)p1.00(6.11%)d15.36(93.89%)	0.000009696	1.905923215 Hartree
110	RY(8)N8 s(6.63%)p1.90(12.59%)d12.18(80.77%)	0.000003789	1.829805562 Hartree
111	RY(9)N8 s(77.23%)p0.12(8.91%)d0.18(13.86%)	0.000000228	2.998068071 Hartree
112	RY(10)N8 s(25.67%)p0.03(0.87%)d2.86(73.46%)	0.000000698	2.601156471 Hartree
113	RY(1)H9 s(100.00%)	0.001377143	0.587951388 Hartree
114	RY(1)H10 s(100.00%)	0.001377143	0.587951388 Hartree
115	RY(1)H11 s(100.00%)	0.001185099	0.581425506 Hartree
116	RY(1)H12 s(100.00%)	0.001111586	0.589483672 Hartree
117	RY(1)H13 s(100.00%)	0.001111586	0.589483672 Hartree

Display Range		- / 117
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999996625	-10.212625461 Hartree
2	CR(1)N2	2	1.999998213	-14.309694317 Hartree
3	CR(1)C3	3	1.999996625	-10.212625461 Hartree
4	CR(1)C4	4	1.999996331	-10.186674814 Hartree
5	CR(1)C5	5	1.999996701	-10.243553322 Hartree
6	CR(1)C6	6	1.999996331	-10.186674814 Hartree
7	CR(1)N8	7	1.999999269	-14.356239357 Hartree
8	LP(1)N2	8	1.923081692	-0.278043086 Hartree
9	LP(1)N8	9	1.824588266	-0.280945844 Hartree
10	BD(1)C1-N2	10, 11	1.985948560	-0.680651151 Hartree
11	BD(1)C1-C6	12, 13	1.984685219	-0.592671345 Hartree
12	BD(2)C1-C6	14, 15	1.701974317	-0.247479795 Hartree
13	BD(1)C1-H13	16, 17	1.982711998	-0.480716381 Hartree
14	BD(1)N2-C3	18, 19	1.985948656	-0.680650955 Hartree
15	BD(2)N2-C3	20, 21	1.721482185	-0.275343492 Hartree
16	BD(1)C3-C4	22, 23	1.984684561	-0.592671502 Hartree
17	BD(1)C3-H12	24, 25	1.982711922	-0.480716347 Hartree
18	BD(1)C4-C5	26, 27	1.974813305	-0.593589769 Hartree
19	BD(2)C4-C5	28, 29	1.616587170	-0.246852222 Hartree
20	BD(1)C4-H11	30, 31	1.981236959	-0.488914369 Hartree
21	BD(1)C5-C6	32, 33	1.974806489	-0.593584217 Hartree
22	BD(1)C5-N8	34, 35	1.992727102	-0.708267582 Hartree
23	BD(1)C6-H7	36, 37	1.981249766	-0.488916896 Hartree
24	BD(1)N8-H9	38, 39	1.988395783	-0.612938252 Hartree
25	BD(1)N8-H10	40, 41	1.988395783	-0.612938252 Hartree
26	BD*(1)C1-N2		0.013730792	0.554565572 Hartree
27	BD*(1)C1-C6		0.024103467	0.588293678 Hartree
28	BD*(2)C1-C6		0.313360936	0.037953571 Hartree
29	BD*(1)C1-H13		0.020941103	0.483957290 Hartree
30	BD*(1)N2-C3		0.013730817	0.554565460 Hartree
31	BD*(2)N2-C3		0.407873597	0.024689884 Hartree
32	BD*(1)C3-C4		0.024104622	0.588292972 Hartree
33	BD*(1)C3-H12		0.020941136	0.483957338 Hartree
34	BD*(1)C4-C5		0.021996035	0.560151305 Hartree
35	BD*(2)C4-C5		0.405768515	0.029398115 Hartree
36	BD*(1)C4-H11		0.013056823	0.466990215 Hartree
37	BD*(1)C5-C6		0.021982370	0.560159199 Hartree
38	BD*(1)C5-N8		0.018106309	0.452557694 Hartree
39	BD*(1)C6-H7		0.013056779	0.466986755 Hartree
40	BD*(1)N8-H9		0.008054629	0.454768193 Hartree
41	BD*(1)N8-H10		0.008054629	0.454768193 Hartree
42	RY(1)C1	42	0.007317207	0.936697955 Hartree
43	RY(2)C1	43	0.004905786	1.039805928 Hartree
44	RY(3)C1	44	0.001377102	1.946107334 Hartree
45	RY(4)C1	45	0.000611128	1.784271271 Hartree
46	RY(5)C1	46	0.000417375	0.811129034 Hartree
47	RY(6)C1	47	0.000172256	1.555356768 Hartree
48	RY(7)C1	48	0.000089494	3.517222751 Hartree
49	RY(8)C1	49	0.000005869	2.206162117 Hartree
50	RY(9)C1	50	0.000004744	2.132987557 Hartree
51	RY(10)C1	51	0.000000908	2.274391521 Hartree
