WebMO Job Summary

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C6H7N
Symmetry	CS
Basis	6-31G(d)
RHF Energy	-285.728909722 Hartree
MP2 Energy	-286.65025073616 Hartree
Dipole Moment	1.5723 Debye
Server	batch (360238)
CPU time	53 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.6093522	0.18710784912
b	2.5878391	0.08632102079
c	1.7745362	0.05919215619

Atom	Symbol	Charge
1	C	-0.180127
2	C	-0.232291
3	C	-0.180127
4	C	-0.252496
5	C	0.287962
6	C	-0.252496
7	H	0.192151
8	N	-0.879779
9	H	0.355277
10	H	0.355277
11	H	0.192151
12	H	0.199971
13	H	0.194559
14	H	0.199971

Display Range		- / 119
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-15.56581 Hartree
2	-	2	-11.27459 Hartree
3	-	2	-11.23401 Hartree
4	-	2	-11.23398 Hartree
5	-	2	-11.22302 Hartree
6	-	2	-11.22301 Hartree
7	-	2	-11.21918 Hartree
8	-	2	-1.21614 Hartree
9	-	2	-1.11929 Hartree
10	-	2	-1.00555 Hartree
11	-	2	-0.97941 Hartree
12	-	2	-0.82522 Hartree
13	-	2	-0.80511 Hartree
14	-	2	-0.69664 Hartree
15	-	2	-0.67522 Hartree
16	-	2	-0.64906 Hartree
17	-	2	-0.59185 Hartree
18	-	2	-0.58528 Hartree
19	-	2	-0.57526 Hartree
20	-	2	-0.52689 Hartree
21	-	2	-0.50017 Hartree
22	-	2	-0.48382 Hartree
23	-	2	-0.44226 Hartree
24	-	2	-0.32984 Hartree
25	-	2	-0.29013 Hartree
26	-	0	0.14703 Hartree
27	-	0	0.16461 Hartree
28	-	0	0.22611 Hartree
29	-	0	0.24619 Hartree
30	-	0	0.27246 Hartree
31	-	0	0.31249 Hartree
32	-	0	0.31516 Hartree
33	-	0	0.33908 Hartree
34	-	0	0.34850 Hartree
35	-	0	0.37576 Hartree
36	-	0	0.44307 Hartree
37	-	0	0.48186 Hartree
38	-	0	0.50367 Hartree
39	-	0	0.53220 Hartree
40	-	0	0.54664 Hartree
41	-	0	0.66376 Hartree
42	-	0	0.74181 Hartree
43	-	0	0.75431 Hartree
44	-	0	0.76033 Hartree
45	-	0	0.78946 Hartree
46	-	0	0.81294 Hartree
47	-	0	0.83590 Hartree
48	-	0	0.83886 Hartree
49	-	0	0.83902 Hartree
50	-	0	0.84712 Hartree
51	-	0	0.84754 Hartree
52	-	0	0.86860 Hartree
53	-	0	0.91467 Hartree
54	-	0	0.92557 Hartree
55	-	0	0.97800 Hartree
56	-	0	1.01295 Hartree
57	-	0	1.05515 Hartree
58	-	0	1.11111 Hartree
59	-	0	1.11144 Hartree
60	-	0	1.12102 Hartree
61	-	0	1.12166 Hartree
62	-	0	1.18014 Hartree
63	-	0	1.18319 Hartree
64	-	0	1.19049 Hartree
65	-	0	1.19056 Hartree
66	-	0	1.21527 Hartree
67	-	0	1.23384 Hartree
68	-	0	1.26990 Hartree
69	-	0	1.29639 Hartree
70	-	0	1.34557 Hartree
71	-	0	1.36048 Hartree
72	-	0	1.44021 Hartree
73	-	0	1.44697 Hartree
74	-	0	1.52636 Hartree
75	-	0	1.57844 Hartree
76	-	0	1.65607 Hartree
77	-	0	1.70586 Hartree
78	-	0	1.72137 Hartree
79	-	0	1.76697 Hartree
80	-	0	1.77882 Hartree
81	-	0	1.80080 Hartree
82	-	0	1.80428 Hartree
83	-	0	2.04962 Hartree
84	-	0	2.08894 Hartree
85	-	0	2.13405 Hartree
86	-	0	2.17304 Hartree
87	-	0	2.20383 Hartree
88	-	0	2.24653 Hartree
89	-	0	2.27874 Hartree
90	-	0	2.30935 Hartree
91	-	0	2.38976 Hartree
92	-	0	2.40695 Hartree
93	-	0	2.42681 Hartree
94	-	0	2.46179 Hartree
95	-	0	2.49943 Hartree
96	-	0	2.51971 Hartree
97	-	0	2.57465 Hartree
98	-	0	2.60449 Hartree
99	-	0	2.64474 Hartree
100	-	0	2.79047 Hartree
101	-	0	2.80245 Hartree
102	-	0	2.82118 Hartree
103	-	0	2.91128 Hartree
104	-	0	2.92884 Hartree
105	-	0	3.02000 Hartree
106	-	0	3.07953 Hartree
107	-	0	3.09297 Hartree
108	-	0	3.09732 Hartree
109	-	0	3.18382 Hartree
110	-	0	3.23228 Hartree
111	-	0	3.45709 Hartree
112	-	0	3.79577 Hartree
113	-	0	4.26043 Hartree
114	-	0	4.51757 Hartree
115	-	0	4.54643 Hartree
116	-	0	4.55944 Hartree
117	-	0	4.75959 Hartree
118	-	0	4.78932 Hartree
119	-	0	5.12403 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.18766
2	C	-0.28583
3	C	-0.18766
4	C	-0.29949
5	C	0.21997
6	C	-0.29949
7	H	0.22470
8	N	-0.88525
9	H	0.39385
10	H	0.39385
11	H	0.22470
12	H	0.22957
13	H	0.22915
14	H	0.22957

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999094888	-11.074635173 Hartree
2	C1 Val(2S)	0.954945779	-0.152470034 Hartree
3	C1 Ryd(3S)	0.000683450	1.459213018 Hartree
4	C1 Ryd(4S)	0.000022175	4.363547212 Hartree
5	C1 Val(2p)	0.960212391	-0.037671519 Hartree
6	C1 Ryd(3p)	0.001241597	0.856370117 Hartree
7	C1 Val(2p)	1.089706956	-0.007738806 Hartree
8	C1 Ryd(3p)	0.006469779	1.017356408 Hartree
9	C1 Val(2p)	1.163679107	-0.025416629 Hartree
10	C1 Ryd(3p)	0.006682585	1.268510220 Hartree
11	C1 Ryd(3d)	0.000882029	2.219231190 Hartree
12	C1 Ryd(3d)	0.000658291	2.135261619 Hartree
13	C1 Ryd(3d)	0.001371492	2.718785305 Hartree
14	C1 Ryd(3d)	0.000773074	2.685684431 Hartree
15	C1 Ryd(3d)	0.001237787	2.645249075 Hartree
16	C2 Cor(1S)	1.999075049	-11.061333665 Hartree
17	C2 Val(2S)	0.953417499	-0.147692897 Hartree
18	C2 Ryd(3S)	0.000635249	1.469740532 Hartree
19	C2 Ryd(4S)	0.000014525	4.370691915 Hartree
20	C2 Val(2p)	1.062731179	-0.055012220 Hartree
21	C2 Ryd(3p)	0.002080669	0.862754584 Hartree
22	C2 Val(2p)	1.193923668	-0.026811472 Hartree
23	C2 Ryd(3p)	0.006147234	1.379219270 Hartree
24	C2 Val(2p)	1.056510887	-0.000025860 Hartree
25	C2 Ryd(3p)	0.006763680	0.909403728 Hartree
26	C2 Ryd(3d)	0.000621535	2.109032070 Hartree
27	C2 Ryd(3d)	0.000610098	2.261213863 Hartree
28	C2 Ryd(3d)	0.001213356	2.742334399 Hartree
29	C2 Ryd(3d)	0.001055187	2.543819418 Hartree
30	C2 Ryd(3d)	0.001033318	2.785203428 Hartree
31	C3 Cor(1S)	1.999094888	-11.074635173 Hartree
32	C3 Val(2S)	0.954945779	-0.152470034 Hartree
33	C3 Ryd(3S)	0.000683450	1.459213018 Hartree
34	C3 Ryd(4S)	0.000022175	4.363547212 Hartree
35	C3 Val(2p)	0.960212391	-0.037671519 Hartree
36	C3 Ryd(3p)	0.001241597	0.856370117 Hartree
37	C3 Val(2p)	1.089706956	-0.007738806 Hartree
38	C3 Ryd(3p)	0.006469779	1.017356408 Hartree
39	C3 Val(2p)	1.163679107	-0.025416629 Hartree
40	C3 Ryd(3p)	0.006682585	1.268510220 Hartree
41	C3 Ryd(3d)	0.000882029	2.219231190 Hartree
42	C3 Ryd(3d)	0.000658291	2.135261619 Hartree
43	C3 Ryd(3d)	0.001371492	2.718785305 Hartree
44	C3 Ryd(3d)	0.000773074	2.685684431 Hartree
45	C3 Ryd(3d)	0.001237787	2.645249075 Hartree
46	C4 Cor(1S)	1.999003665	-11.063474669 Hartree
47	C4 Val(2S)	0.947739862	-0.146530881 Hartree
48	C4 Ryd(3S)	0.000672304	1.500757415 Hartree
49	C4 Ryd(4S)	0.000019833	4.340124636 Hartree
50	C4 Val(2p)	1.084166600	-0.066108219 Hartree
51	C4 Ryd(3p)	0.001564811	0.864124785 Hartree
52	C4 Val(2p)	1.101736224	-0.018705915 Hartree
53	C4 Ryd(3p)	0.006117214	1.062734972 Hartree
54	C4 Val(2p)	1.148215575	-0.022635558 Hartree
55	C4 Ryd(3p)	0.005787675	1.271388905 Hartree
56	C4 Ryd(3d)	0.000609467	2.219790450 Hartree
57	C4 Ryd(3d)	0.000618711	2.155060061 Hartree
58	C4 Ryd(3d)	0.001417565	2.727297327 Hartree
59	C4 Ryd(3d)	0.000728438	2.712637957 Hartree
60	C4 Ryd(3d)	0.001089643	2.673495363 Hartree
61	C5 Cor(1S)	1.998948007	-11.117298906 Hartree
62	C5 Val(2S)	0.843765988	-0.092686532 Hartree
63	C5 Ryd(3S)	0.001090984	1.192474806 Hartree
64	C5 Ryd(4S)	0.000066975	4.490118671 Hartree
65	C5 Val(2p)	0.922134383	-0.026729726 Hartree
66	C5 Ryd(3p)	0.001895704	0.901419876 Hartree
67	C5 Val(2p)	0.899360335	0.036043669 Hartree
68	C5 Ryd(3p)	0.007236604	1.247071456 Hartree
69	C5 Val(2p)	1.093237458	-0.020407327 Hartree
70	C5 Ryd(3p)	0.005144801	1.135312798 Hartree
71	C5 Ryd(3d)	0.002146818	2.241903809 Hartree
72	C5 Ryd(3d)	0.000844500	2.227504736 Hartree
73	C5 Ryd(3d)	0.001411438	2.801762722 Hartree
74	C5 Ryd(3d)	0.001360960	2.653133392 Hartree
75	C5 Ryd(3d)	0.001384711	2.752181556 Hartree
76	C6 Cor(1S)	1.999003665	-11.063474669 Hartree
77	C6 Val(2S)	0.947739862	-0.146530881 Hartree
78	C6 Ryd(3S)	0.000672304	1.500757415 Hartree
79	C6 Ryd(4S)	0.000019833	4.340124636 Hartree
80	C6 Val(2p)	1.084166600	-0.066108219 Hartree
81	C6 Ryd(3p)	0.001564811	0.864124785 Hartree
82	C6 Val(2p)	1.101736224	-0.018705915 Hartree
83	C6 Ryd(3p)	0.006117214	1.062734972 Hartree
84	C6 Val(2p)	1.148215575	-0.022635558 Hartree
85	C6 Ryd(3p)	0.005787675	1.271388905 Hartree
86	C6 Ryd(3d)	0.000609467	2.219790450 Hartree
87	C6 Ryd(3d)	0.000618711	2.155060061 Hartree
88	C6 Ryd(3d)	0.001417565	2.727297327 Hartree
89	C6 Ryd(3d)	0.000728438	2.712637957 Hartree
90	C6 Ryd(3d)	0.001089643	2.673495363 Hartree
91	H7 Val(1S)	0.774686759	0.187234188 Hartree
92	H7 Ryd(2S)	0.000610372	0.732892697 Hartree
93	N8 Cor(1S)	1.999532364	-15.397197086 Hartree
94	N8 Val(2S)	1.379103999	-0.679872434 Hartree
95	N8 Ryd(3S)	0.000115067	1.767691437 Hartree
96	N8 Ryd(4S)	0.000017197	4.141137997 Hartree
97	N8 Val(2p)	1.792340213	-0.353196958 Hartree
98	N8 Ryd(3p)	0.004287509	1.035577399 Hartree
99	N8 Val(2p)	1.310244252	-0.214554630 Hartree
100	N8 Ryd(3p)	0.002506484	1.028334536 Hartree
101	N8 Val(2p)	1.388530457	-0.223887299 Hartree
102	N8 Ryd(3p)	0.002483260	1.235157324 Hartree
103	N8 Ryd(3d)	0.001262477	2.244037074 Hartree
104	N8 Ryd(3d)	0.002059020	2.484675882 Hartree
105	N8 Ryd(3d)	0.000501942	2.514548314 Hartree
106	N8 Ryd(3d)	0.001317893	2.624589255 Hartree
107	N8 Ryd(3d)	0.000943320	2.414913728 Hartree
108	H9 Val(1S)	0.605166562	0.268207030 Hartree
109	H9 Ryd(2S)	0.000983209	0.757791734 Hartree
110	H10 Val(1S)	0.605166562	0.268207030 Hartree
111	H10 Ryd(2S)	0.000983209	0.757791734 Hartree
112	H11 Val(1S)	0.774686759	0.187234188 Hartree
113	H11 Ryd(2S)	0.000610372	0.732892697 Hartree
114	H12 Val(1S)	0.769938363	0.198205105 Hartree
115	H12 Ryd(2S)	0.000487299	0.721211574 Hartree
116	H13 Val(1S)	0.770397451	0.203519262 Hartree
117	H13 Ryd(2S)	0.000451237	0.726140504 Hartree
118	H14 Val(1S)	0.769938363	0.198205105 Hartree
119	H14 Ryd(2S)	0.000487299	0.721211574 Hartree

Display Range		- / 119
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(35.43%)p1.82(64.49%)d0.00(0.09%)	1.001954561	-0.016464784 Hartree
2	BD(1)C2(C1) 2s(34.94%)p1.86(64.97%)d0.00(0.09%)	0.993503206	-0.009063644 Hartree
3	BD(2)C1(C2) 1s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.961332849	-0.040992891 Hartree
4	BD(2)C2(C1) 2s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.064410739	-0.059290341 Hartree
5	BD(1)C1(C6) 1s(35.11%)p1.85(64.80%)d0.00(0.09%)	0.989657143	-0.009185923 Hartree
6	BD(1)C6(C1) 6s(35.96%)p1.78(63.95%)d0.00(0.08%)	1.002794291	-0.017849181 Hartree
7	BD(1)C1(H14) 1s(29.41%)p2.40(70.48%)d0.00(0.11%)	1.223756239	-0.129950013 Hartree
8	BD(1)H14(C1) 14s(100.00%)	0.769937600	0.198846393 Hartree
9	BD(1)C2(C3) 2s(34.94%)p1.86(64.97%)d0.00(0.09%)	0.993502329	-0.009063214 Hartree
10	BD(1)C3(C2) 3s(35.43%)p1.82(64.49%)d0.00(0.09%)	1.001954705	-0.016464943 Hartree
11	BD(1)C2(H13) 2s(30.07%)p2.32(69.83%)d0.00(0.10%)	1.224118840	-0.125081546 Hartree
12	BD(1)H13(C2) 13s(100.00%)	0.770396662	0.204172391 Hartree
13	BD(1)C3(C4) 3s(35.11%)p1.85(64.80%)d0.00(0.09%)	0.989657085	-0.009185529 Hartree
14	BD(1)C4(C3) 4s(35.96%)p1.78(63.95%)d0.00(0.08%)	1.002793888	-0.017851485 Hartree
15	BD(2)C3(C4) 3s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.961328350	-0.040911695 Hartree
16	BD(2)C4(C3) 4s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.085483391	-0.069080190 Hartree
17	BD(1)C3(H12) 3s(29.41%)p2.40(70.48%)d0.00(0.11%)	1.223755592	-0.129949074 Hartree
18	BD(1)H12(C3) 12s(100.00%)	0.769937600	0.198846393 Hartree
19	BD(1)C4(C5) 4s(34.54%)p1.89(65.36%)d0.00(0.09%)	0.982677675	-0.011294867 Hartree
20	BD(1)C5(C4) 5s(35.75%)p1.80(64.17%)d0.00(0.09%)	1.014063147	-0.037248738 Hartree
21	BD(1)C4(H11) 4s(29.43%)p2.39(70.47%)d0.00(0.10%)	1.218614840	-0.129445060 Hartree
22	BD(1)H11(C4) 11s(100.00%)	0.774685645	0.188004378 Hartree
23	BD(1)C5(C6) 5s(35.75%)p1.79(64.16%)d0.00(0.09%)	1.014082800	-0.037281061 Hartree
24	BD(1)C6(C5) 6s(34.54%)p1.89(65.37%)d0.00(0.09%)	0.982681693	-0.011294495 Hartree
25	BD(2)C5(C6) 5s(0.03%)p99.99(99.89%)d3.15(0.08%)	0.923475996	-0.031241443 Hartree
26	BD(2)C6(C5) 6s(0.01%)p1.00(99.93%)d0.00(0.06%)	1.085497603	-0.069190518 Hartree
27	BD(1)C5(N8) 5s(28.29%)p2.53(71.51%)d0.01(0.20%)	0.813176472	0.018636723 Hartree
28	BD(1)N8(C5) 8s(35.51%)p1.81(64.39%)d0.00(0.10%)	1.193924511	-0.307001032 Hartree
29	BD(1)C6(H7) 6s(29.44%)p2.39(70.47%)d0.00(0.10%)	1.218602938	-0.129441896 Hartree
30	BD(1)H7(C6) 7s(100.00%)	0.774685645	0.188004378 Hartree
31	BD(1)N8(H9) 8s(24.99%)p3.00(74.89%)d0.00(0.12%)	1.389892588	-0.349138400 Hartree
32	BD(1)H9(N8) 9s(100.00%)	0.605163693	0.269855403 Hartree
33	BD(1)N8(H10) 8s(24.99%)p3.00(74.89%)d0.00(0.12%)	1.389892588	-0.349138400 Hartree
34	BD(1)H10(N8) 10s(100.00%)	0.605163693	0.269855403 Hartree
35	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999097879	-11.075070845 Hartree
36	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999077961	-11.061829679 Hartree
37	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999097880	-11.075070857 Hartree
38	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999006763	-11.064008028 Hartree
39	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998945697	-11.117791770 Hartree
40	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999006714	-11.064006206 Hartree
41	CR(1)N8 s(100.00%)p0.00(0.00%)	1.999533683	-15.397367475 Hartree
42	LP(1)N8 s(14.44%)p5.92(85.50%)d0.00(0.06%)	1.906858583	-0.453400380 Hartree
43	RY*(1)C1 s(1.01%)p93.62(94.88%)d4.06(4.11%)	0.006133275	1.481769189 Hartree
44	RY*(2)C1 s(0.16%)p99.99(99.51%)d2.12(0.33%)	0.003704388	0.900060503 Hartree
45	RY*(3)C1 s(0.03%)p8.59(0.27%)d99.99(99.70%)	0.001155822	2.254065998 Hartree
46	RY*(4)C1 s(0.13%)p99.99(93.19%)d53.21(6.68%)	0.000507627	0.922249093 Hartree
47	RY*(5)C1 s(93.59%)p0.01(0.52%)d0.06(5.89%)	0.000216418	1.441692064 Hartree
48	RY*(6)C1 s(0.60%)p0.73(0.44%)d99.99(98.96%)	0.000112585	2.717372269 Hartree
49	RY*(7)C1 s(0.54%)p3.78(2.06%)d99.99(97.40%)	0.000014029	2.461281596 Hartree
50	RY*(8)C1 s(98.07%)p0.00(0.22%)d0.02(1.71%)	0.000011599	4.373831973 Hartree
51	RY*(9)C1 s(4.23%)p0.67(2.82%)d21.96(92.95%)	0.000005844	2.711033083 Hartree
52	RY*(10)C1 s(1.69%)p3.78(6.40%)d54.24(91.90%)	0.000001122	2.079585122 Hartree
53	RY*(1)C2 s(0.82%)p99.99(94.94%)d5.14(4.24%)	0.005856860	1.486001579 Hartree
54	RY*(2)C2 s(0.00%)p1.00(99.64%)d0.00(0.36%)	0.003412479	0.896978506 Hartree
55	RY*(3)C2 s(0.00%)p1.00(92.33%)d0.08(7.67%)	0.000947235	0.949890006 Hartree
56	RY*(4)C2 s(0.00%)p1.00(3.42%)d28.28(96.58%)	0.000694543	2.212910727 Hartree
57	RY*(5)C2 s(93.19%)p0.00(0.19%)d0.07(6.62%)	0.000168416	1.552980196 Hartree
58	RY*(6)C2 s(0.00%)p1.00(0.47%)d99.99(99.53%)	0.000112647	2.730500702 Hartree
59	RY*(7)C2 s(99.87%)p0.00(0.12%)d0.00(0.01%)	0.000007937	4.318511501 Hartree
60	RY*(8)C2 s(0.09%)p16.51(1.43%)d99.99(98.49%)	0.000015581	2.511898078 Hartree
61	RY*(9)C2 s(0.00%)p1.00(4.32%)d22.16(95.68%)	0.000000037	2.074506033 Hartree
62	RY*(10)C2 s(6.07%)p0.57(3.45%)d14.90(90.48%)	0.000004322	2.672688189 Hartree
63	RY*(1)C3 s(1.01%)p93.59(94.88%)d4.05(4.11%)	0.006133480	1.481776533 Hartree
64	RY*(2)C3 s(0.16%)p99.99(99.51%)d2.12(0.33%)	0.003704400	0.900060026 Hartree
65	RY*(3)C3 s(0.04%)p17.73(0.74%)d99.99(99.22%)	0.001164104	2.246814434 Hartree
66	RY*(4)C3 s(0.10%)p99.99(92.76%)d73.05(7.15%)	0.000504171	0.929224985 Hartree
67	RY*(5)C3 s(93.61%)p0.01(0.51%)d0.06(5.88%)	0.000216436	1.441697068 Hartree
68	RY*(6)C3 s(0.60%)p0.73(0.44%)d99.99(98.96%)	0.000112585	2.717372210 Hartree
69	RY*(7)C3 s(0.54%)p3.78(2.06%)d99.99(97.40%)	0.000014029	2.461279854 Hartree
70	RY*(8)C3 s(98.07%)p0.00(0.22%)d0.02(1.71%)	0.000011596	4.373697461 Hartree
71	RY*(9)C3 s(4.23%)p0.67(2.82%)d21.96(92.95%)	0.000005845	2.711244764 Hartree
72	RY*(10)C3 s(1.69%)p3.78(6.39%)d54.36(91.92%)	0.000001121	2.079691195 Hartree
73	RY*(1)C4 s(0.06%)p99.99(96.19%)d58.75(3.75%)	0.005491039	1.468756026 Hartree
74	RY*(2)C4 s(0.35%)p99.99(98.72%)d2.70(0.93%)	0.003588265	0.952233258 Hartree
75	RY*(3)C4 s(0.03%)p99.99(78.93%)d99.99(21.03%)	0.000833871	1.148071356 Hartree
76	RY*(4)C4 s(1.05%)p17.55(18.44%)d76.65(80.51%)	0.000639747	1.990059847 Hartree
77	RY*(5)C4 s(92.38%)p0.01(0.55%)d0.08(7.07%)	0.000219388	1.435682345 Hartree
