WebMO Job Summary

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C6H8NO(1+)
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-360.888941921 Hartree
MP2 Energy	-361.98563257189 Hartree
Dipole Moment	6.5204 Debye
Server	batch (273019)
CPU time	110.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.3847338	0.17961538579
b	1.4273270	0.04761050393
c	1.1354184	0.03787348113

Atom	Symbol	Charge
1	C	-0.151520
2	C	0.181884
3	C	-0.180865
4	C	-0.257006
5	C	0.377700
6	C	-0.261022
7	H	0.254489
8	N	-0.916256
9	H	0.403230
10	H	0.404124
11	H	0.254038
12	H	0.261651
13	O	-0.768538
14	H	0.558853
15	H	0.558492
16	H	0.280745

Display Range		- / 136
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.92617 Hartree
2	-	2	-15.70746 Hartree
3	-	2	-11.47831 Hartree
4	-	2	-11.44534 Hartree
5	-	2	-11.42342 Hartree
6	-	2	-11.41754 Hartree
7	-	2	-11.38870 Hartree
8	-	2	-11.38571 Hartree
9	-	2	-1.70607 Hartree
10	-	2	-1.37365 Hartree
11	-	2	-1.30260 Hartree
12	-	2	-1.18796 Hartree
13	-	2	-1.15787 Hartree
14	-	2	-1.04785 Hartree
15	-	2	-1.02299 Hartree
16	-	2	-1.00698 Hartree
17	-	2	-0.92383 Hartree
18	-	2	-0.88162 Hartree
19	-	2	-0.85711 Hartree
20	-	2	-0.82381 Hartree
21	-	2	-0.77138 Hartree
22	-	2	-0.76777 Hartree
23	-	2	-0.73699 Hartree
24	-	2	-0.71838 Hartree
25	-	2	-0.69144 Hartree
26	-	2	-0.65916 Hartree
27	-	2	-0.61402 Hartree
28	-	2	-0.50319 Hartree
29	-	2	-0.44886 Hartree
30	-	0	-0.03943 Hartree
31	-	0	-0.02477 Hartree
32	-	0	-0.00952 Hartree
33	-	0	0.05578 Hartree
34	-	0	0.07285 Hartree
35	-	0	0.10766 Hartree
36	-	0	0.13107 Hartree
37	-	0	0.17163 Hartree
38	-	0	0.17844 Hartree
39	-	0	0.19646 Hartree
40	-	0	0.21170 Hartree
41	-	0	0.21421 Hartree
42	-	0	0.26197 Hartree
43	-	0	0.34734 Hartree
44	-	0	0.35928 Hartree
45	-	0	0.36483 Hartree
46	-	0	0.40551 Hartree
47	-	0	0.52711 Hartree
48	-	0	0.55589 Hartree
49	-	0	0.57852 Hartree
50	-	0	0.58221 Hartree
51	-	0	0.61739 Hartree
52	-	0	0.64178 Hartree
53	-	0	0.65582 Hartree
54	-	0	0.66835 Hartree
55	-	0	0.67120 Hartree
56	-	0	0.67581 Hartree
57	-	0	0.68848 Hartree
58	-	0	0.72955 Hartree
59	-	0	0.74594 Hartree
60	-	0	0.75413 Hartree
61	-	0	0.79040 Hartree
62	-	0	0.82009 Hartree
63	-	0	0.82892 Hartree
64	-	0	0.85395 Hartree
65	-	0	0.89097 Hartree
66	-	0	0.90944 Hartree
67	-	0	0.94149 Hartree
68	-	0	0.96387 Hartree
69	-	0	0.97767 Hartree
70	-	0	0.99346 Hartree
71	-	0	1.00850 Hartree
72	-	0	1.04638 Hartree
73	-	0	1.05520 Hartree
74	-	0	1.05806 Hartree
75	-	0	1.08570 Hartree
76	-	0	1.09562 Hartree
77	-	0	1.10279 Hartree
78	-	0	1.12111 Hartree
79	-	0	1.18281 Hartree
80	-	0	1.23650 Hartree
81	-	0	1.26805 Hartree
82	-	0	1.27055 Hartree
83	-	0	1.31155 Hartree
84	-	0	1.35337 Hartree
85	-	0	1.39769 Hartree
86	-	0	1.46311 Hartree
87	-	0	1.49974 Hartree
88	-	0	1.53989 Hartree
89	-	0	1.55869 Hartree
90	-	0	1.56896 Hartree
91	-	0	1.57726 Hartree
92	-	0	1.62552 Hartree
93	-	0	1.62621 Hartree
94	-	0	1.85228 Hartree
95	-	0	1.89111 Hartree
96	-	0	1.91348 Hartree
97	-	0	1.97493 Hartree
98	-	0	1.98320 Hartree
99	-	0	1.99611 Hartree
100	-	0	2.00699 Hartree
101	-	0	2.11274 Hartree
102	-	0	2.11656 Hartree
103	-	0	2.12289 Hartree
104	-	0	2.21963 Hartree
105	-	0	2.22740 Hartree
106	-	0	2.25263 Hartree
107	-	0	2.29794 Hartree
108	-	0	2.31099 Hartree
109	-	0	2.37787 Hartree
110	-	0	2.40464 Hartree
111	-	0	2.41956 Hartree
112	-	0	2.44548 Hartree
113	-	0	2.48437 Hartree
114	-	0	2.56705 Hartree
115	-	0	2.58792 Hartree
116	-	0	2.64011 Hartree
117	-	0	2.67046 Hartree
118	-	0	2.72737 Hartree
119	-	0	2.79261 Hartree
120	-	0	2.80097 Hartree
121	-	0	2.84922 Hartree