52	RY(1)N2	52	0.004489980	0.867713779 Hartree
53	RY(2)N2	53	0.001953443	1.178103418 Hartree
54	RY(3)N2	54	0.000639141	0.888206341 Hartree
55	RY(4)N2	55	0.000422550	1.933655909 Hartree
56	RY(5)N2	56	0.000142897	2.553590722 Hartree
57	RY(6)N2	57	0.000034135	1.713983030 Hartree
58	RY(7)N2	58	0.000017449	2.640060170 Hartree
59	RY(8)N2	59	0.000001243	1.874571608 Hartree
60	RY(9)N2	60	0.000001649	2.326502652 Hartree
61	RY(10)N2	61	0.000000114	3.427042407 Hartree
62	RY(1)C3	62	0.007317195	0.936705992 Hartree
63	RY(2)C3	63	0.004905712	1.039797236 Hartree
64	RY(3)C3	64	0.001591208	1.890740883 Hartree
65	RY(4)C3	65	0.000611119	1.784337877 Hartree
66	RY(5)C3	66	0.000399087	0.865360388 Hartree
67	RY(6)C3	67	0.000172256	1.555360376 Hartree
68	RY(7)C3	68	0.000089494	3.517228459 Hartree
69	RY(8)C3	69	0.000005873	2.203550671 Hartree
70	RY(9)C3	70	0.000004746	2.134786164 Hartree
71	RY(10)C3	71	0.000000908	2.274395921 Hartree
72	RY(1)C4	72	0.003652837	1.210024731 Hartree
73	RY(2)C4	73	0.001728934	0.803358185 Hartree
74	RY(3)C4	74	0.000629776	1.030227617 Hartree
75	RY(4)C4	75	0.000357938	1.520733884 Hartree
76	RY(5)C4	76	0.000287511	1.174489907 Hartree
77	RY(6)C4	77	0.000071642	2.483286394 Hartree
78	RY(7)C4	78	0.000031383	3.375287000 Hartree
79	RY(8)C4	79	0.000023448	1.854536167 Hartree
80	RY(9)C4	80	0.000019685	2.757163898 Hartree
81	RY(10)C4	81	0.000001798	2.287455992 Hartree
82	RY(1)C5	82	0.004563812	1.053785701 Hartree
83	RY(2)C5	83	0.004034989	1.234051230 Hartree
84	RY(3)C5	84	0.001994996	1.873542180 Hartree
85	RY(4)C5	85	0.000802583	1.221234894 Hartree
86	RY(5)C5	86	0.000772061	1.906708350 Hartree
87	RY(6)C5	87	0.000233096	2.347142890 Hartree
88	RY(7)C5	88	0.000193779	1.714242381 Hartree
89	RY(8)C5	89	0.000061238	2.466771865 Hartree
90	RY(9)C5	90	0.000031775	2.667505704 Hartree
91	RY(10)C5	91	0.000000896	2.302813219 Hartree
92	RY(1)C6	92	0.003650329	1.210037210 Hartree
93	RY(2)C6	93	0.001729196	0.803423838 Hartree
94	RY(3)C6	94	0.000554861	0.892865146 Hartree
95	RY(4)C6	95	0.000389839	1.665373709 Hartree
96	RY(5)C6	96	0.000287652	1.167640456 Hartree
97	RY(6)C6	97	0.000071652	2.483276994 Hartree
98	RY(7)C6	98	0.000031384	3.375706455 Hartree
99	RY(8)C6	99	0.000023417	1.853046566 Hartree
100	RY(9)C6	100	0.000019685	2.757992970 Hartree
101	RY(10)C6	101	0.000001798	2.287454811 Hartree
102	RY(1)H7	102	0.001185099	0.581425506 Hartree
103	RY(1)N8	103	0.001871764	0.835288368 Hartree
104	RY(2)N8	104	0.001790386	1.237934647 Hartree
105	RY(3)N8	105	0.000106549	1.014175798 Hartree
106	RY(4)N8	106	0.000017545	2.105617271 Hartree
107	RY(5)N8	107	0.000014259	1.854868685 Hartree
108	RY(6)N8	108	0.000008985	1.877274470 Hartree
109	RY(7)N8	109	0.000009696	1.905923215 Hartree
110	RY(8)N8	110	0.000003789	1.829805562 Hartree
111	RY(9)N8	111	0.000000228	2.998068071 Hartree
112	RY(10)N8	112	0.000000698	2.601156471 Hartree
113	RY(1)H9	113	0.001377143	0.587951388 Hartree
114	RY(1)H10	114	0.001377143	0.587951388 Hartree
115	RY(1)H11	115	0.001185099	0.581425506 Hartree
116	RY(1)H12	116	0.001111586	0.589483672 Hartree
117	RY(1)H13	117	0.001111586	0.589483672 Hartree

... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN