WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C6H10O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-309.813430759 Hartree
Dipole Moment	1.5232 Debye
Server	default (2770062)
CPU time	77.8 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	3.3840110	0.11287845674
b	2.0902755	0.06972408559
c	1.4997060	0.05002480750

Display Range		- / 125
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.14155 Hartree
2	-	2	-10.24021 Hartree
3	-	2	-10.19244 Hartree
4	-	2	-10.19032 Hartree
5	-	2	-10.18504 Hartree
6	-	2	-10.17820 Hartree
7	-	2	-10.17799 Hartree
8	-	2	-1.01444 Hartree
9	-	2	-0.80476 Hartree
10	-	2	-0.76388 Hartree
11	-	2	-0.70610 Hartree
12	-	2	-0.64869 Hartree
13	-	2	-0.56558 Hartree
14	-	2	-0.52682 Hartree
15	-	2	-0.51186 Hartree
16	-	2	-0.47873 Hartree
17	-	2	-0.45583 Hartree
18	-	2	-0.43995 Hartree
19	-	2	-0.41191 Hartree
20	-	2	-0.38881 Hartree
21	-	2	-0.37704 Hartree
22	-	2	-0.36078 Hartree
23	-	2	-0.34870 Hartree
24	-	2	-0.32099 Hartree
25	-	2	-0.27474 Hartree
26	-	2	-0.25880 Hartree
27	-	2	-0.24869 Hartree
28	-	0	0.01542 Hartree
29	-	0	0.02254 Hartree
30	-	0	0.08367 Hartree
31	-	0	0.10594 Hartree
32	-	0	0.12222 Hartree
33	-	0	0.13352 Hartree
34	-	0	0.14613 Hartree
35	-	0	0.16088 Hartree
36	-	0	0.17970 Hartree
37	-	0	0.18521 Hartree
38	-	0	0.19527 Hartree
39	-	0	0.20656 Hartree
40	-	0	0.22832 Hartree
41	-	0	0.25843 Hartree
42	-	0	0.29673 Hartree
43	-	0	0.31948 Hartree
44	-	0	0.35421 Hartree
45	-	0	0.39288 Hartree
46	-	0	0.49870 Hartree
47	-	0	0.52363 Hartree
48	-	0	0.53720 Hartree
49	-	0	0.55004 Hartree
50	-	0	0.56830 Hartree
51	-	0	0.60359 Hartree
52	-	0	0.62136 Hartree
53	-	0	0.63049 Hartree
54	-	0	0.63847 Hartree
55	-	0	0.65671 Hartree
56	-	0	0.67489 Hartree
57	-	0	0.68936 Hartree
58	-	0	0.72415 Hartree
59	-	0	0.75011 Hartree
60	-	0	0.75890 Hartree
61	-	0	0.79065 Hartree
62	-	0	0.83610 Hartree
63	-	0	0.85454 Hartree
64	-	0	0.85796 Hartree
65	-	0	0.88111 Hartree
66	-	0	0.88665 Hartree
67	-	0	0.89746 Hartree
68	-	0	0.91061 Hartree
69	-	0	0.92126 Hartree
70	-	0	0.93917 Hartree
71	-	0	0.96636 Hartree
72	-	0	0.99797 Hartree
73	-	0	1.01178 Hartree
74	-	0	1.03128 Hartree
75	-	0	1.07182 Hartree
76	-	0	1.10996 Hartree
77	-	0	1.12504 Hartree
78	-	0	1.19292 Hartree
79	-	0	1.22302 Hartree
80	-	0	1.29337 Hartree
81	-	0	1.33575 Hartree
82	-	0	1.43662 Hartree
83	-	0	1.44669 Hartree
84	-	0	1.49250 Hartree
85	-	0	1.52088 Hartree
86	-	0	1.59067 Hartree
87	-	0	1.66971 Hartree
88	-	0	1.68306 Hartree
89	-	0	1.70988 Hartree
90	-	0	1.76951 Hartree
91	-	0	1.81853 Hartree
92	-	0	1.84386 Hartree
93	-	0	1.89193 Hartree
94	-	0	1.91645 Hartree
95	-	0	1.92867 Hartree
96	-	0	1.96941 Hartree
97	-	0	1.99038 Hartree
98	-	0	2.01307 Hartree
99	-	0	2.09328 Hartree
100	-	0	2.11044 Hartree
101	-	0	2.12071 Hartree
102	-	0	2.17820 Hartree
103	-	0	2.19961 Hartree
104	-	0	2.25817 Hartree
105	-	0	2.29444 Hartree
106	-	0	2.34133 Hartree
107	-	0	2.38859 Hartree
108	-	0	2.45242 Hartree
109	-	0	2.45854 Hartree
110	-	0	2.48445 Hartree
111	-	0	2.53599 Hartree
112	-	0	2.57222 Hartree
113	-	0	2.58865 Hartree
114	-	0	2.75423 Hartree
115	-	0	2.84029 Hartree
116	-	0	2.88104 Hartree
117	-	0	2.92353 Hartree
118	-	0	2.99964 Hartree
119	-	0	3.76929 Hartree
120	-	0	4.12083 Hartree
121	-	0	4.12992 Hartree
122	-	0	4.22540 Hartree
123	-	0	4.27286 Hartree
124	-	0	4.41566 Hartree
125	-	0	4.60051 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.51868
2	C	0.07283
3	C	-0.23481
4	C	-0.42579
5	H	0.21800
6	H	0.22170
7	H	0.23480
8	O	-0.75116
9	H	0.46797
10	H	0.21673
11	C	-0.21851
12	C	-0.44206
13	H	0.22048
14	H	0.21580
15	H	0.22557
16	H	0.24261
17	H	0.25452

Display Range		- / 125
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999243992	-10.052577971 Hartree
2	C1 Val(2S)	1.044105979	-0.239320532 Hartree
3	C1 Ryd(3S)	0.000911891	1.420880377 Hartree
4	C1 Ryd(4S)	0.000022527	4.303593576 Hartree
5	C1 Val(2p)	1.057141496	-0.073187079 Hartree
6	C1 Ryd(3p)	0.003108070	0.667251314 Hartree
7	C1 Val(2p)	1.215148692	-0.091284366 Hartree
8	C1 Ryd(3p)	0.003580247	0.816694668 Hartree
9	C1 Val(2p)	1.189559947	-0.086038173 Hartree
10	C1 Ryd(3p)	0.002344104	0.697654703 Hartree
11	C1 Ryd(3d)	0.000443478	2.002635538 Hartree
12	C1 Ryd(3d)	0.000646328	2.149928680 Hartree
13	C1 Ryd(3d)	0.000317346	1.987732970 Hartree
14	C1 Ryd(3d)	0.001035734	2.301783217 Hartree
15	C1 Ryd(3d)	0.001072449	2.162751489 Hartree
16	C2 Cor(1S)	1.999095363	-10.114396150 Hartree
17	C2 Val(2S)	0.953098687	-0.214092873 Hartree
18	C2 Ryd(3S)	0.002356708	1.392251049 Hartree
19	C2 Ryd(4S)	0.000055848	4.360884672 Hartree
20	C2 Val(2p)	0.832146428	-0.059540845 Hartree
21	C2 Ryd(3p)	0.006464846	0.786170894 Hartree
22	C2 Val(2p)	0.968815927	-0.074687329 Hartree
23	C2 Ryd(3p)	0.001644836	0.671221604 Hartree
24	C2 Val(2p)	1.154024232	-0.081526957 Hartree
25	C2 Ryd(3p)	0.002587939	0.842632376 Hartree
26	C2 Ryd(3d)	0.001562944	2.224224740 Hartree
27	C2 Ryd(3d)	0.001551006	2.171701562 Hartree
28	C2 Ryd(3d)	0.000760319	1.996322339 Hartree
29	C2 Ryd(3d)	0.001612697	2.211733775 Hartree
30	C2 Ryd(3d)	0.001396202	2.239993120 Hartree
31	C3 Cor(1S)	1.999084221	-10.040851932 Hartree
32	C3 Val(2S)	0.980809957	-0.182762858 Hartree
33	C3 Ryd(3S)	0.001906908	0.997835632 Hartree
34	C3 Ryd(4S)	0.000043624	4.186596310 Hartree
35	C3 Val(2p)	1.126952937	-0.060944964 Hartree
36	C3 Ryd(3p)	0.003977296	0.900433092 Hartree
37	C3 Val(2p)	1.051584289	-0.036639891 Hartree
38	C3 Ryd(3p)	0.004822337	0.740942843 Hartree
39	C3 Val(2p)	1.059540736	-0.077127265 Hartree
40	C3 Ryd(3p)	0.003137930	0.727054892 Hartree
41	C3 Ryd(3d)	0.000619948	2.207263068 Hartree
42	C3 Ryd(3d)	0.000667433	2.163153968 Hartree
43	C3 Ryd(3d)	0.000494871	2.197978722 Hartree
44	C3 Ryd(3d)	0.000625127	2.271283279 Hartree
45	C3 Ryd(3d)	0.000542569	1.993293840 Hartree
46	C4 Cor(1S)	1.999097931	-10.038000083 Hartree
47	C4 Val(2S)	1.053566347	-0.205119016 Hartree
48	C4 Ryd(3S)	0.000750010	1.162248571 Hartree
49	C4 Ryd(4S)	0.000012083	3.918838421 Hartree
50	C4 Val(2p)	1.136200944	-0.058547756 Hartree
51	C4 Ryd(3p)	0.002471413	0.763099323 Hartree
52	C4 Val(2p)	1.168475130	-0.041634616 Hartree
53	C4 Ryd(3p)	0.002821722	0.771519258 Hartree
54	C4 Val(2p)	1.057595311	-0.078336521 Hartree
55	C4 Ryd(3p)	0.001957055	0.619649473 Hartree
56	C4 Ryd(3d)	0.000628536	2.126570937 Hartree
57	C4 Ryd(3d)	0.000583384	2.142393262 Hartree
58	C4 Ryd(3d)	0.000362103	2.055962944 Hartree
59	C4 Ryd(3d)	0.000666760	2.126244504 Hartree
60	C4 Ryd(3d)	0.000597685	1.956913573 Hartree
61	H5 Val(1S)	0.780922836	0.094203178 Hartree
62	H5 Ryd(2S)	0.001072239	0.690671676 Hartree
63	H6 Val(1S)	0.777576349	0.093269257 Hartree
64	H6 Ryd(2S)	0.000721491	0.609155307 Hartree
65	H7 Val(1S)	0.763670180	0.102983287 Hartree
66	H7 Ryd(2S)	0.001528623	0.611764953 Hartree
67	O8 Cor(1S)	1.999828477	-18.951951945 Hartree
68	O8 Val(2S)	1.693035555	-0.873036798 Hartree
69	O8 Ryd(3S)	0.001479676	1.506537553 Hartree
70	O8 Ryd(4S)	0.000017989	3.642018439 Hartree
71	O8 Val(2p)	1.640938482	-0.284334309 Hartree
72	O8 Ryd(3p)	0.001333394	1.068856373 Hartree
73	O8 Val(2p)	1.478317320	-0.262765179 Hartree
74	O8 Ryd(3p)	0.001821592	1.231224241 Hartree
75	O8 Val(2p)	1.926433387	-0.282894300 Hartree
76	O8 Ryd(3p)	0.001823854	1.051606737 Hartree
77	O8 Ryd(3d)	0.001349660	2.290505521 Hartree
78	O8 Ryd(3d)	0.001439459	2.034547762 Hartree
79	O8 Ryd(3d)	0.000604950	1.965905858 Hartree
80	O8 Ryd(3d)	0.001553548	2.254847078 Hartree
81	O8 Ryd(3d)	0.001179003	2.145904033 Hartree
82	H9 Val(1S)	0.530375139	0.135329923 Hartree
83	H9 Ryd(2S)	0.001658209	0.634401992 Hartree
84	H10 Val(1S)	0.780908483	0.073068688 Hartree
85	H10 Ryd(2S)	0.002359609	0.672289102 Hartree
86	C11 Cor(1S)	1.999117897	-10.049370079 Hartree
87	C11 Val(2S)	0.973458765	-0.185183108 Hartree
88	C11 Ryd(3S)	0.001437053	1.014311310 Hartree
89	C11 Ryd(4S)	0.000043349	4.169779880 Hartree
90	C11 Val(2p)	1.084101074	-0.036244110 Hartree
91	C11 Ryd(3p)	0.004186494	0.880757771 Hartree
92	C11 Val(2p)	1.048387140	-0.080138047 Hartree
93	C11 Ryd(3p)	0.002768978	0.688638546 Hartree
94	C11 Val(2p)	1.098231104	-0.066809766 Hartree
95	C11 Ryd(3p)	0.003783257	0.735816337 Hartree
96	C11 Ryd(3d)	0.000528840	2.103076469 Hartree
97	C11 Ryd(3d)	0.000741645	2.203640802 Hartree
98	C11 Ryd(3d)	0.000480316	2.258947094 Hartree
99	C11 Ryd(3d)	0.000592464	2.154539863 Hartree
100	C11 Ryd(3d)	0.000652127	2.025825762 Hartree
101	C12 Cor(1S)	1.999098801	-10.037942554 Hartree
102	C12 Val(2S)	1.052314158	-0.206345411 Hartree
103	C12 Ryd(3S)	0.000807208	1.134742828 Hartree
104	C12 Ryd(4S)	0.000009834	3.939374738 Hartree
105	C12 Val(2p)	1.207544651	-0.042796711 Hartree
106	C12 Ryd(3p)	0.002934666	0.944987115 Hartree
107	C12 Val(2p)	1.070313339	-0.078878703 Hartree
108	C12 Ryd(3p)	0.002006790	0.595505266 Hartree
109	C12 Val(2p)	1.101691684	-0.061681456 Hartree
110	C12 Ryd(3p)	0.002538905	0.599067508 Hartree
111	C12 Ryd(3d)	0.000353748	1.938622898 Hartree
112	C12 Ryd(3d)	0.000558783	2.074807420 Hartree
113	C12 Ryd(3d)	0.000503346	2.276171236 Hartree
114	C12 Ryd(3d)	0.000741520	2.079664107 Hartree
115	C12 Ryd(3d)	0.000646052	2.026580187 Hartree
116	H13 Val(1S)	0.778803840	0.091656904 Hartree
117	H13 Ryd(2S)	0.000720794	0.607364035 Hartree
118	H14 Val(1S)	0.783056638	0.091758598 Hartree
119	H14 Ryd(2S)	0.001141368	0.680441046 Hartree
120	H15 Val(1S)	0.773200506	0.090720196 Hartree
121	H15 Ryd(2S)	0.001229849	0.601605868 Hartree
122	H16 Val(1S)	0.755662884	0.070715090 Hartree
123	H16 Ryd(2S)	0.001724386	0.666090436 Hartree
124	H17 Val(1S)	0.743321615	0.088728524 Hartree
125	H17 Ryd(2S)	0.002161774	0.683610510 Hartree

Display Range		- / 125
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.49%)p2.64(72.47%)d0.00(0.04%)	1.023386444	-0.110834103 Hartree
2	BD(1)C2(C1) 2s(28.54%)p2.50(71.42%)d0.00(0.05%)	0.993758869	-0.103185957 Hartree
3	BD(1)C1(C11) 1s(28.02%)p2.57(71.93%)d0.00(0.04%)	1.018541894	-0.097776213 Hartree
4	BD(1)C11(C1) 11s(32.99%)p2.03(66.97%)d0.00(0.04%)	0.982997645	-0.085380843 Hartree
5	BD(1)C1(H16) 1s(21.72%)p3.60(78.21%)d0.00(0.07%)	1.224624002	-0.130607108 Hartree
6	BD(1)H16(C1) 16s(100.00%)	0.755659848	0.071869312 Hartree
7	BD(1)C1(H17) 1s(22.77%)p3.39(77.17%)d0.00(0.06%)	1.243543003	-0.133804256 Hartree
8	BD(1)H17(C1) 17s(100.00%)	0.743310810	0.090962880 Hartree
9	BD(1)C2(C3) 2s(28.25%)p2.54(71.70%)d0.00(0.06%)	1.015191362	-0.098467171 Hartree
10	BD(1)C3(C2) 3s(32.32%)p2.09(67.64%)d0.00(0.04%)	0.992006064	-0.087422534 Hartree
11	BD(1)C2(O8) 2s(19.68%)p4.07(80.09%)d0.01(0.23%)	0.680642377	-0.071319464 Hartree
12	BD(1)O8(C2) 8s(29.97%)p2.33(69.95%)d0.00(0.08%)	1.337980257	-0.426295225 Hartree
13	BD(1)C2(H10) 2s(23.57%)p3.24(76.35%)d0.00(0.08%)	1.224365436	-0.136172776 Hartree
14	BD(1)H10(C2) 10s(100.00%)	0.780879377	0.076560465 Hartree
15	BD(1)C3(C4) 3s(38.83%)p1.57(61.14%)d0.00(0.03%)	1.014701997	-0.036911670 Hartree
16	BD(1)C4(C3) 4s(38.81%)p1.58(61.15%)d0.00(0.04%)	0.985513736	-0.013186982 Hartree
17	BD(2)C3(C4) 3s(0.45%)p99.99(99.48%)d0.15(0.07%)	0.988939385	-0.095240631 Hartree
18	BD(2)C4(C3) 4s(0.44%)p99.99(99.49%)d0.16(0.07%)	1.005275732	-0.104813965 Hartree
19	BD(1)C3(H7) 3s(28.40%)p2.52(71.54%)d0.00(0.06%)	1.228712512	-0.120446054 Hartree
20	BD(1)H7(C3) 7s(100.00%)	0.763664889	0.104451106 Hartree
21	BD(1)C4(H5) 4s(30.52%)p2.27(69.42%)d0.00(0.06%)	1.216114679	-0.122654419 Hartree
22	BD(1)H5(C4) 5s(100.00%)	0.780919129	0.095438206 Hartree
23	BD(1)C4(H6) 4s(30.23%)p2.31(69.71%)d0.00(0.06%)	1.214926733	-0.120473344 Hartree
24	BD(1)H6(C4) 6s(100.00%)	0.777575226	0.093946066 Hartree
25	BD(1)O8(H9) 8s(19.71%)p4.07(80.18%)d0.01(0.11%)	1.465605117	-0.398423260 Hartree
26	BD(1)H9(O8) 9s(100.00%)	0.530366058	0.138049722 Hartree
27	BD(1)C11(C12) 11s(39.06%)p1.56(60.91%)d0.00(0.03%)	1.016998132	-0.040421063 Hartree
28	BD(1)C12(C11) 12s(39.28%)p1.55(60.68%)d0.00(0.04%)	0.983309675	-0.014293944 Hartree
29	BD(2)C11(C12) 11s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.988952649	-0.102002120 Hartree
30	BD(2)C12(C11) 12s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.026992674	-0.108107088 Hartree
31	BD(1)C11(H15) 11s(27.95%)p2.58(71.99%)d0.00(0.06%)	1.220612707	-0.123640590 Hartree
32	BD(1)H15(C11) 15s(100.00%)	0.773197073	0.091893344 Hartree
33	BD(1)C12(H13) 12s(30.26%)p2.30(69.68%)d0.00(0.06%)	1.214047528	-0.121002506 Hartree
34	BD(1)H13(C12) 13s(100.00%)	0.778802771	0.092316921 Hartree
35	BD(1)C12(H14) 12s(30.45%)p2.28(69.48%)d0.00(0.06%)	1.213799364	-0.123460026 Hartree
36	BD(1)H14(C12) 14s(100.00%)	0.783052735	0.093023055 Hartree
37	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999243415	-10.052524525 Hartree
38	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999098287	-10.114465972 Hartree
39	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999084901	-10.041123604 Hartree
40	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999104974	-10.038387031 Hartree
41	CR(1)O8 s(100.00%)p0.00(0.00%)	1.999829124	-18.952035351 Hartree
42	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999119970	-10.049698771 Hartree