78	RY*(6)C4 s(2.70%)p0.44(1.19%)d35.65(96.11%)	0.000083652	2.679015766 Hartree
79	RY*(7)C4 s(0.00%)p1.00(2.61%)d37.36(97.39%)	0.000015638	2.095062522 Hartree
80	RY*(8)C4 s(99.84%)p0.00(0.07%)d0.00(0.09%)	0.000011802	4.454805260 Hartree
81	RY*(9)C4 s(0.52%)p4.70(2.44%)d99.99(97.05%)	0.000019171	2.510779392 Hartree
82	RY*(10)C4 s(3.13%)p0.37(1.15%)d30.62(95.72%)	0.000008459	2.767170489 Hartree
83	RY*(1)C5 s(2.75%)p33.72(92.80%)d1.62(4.45%)	0.006004213	1.378241009 Hartree
84	RY*(2)C5 s(0.00%)p1.00(96.52%)d0.04(3.48%)	0.005098861	1.197415407 Hartree
85	RY*(3)C5 s(3.60%)p5.12(18.40%)d21.69(78.00%)	0.002424106	1.958298072 Hartree
86	RY*(4)C5 s(2.22%)p4.98(11.06%)d39.05(86.72%)	0.001048590	2.076376809 Hartree
87	RY*(5)C5 s(21.43%)p2.10(45.06%)d1.56(33.51%)	0.000933839	1.530846373 Hartree
88	RY*(6)C5 s(0.01%)p99.99(3.57%)d99.99(96.42%)	0.000364839	2.727764979 Hartree
89	RY*(7)C5 s(46.94%)p0.61(28.75%)d0.52(24.31%)	0.000268011	1.397913232 Hartree
90	RY*(8)C5 s(22.42%)p0.15(3.38%)d3.31(74.20%)	0.000108205	2.523779595 Hartree
91	RY*(9)C5 s(98.54%)p0.01(0.60%)d0.01(0.86%)	0.000027420	4.167302196 Hartree
92	RY*(10)C5 s(2.27%)p0.06(0.14%)d42.92(97.59%)	0.000007473	2.668793618 Hartree
93	RY*(1)C6 s(0.06%)p99.99(96.18%)d58.11(3.75%)	0.005493515	1.468844524 Hartree
94	RY*(2)C6 s(0.34%)p99.99(98.73%)d2.69(0.92%)	0.003587223	0.952012830 Hartree
95	RY*(3)C6 s(0.08%)p99.99(97.21%)d32.13(2.70%)	0.000797161	0.887032547 Hartree
96	RY*(4)C6 s(0.91%)p0.25(0.23%)d99.99(98.87%)	0.000668134	2.251457822 Hartree
97	RY*(5)C6 s(92.46%)p0.01(0.53%)d0.08(7.01%)	0.000219507	1.434910226 Hartree
98	RY*(6)C6 s(2.70%)p0.44(1.19%)d35.55(96.11%)	0.000083671	2.679006593 Hartree
99	RY*(7)C6 s(0.00%)p1.00(2.55%)d38.19(97.45%)	0.000015701	2.095599683 Hartree
100	RY*(8)C6 s(99.84%)p0.00(0.07%)d0.00(0.08%)	0.000011802	4.455164853 Hartree
101	RY*(9)C6 s(0.52%)p4.70(2.44%)d99.99(97.05%)	0.000019173	2.510724620 Hartree
102	RY*(10)C6 s(3.13%)p0.37(1.15%)d30.63(95.72%)	0.000008460	2.766985227 Hartree
103	RY*(1)H7 s(100.00%)	0.000611485	0.732122508 Hartree
104	RY*(1)N8 s(2.55%)p35.44(90.46%)d2.74(6.98%)	0.002524307	1.085850413 Hartree
105	RY*(2)N8 s(0.00%)p1.00(94.16%)d0.06(5.84%)	0.002384460	1.328863196 Hartree
106	RY*(3)N8 s(12.78%)p6.29(80.34%)d0.54(6.88%)	0.000156753	1.270536208 Hartree
107	RY*(4)N8 s(65.93%)p0.26(17.25%)d0.26(16.82%)	0.000043117	1.902091672 Hartree
108	RY*(5)N8 s(98.76%)p0.01(0.93%)d0.00(0.31%)	0.000000999	4.041200556 Hartree
109	RY*(6)N8 s(0.13%)p74.43(9.52%)d99.99(90.35%)	0.000004044	2.125811860 Hartree
110	RY*(7)N8 s(0.00%)p1.00(0.21%)d99.99(99.79%)	0.000010103	2.466319013 Hartree
111	RY*(8)N8 s(0.00%)p1.00(5.80%)d16.25(94.20%)	0.000008787	2.433222633 Hartree
112	RY*(9)N8 s(0.48%)p1.39(0.67%)d99.99(98.85%)	0.000007984	2.621913065 Hartree
113	RY*(10)N8 s(19.45%)p0.05(0.97%)d4.09(79.57%)	0.000002948	2.202191611 Hartree
114	RY*(1)H9 s(100.00%)	0.000986078	0.756143360 Hartree
115	RY*(1)H10 s(100.00%)	0.000986078	0.756143360 Hartree
116	RY*(1)H11 s(100.00%)	0.000611485	0.732122508 Hartree
117	RY*(1)H12 s(100.00%)	0.000488062	0.720570286 Hartree
118	RY*(1)H13 s(100.00%)	0.000452027	0.725487376 Hartree