122	-	0	2.91009 Hartree
123	-	0	2.97546 Hartree
124	-	0	3.06162 Hartree
125	-	0	3.08432 Hartree
126	-	0	3.11219 Hartree
127	-	0	3.34073 Hartree
128	-	0	3.62601 Hartree
129	-	0	3.98708 Hartree
130	-	0	4.13781 Hartree
131	-	0	4.34276 Hartree
132	-	0	4.37728 Hartree
133	-	0	4.40902 Hartree
134	-	0	4.58632 Hartree
135	-	0	4.65811 Hartree
136	-	0	4.98267 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.19430
2	C	0.18463
3	C	-0.22167
4	C	-0.27962
5	C	0.28448
6	C	-0.28261
7	H	0.25942
8	N	-0.86879
9	H	0.42727
10	H	0.42796
11	H	0.25905
12	H	0.26074
13	O	-0.72140
14	H	0.59556
15	H	0.59510
16	H	0.27418

Display Range		- / 136
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998940510	-11.254829089 Hartree
2	C1 Val(2S)	0.964767772	-0.333884015 Hartree
3	C1 Ryd(3S)	0.000936425	1.258674478 Hartree
4	C1 Ryd(4S)	0.000021645	4.221401577 Hartree
5	C1 Val(2p)	1.113247764	-0.199571344 Hartree
6	C1 Ryd(3p)	0.006667612	0.862022650 Hartree
7	C1 Val(2p)	1.166056345	-0.213276042 Hartree
8	C1 Ryd(3p)	0.006026025	1.088427934 Hartree
9	C1 Val(2p)	0.931031318	-0.207970475 Hartree
10	C1 Ryd(3p)	0.001476681	0.681994633 Hartree
11	C1 Ryd(3d)	0.001421498	2.546944217 Hartree
12	C1 Ryd(3d)	0.001075946	2.034410569 Hartree
13	C1 Ryd(3d)	0.000857730	1.986162335 Hartree
14	C1 Ryd(3d)	0.001003664	2.579253070 Hartree
15	C1 Ryd(3d)	0.000770295	2.476567546 Hartree
16	C2 Cor(1S)	1.998456543	-11.336574354 Hartree
17	C2 Val(2S)	0.857898569	-0.321509211 Hartree
18	C2 Ryd(3S)	0.000798293	1.049421912 Hartree
19	C2 Ryd(4S)	0.000109336	4.311996688 Hartree
20	C2 Val(2p)	0.565434017	-0.099752812 Hartree
21	C2 Ryd(3p)	0.005246952	1.062320732 Hartree
22	C2 Val(2p)	1.109119898	-0.223198936 Hartree
23	C2 Ryd(3p)	0.005040484	0.928894710 Hartree
24	C2 Val(2p)	1.263808619	-0.321913526 Hartree
25	C2 Ryd(3p)	0.003505334	0.687820760 Hartree
26	C2 Ryd(3d)	0.001198106	2.559765864 Hartree
27	C2 Ryd(3d)	0.000396078	2.028163489 Hartree
28	C2 Ryd(3d)	0.001093886	2.054077422 Hartree
29	C2 Ryd(3d)	0.002590075	2.611503499 Hartree
30	C2 Ryd(3d)	0.000672011	2.451479212 Hartree
31	C3 Cor(1S)	1.998931541	-11.261030270 Hartree
32	C3 Val(2S)	0.962515666	-0.340544572 Hartree
33	C3 Ryd(3S)	0.000876400	1.271005262 Hartree
34	C3 Ryd(4S)	0.000028760	4.204421456 Hartree
35	C3 Val(2p)	1.120930122	-0.212999611 Hartree
36	C3 Ryd(3p)	0.006440879	0.837985707 Hartree
37	C3 Val(2p)	1.160898703	-0.217973152 Hartree
38	C3 Ryd(3p)	0.005542526	1.097160820 Hartree
39	C3 Val(2p)	0.958836500	-0.222616913 Hartree
40	C3 Ryd(3p)	0.001549499	0.677604438 Hartree
41	C3 Ryd(3d)	0.001438341	2.534844263 Hartree
42	C3 Ryd(3d)	0.001090361	2.025088808 Hartree
43	C3 Ryd(3d)	0.000852416	1.982785770 Hartree
44	C3 Ryd(3d)	0.000967821	2.577561777 Hartree
45	C3 Ryd(3d)	0.000775389	2.472689552 Hartree
46	C4 Cor(1S)	1.999045974	-11.232905030 Hartree
47	C4 Val(2S)	0.952231497	-0.314318322 Hartree
48	C4 Ryd(3S)	0.000785079	1.265491104 Hartree
49	C4 Ryd(4S)	0.000029027	4.260491097 Hartree
50	C4 Val(2p)	1.073398183	-0.172468876 Hartree
51	C4 Ryd(3p)	0.006246048	0.904649781 Hartree
52	C4 Val(2p)	1.166140127	-0.190084137 Hartree
53	C4 Ryd(3p)	0.006227906	1.134509873 Hartree
54	C4 Val(2p)	1.069493004	-0.224242399 Hartree
55	C4 Ryd(3p)	0.001548712	0.708016808 Hartree
56	C4 Ryd(3d)	0.001317071	2.562003098 Hartree
57	C4 Ryd(3d)	0.000651155	2.056493616 Hartree
58	C4 Ryd(3d)	0.000602738	1.983918001 Hartree
59	C4 Ryd(3d)	0.001164813	2.587407047 Hartree
60	C4 Ryd(3d)	0.000742330	2.474382733 Hartree
61	C5 Cor(1S)	1.999003947	-11.287891875 Hartree
62	C5 Val(2S)	0.843146832	-0.249509829 Hartree
63	C5 Ryd(3S)	0.001210451	1.076362220 Hartree
64	C5 Ryd(4S)	0.000067245	4.293880717 Hartree
65	C5 Val(2p)	0.917903167	-0.120033764 Hartree
66	C5 Ryd(3p)	0.007725427	1.078359852 Hartree
67	C5 Val(2p)	1.084889574	-0.176182380 Hartree
68	C5 Ryd(3p)	0.005593219	1.051421948 Hartree
69	C5 Val(2p)	0.846986863	-0.167844021 Hartree
70	C5 Ryd(3p)	0.001199011	0.750371351 Hartree
71	C5 Ryd(3d)	0.001523158	2.650318509 Hartree
72	C5 Ryd(3d)	0.002931517	2.086596368 Hartree
73	C5 Ryd(3d)	0.000712076	2.055881933 Hartree
74	C5 Ryd(3d)	0.001863706	2.617643394 Hartree
75	C5 Ryd(3d)	0.000768798	2.487235770 Hartree
76	C6 Cor(1S)	1.999043786	-11.230030838 Hartree
77	C6 Val(2S)	0.953500224	-0.312059135 Hartree
78	C6 Ryd(3S)	0.000724382	1.293361173 Hartree
79	C6 Ryd(4S)	0.000026258	4.239315971 Hartree
80	C6 Val(2p)	1.079203339	-0.171026667 Hartree
81	C6 Ryd(3p)	0.006208463	0.914006015 Hartree
82	C6 Val(2p)	1.162402994	-0.186424118 Hartree
83	C6 Ryd(3p)	0.006004571	1.134126190 Hartree
84	C6 Val(2p)	1.069530268	-0.221748544 Hartree
85	C6 Ryd(3p)	0.001471316	0.711256831 Hartree
86	C6 Ryd(3d)	0.001325105	2.566727287 Hartree
87	C6 Ryd(3d)	0.000651704	2.057047698 Hartree
88	C6 Ryd(3d)	0.000611039	1.988667648 Hartree
89	C6 Ryd(3d)	0.001165466	2.589654775 Hartree
90	C6 Ryd(3d)	0.000743097	2.479254008 Hartree
91	H7 Val(1S)	0.740053613	0.071545994 Hartree
92	H7 Ryd(2S)	0.000522050	0.593596689 Hartree
93	N8 Cor(1S)	1.999454872	-15.539310600 Hartree
94	N8 Val(2S)	1.328261312	-0.794543763 Hartree
95	N8 Ryd(3S)	0.000189744	1.524110208 Hartree
96	N8 Ryd(4S)	0.000012654	4.074259400 Hartree
97	N8 Val(2p)	1.304689367	-0.359393875 Hartree
98	N8 Ryd(3p)	0.002787487	0.905765213 Hartree
99	N8 Val(2p)	1.425023060	-0.382119403 Hartree
100	N8 Ryd(3p)	0.002747789	1.279438369 Hartree
101	N8 Val(2p)	1.796724426	-0.497092230 Hartree
102	N8 Ryd(3p)	0.004307679	0.869493353 Hartree
103	N8 Ryd(3d)	0.000816062	2.504089579 Hartree
104	N8 Ryd(3d)	0.000893912	2.095470571 Hartree
105	N8 Ryd(3d)	0.000866852	2.085020295 Hartree
106	N8 Ryd(3d)	0.001144518	2.572320288 Hartree
107	N8 Ryd(3d)	0.000865603	2.348261953 Hartree
108	H9 Val(1S)	0.571926954	0.172133796 Hartree
109	H9 Ryd(2S)	0.000800806	0.607131557 Hartree
110	H10 Val(1S)	0.571243550	0.173035954 Hartree
111	H10 Ryd(2S)	0.000799542	0.607821789 Hartree
112	H11 Val(1S)	0.740420055	0.068124960 Hartree
113	H11 Ryd(2S)	0.000525353	0.590164455 Hartree
114	H12 Val(1S)	0.738781770	0.032142628 Hartree
115	H12 Ryd(2S)	0.000482774	0.546053606 Hartree
116	O13 Cor(1S)	1.999799256	-20.741256504 Hartree
117	O13 Val(2S)	1.635320685	-1.459042622 Hartree
118	O13 Ryd(3S)	0.000961411	1.576902961 Hartree
119	O13 Ryd(4S)	0.000021599	3.823606206 Hartree
120	O13 Val(2p)	1.588037626	-0.724539667 Hartree
121	O13 Ryd(3p)	0.001042203	1.144270387 Hartree
122	O13 Val(2p)	1.902348042	-0.819918816 Hartree
123	O13 Ryd(3p)	0.002385360	1.077996354 Hartree
124	O13 Val(2p)	1.584414012	-0.730010234 Hartree
125	O13 Ryd(3p)	0.000563787	1.132872158 Hartree
126	O13 Ryd(3d)	0.001138642	2.138192149 Hartree
127	O13 Ryd(3d)	0.001023176	2.114659333 Hartree
128	O13 Ryd(3d)	0.002183279	2.159482659 Hartree
129	O13 Ryd(3d)	0.001484114	2.346476419 Hartree
130	O13 Ryd(3d)	0.000677315	2.200743552 Hartree
131	H14 Val(1S)	0.403720404	0.099670523 Hartree
132	H14 Ryd(2S)	0.000715640	0.492484122 Hartree
133	H15 Val(1S)	0.404168789	0.099146375 Hartree
134	H15 Ryd(2S)	0.000726265	0.491812191 Hartree
135	H16 Val(1S)	0.725363565	0.058695439 Hartree
136	H16 Ryd(2S)	0.000458012	0.555883932 Hartree