43	CR(1)C12 s(100.00%)p0.00(0.00%)	1.999105866	-10.038343475 Hartree
44	LP(1)O8 s(49.81%)p1.01(50.14%)d0.00(0.06%)	1.984059117	-0.590762855 Hartree
45	LP(2)O8 s(0.52%)p99.99(99.39%)d0.18(0.09%)	1.960018348	-0.287496261 Hartree
46	RY*(1)C1 s(2.33%)p40.36(93.88%)d1.63(3.79%)	0.003338225	0.842589701 Hartree
47	RY*(2)C1 s(0.10%)p99.99(94.73%)d52.43(5.17%)	0.002725849	0.794115519 Hartree
48	RY*(3)C1 s(1.58%)p56.54(89.23%)d5.83(9.20%)	0.002139167	0.882908669 Hartree
49	RY*(4)C1 s(71.19%)p0.03(1.84%)d0.38(26.97%)	0.000522026	1.628859500 Hartree
50	RY*(5)C1 s(1.28%)p0.76(0.98%)d76.29(97.74%)	0.000397963	1.969215564 Hartree
51	RY*(6)C1 s(18.20%)p0.07(1.31%)d4.42(80.49%)	0.000108645	2.157039452 Hartree
52	RY*(7)C1 s(9.20%)p0.58(5.29%)d9.30(85.51%)	0.000043599	2.113213841 Hartree
53	RY*(8)C1 s(1.56%)p6.41(10.01%)d56.63(88.43%)	0.000042795	1.957865155 Hartree
54	RY*(9)C1 s(90.60%)p0.01(0.71%)d0.10(8.69%)	0.000010595	4.077651104 Hartree
55	RY*(10)C1 s(3.97%)p0.56(2.24%)d23.64(93.80%)	0.000014659	2.070586112 Hartree
56	RY*(1)C2 s(1.95%)p46.91(91.61%)d3.29(6.43%)	0.005604012	0.858616920 Hartree
57	RY*(2)C2 s(1.08%)p78.66(85.33%)d12.52(13.58%)	0.002562699	1.016528015 Hartree
58	RY*(3)C2 s(27.69%)p1.42(39.28%)d1.19(33.03%)	0.002041848	1.350947395 Hartree
59	RY*(4)C2 s(5.53%)p7.36(40.69%)d9.73(53.78%)	0.001536818	1.532360262 Hartree
60	RY*(5)C2 s(6.28%)p3.18(19.96%)d11.74(73.76%)	0.001140098	1.780054081 Hartree
61	RY*(6)C2 s(1.72%)p0.58(0.99%)d56.64(97.29%)	0.000605973	2.328589519 Hartree
62	RY*(7)C2 s(46.18%)p0.03(1.36%)d1.14(52.46%)	0.000412110	1.742927034 Hartree
63	RY*(8)C2 s(8.30%)p0.37(3.07%)d10.68(88.63%)	0.000138940	2.159094163 Hartree
64	RY*(9)C2 s(13.57%)p1.18(16.05%)d5.18(70.37%)	0.000059644	2.057129733 Hartree
65	RY*(10)C2 s(87.66%)p0.02(2.10%)d0.12(10.24%)	0.000015506	4.050256193 Hartree
66	RY*(1)C3 s(0.13%)p99.99(93.91%)d46.83(5.97%)	0.004714221	1.107523397 Hartree
67	RY*(2)C3 s(3.94%)p23.49(92.59%)d0.88(3.47%)	0.003589661	0.785508280 Hartree
68	RY*(3)C3 s(11.64%)p6.64(77.32%)d0.95(11.04%)	0.002088385	0.820582502 Hartree
69	RY*(4)C3 s(78.42%)p0.16(12.48%)d0.12(9.09%)	0.000691423	1.104984908 Hartree
70	RY*(5)C3 s(10.25%)p0.23(2.35%)d8.53(87.40%)	0.000131995	2.197892132 Hartree
71	RY*(6)C3 s(9.61%)p0.84(8.04%)d8.57(82.36%)	0.000068234	2.108154826 Hartree
72	RY*(7)C3 s(7.34%)p0.31(2.25%)d12.31(90.40%)	0.000043871	2.368431605 Hartree
73	RY*(8)C3 s(73.31%)p0.03(2.01%)d0.34(24.68%)	0.000018235	3.592063663 Hartree
74	RY*(9)C3 s(0.41%)p11.79(4.87%)d99.99(94.72%)	0.000013824	2.187723680 Hartree
75	RY*(10)C3 s(4.95%)p0.89(4.38%)d18.31(90.67%)	0.000005476	2.095788235 Hartree
76	RY*(1)C4 s(0.16%)p99.99(91.40%)d52.78(8.44%)	0.003213832	1.168734349 Hartree
77	RY*(2)C4 s(18.12%)p4.51(81.73%)d0.01(0.15%)	0.001350630	0.673147077 Hartree
78	RY*(3)C4 s(0.21%)p99.99(97.24%)d12.44(2.56%)	0.000201529	0.639638952 Hartree
79	RY*(4)C4 s(34.74%)p0.16(5.42%)d1.72(59.85%)	0.000045989	1.956156492 Hartree
80	RY*(5)C4 s(70.83%)p0.25(17.71%)d0.16(11.47%)	0.000007558	1.644287265 Hartree
81	RY*(6)C4 s(0.37%)p1.87(0.69%)d99.99(98.94%)	0.000005548	2.111246094 Hartree
82	RY*(7)C4 s(70.04%)p0.04(2.46%)d0.39(27.50%)	0.000002112	3.339221764 Hartree