119	RY*(1)H14 s(100.00%)	0.000488062	0.720570286 Hartree

Display Range		- / 119
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1668, 1669	1.981465362	-0.900319611 Hartree
2	BD(2)C1-C2	1670, 1671	1.675291646	-0.292404454 Hartree
3	BD(1)C1-C6	1672, 1673	1.979967401	-0.904462888 Hartree
4	BD(1)C1-H14	1674, 1675	1.984208299	-0.692221185 Hartree
5	BD(1)C2-C3	1676, 1677	1.981464901	-0.900319188 Hartree
6	BD(1)C2-H13	1678, 1679	1.984576000	-0.686672874 Hartree
7	BD(1)C3-C4	1680, 1681	1.979968453	-0.904468316 Hartree
8	BD(2)C3-C4	1682, 1683	1.700439129	-0.300465757 Hartree
9	BD(1)C3-H12	1684, 1685	1.984207724	-0.692220648 Hartree
10	BD(1)C4-C5	1686, 1687	1.976427117	-0.907632250 Hartree
11	BD(1)C4-H11	1688, 1689	1.983377998	-0.689701179 Hartree
12	BD(1)C5-C6	1690, 1691	1.976435422	-0.907642113 Hartree
13	BD(2)C5-C6	1692, 1693	1.638165615	-0.291497307 Hartree
14	BD(1)C5-N8	1694, 1695	1.992835006	-1.008080021 Hartree
15	BD(1)C6-H7	1696, 1697	1.983367009	-0.689700964 Hartree
16	BD(1)N8-H9	1698, 1699	1.989936828	-0.825532186 Hartree
17	BD(1)N8-H10	1700, 1701	1.989936829	-0.825532186 Hartree
18	CR(1)C1	1702	1.999097879	-11.075070845 Hartree
19	CR(1)C2	1703	1.999077961	-11.061829679 Hartree
20	CR(1)C3	1704	1.999097880	-11.075070857 Hartree
21	CR(1)C4	1705	1.999006763	-11.064008028 Hartree
22	CR(1)C5	1706	1.998945697	-11.117791770 Hartree
23	CR(1)C6	1707	1.999006714	-11.064006206 Hartree
24	CR(1)N8	1708	1.999533683	-15.397367475 Hartree
25	LP(1)N8	1709	1.906858583	-0.453400380 Hartree
26	RY*(1)C1	1710	0.006133275	1.481769189 Hartree
27	RY*(2)C1	1711	0.003704388	0.900060503 Hartree
28	RY*(3)C1	1712	0.001155822	2.254065998 Hartree
29	RY*(4)C1	1713	0.000507627	0.922249093 Hartree
30	RY*(5)C1	1714	0.000216418	1.441692064 Hartree
31	RY*(6)C1	1715	0.000112585	2.717372269 Hartree
32	RY*(7)C1	1716	0.000014029	2.461281596 Hartree
33	RY*(8)C1	1717	0.000011599	4.373831973 Hartree
34	RY*(9)C1	1718	0.000005844	2.711033083 Hartree
35	RY*(10)C1	1719	0.000001122	2.079585122 Hartree
36	RY*(1)C2	1720	0.005856860	1.486001579 Hartree
37	RY*(2)C2	1721	0.003412479	0.896978506 Hartree
38	RY*(3)C2	1722	0.000947235	0.949890006 Hartree
39	RY*(4)C2	1723	0.000694543	2.212910727 Hartree
40	RY*(5)C2	1724	0.000168416	1.552980196 Hartree
41	RY*(6)C2	1725	0.000112647	2.730500702 Hartree
42	RY*(7)C2	1726	0.000007937	4.318511501 Hartree
43	RY*(8)C2	1727	0.000015581	2.511898078 Hartree
44	RY*(9)C2	1728	0.000000037	2.074506033 Hartree
45	RY*(10)C2	1729	0.000004322	2.672688189 Hartree
46	RY*(1)C3	1730	0.006133480	1.481776533 Hartree
47	RY*(2)C3	1731	0.003704400	0.900060026 Hartree
48	RY*(3)C3	1732	0.001164104	2.246814434 Hartree
49	RY*(4)C3	1733	0.000504171	0.929224985 Hartree
50	RY*(5)C3	1734	0.000216436	1.441697068 Hartree
51	RY*(6)C3	1735	0.000112585	2.717372210 Hartree
52	RY*(7)C3	1736	0.000014029	2.461279854 Hartree
53	RY*(8)C3	1737	0.000011596	4.373697461 Hartree
54	RY*(9)C3	1738	0.000005845	2.711244764 Hartree
55	RY*(10)C3	1739	0.000001121	2.079691195 Hartree
56	RY*(1)C4	1740	0.005491039	1.468756026 Hartree
57	RY*(2)C4	1741	0.003588265	0.952233258 Hartree