Display Range		- / 136
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(33.13%)p2.02(66.77%)d0.00(0.10%)	0.978695523	-0.192219844 Hartree
2	BD(1)C2(C1) 2s(41.03%)p1.44(58.89%)d0.00(0.08%)	1.019435836	-0.236083569 Hartree
3	BD(1)C1(C6) 1s(35.58%)p1.81(64.34%)d0.00(0.08%)	1.010335917	-0.193418137 Hartree
4	BD(1)C6(C1) 6s(35.16%)p1.84(64.75%)d0.00(0.09%)	0.971167949	-0.168894985 Hartree
5	BD(2)C1(C6) 1s(0.00%)p1.00(99.89%)d0.00(0.11%)	0.931879259	-0.210970997 Hartree
6	BD(2)C6(C1) 6s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.070857238	-0.223671199 Hartree
7	BD(1)C1(H16) 1s(31.24%)p2.20(68.67%)d0.00(0.09%)	1.262462823	-0.331455628 Hartree
8	BD(1)H16(C1) 16s(100.00%)	0.725362352	0.059527826 Hartree
9	BD(1)C2(C3) 2s(41.13%)p1.43(58.78%)d0.00(0.09%)	1.015807209	-0.237992859 Hartree
10	BD(1)C3(C2) 3s(33.34%)p2.00(66.56%)d0.00(0.10%)	0.985942442	-0.202661629 Hartree
11	BD(1)C2(O13) 2s(17.74%)p4.62(81.87%)d0.02(0.39%)	0.501928489	-0.141118476 Hartree
12	BD(1)O13(C2) 13s(36.58%)p1.73(63.35%)d0.00(0.07%)	1.532744395	-0.948569539 Hartree
13	BD(1)C3(C4) 3s(35.86%)p1.79(64.06%)d0.00(0.08%)	1.015453697	-0.202590265 Hartree
14	BD(1)C4(C3) 4s(35.05%)p1.85(64.87%)d0.00(0.09%)	0.965934333	-0.170141499 Hartree
15	BD(2)C3(C4) 3s(0.00%)p1.00(99.90%)d0.00(0.10%)	0.959646848	-0.225507769 Hartree
16	BD(2)C4(C3) 4s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.070779007	-0.225995743 Hartree
17	BD(1)C3(H12) 3s(30.74%)p2.25(69.17%)d0.00(0.09%)	1.250219332	-0.336965517 Hartree
18	BD(1)H12(C3) 12s(100.00%)	0.738780730	0.032903387 Hartree
19	BD(1)C4(C5) 4s(34.47%)p1.90(65.43%)d0.00(0.10%)	0.982730740	-0.178413344 Hartree
20	BD(1)C5(C4) 5s(34.88%)p1.86(65.03%)d0.00(0.09%)	1.013616275	-0.203362002 Hartree
21	BD(1)C4(H11) 4s(30.42%)p2.28(69.49%)d0.00(0.09%)	1.249726522	-0.299146288 Hartree
22	BD(1)H11(C4) 11s(100.00%)	0.740418675	0.069008385 Hartree
23	BD(1)C5(C6) 5s(34.99%)p1.86(64.92%)d0.00(0.09%)	1.016034929	-0.203929494 Hartree
24	BD(1)C6(C5) 6s(34.37%)p1.91(65.53%)d0.00(0.10%)	0.980345246	-0.175144496 Hartree
25	BD(1)C5(N8) 5s(29.90%)p2.34(69.91%)d0.01(0.18%)	0.822172644	-0.119008167 Hartree
26	BD(1)N8(C5) 8s(37.89%)p1.64(62.03%)d0.00(0.08%)	1.183262520	-0.447452466 Hartree
27	BD(1)C6(H7) 6s(30.41%)p2.29(69.50%)d0.00(0.09%)	1.250158791	-0.296454178 Hartree
28	BD(1)H7(C6) 7s(100.00%)	0.740052178	0.072447742 Hartree
29	BD(1)N8(H9) 8s(28.12%)p2.55(71.79%)d0.00(0.09%)	1.423084180	-0.517796001 Hartree
30	BD(1)H9(N8) 9s(100.00%)	0.571924039	0.173835212 Hartree
31	BD(1)N8(H10) 8s(28.13%)p2.55(71.78%)d0.00(0.09%)	1.423737187	-0.517996453 Hartree
32	BD(1)H10(N8) 10s(100.00%)	0.571240638	0.174737996 Hartree
33	BD(1)O13(H14) 13s(23.72%)p3.21(76.17%)d0.00(0.12%)	1.596796860	-0.920702164 Hartree
34	BD(1)H14(O13) 14s(100.00%)	0.403713492	0.102846808 Hartree
35	BD(1)O13(H15) 13s(23.76%)p3.20(76.13%)d0.00(0.12%)	1.596406251	-0.920858346 Hartree
36	BD(1)H15(O13) 15s(100.00%)	0.404161735	0.102352796 Hartree
37	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998940926	-11.255480868 Hartree
38	CR(1)C2 s(100.00%)	1.998460250	-11.337044582 Hartree
39	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998931206	-11.261759781 Hartree
40	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999049764	-11.233266078 Hartree
41	CR(1)C5 s(100.00%)	1.999001568	-11.288390581 Hartree
42	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999047441	-11.230405444 Hartree
43	CR(1)N8 s(100.00%)p0.00(0.00%)	1.999456617	-15.539648674 Hartree
44	CR(1)O13 s(100.00%)	1.999799570	-20.741461595 Hartree
45	LP(1)C2 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.265208328	-0.325903249 Hartree
46	LP*(1)C5 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.847730475	-0.172484056 Hartree
47	LP(1)N8 s(5.76%)p16.34(94.19%)d0.01(0.05%)	1.833079062	-0.533956692 Hartree
48	LP(1)O13 s(15.90%)p5.29(84.05%)d0.00(0.05%)	1.992407426	-0.944759667 Hartree
49	RY*(1)C1 s(0.08%)p99.99(95.80%)d48.47(4.12%)	0.004802241	1.304244253 Hartree
50	RY*(2)C1 s(0.54%)p99.99(99.21%)d0.48(0.26%)	0.004144287	0.721501494 Hartree
51	RY*(3)C1 s(0.02%)p99.99(44.44%)d99.99(55.54%)	0.002103096	1.459417123 Hartree
52	RY*(4)C1 s(1.95%)p26.25(51.12%)d24.11(46.94%)	0.000471329	1.318706808 Hartree
53	RY*(5)C1 s(96.55%)p0.01(1.41%)d0.02(2.04%)	0.000318575	1.189819136 Hartree
54	RY*(6)C1 s(0.24%)p4.35(1.05%)d99.99(98.71%)	0.000098130	2.556988797 Hartree
55	RY*(7)C1 s(99.62%)p0.00(0.13%)d0.00(0.25%)	0.000013890	4.291912420 Hartree
56	RY*(8)C1 s(0.87%)p3.91(3.41%)d99.99(95.71%)	0.000018802	2.462900868 Hartree
57	RY*(9)C1 s(0.13%)p0.07(0.01%)d99.99(99.87%)	0.000015808	2.481875381 Hartree
58	RY*(10)C1 s(0.05%)p77.15(3.76%)d99.99(96.19%)	0.000000623	1.922507237 Hartree
59	RY*(1)C2 s(7.85%)p10.53(82.66%)d1.21(9.49%)	0.005271008	1.291096958 Hartree
60	RY*(2)C2 s(2.43%)p37.72(91.67%)d2.43(5.90%)	0.004381722	1.032699168 Hartree
61	RY*(3)C2 s(0.00%)p1.00(98.41%)d0.02(1.59%)	0.002286267	0.714120309 Hartree
62	RY*(4)C2 s(0.00%)p1.00(0.32%)d99.99(99.68%)	0.001091247	2.049444615 Hartree
63	RY*(5)C2 s(23.33%)p0.43(9.94%)d2.86(66.73%)	0.000620899	1.999634052 Hartree
64	RY*(6)C2 s(9.12%)p1.71(15.55%)d8.26(75.33%)	0.000464504	2.123779251 Hartree
65	RY*(7)C2 s(0.18%)p7.13(1.29%)d99.99(98.53%)	0.000242411	2.015074143 Hartree
66	RY*(8)C2 s(60.22%)p0.00(0.14%)d0.66(39.64%)	0.000146884	2.129055230 Hartree
67	RY*(9)C2 s(93.27%)p0.00(0.02%)d0.07(6.71%)	0.000015621	3.883413455 Hartree
68	RY*(10)C2 s(3.71%)p0.13(0.47%)d25.84(95.82%)	0.000007528	2.482321004 Hartree
69	RY*(1)C3 s(0.11%)p99.99(95.29%)d43.14(4.61%)	0.004412540	1.294383424 Hartree
70	RY*(2)C3 s(1.30%)p75.79(98.59%)d0.09(0.11%)	0.003938900	0.714635105 Hartree
71	RY*(3)C3 s(0.03%)p99.99(42.92%)d99.99(57.05%)	0.002150867	1.471815394 Hartree
72	RY*(4)C3 s(0.68%)p78.37(53.14%)d68.12(46.18%)	0.000539153	1.299115399 Hartree
73	RY*(5)C3 s(95.38%)p0.02(1.65%)d0.03(2.97%)	0.000298183	1.187171353 Hartree
74	RY*(6)C3 s(3.48%)p0.42(1.45%)d27.35(95.08%)	0.000082937	2.554644656 Hartree
75	RY*(7)C3 s(97.99%)p0.00(0.06%)d0.02(1.95%)	0.000018770	4.267545578 Hartree
76	RY*(8)C3 s(0.44%)p7.69(3.37%)d99.99(96.19%)	0.000025871	2.413604303 Hartree
77	RY*(9)C3 s(0.52%)p0.09(0.05%)d99.99(99.43%)	0.000013395	2.534908151 Hartree
78	RY*(10)C3 s(0.13%)p29.25(3.82%)d99.99(96.05%)	0.000000782	1.917644933 Hartree
79	RY*(1)C4 s(0.45%)p99.99(96.13%)d7.67(3.42%)	0.005753426	1.324325688 Hartree
80	RY*(2)C4 s(1.06%)p92.35(98.30%)d0.59(0.63%)	0.003758429	0.805773323 Hartree
81	RY*(3)C4 s(0.01%)p1.00(87.21%)d0.15(12.78%)	0.001069658	0.879542345 Hartree
82	RY*(4)C4 s(0.53%)p22.05(11.64%)d99.99(87.83%)	0.000439632	1.928986598 Hartree
83	RY*(5)C4 s(87.97%)p0.02(1.64%)d0.12(10.38%)	0.000257375	1.284694086 Hartree
84	RY*(6)C4 s(9.55%)p0.07(0.65%)d9.41(89.80%)	0.000063600	2.517476429 Hartree
85	RY*(7)C4 s(0.54%)p2.19(1.18%)d99.99(98.28%)	0.000022979	1.950811160 Hartree
86	RY*(8)C4 s(97.09%)p0.00(0.13%)d0.03(2.78%)	0.000010052	4.254714426 Hartree
87	RY*(9)C4 s(2.32%)p1.45(3.36%)d40.71(94.32%)	0.000014759	2.478256437 Hartree
88	RY*(10)C4 s(0.55%)p0.09(0.05%)d99.99(99.40%)	0.000013390	2.485726855 Hartree
89	RY*(1)C5 s(2.08%)p45.39(94.34%)d1.72(3.58%)	0.005926046	1.193755557 Hartree
90	RY*(2)C5 s(0.00%)p1.00(95.73%)d0.04(4.27%)	0.005710031	1.130465667 Hartree
91	RY*(3)C5 s(1.34%)p6.10(8.16%)d67.63(90.50%)	0.003114384	1.959150431 Hartree
92	RY*(4)C5 s(46.03%)p0.69(31.67%)d0.48(22.30%)	0.000810871	1.427270171 Hartree
93	RY*(5)C5 s(0.35%)p0.35(0.12%)d99.99(99.53%)	0.000711661	2.053806138 Hartree
94	RY*(6)C5 s(0.02%)p99.99(4.35%)d99.99(95.63%)	0.000333669	2.561597035 Hartree
95	RY*(7)C5 s(26.21%)p2.36(61.74%)d0.46(12.05%)	0.000237575	0.984850966 Hartree
96	RY*(8)C5 s(23.32%)p0.13(2.96%)d3.16(73.72%)	0.000089070	2.462466023 Hartree
97	RY*(9)C5 s(97.09%)p0.01(1.01%)d0.02(1.91%)	0.000028139	3.849054221 Hartree
98	RY*(10)C5 s(3.80%)p0.02(0.06%)d25.27(96.13%)	0.000007653	2.511368284 Hartree
99	RY*(1)C6 s(0.33%)p99.99(96.19%)d10.44(3.48%)	0.005624175	1.323335135 Hartree
100	RY*(2)C6 s(1.20%)p81.55(98.06%)d0.61(0.74%)	0.003649991	0.818236663 Hartree
101	RY*(3)C6 s(0.01%)p1.00(88.20%)d0.13(11.79%)	0.000957318	0.868313544 Hartree
102	RY*(4)C6 s(0.42%)p25.07(10.63%)d99.99(88.95%)	0.000444801	1.947403528 Hartree
103	RY*(5)C6 s(86.72%)p0.02(1.72%)d0.13(11.56%)	0.000229345	1.315701176 Hartree
104	RY*(6)C6 s(8.99%)p0.08(0.69%)d10.05(90.32%)	0.000068295	2.472359511 Hartree
105	RY*(7)C6 s(0.93%)p1.27(1.18%)d99.99(97.88%)	0.000022444	1.961911943 Hartree
106	RY*(8)C6 s(98.18%)p0.00(0.15%)d0.02(1.67%)	0.000011409	4.271063076 Hartree
107	RY*(9)C6 s(2.71%)p1.26(3.42%)d34.65(93.87%)	0.000012979	2.474720177 Hartree
108	RY*(10)C6 s(0.56%)p0.09(0.05%)d99.99(99.39%)	0.000014589	2.493653844 Hartree
109	RY*(1)H7 s(100.00%)	0.000523485	0.592694941 Hartree
110	RY*(1)N8 s(1.43%)p66.04(94.43%)d2.89(4.14%)	0.002934171	0.905814566 Hartree
111	RY*(2)N8 s(0.01%)p99.99(95.09%)d99.99(4.90%)	0.002890677	1.381123141 Hartree
112	RY*(3)N8 s(28.23%)p2.39(67.50%)d0.15(4.27%)	0.000252273	1.205224776 Hartree
113	RY*(4)N8 s(60.44%)p0.52(31.48%)d0.13(8.09%)	0.000051998	1.417277960 Hartree
114	RY*(5)N8 s(1.47%)p0.16(0.24%)d67.08(98.30%)	0.000012723	2.320767102 Hartree
115	RY*(6)N8 s(0.00%)p1.00(4.93%)d19.27(95.07%)	0.000007124	2.402546831 Hartree
116	RY*(7)N8 s(0.02%)p99.99(5.08%)d99.99(94.89%)	0.000002019	2.038484135 Hartree
117	RY*(8)N8 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000009432	2.075189801 Hartree
118	RY*(9)N8 s(10.24%)p0.03(0.34%)d8.73(89.42%)	0.000004752	2.472545256 Hartree
119	RY*(10)N8 s(98.26%)p0.01(1.04%)d0.01(0.71%)	0.000000599	4.023646077 Hartree
120	RY*(1)H9 s(100.00%)	0.000803721	0.605430142 Hartree
121	RY*(1)H10 s(100.00%)	0.000802455	0.606119748 Hartree
122	RY*(1)H11 s(100.00%)	0.000526732	0.589281029 Hartree
123	RY*(1)H12 s(100.00%)	0.000483815	0.545292847 Hartree
124	RY*(1)O13 s(1.86%)p50.13(93.25%)d2.63(4.89%)	0.002194060	1.060083941 Hartree
125	RY*(2)O13 s(0.01%)p1.00(17.01%)d4.88(82.99%)	0.000694694	2.070509360 Hartree
126	RY*(3)O13 s(66.07%)p0.48(31.65%)d0.03(2.28%)	0.000270116	1.601542871 Hartree
127	RY*(4)O13 s(0.01%)p99.99(75.36%)d99.99(24.63%)	0.000026968	1.303447752 Hartree
128	RY*(5)O13 s(20.61%)p2.69(55.34%)d1.17(24.05%)	0.000025080	1.290920368 Hartree
129	RY*(6)O13 s(10.85%)p0.75(8.16%)d7.46(80.98%)	0.000007697	1.967472811 Hartree
130	RY*(7)O13 s(98.75%)p0.01(1.19%)d0.00(0.06%)	0.000003986	3.830782159 Hartree
131	RY*(8)O13 s(0.00%)p1.00(7.67%)d12.04(92.33%)	0.000011829	2.030426385 Hartree
132	RY*(9)O13 s(0.42%)p0.28(0.12%)d99.99(99.47%)	0.000010493	2.377129893 Hartree
133	RY*(10)O13 s(1.47%)p7.19(10.56%)d59.89(87.97%)	0.000001082	2.184470109 Hartree
134	RY*(1)H14 s(100.00%)	0.000722551	0.489307837 Hartree
135	RY*(1)H15 s(100.00%)	0.000733319	0.488605770 Hartree
136	RY*(1)H16 s(100.00%)	0.000459225	0.555051544 Hartree

Display Range		- / 136
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	322, 323	1.979240201	-1.121996982 Hartree
2	BD(1)C1-C6	324, 325	1.971303610	-1.073395701 Hartree
3	BD(2)C1-C6	326, 327	1.702243944	-0.466935297 Hartree
4	BD(1)C1-H16	328, 329	1.979479805	-0.872156142 Hartree
5	BD(1)C2-C3	330, 331	1.981703990	-1.128950239 Hartree
6	BD(1)C2-O13	332, 333	1.996949641	-1.334418877 Hartree
7	BD(1)C3-C4	334, 335	1.970736602	-1.076734020 Hartree
8	BD(2)C3-C4	336, 337	1.717697485	-0.474950656 Hartree
9	BD(1)C3-H12	338, 339	1.980184759	-0.883298775 Hartree
10	BD(1)C4-C5	340, 341	1.977077907	-1.063870223 Hartree
11	BD(1)C4-H11	342, 343	1.981533862	-0.844415659 Hartree
12	BD(1)C5-C6	344, 345	1.977095961	-1.062602412 Hartree
13	BD(1)C5-N8	346, 347	1.992490687	-1.201128298 Hartree
14	BD(1)C6-H7	348, 349	1.981510030	-0.841380010 Hartree
15	BD(1)N8-H9	350, 351	1.990052907	-0.978734641 Hartree
16	BD(1)N8-H10	352, 353	1.990041398	-0.978455338 Hartree
17	BD(1)O13-H14	354, 355	1.994649812	-1.257728024 Hartree
18	BD(1)O13-H15	356, 357	1.994658006	-1.258216425 Hartree
19	CR(1)C1	358	1.998940926	-11.255480868 Hartree
20	CR(1)C2	359	1.998460250	-11.337044582 Hartree
21	CR(1)C3	360	1.998931206	-11.261759781 Hartree
22	CR(1)C4	361	1.999049764	-11.233266078 Hartree
23	CR(1)C5	362	1.999001568	-11.288390581 Hartree
24	CR(1)C6	363	1.999047441	-11.230405444 Hartree
25	CR(1)N8	364	1.999456617	-15.539648674 Hartree
26	CR(1)O13	365	1.999799570	-20.741461595 Hartree
27	LP(1)C2	366	1.265208328	-0.325903249 Hartree
28	LP*(1)C5	367	0.847730475	-0.172484056 Hartree
29	LP(1)N8	368	1.833079062	-0.533956692 Hartree
30	LP(1)O13	369	1.992407426	-0.944759667 Hartree
31	RY*(1)C1	370	0.004802241	1.304244253 Hartree
32	RY*(2)C1	371	0.004144287	0.721501494 Hartree
33	RY*(3)C1	372	0.002103096	1.459417123 Hartree
34	RY*(4)C1	373	0.000471329	1.318706808 Hartree
35	RY*(5)C1	374	0.000318575	1.189819136 Hartree
36	RY*(6)C1	375	0.000098130	2.556988797 Hartree
37	RY*(7)C1	376	0.000013890	4.291912420 Hartree
38	RY*(8)C1	377	0.000018802	2.462900868 Hartree
39	RY*(9)C1	378	0.000015808	2.481875381 Hartree
40	RY*(10)C1	379	0.000000623	1.922507237 Hartree
41	RY*(1)C2	380	0.005271008	1.291096958 Hartree
42	RY*(2)C2	381	0.004381722	1.032699168 Hartree
43	RY*(3)C2	382	0.002286267	0.714120309 Hartree
44	RY*(4)C2	383	0.001091247	2.049444615 Hartree
45	RY*(5)C2	384	0.000620899	1.999634052 Hartree
46	RY*(6)C2	385	0.000464504	2.123779251 Hartree
47	RY*(7)C2	386	0.000242411	2.015074143 Hartree
48	RY*(8)C2	387	0.000146884	2.129055230 Hartree
49	RY*(9)C2	388	0.000015621	3.883413455 Hartree
50	RY*(10)C2	389	0.000007528	2.482321004 Hartree
51	RY*(1)C3	390	0.004412540	1.294383424 Hartree
52	RY*(2)C3	391	0.003938900	0.714635105 Hartree
53	RY*(3)C3	392	0.002150867	1.471815394 Hartree
54	RY*(4)C3	393	0.000539153	1.299115399 Hartree
55	RY*(5)C3	394	0.000298183	1.187171353 Hartree
56	RY*(6)C3	395	0.000082937	2.554644656 Hartree
57	RY*(7)C3	396	0.000018770	4.267545578 Hartree
58	RY*(8)C3	397	0.000025871	2.413604303 Hartree
59	RY*(9)C3	398	0.000013395	2.534908151 Hartree
60	RY*(10)C3	399	0.000000782	1.917644933 Hartree
61	RY*(1)C4	400	0.005753426	1.324325688 Hartree
62	RY*(2)C4	401	0.003758429	0.805773323 Hartree
63	RY*(3)C4	402	0.001069658	0.879542345 Hartree
64	RY*(4)C4	403	0.000439632	1.928986598 Hartree
65	RY*(5)C4	404	0.000257375	1.284694086 Hartree
66	RY*(6)C4	405	0.000063600	2.517476429 Hartree
67	RY*(7)C4	406	0.000022979	1.950811160 Hartree
68	RY*(8)C4	407	0.000010052	4.254714426 Hartree
69	RY*(9)C4	408	0.000014759	2.478256437 Hartree
70	RY*(10)C4	409	0.000013390	2.485726855 Hartree
71	RY*(1)C5	410	0.005926046	1.193755557 Hartree
72	RY*(2)C5	411	0.005710031	1.130465667 Hartree
73	RY*(3)C5	412	0.003114384	1.959150431 Hartree
74	RY*(4)C5	413	0.000810871	1.427270171 Hartree
75	RY*(5)C5	414	0.000711661	2.053806138 Hartree
76	RY*(6)C5	415	0.000333669	2.561597035 Hartree
77	RY*(7)C5	416	0.000237575	0.984850966 Hartree
78	RY*(8)C5	417	0.000089070	2.462466023 Hartree
79	RY*(9)C5	418	0.000028139	3.849054221 Hartree
80	RY*(10)C5	419	0.000007653	2.511368284 Hartree
81	RY*(1)C6	420	0.005624175	1.323335135 Hartree
82	RY*(2)C6	421	0.003649991	0.818236663 Hartree
83	RY*(3)C6	422	0.000957318	0.868313544 Hartree
84	RY*(4)C6	423	0.000444801	1.947403528 Hartree
85	RY*(5)C6	424	0.000229345	1.315701176 Hartree
86	RY*(6)C6	425	0.000068295	2.472359511 Hartree
87	RY*(7)C6	426	0.000022444	1.961911943 Hartree
88	RY*(8)C6	427	0.000011409	4.271063076 Hartree
89	RY*(9)C6	428	0.000012979	2.474720177 Hartree
90	RY*(10)C6	429	0.000014589	2.493653844 Hartree
91	RY*(1)H7	430	0.000523485	0.592694941 Hartree
92	RY*(1)N8	431	0.002934171	0.905814566 Hartree
93	RY*(2)N8	432	0.002890677	1.381123141 Hartree
94	RY*(3)N8	433	0.000252273	1.205224776 Hartree
95	RY*(4)N8	434	0.000051998	1.417277960 Hartree
96	RY*(5)N8	435	0.000012723	2.320767102 Hartree
97	RY*(6)N8	436	0.000007124	2.402546831 Hartree
98	RY*(7)N8	437	0.000002019	2.038484135 Hartree
99	RY*(8)N8	438	0.000009432	2.075189801 Hartree
100	RY*(9)N8	439	0.000004752	2.472545256 Hartree
101	RY*(10)N8	440	0.000000599	4.023646077 Hartree
102	RY*(1)H9	441	0.000803721	0.605430142 Hartree
103	RY*(1)H10	442	0.000802455	0.606119748 Hartree
104	RY*(1)H11	443	0.000526732	0.589281029 Hartree
105	RY*(1)H12	444	0.000483815	0.545292847 Hartree
106	RY*(1)O13	445	0.002194060	1.060083941 Hartree
107	RY*(2)O13	446	0.000694694	2.070509360 Hartree
108	RY*(3)O13	447	0.000270116	1.601542871 Hartree
109	RY*(4)O13	448	0.000026968	1.303447752 Hartree
110	RY*(5)O13	449	0.000025080	1.290920368 Hartree
111	RY*(6)O13	450	0.000007697	1.967472811 Hartree
112	RY*(7)O13	451	0.000003986	3.830782159 Hartree
113	RY*(8)O13	452	0.000011829	2.030426385 Hartree
114	RY*(9)O13	453	0.000010493	2.377129893 Hartree
115	RY*(10)O13	454	0.000001082	2.184470109 Hartree
116	RY*(1)H14	455	0.000722551	0.489307837 Hartree
117	RY*(1)H15	456	0.000733319	0.488605770 Hartree
118	RY*(1)H16	457	0.000459225	0.555051544 Hartree
119	BD*(1)C1-C2		0.018891157	0.693693568 Hartree
120	BD*(1)C1-C6		0.010200255	0.711082579 Hartree
121	BD*(2)C1-C6		0.300492553	0.032293100 Hartree
122	BD*(1)C1-H16		0.008345370	0.600228341 Hartree
123	BD*(1)C2-C3		0.020045660	0.688295752 Hartree
124	BD*(1)C2-O13		0.037723243	0.244730862 Hartree
125	BD*(1)C3-C4		0.010651427	0.704002255 Hartree
126	BD*(2)C3-C4		0.312728370	0.023447144 Hartree
127	BD*(1)C3-H12		0.008815302	0.579236646 Hartree
128	BD*(1)C4-C5		0.019269106	0.682094877 Hartree
129	BD*(1)C4-H11		0.008611335	0.614277756 Hartree
130	BD*(1)C5-C6		0.019284214	0.683528422 Hartree
131	BD*(1)C5-N8		0.012944477	0.634667665 Hartree
132	BD*(1)C6-H7		0.008700939	0.617373574 Hartree
133	BD*(1)N8-H9		0.004955311	0.634773853 Hartree
134	BD*(1)N8-H10		0.004936427	0.635196881 Hartree
135	BD*(1)O13-H14		0.005860540	0.439872668 Hartree
136	BD*(1)O13-H15		0.005909979	0.439710875 Hartree

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