83	RY*(8)C4 s(5.50%)p0.08(0.42%)d17.12(94.09%)	0.000007853	2.292580980 Hartree
84	RY*(9)C4 s(0.02%)p60.67(1.22%)d99.99(98.76%)	0.000009561	1.873621791 Hartree
85	RY*(10)C4 s(0.03%)p71.78(1.95%)d99.99(98.03%)	0.000005948	1.922683251 Hartree
86	RY*(1)H5 s(100.00%)	0.001075946	0.689436648 Hartree
87	RY*(1)H6 s(100.00%)	0.000722614	0.608478498 Hartree
88	RY*(1)H7 s(100.00%)	0.001533915	0.610297133 Hartree
89	RY*(1)O8 s(0.10%)p99.99(92.58%)d72.76(7.32%)	0.001708849	1.058272826 Hartree
90	RY*(2)O8 s(19.18%)p3.32(63.68%)d0.89(17.14%)	0.001435814	1.299845204 Hartree
91	RY*(3)O8 s(65.45%)p0.49(32.35%)d0.03(2.20%)	0.000427253	1.599388711 Hartree
92	RY*(4)O8 s(6.52%)p10.43(68.05%)d3.90(25.43%)	0.000036614	1.445629896 Hartree
93	RY*(5)O8 s(6.12%)p0.78(4.79%)d14.57(89.10%)	0.000031106	2.035106560 Hartree
94	RY*(6)O8 s(87.75%)p0.00(0.02%)d0.14(12.23%)	0.000002665	3.580497750 Hartree
95	RY*(7)O8 s(2.59%)p3.18(8.24%)d34.43(89.17%)	0.000004951	2.061052847 Hartree
96	RY*(8)O8 s(2.58%)p2.29(5.92%)d35.49(91.50%)	0.000003922	2.029086126 Hartree
97	RY*(9)O8 s(9.40%)p2.17(20.40%)d7.47(70.20%)	0.000004546	1.997087440 Hartree
98	RY*(10)O8 s(0.30%)p14.25(4.32%)d99.99(95.38%)	0.000008661	2.086016653 Hartree
99	RY*(1)H9 s(100.00%)	0.001667290	0.631682192 Hartree
100	RY*(1)H10 s(100.00%)	0.002388716	0.668797324 Hartree
101	RY*(1)C11 s(0.02%)p99.99(91.95%)d99.99(8.03%)	0.004375685	1.148610838 Hartree
102	RY*(2)C11 s(10.11%)p8.77(88.71%)d0.12(1.17%)	0.003082938	0.709046761 Hartree
103	RY*(3)C11 s(0.12%)p99.99(76.54%)d99.99(23.34%)	0.001762470	0.944944512 Hartree
104	RY*(4)C11 s(77.70%)p0.12(9.37%)d0.17(12.93%)	0.000396428	1.177534661 Hartree
105	RY*(5)C11 s(11.73%)p0.21(2.50%)d7.31(85.78%)	0.000139190	2.197873643 Hartree
106	RY*(6)C11 s(80.35%)p0.03(2.14%)d0.22(17.50%)	0.000024998	3.774618079 Hartree
107	RY*(7)C11 s(6.02%)p1.68(10.13%)d13.94(83.85%)	0.000012642	2.109928263 Hartree
108	RY*(8)C11 s(0.57%)p0.91(0.52%)d99.99(98.90%)	0.000015556	2.196556054 Hartree
109	RY*(9)C11 s(12.31%)p0.83(10.18%)d6.29(77.50%)	0.000009837	2.178539322 Hartree
110	RY*(10)C11 s(1.06%)p7.65(8.15%)d85.27(90.79%)	0.000009656	1.781079974 Hartree
111	RY*(1)C12 s(0.03%)p99.99(90.88%)d99.99(9.09%)	0.003121534	1.170741112 Hartree
112	RY*(2)C12 s(16.69%)p4.98(83.16%)d0.01(0.16%)	0.001383876	0.659325522 Hartree
113	RY*(3)C12 s(0.01%)p1.00(98.89%)d0.01(1.10%)	0.000226256	0.613187611 Hartree
114	RY*(4)C12 s(64.12%)p0.13(8.44%)d0.43(27.44%)	0.000027997	1.232932224 Hartree
115	RY*(5)C12 s(8.99%)p0.70(6.26%)d9.43(84.75%)	0.000020601	2.189980915 Hartree
116	RY*(6)C12 s(13.78%)p0.26(3.62%)d5.99(82.59%)	0.000006164	1.759336006 Hartree
117	RY*(7)C12 s(84.56%)p0.04(3.61%)d0.14(11.83%)	0.000002173	3.725110526 Hartree
118	RY*(8)C12 s(1.03%)p1.22(1.26%)d94.44(97.71%)	0.000010773	2.276839658 Hartree
119	RY*(9)C12 s(1.10%)p1.19(1.31%)d88.98(97.60%)	0.000006581	2.027481961 Hartree
120	RY*(10)C12 s(9.70%)p0.29(2.80%)d9.02(87.50%)	0.000002420	1.932149971 Hartree
121	RY*(1)H13 s(100.00%)	0.000721863	0.606704017 Hartree
122	RY*(1)H14 s(100.00%)	0.001145271	0.679176589 Hartree
123	RY*(1)H15 s(100.00%)	0.001233282	0.600432721 Hartree
124	RY*(1)H16 s(100.00%)	0.001727422	0.664936214 Hartree
125	RY*(1)H17 s(100.00%)	0.002172579	0.681376154 Hartree

Display Range		- / 125