58	RY*(3)C4	1742	0.000833871	1.148071356 Hartree
59	RY*(4)C4	1743	0.000639747	1.990059847 Hartree
60	RY*(5)C4	1744	0.000219388	1.435682345 Hartree
61	RY*(6)C4	1745	0.000083652	2.679015766 Hartree
62	RY*(7)C4	1746	0.000015638	2.095062522 Hartree
63	RY*(8)C4	1747	0.000011802	4.454805260 Hartree
64	RY*(9)C4	1748	0.000019171	2.510779392 Hartree
65	RY*(10)C4	1749	0.000008459	2.767170489 Hartree
66	RY*(1)C5	1750	0.006004213	1.378241009 Hartree
67	RY*(2)C5	1751	0.005098861	1.197415407 Hartree
68	RY*(3)C5	1752	0.002424106	1.958298072 Hartree
69	RY*(4)C5	1753	0.001048590	2.076376809 Hartree
70	RY*(5)C5	1754	0.000933839	1.530846373 Hartree
71	RY*(6)C5	1755	0.000364839	2.727764979 Hartree
72	RY*(7)C5	1756	0.000268011	1.397913232 Hartree
73	RY*(8)C5	1757	0.000108205	2.523779595 Hartree
74	RY*(9)C5	1758	0.000027420	4.167302196 Hartree
75	RY*(10)C5	1759	0.000007473	2.668793618 Hartree
76	RY*(1)C6	1760	0.005493515	1.468844524 Hartree
77	RY*(2)C6	1761	0.003587223	0.952012830 Hartree
78	RY*(3)C6	1762	0.000797161	0.887032547 Hartree
79	RY*(4)C6	1763	0.000668134	2.251457822 Hartree
80	RY*(5)C6	1764	0.000219507	1.434910226 Hartree
81	RY*(6)C6	1765	0.000083671	2.679006593 Hartree
82	RY*(7)C6	1766	0.000015701	2.095599683 Hartree
83	RY*(8)C6	1767	0.000011802	4.455164853 Hartree
84	RY*(9)C6	1768	0.000019173	2.510724620 Hartree
85	RY*(10)C6	1769	0.000008460	2.766985227 Hartree
86	RY*(1)H7	1770	0.000611485	0.732122508 Hartree
87	RY*(1)N8	1771	0.002524307	1.085850413 Hartree
88	RY*(2)N8	1772	0.002384460	1.328863196 Hartree
89	RY*(3)N8	1773	0.000156753	1.270536208 Hartree
90	RY*(4)N8	1774	0.000043117	1.902091672 Hartree
91	RY*(5)N8	1775	0.000000999	4.041200556 Hartree
92	RY*(6)N8	1776	0.000004044	2.125811860 Hartree
93	RY*(7)N8	1777	0.000010103	2.466319013 Hartree
94	RY*(8)N8	1778	0.000008787	2.433222633 Hartree
95	RY*(9)N8	1779	0.000007984	2.621913065 Hartree
96	RY*(10)N8	1780	0.000002948	2.202191611 Hartree
97	RY*(1)H9	1781	0.000986078	0.756143360 Hartree
98	RY*(1)H10	1782	0.000986078	0.756143360 Hartree
99	RY*(1)H11	1783	0.000611485	0.732122508 Hartree
100	RY*(1)H12	1784	0.000488062	0.720570286 Hartree
101	RY*(1)H13	1785	0.000452027	0.725487376 Hartree
102	RY*(1)H14	1786	0.000488062	0.720570286 Hartree
103	BD*(1)C1-C2		0.013992403	0.874791183 Hartree
104	BD*(2)C1-C2		0.350451943	0.192121222 Hartree
105	BD*(1)C1-C6		0.012484032	0.877427783 Hartree
106	BD*(1)C1-H14		0.009485540	0.761117564 Hartree
107	BD*(1)C2-C3		0.013992132	0.874791031 Hartree
108	BD*(1)C2-H13		0.009939502	0.765763720 Hartree
109	BD*(1)C3-C4		0.012482519	0.877431301 Hartree
110	BD*(2)C3-C4		0.346372611	0.190473872 Hartree
111	BD*(1)C3-H12		0.009485469	0.761117967 Hartree
112	BD*(1)C4-C5		0.020313704	0.859088645 Hartree
113	BD*(1)C4-H11		0.009922487	0.748260496 Hartree
114	BD*(1)C5-C6		0.020329070	0.859066557 Hartree
115	BD*(2)C5-C6		0.370807985	0.191065347 Hartree
116	BD*(1)C5-N8		0.014265976	0.719715712 Hartree
117	BD*(1)C6-H7		0.009921574	0.748263446 Hartree
118	BD*(1)N8-H9		0.005119452	0.746249189 Hartree
119	BD*(1)N8-H10		0.005119452	0.746249189 Hartree

WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C.