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	4288, 4289	1.983897123	-0.599827817 Hartree
2	BD(1)C1-C11	4290, 4291	1.981714110	-0.618817011 Hartree
3	BD(1)C1-H16	4292, 4293	1.967139820	-0.489386105 Hartree
4	BD(1)C1-H17	4294, 4295	1.969742037	-0.488429989 Hartree
5	BD(1)C2-C3	4296, 4297	1.977689643	-0.618388426 Hartree
6	BD(1)C2-O8	4298, 4299	1.990607177	-0.791639468 Hartree
7	BD(1)C2-H10	4300, 4301	1.972051334	-0.498184381 Hartree
8	BD(1)C3-C4	4302, 4303	1.990506044	-0.727202182 Hartree
9	BD(2)C3-C4	4304, 4305	1.972697160	-0.266793683 Hartree
10	BD(1)C3-H7	4306, 4307	1.976840640	-0.500758592 Hartree
11	BD(1)C4-H5	4308, 4309	1.985952590	-0.512951687 Hartree
12	BD(1)C4-H6	4310, 4311	1.985125092	-0.510900363 Hartree
13	BD(1)O8-H9	4312, 4313	1.988811118	-0.693828377 Hartree
14	BD(1)C11-C12	4314, 4315	1.990649585	-0.733414413 Hartree
15	BD(2)C11-C12	4316, 4317	1.982079084	-0.263898757 Hartree
16	BD(1)C11-H15	4318, 4319	1.978473280	-0.506413854 Hartree
17	BD(1)C12-H13	4320, 4321	1.985228437	-0.511773981 Hartree
18	BD(1)C12-H14	4322, 4323	1.985874214	-0.513846834 Hartree
19	CR(1)C1	4324	1.999243415	-10.052524525 Hartree
20	CR(1)C2	4325	1.999098287	-10.114465972 Hartree
21	CR(1)C3	4326	1.999084901	-10.041123604 Hartree
22	CR(1)C4	4327	1.999104974	-10.038387031 Hartree
23	CR(1)O8	4328	1.999829124	-18.952035351 Hartree
24	CR(1)C11	4329	1.999119970	-10.049698771 Hartree
25	CR(1)C12	4330	1.999105866	-10.038343475 Hartree
26	LP(1)O8	4331	1.984059117	-0.590762855 Hartree
27	LP(2)O8	4332	1.960018348	-0.287496261 Hartree
28	RY*(1)C1	4333	0.003338225	0.842589701 Hartree
29	RY*(2)C1	4334	0.002725849	0.794115519 Hartree
30	RY*(3)C1	4335	0.002139167	0.882908669 Hartree
31	RY*(4)C1	4336	0.000522026	1.628859500 Hartree
32	RY*(5)C1	4337	0.000397963	1.969215564 Hartree
33	RY*(6)C1	4338	0.000108645	2.157039452 Hartree
34	RY*(7)C1	4339	0.000043599	2.113213841 Hartree
35	RY*(8)C1	4340	0.000042795	1.957865155 Hartree
36	RY*(9)C1	4341	0.000010595	4.077651104 Hartree
37	RY*(10)C1	4342	0.000014659	2.070586112 Hartree
38	RY*(1)C2	4343	0.005604012	0.858616920 Hartree
39	RY*(2)C2	4344	0.002562699	1.016528015 Hartree
40	RY*(3)C2	4345	0.002041848	1.350947395 Hartree
41	RY*(4)C2	4346	0.001536818	1.532360262 Hartree
42	RY*(5)C2	4347	0.001140098	1.780054081 Hartree
43	RY*(6)C2	4348	0.000605973	2.328589519 Hartree
44	RY*(7)C2	4349	0.000412110	1.742927034 Hartree
45	RY*(8)C2	4350	0.000138940	2.159094163 Hartree
46	RY*(9)C2	4351	0.000059644	2.057129733 Hartree
47	RY*(10)C2	4352	0.000015506	4.050256193 Hartree
48	RY*(1)C3	4353	0.004714221	1.107523397 Hartree
49	RY*(2)C3	4354	0.003589661	0.785508280 Hartree
50	RY*(3)C3	4355	0.002088385	0.820582502 Hartree
51	RY*(4)C3	4356	0.000691423	1.104984908 Hartree
52	RY*(5)C3	4357	0.000131995	2.197892132 Hartree
53	RY*(6)C3	4358	0.000068234	2.108154826 Hartree
54	RY*(7)C3	4359	0.000043871	2.368431605 Hartree
55	RY*(8)C3	4360	0.000018235	3.592063663 Hartree
56	RY*(9)C3	4361	0.000013824	2.187723680 Hartree
57	RY*(10)C3	4362	0.000005476	2.095788235 Hartree
58	RY*(1)C4	4363	0.003213832	1.168734349 Hartree
59	RY*(2)C4	4364	0.001350630	0.673147077 Hartree
60	RY*(3)C4	4365	0.000201529	0.639638952 Hartree
61	RY*(4)C4	4366	0.000045989	1.956156492 Hartree
62	RY*(5)C4	4367	0.000007558	1.644287265 Hartree
63	RY*(6)C4	4368	0.000005548	2.111246094 Hartree
64	RY*(7)C4	4369	0.000002112	3.339221764 Hartree
65	RY*(8)C4	4370	0.000007853	2.292580980 Hartree
66	RY*(9)C4	4371	0.000009561	1.873621791 Hartree
67	RY*(10)C4	4372	0.000005948	1.922683251 Hartree
68	RY*(1)H5	4373	0.001075946	0.689436648 Hartree
69	RY*(1)H6	4374	0.000722614	0.608478498 Hartree
70	RY*(1)H7	4375	0.001533915	0.610297133 Hartree
71	RY*(1)O8	4376	0.001708849	1.058272826 Hartree
72	RY*(2)O8	4377	0.001435814	1.299845204 Hartree
73	RY*(3)O8	4378	0.000427253	1.599388711 Hartree
74	RY*(4)O8	4379	0.000036614	1.445629896 Hartree
75	RY*(5)O8	4380	0.000031106	2.035106560 Hartree
76	RY*(6)O8	4381	0.000002665	3.580497750 Hartree
77	RY*(7)O8	4382	0.000004951	2.061052847 Hartree
78	RY*(8)O8	4383	0.000003922	2.029086126 Hartree
79	RY*(9)O8	4384	0.000004546	1.997087440 Hartree
80	RY*(10)O8	4385	0.000008661	2.086016653 Hartree
81	RY*(1)H9	4386	0.001667290	0.631682192 Hartree
82	RY*(1)H10	4387	0.002388716	0.668797324 Hartree
83	RY*(1)C11	4388	0.004375685	1.148610838 Hartree
84	RY*(2)C11	4389	0.003082938	0.709046761 Hartree
85	RY*(3)C11	4390	0.001762470	0.944944512 Hartree
86	RY*(4)C11	4391	0.000396428	1.177534661 Hartree
87	RY*(5)C11	4392	0.000139190	2.197873643 Hartree
88	RY*(6)C11	4393	0.000024998	3.774618079 Hartree
89	RY*(7)C11	4394	0.000012642	2.109928263 Hartree
90	RY*(8)C11	4395	0.000015556	2.196556054 Hartree
91	RY*(9)C11	4396	0.000009837	2.178539322 Hartree
92	RY*(10)C11	4397	0.000009656	1.781079974 Hartree
93	RY*(1)C12	4398	0.003121534	1.170741112 Hartree
94	RY*(2)C12	4399	0.001383876	0.659325522 Hartree
95	RY*(3)C12	4400	0.000226256	0.613187611 Hartree
96	RY*(4)C12	4401	0.000027997	1.232932224 Hartree
97	RY*(5)C12	4402	0.000020601	2.189980915 Hartree
98	RY*(6)C12	4403	0.000006164	1.759336006 Hartree
99	RY*(7)C12	4404	0.000002173	3.725110526 Hartree
100	RY*(8)C12	4405	0.000010773	2.276839658 Hartree
101	RY*(9)C12	4406	0.000006581	2.027481961 Hartree
102	RY*(10)C12	4407	0.000002420	1.932149971 Hartree
103	RY*(1)H13	4408	0.000721863	0.606704017 Hartree
104	RY*(1)H14	4409	0.001145271	0.679176589 Hartree
105	RY*(1)H15	4410	0.001233282	0.600432721 Hartree
106	RY*(1)H16	4411	0.001727422	0.664936214 Hartree
107	RY*(1)H17	4412	0.002172579	0.681376154 Hartree
108	BD*(1)C1-C2		0.033248189	0.385807757 Hartree
109	BD*(1)C1-C11		0.019825429	0.435659955 Hartree
110	BD*(1)C1-H16		0.013144030	0.430648308 Hartree
111	BD*(1)C1-H17		0.017111775	0.445588612 Hartree
112	BD*(1)C2-C3		0.029507782	0.432498722 Hartree
113	BD*(1)C2-O8		0.028015456	0.294024779 Hartree
114	BD*(1)C2-H10		0.033193478	0.438572070 Hartree
115	BD*(1)C3-C4		0.009709688	0.677103530 Hartree
116	BD*(2)C3-C4		0.021517957	0.066739087 Hartree
117	BD*(1)C3-H7		0.015536761	0.484763644 Hartree
118	BD*(1)C4-H5		0.011081217	0.485735473 Hartree
119	BD*(1)C4-H6		0.007376866	0.484373085 Hartree
120	BD*(1)O8-H9		0.007160056	0.433454840 Hartree
121	BD*(1)C11-C12		0.009658221	0.678699407 Hartree
122	BD*(2)C11-C12		0.033866239	0.053789549 Hartree
123	BD*(1)C11-H15		0.015336501	0.474666608 Hartree
124	BD*(1)C12-H13		0.007621862	0.483088397 Hartree
125	BD*(1)C12-H14		0.010977885	0.483409863 Hartree

\@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce