WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₈H₆O₄
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-609.246355998 Hartree
Dipole Moment	3.5318 Debye
Server	default (2770075)
CPU time	186.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.5809442	0.05273462216
b	0.9930339	0.03312404544
c	0.7215202	0.02406732327

Molecular Orbitals

Display Range		- / 192
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.23280 Hartree
2	-	2	-19.17383 Hartree
3	-	2	-19.17154 Hartree
4	-	2	-19.17154 Hartree
5	-	2	-10.35245 Hartree
6	-	2	-10.35096 Hartree
7	-	2	-10.27625 Hartree
8	-	2	-10.27592 Hartree
9	-	2	-10.24286 Hartree
10	-	2	-10.24018 Hartree
11	-	2	-10.21774 Hartree
12	-	2	-10.21495 Hartree
13	-	2	-1.15397 Hartree
14	-	2	-1.08852 Hartree
15	-	2	-1.07491 Hartree
16	-	2	-1.04616 Hartree
17	-	2	-0.86036 Hartree
18	-	2	-0.80892 Hartree
19	-	2	-0.77697 Hartree
20	-	2	-0.70897 Hartree
21	-	2	-0.65040 Hartree
22	-	2	-0.63636 Hartree
23	-	2	-0.57851 Hartree
24	-	2	-0.57128 Hartree
25	-	2	-0.55501 Hartree
26	-	2	-0.52733 Hartree
27	-	2	-0.49486 Hartree
28	-	2	-0.49134 Hartree
29	-	2	-0.46931 Hartree
30	-	2	-0.45859 Hartree
31	-	2	-0.44150 Hartree
32	-	2	-0.42264 Hartree
33	-	2	-0.41950 Hartree
34	-	2	-0.41322 Hartree
35	-	2	-0.40971 Hartree
36	-	2	-0.38831 Hartree
37	-	2	-0.37112 Hartree
38	-	2	-0.36437 Hartree
39	-	2	-0.34230 Hartree
40	-	2	-0.29832 Hartree
41	-	2	-0.29523 Hartree
42	-	2	-0.28610 Hartree
43	-	2	-0.26334 Hartree
44	-	0	-0.04224 Hartree
45	-	0	-0.02215 Hartree
46	-	0	0.00032 Hartree
47	-	0	0.05420 Hartree
48	-	0	0.08160 Hartree
49	-	0	0.09511 Hartree
50	-	0	0.10433 Hartree
51	-	0	0.12320 Hartree
52	-	0	0.12666 Hartree
53	-	0	0.13588 Hartree
54	-	0	0.14018 Hartree
55	-	0	0.15931 Hartree
56	-	0	0.19061 Hartree
57	-	0	0.20549 Hartree
58	-	0	0.21326 Hartree
59	-	0	0.22047 Hartree
60	-	0	0.27330 Hartree
61	-	0	0.28378 Hartree
62	-	0	0.30975 Hartree
63	-	0	0.31561 Hartree
64	-	0	0.34119 Hartree
65	-	0	0.36621 Hartree
66	-	0	0.39648 Hartree
67	-	0	0.47505 Hartree
68	-	0	0.48639 Hartree
69	-	0	0.51216 Hartree
70	-	0	0.52582 Hartree
71	-	0	0.52715 Hartree
72	-	0	0.53529 Hartree
73	-	0	0.53990 Hartree
74	-	0	0.58408 Hartree
75	-	0	0.58820 Hartree
76	-	0	0.59561 Hartree
77	-	0	0.61320 Hartree
78	-	0	0.62383 Hartree
79	-	0	0.63916 Hartree
80	-	0	0.64658 Hartree
81	-	0	0.67036 Hartree
82	-	0	0.67291 Hartree
83	-	0	0.68663 Hartree
84	-	0	0.70197 Hartree
85	-	0	0.75232 Hartree
86	-	0	0.76926 Hartree
87	-	0	0.77091 Hartree
88	-	0	0.77833 Hartree
89	-	0	0.79769 Hartree
90	-	0	0.81552 Hartree
91	-	0	0.82575 Hartree
92	-	0	0.83977 Hartree
93	-	0	0.84781 Hartree
94	-	0	0.85243 Hartree
95	-	0	0.86698 Hartree
96	-	0	0.88238 Hartree
97	-	0	0.91462 Hartree
98	-	0	0.92054 Hartree
99	-	0	0.93402 Hartree
100	-	0	0.95515 Hartree
101	-	0	1.00661 Hartree
102	-	0	1.02580 Hartree
103	-	0	1.04321 Hartree
104	-	0	1.05927 Hartree
105	-	0	1.07117 Hartree
106	-	0	1.08396 Hartree
107	-	0	1.12501 Hartree
108	-	0	1.13222 Hartree
109	-	0	1.15851 Hartree
110	-	0	1.23646 Hartree
111	-	0	1.23911 Hartree
112	-	0	1.27769 Hartree
113	-	0	1.29867 Hartree
114	-	0	1.35000 Hartree
115	-	0	1.41547 Hartree
116	-	0	1.46901 Hartree
117	-	0	1.47727 Hartree
118	-	0	1.48385 Hartree
119	-	0	1.49296 Hartree
120	-	0	1.52211 Hartree
121	-	0	1.55875 Hartree
122	-	0	1.58310 Hartree
123	-	0	1.60797 Hartree
124	-	0	1.62204 Hartree
125	-	0	1.65422 Hartree
126	-	0	1.68876 Hartree
127	-	0	1.70916 Hartree
128	-	0	1.72154 Hartree
129	-	0	1.75627 Hartree
130	-	0	1.76840 Hartree
131	-	0	1.77622 Hartree
132	-	0	1.79200 Hartree
133	-	0	1.80535 Hartree
134	-	0	1.81992 Hartree
135	-	0	1.83716 Hartree
136	-	0	1.84217 Hartree
137	-	0	1.87795 Hartree
138	-	0	1.90316 Hartree
139	-	0	1.92036 Hartree
140	-	0	1.93420 Hartree
141	-	0	1.94369 Hartree
142	-	0	1.97176 Hartree
143	-	0	2.00584 Hartree
144	-	0	2.03193 Hartree
145	-	0	2.04157 Hartree
146	-	0	2.09487 Hartree
147	-	0	2.11209 Hartree
148	-	0	2.13083 Hartree
149	-	0	2.15677 Hartree
150	-	0	2.19768 Hartree
151	-	0	2.20978 Hartree
152	-	0	2.22954 Hartree
153	-	0	2.29177 Hartree
154	-	0	2.33216 Hartree
155	-	0	2.37414 Hartree
156	-	0	2.39402 Hartree
157	-	0	2.41837 Hartree
158	-	0	2.42394 Hartree
159	-	0	2.47858 Hartree
160	-	0	2.49331 Hartree
161	-	0	2.51080 Hartree
162	-	0	2.53062 Hartree
163	-	0	2.53683 Hartree
164	-	0	2.58014 Hartree
165	-	0	2.59605 Hartree
166	-	0	2.63790 Hartree
167	-	0	2.66121 Hartree
168	-	0	2.67847 Hartree
169	-	0	2.70342 Hartree
170	-	0	2.74537 Hartree
171	-	0	2.78312 Hartree
172	-	0	2.79539 Hartree
173	-	0	2.85675 Hartree
174	-	0	2.87920 Hartree
175	-	0	2.92012 Hartree
176	-	0	2.96102 Hartree
177	-	0	2.99903 Hartree
178	-	0	3.01587 Hartree
179	-	0	3.14599 Hartree
180	-	0	3.17661 Hartree
181	-	0	3.94907 Hartree
182	-	0	4.00825 Hartree
183	-	0	4.15458 Hartree
184	-	0	4.18429 Hartree
185	-	0	4.24547 Hartree
186	-	0	4.32862 Hartree
187	-	0	4.45586 Hartree
188	-	0	4.51394 Hartree
189	-	0	4.53164 Hartree
190	-	0	4.65363 Hartree
191	-	0	4.73412 Hartree
192	-	0	4.82645 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.05244
2	C	-0.22556
3	C	-0.24816
4	C	0.04843
5	C	-0.38500
6	C	-0.39133
7	C	0.83861
8	O	-0.55209
9	C	0.83772
10	O	-0.52322
11	O	-0.52379
12	H	0.28697
13	H	0.30007
14	O	-0.55950
15	H	0.26731
16	H	0.25386
17	H	0.25288
18	H	0.27038

Natural Atomic Orbitals

Display Range		- / 192
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999038953	-10.148418598 Hartree
2	C1 Val(2S)	0.970659283	-0.250649970 Hartree
3	C1 Ryd(3S)	0.001421191	1.676036423 Hartree
4	C1 Ryd(4S)	0.000058518	4.275657753 Hartree
5	C1 Val(2p)	0.986176904	-0.110911490 Hartree
6	C1 Ryd(3p)	0.004292007	0.602758773 Hartree
7	C1 Val(2p)	1.164235582	-0.120074345 Hartree
8	C1 Ryd(3p)	0.009041677	1.130771437 Hartree
9	C1 Val(2p)	0.796928073	-0.102003556 Hartree
10	C1 Ryd(3p)	0.008253797	0.637443052 Hartree
11	C1 Ryd(3d)	0.000933342	2.104658581 Hartree
12	C1 Ryd(3d)	0.001576567	2.095388790 Hartree
13	C1 Ryd(3d)	0.001603096	2.159237074 Hartree
14	C1 Ryd(3d)	0.001545537	2.196878672 Hartree
15	C1 Ryd(3d)	0.001795056	2.109691963 Hartree
16	C2 Cor(1S)	1.998961392	-10.073666317 Hartree
17	C2 Val(2S)	1.000062839	-0.225589351 Hartree
18	C2 Ryd(3S)	0.001547253	1.074250627 Hartree
19	C2 Ryd(4S)	0.000051344	4.277439960 Hartree
20	C2 Val(2p)	0.998769273	-0.116551125 Hartree
21	C2 Ryd(3p)	0.003238239	0.693249081 Hartree
22	C2 Val(2p)	1.078509583	-0.085098043 Hartree
23	C2 Ryd(3p)	0.004743352	0.621985507 Hartree
24	C2 Val(2p)	1.132956089	-0.097493680 Hartree
25	C2 Ryd(3p)	0.003459479	0.906344241 Hartree
26	C2 Ryd(3d)	0.000857050	2.020690998 Hartree
27	C2 Ryd(3d)	0.000588276	2.190152536 Hartree
28	C2 Ryd(3d)	0.000743339	2.209174435 Hartree
29	C2 Ryd(3d)	0.000439979	2.219014080 Hartree
30	C2 Ryd(3d)	0.000636930	2.085975329 Hartree
31	C3 Cor(1S)	1.998944676	-10.069809064 Hartree
32	C3 Val(2S)	0.991148468	-0.216747216 Hartree
33	C3 Ryd(3S)	0.001171312	1.043427694 Hartree
34	C3 Ryd(4S)	0.000046595	4.248049364 Hartree
35	C3 Val(2p)	1.019655876	-0.117001912 Hartree
36	C3 Ryd(3p)	0.003207170	0.702240873 Hartree
37	C3 Val(2p)	1.171031587	-0.084863818 Hartree
38	C3 Ryd(3p)	0.003673431	0.841299176 Hartree
39	C3 Val(2p)	1.052492167	-0.089519550 Hartree
40	C3 Ryd(3p)	0.003709321	0.724308198 Hartree
41	C3 Ryd(3d)	0.000804327	2.023697840 Hartree
42	C3 Ryd(3d)	0.000519472	2.163288852 Hartree
43	C3 Ryd(3d)	0.000740522	2.195089206 Hartree
44	C3 Ryd(3d)	0.000561958	2.249121987 Hartree
45	C3 Ryd(3d)	0.000452986	2.097510684 Hartree
46	C4 Cor(1S)	1.999094767	-10.146145289 Hartree
47	C4 Val(2S)	0.972780560	-0.248970025 Hartree
48	C4 Ryd(3S)	0.001143944	1.618126459 Hartree
49	C4 Ryd(4S)	0.000061867	4.311949106 Hartree
50	C4 Val(2p)	0.998967044	-0.108068056 Hartree
51	C4 Ryd(3p)	0.003497606	0.625351628 Hartree
52	C4 Val(2p)	0.862214288	-0.102952265 Hartree
53	C4 Ryd(3p)	0.007388835	0.885038394 Hartree
54	C4 Val(2p)	1.090457961	-0.120919294 Hartree
55	C4 Ryd(3p)	0.008527401	0.835940570 Hartree
56	C4 Ryd(3d)	0.001450375	2.045698027 Hartree
57	C4 Ryd(3d)	0.000944513	2.128864398 Hartree
58	C4 Ryd(3d)	0.001870913	2.171676327 Hartree
59	C4 Ryd(3d)	0.001969716	2.236362933 Hartree
60	C4 Ryd(3d)	0.001203648	2.158670100 Hartree
61	C5 Cor(1S)	1.999014228	-10.100006614 Hartree
62	C5 Val(2S)	1.001121813	-0.279725323 Hartree
63	C5 Ryd(3S)	0.001930925	1.500367070 Hartree
64	C5 Ryd(4S)	0.000044442	4.348726092 Hartree
65	C5 Val(2p)	1.115535440	-0.143319360 Hartree
66	C5 Ryd(3p)	0.002590654	0.906455598 Hartree
67	C5 Val(2p)	1.058171918	-0.148752107 Hartree
68	C5 Ryd(3p)	0.004743984	0.755302435 Hartree
69	C5 Val(2p)	1.193942142	-0.149577858 Hartree
70	C5 Ryd(3p)	0.003563520	0.862919554 Hartree
71	C5 Ryd(3d)	0.000985873	2.208412357 Hartree
72	C5 Ryd(3d)	0.001005956	2.098848324 Hartree
73	C5 Ryd(3d)	0.000829653	2.176238284 Hartree
74	C5 Ryd(3d)	0.000676119	2.256147873 Hartree
75	C5 Ryd(3d)	0.000845707	2.116970652 Hartree
76	C6 Cor(1S)	1.999033342	-10.098501479 Hartree
77	C6 Val(2S)	1.007336823	-0.280538363 Hartree
78	C6 Ryd(3S)	0.001672843	1.534000308 Hartree
79	C6 Ryd(4S)	0.000049804	4.312293403 Hartree
80	C6 Val(2p)	1.108973877	-0.146700963 Hartree
81	C6 Ryd(3p)	0.003102786	0.917105248 Hartree
82	C6 Val(2p)	1.061488000	-0.149715980 Hartree
83	C6 Ryd(3p)	0.004548429	0.770245594 Hartree
84	C6 Val(2p)	1.198854473	-0.147772467 Hartree
85	C6 Ryd(3p)	0.001906050	0.828426523 Hartree
86	C6 Ryd(3d)	0.000767646	2.214701676 Hartree
87	C6 Ryd(3d)	0.000769469	2.027878383 Hartree
88	C6 Ryd(3d)	0.000764150	2.157242516 Hartree
89	C6 Ryd(3d)	0.000943970	2.308149081 Hartree
90	C6 Ryd(3d)	0.001114595	2.176479752 Hartree
91	C7 Cor(1S)	1.999243418	-10.234716904 Hartree
92	C7 Val(2S)	0.776910670	-0.193672819 Hartree
93	C7 Ryd(3S)	0.007143897	1.351178583 Hartree
94	C7 Ryd(4S)	0.000520441	3.569549054 Hartree
95	C7 Val(2p)	0.867089211	-0.072698441 Hartree
96	C7 Ryd(3p)	0.010965583	0.662561669 Hartree
97	C7 Val(2p)	0.699301941	-0.009438643 Hartree
98	C7 Ryd(3p)	0.016792627	0.758369265 Hartree
99	C7 Val(2p)	0.771552715	-0.154513780 Hartree
100	C7 Ryd(3p)	0.003579278	0.581736869 Hartree
101	C7 Ryd(3d)	0.002642315	2.608600611 Hartree
102	C7 Ryd(3d)	0.000824790	2.055936044 Hartree
103	C7 Ryd(3d)	0.001981949	2.316897569 Hartree
104	C7 Ryd(3d)	0.002402208	2.651614092 Hartree
105	C7 Ryd(3d)	0.000443750	2.443897937 Hartree
106	O8 Cor(1S)	1.999691287	-19.021107570 Hartree
107	O8 Val(2S)	1.643596569	-0.934002278 Hartree
108	O8 Ryd(3S)	0.001274973	2.106105253 Hartree
109	O8 Ryd(4S)	0.000042472	3.927014661 Hartree
110	O8 Val(2p)	1.746584188	-0.378371370 Hartree
111	O8 Ryd(3p)	0.001481327	1.178758603 Hartree
112	O8 Val(2p)	1.400104800	-0.353051526 Hartree
113	O8 Ryd(3p)	0.000402329	1.458480873 Hartree
114	O8 Val(2p)	1.744067946	-0.355885022 Hartree
115	O8 Ryd(3p)	0.000933498	1.056479844 Hartree
116	O8 Ryd(3d)	0.004815428	2.271398736 Hartree
117	O8 Ryd(3d)	0.003888542	1.819231240 Hartree
118	O8 Ryd(3d)	0.000267302	1.811898466 Hartree
119	O8 Ryd(3d)	0.002597746	1.983652971 Hartree
120	O8 Ryd(3d)	0.002342828	2.008317155 Hartree
121	C9 Cor(1S)	1.999231264	-10.235772828 Hartree
122	C9 Val(2S)	0.775722751	-0.193389590 Hartree
123	C9 Ryd(3S)	0.007198287	1.339848650 Hartree
124	C9 Ryd(4S)	0.000585079	3.537787190 Hartree
125	C9 Val(2p)	0.831794404	-0.086119428 Hartree
126	C9 Ryd(3p)	0.008567080	0.647588497 Hartree
127	C9 Val(2p)	0.720012584	-0.008802013 Hartree
128	C9 Ryd(3p)	0.017745694	0.760013788 Hartree
129	C9 Val(2p)	0.788628683	-0.144119114 Hartree
130	C9 Ryd(3p)	0.004498622	0.588749456 Hartree
131	C9 Ryd(3d)	0.003116600	2.623845811 Hartree
132	C9 Ryd(3d)	0.000832041	2.166606943 Hartree
133	C9 Ryd(3d)	0.002033278	2.375471806 Hartree
134	C9 Ryd(3d)	0.001668882	2.575948121 Hartree
135	C9 Ryd(3d)	0.000642099	2.348478839 Hartree
136	O10 Cor(1S)	1.999783366	-18.904167477 Hartree
137	O10 Val(2S)	1.699389783	-0.918835158 Hartree
138	O10 Ryd(3S)	0.000974249	2.107259268 Hartree
139	O10 Ryd(4S)	0.000070802	3.544628029 Hartree
140	O10 Val(2p)	1.753822695	-0.278183075 Hartree
141	O10 Ryd(3p)	0.001477917	1.132742119 Hartree
142	O10 Val(2p)	1.588301462	-0.330894094 Hartree
143	O10 Ryd(3p)	0.000395091	1.280295434 Hartree
144	O10 Val(2p)	1.462542828	-0.272371609 Hartree
145	O10 Ryd(3p)	0.000579669	1.078795915 Hartree
146	O10 Ryd(3d)	0.004650240	2.007953742 Hartree
147	O10 Ryd(3d)	0.000390456	1.808700884 Hartree
148	O10 Ryd(3d)	0.004599926	1.984046908 Hartree
149	O10 Ryd(3d)	0.004499976	2.291535243 Hartree
150	O10 Ryd(3d)	0.001745907	1.946336425 Hartree
151	O11 Cor(1S)	1.999781843	-18.901279710 Hartree
152	O11 Val(2S)	1.698946864	-0.917174203 Hartree
153	O11 Ryd(3S)	0.000980344	2.089139717 Hartree
154	O11 Ryd(4S)	0.000066564	3.548656647 Hartree
155	O11 Val(2p)	1.794396801	-0.283489427 Hartree
156	O11 Ryd(3p)	0.001383262	1.168576674 Hartree
157	O11 Val(2p)	1.607790045	-0.324732519 Hartree
158	O11 Ryd(3p)	0.000546930	1.261643919 Hartree
159	O11 Val(2p)	1.403538380	-0.267097964 Hartree
160	O11 Ryd(3p)	0.000508703	1.064715467 Hartree
161	O11 Ryd(3d)	0.004702949	2.152278432 Hartree
162	O11 Ryd(3d)	0.000808349	1.810174696 Hartree
163	O11 Ryd(3d)	0.004098152	1.922260349 Hartree
164	O11 Ryd(3d)	0.004702810	2.194824443 Hartree
165	O11 Ryd(3d)	0.001538584	1.970328402 Hartree
166	H12 Val(1S)	0.711451281	0.038884025 Hartree
167	H12 Ryd(2S)	0.001574861	0.683646381 Hartree
168	H13 Val(1S)	0.697965847	0.047271514 Hartree
169	H13 Ryd(2S)	0.001961062	0.654714788 Hartree
170	O14 Cor(1S)	1.999839078	-18.948189382 Hartree
171	O14 Val(2S)	1.652999659	-0.896457256 Hartree
172	O14 Ryd(3S)	0.000983549	1.745496511 Hartree
173	O14 Ryd(4S)	0.000073178	3.787633955 Hartree
174	O14 Val(2p)	1.872608519	-0.307956296 Hartree
175	O14 Ryd(3p)	0.002358225	1.150804719 Hartree
176	O14 Val(2p)	1.358323632	-0.283731027 Hartree
177	O14 Ryd(3p)	0.001147112	1.319595041 Hartree
178	O14 Val(2p)	1.662820636	-0.318247172 Hartree
179	O14 Ryd(3p)	0.001857222	1.139435485 Hartree
180	O14 Ryd(3d)	0.000662676	2.099348519 Hartree
181	O14 Ryd(3d)	0.001833422	2.178055538 Hartree
182	O14 Ryd(3d)	0.001351466	2.327642525 Hartree
183	O14 Ryd(3d)	0.000835663	2.282633018 Hartree
184	O14 Ryd(3d)	0.001808958	2.282158729 Hartree
185	H15 Val(1S)	0.731684378	0.069898620 Hartree
186	H15 Ryd(2S)	0.001010495	0.563804880 Hartree
187	H16 Val(1S)	0.745597330	0.068842213 Hartree
188	H16 Ryd(2S)	0.000547242	0.535668213 Hartree
189	H17 Val(1S)	0.746502525	0.064136548 Hartree
190	H17 Ryd(2S)	0.000618797	0.530160934 Hartree
191	H18 Val(1S)	0.728620458	0.071923300 Hartree
192	H18 Ryd(2S)	0.000998470	0.557841545 Hartree

Natural Hybrid Orbitals

Display Range		- / 192
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(25.48%)p2.92(74.46%)d0.00(0.07%)	1.012150224	-0.140416338 Hartree
2	BD(1)C2(C1) 2s(29.82%)p2.35(70.12%)d0.00(0.06%)	0.990771755	-0.122725968 Hartree
3	BD(1)C1(C6) 1s(26.37%)p2.79(73.56%)d0.00(0.06%)	0.963511707	-0.135461496 Hartree
4	BD(1)C6(C1) 6s(29.19%)p2.42(70.77%)d0.00(0.04%)	1.055385903	-0.174312080 Hartree
5	BD(1)C1(O14) 1s(19.30%)p4.17(80.44%)d0.01(0.26%)	0.678672642	-0.092215691 Hartree
6	BD(1)O14(C1) 14s(25.79%)p2.87(74.11%)d0.00(0.10%)	1.326953592	-0.436854351 Hartree
7	BD(1)C1(H18) 1s(28.51%)p2.51(71.44%)d0.00(0.05%)	1.278273384	-0.198529794 Hartree
8	BD(1)H18(C1) 18s(100.00%)	0.728608510	0.074154413 Hartree
9	BD(1)C2(C3) 2s(35.49%)p1.82(64.46%)d0.00(0.05%)	0.995027783	-0.061986594 Hartree
10	BD(1)C3(C2) 3s(35.93%)p1.78(64.02%)d0.00(0.04%)	0.997062137	-0.062347840 Hartree
11	BD(2)C2(C3) 2s(1.13%)p87.45(98.79%)d0.07(0.08%)	0.977514056	-0.131303310 Hartree
12	BD(2)C3(C2) 3s(0.62%)p99.99(99.30%)d0.13(0.08%)	1.004906578	-0.128856926 Hartree
13	BD(1)C2(H17) 2s(33.42%)p1.99(66.54%)d0.00(0.05%)	1.254832537	-0.192605774 Hartree
14	BD(1)H17(C2) 17s(100.00%)	0.746499068	0.065275021 Hartree
15	BD(1)C3(C4) 3s(29.96%)p2.34(69.99%)d0.00(0.05%)	0.984892023	-0.112797296 Hartree
16	BD(1)C4(C3) 4s(28.15%)p2.55(71.79%)d0.00(0.06%)	1.024322150	-0.146881709 Hartree
17	BD(1)C3(H16) 3s(33.36%)p2.00(66.59%)d0.00(0.04%)	1.254802657	-0.187578400 Hartree
18	BD(1)H16(C3) 16s(100.00%)	0.745594466	0.069880573 Hartree
19	BD(1)C4(C5) 4s(26.99%)p2.70(72.95%)d0.00(0.06%)	0.968579550	-0.134021224 Hartree
20	BD(1)C5(C4) 5s(29.18%)p2.43(70.78%)d0.00(0.04%)	1.048070365	-0.167819691 Hartree
21	BD(1)C4(O14) 4s(17.34%)p4.75(82.38%)d0.02(0.28%)	0.673169643	-0.089032845 Hartree
22	BD(1)O14(C4) 14s(24.96%)p3.00(74.93%)d0.00(0.11%)	1.330393768	-0.432443488 Hartree
23	BD(1)C4(H15) 4s(27.23%)p2.67(72.71%)d0.00(0.06%)	1.271193894	-0.193080007 Hartree
24	BD(1)H15(C4) 15s(100.00%)	0.731673206	0.072071142 Hartree
25	BD(1)C5(C6) 5s(21.61%)p3.63(78.33%)d0.00(0.06%)	0.964980261	-0.152416476 Hartree
26	BD(1)C6(C5) 6s(21.64%)p3.62(78.30%)d0.00(0.06%)	0.973525979	-0.152342428 Hartree
27	BD(1)C5(C9) 5s(25.82%)p2.87(74.11%)d0.00(0.07%)	1.092534882	-0.187525008 Hartree
28	BD(1)C9(C5) 9s(38.56%)p1.59(61.37%)d0.00(0.07%)	0.966222488	-0.134310548 Hartree
29	BD(1)C5(H13) 5s(23.35%)p3.28(76.59%)d0.00(0.06%)	1.268420200	-0.200243706 Hartree
30	BD(1)H13(C5) 13s(100.00%)	0.697953342	0.049712814 Hartree
31	BD(1)C6(C7) 6s(25.39%)p2.94(74.55%)d0.00(0.07%)	1.092716923	-0.185642237 Hartree
32	BD(1)C7(C6) 7s(38.48%)p1.60(61.46%)d0.00(0.06%)	0.964964303	-0.133954118 Hartree
33	BD(1)C6(H12) 6s(23.75%)p3.21(76.19%)d0.00(0.06%)	1.260557894	-0.200734182 Hartree
34	BD(1)H12(C6) 12s(100.00%)	0.711439321	0.041237690 Hartree
35	BD(1)C7(O8) 7s(26.52%)p2.76(73.28%)d0.01(0.19%)	0.690021484	-0.096712740 Hartree
36	BD(1)O8(C7) 8s(30.26%)p2.30(69.53%)d0.01(0.21%)	1.419019394	-0.531597810 Hartree
37	BD(1)C7(O11) 7s(34.90%)p1.86(65.00%)d0.00(0.10%)	0.699537189	-0.004042487 Hartree
38	BD(1)O11(C7) 11s(41.85%)p1.38(57.77%)d0.01(0.37%)	1.318041815	-0.536583455 Hartree
39	BD(2)C7(O11) 7s(0.01%)p1.00(99.83%)d0.00(0.16%)	0.767805877	-0.157108859 Hartree
40	BD(2)O11(C7) 11s(0.00%)p1.00(99.66%)d0.00(0.34%)	1.397123165	-0.266577057 Hartree
41	BD(1)O8(C9) 8s(30.31%)p2.29(69.48%)d0.01(0.21%)	1.419072214	-0.531762355 Hartree
42	BD(1)C9(O8) 9s(26.32%)p2.79(73.49%)d0.01(0.19%)	0.690258083	-0.095244258 Hartree
43	BD(1)C9(O10) 9s(35.04%)p1.85(64.86%)d0.00(0.10%)	0.700192740	-0.005698298 Hartree
44	BD(1)O10(C9) 10s(41.75%)p1.39(57.87%)d0.01(0.37%)	1.317156104	-0.537158563 Hartree
45	BD(2)C9(O10) 9s(0.01%)p99.99(99.82%)d13.53(0.16%)	0.767024977	-0.158410852 Hartree
46	BD(2)O10(C9) 10s(0.00%)p1.00(99.65%)d0.00(0.34%)	1.396282147	-0.268835665 Hartree
47	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999047336	-10.148583184 Hartree
48	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998965257	-10.073919864 Hartree
49	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998948233	-10.070164584 Hartree
50	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999103247	-10.146328527 Hartree
51	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999013488	-10.100321649 Hartree
52	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999033248	-10.098766719 Hartree
53	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999252054	-10.234878234 Hartree
54	CR(1)O8 s(100.00%)p0.00(0.00%)	1.999691220	-19.022241530 Hartree
55	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999239808	-10.235946126 Hartree
56	CR(1)O10 s(100.00%)p0.00(0.00%)	1.999781120	-18.905703961 Hartree
57	CR(1)O11 s(100.00%)p0.00(0.00%)	1.999779560	-18.902829871 Hartree
58	CR(1)O14 s(100.00%)	1.999839043	-18.948801465 Hartree
59	LP(1)O8 s(39.36%)p1.54(60.51%)d0.00(0.13%)	1.959775228	-0.604168520 Hartree
60	LP(2)O8 s(0.00%)p1.00(99.78%)d0.00(0.22%)	1.749999083	-0.357229995 Hartree
61	LP(1)O10 s(57.73%)p0.73(42.22%)d0.00(0.05%)	1.975956578	-0.709084218 Hartree
62	LP(2)O10 s(0.49%)p99.99(99.25%)d0.54(0.26%)	1.830969385	-0.284667867 Hartree
63	LP(1)O11 s(57.60%)p0.74(42.35%)d0.00(0.05%)	1.975754980	-0.706272247 Hartree
64	LP(2)O11 s(0.51%)p99.99(99.23%)d0.51(0.26%)	1.830024395	-0.282550895 Hartree
65	LP(1)O14 s(48.93%)p1.04(51.02%)d0.00(0.05%)	1.970675892	-0.625979444 Hartree
66	LP(2)O14 s(0.29%)p99.99(99.62%)d0.30(0.09%)	1.925826466	-0.307049517 Hartree
67	RY*(1)C1 s(2.51%)p36.81(92.24%)d2.10(5.26%)	0.005917850	0.693873346 Hartree
68	RY*(2)C1 s(2.92%)p27.51(80.24%)d5.77(16.84%)	0.003288818	0.925436315 Hartree
69	RY*(3)C1 s(1.42%)p53.52(76.22%)d15.70(22.36%)	0.002786864	1.463807202 Hartree
70	RY*(4)C1 s(4.07%)p3.76(15.31%)d19.80(80.62%)	0.001495719	1.775969152 Hartree
71	RY*(5)C1 s(0.44%)p33.15(14.59%)d99.99(84.97%)	0.000849689	1.912636069 Hartree
72	RY*(6)C1 s(70.37%)p0.03(2.00%)d0.39(27.63%)	0.000765638	1.774986326 Hartree
73	RY*(7)C1 s(15.27%)p0.28(4.20%)d5.27(80.52%)	0.000534319	1.989964996 Hartree
74	RY*(8)C1 s(1.24%)p0.36(0.44%)d79.31(98.32%)	0.000158717	2.180973185 Hartree
75	RY*(9)C1 s(11.53%)p1.11(12.82%)d6.56(75.65%)	0.000074125	2.206093458 Hartree
76	RY*(10)C1 s(90.56%)p0.02(2.04%)d0.08(7.40%)	0.000032550	4.047931013 Hartree
77	RY*(1)C2 s(7.91%)p10.68(84.51%)d0.96(7.58%)	0.002822544	0.732617167 Hartree
78	RY*(2)C2 s(7.53%)p10.35(77.98%)d1.92(14.48%)	0.002684728	1.311752998 Hartree
79	RY*(3)C2 s(0.82%)p99.99(93.95%)d6.39(5.23%)	0.001714975	0.692794941 Hartree
80	RY*(4)C2 s(82.76%)p0.16(12.90%)d0.05(4.34%)	0.000933494	1.072715601 Hartree
81	RY*(5)C2 s(1.81%)p5.07(9.18%)d49.13(89.00%)	0.000150092	2.024276045 Hartree
82	RY*(6)C2 s(7.00%)p1.44(10.09%)d11.85(82.91%)	0.000062923	2.168737334 Hartree
83	RY*(7)C2 s(10.01%)p0.15(1.46%)d8.84(88.52%)	0.000025905	2.182253010 Hartree
84	RY*(8)C2 s(0.47%)p0.29(0.14%)d99.99(99.39%)	0.000025608	2.170368191 Hartree
85	RY*(9)C2 s(0.11%)p72.81(7.86%)d99.99(92.03%)	0.000020484	2.096512706 Hartree
86	RY*(10)C2 s(81.72%)p0.02(2.01%)d0.20(16.27%)	0.000012272	3.830391795 Hartree
87	RY*(1)C3 s(6.10%)p13.81(84.21%)d1.59(9.70%)	0.002749352	1.184827481 Hartree
88	RY*(2)C3 s(2.59%)p33.64(87.27%)d3.91(10.13%)	0.002196477	0.810939443 Hartree
89	RY*(3)C3 s(3.77%)p23.38(88.09%)d2.16(8.15%)	0.001529878	0.779152393 Hartree
90	RY*(4)C3 s(83.92%)p0.13(10.88%)d0.06(5.20%)	0.000793239	1.057303529 Hartree
91	RY*(5)C3 s(0.18%)p62.76(11.10%)d99.99(88.73%)	0.000149046	1.988025441 Hartree
92	RY*(6)C3 s(5.26%)p1.05(5.52%)d16.95(89.22%)	0.000056287	2.321146833 Hartree
93	RY*(7)C3 s(11.22%)p0.36(4.07%)d7.55(84.70%)	0.000040675	2.086966361 Hartree
94	RY*(8)C3 s(0.59%)p0.95(0.57%)d99.99(98.84%)	0.000011078	2.137978169 Hartree
95	RY*(9)C3 s(0.96%)p6.78(6.52%)d96.14(92.52%)	0.000008364	2.001925443 Hartree
96	RY*(10)C3 s(85.52%)p0.02(1.87%)d0.15(12.60%)	0.000013845	3.903572267 Hartree
97	RY*(1)C4 s(1.89%)p50.63(95.89%)d1.17(2.22%)	0.005804714	0.694558211 Hartree
98	RY*(2)C4 s(2.29%)p32.36(74.02%)d10.36(23.70%)	0.003306993	1.362001286 Hartree
99	RY*(3)C4 s(1.90%)p30.75(58.51%)d20.80(39.59%)	0.002175232	1.280544988 Hartree
100	RY*(4)C4 s(0.09%)p99.99(37.00%)d99.99(62.91%)	0.001261894	1.527411809 Hartree
101	RY*(5)C4 s(46.88%)p0.15(7.20%)d0.98(45.92%)	0.001035254	1.594525149 Hartree
102	RY*(6)C4 s(15.98%)p0.52(8.29%)d4.74(75.73%)	0.000867136	2.061165433 Hartree
103	RY*(7)C4 s(28.18%)p0.11(3.04%)d2.44(68.78%)	0.000434169	2.044970225 Hartree
104	RY*(8)C4 s(4.60%)p0.19(0.87%)d20.53(94.53%)	0.000197203	2.221300641 Hartree
105	RY*(9)C4 s(3.72%)p3.93(14.61%)d21.96(81.67%)	0.000094405	2.049418099 Hartree
106	RY*(10)C4 s(94.75%)p0.01(0.74%)d0.05(4.51%)	0.000027954	4.164071484 Hartree
107	RY*(1)C5 s(1.24%)p76.41(95.07%)d2.96(3.68%)	0.004483901	0.968233732 Hartree
108	RY*(2)C5 s(1.36%)p68.97(94.03%)d3.38(4.61%)	0.002816073	0.797050844 Hartree
109	RY*(3)C5 s(4.00%)p21.16(84.73%)d2.81(11.26%)	0.001871976	1.122962108 Hartree
110	RY*(4)C5 s(80.21%)p0.07(5.27%)d0.18(14.52%)	0.001315458	1.513629136 Hartree
111	RY*(5)C5 s(7.38%)p1.05(7.77%)d11.50(84.85%)	0.000560064	2.142825149 Hartree
112	RY*(6)C5 s(1.31%)p2.22(2.90%)d73.36(95.80%)	0.000365600	2.023397459 Hartree
113	RY*(7)C5 s(5.68%)p0.79(4.49%)d15.80(89.82%)	0.000260558	2.164161242 Hartree
114	RY*(8)C5 s(0.32%)p3.44(1.11%)d99.99(98.56%)	0.000189198	2.108849412 Hartree
115	RY*(9)C5 s(0.06%)p75.66(4.63%)d99.99(95.30%)	0.000091803	2.090551942 Hartree
116	RY*(10)C5 s(98.46%)p0.00(0.18%)d0.01(1.36%)	0.000028547	4.285672482 Hartree
117	RY*(1)C6 s(3.27%)p28.31(92.66%)d1.24(4.06%)	0.003711771	0.966086582 Hartree
118	RY*(2)C6 s(7.71%)p11.68(90.05%)d0.29(2.24%)	0.002379098	0.860884459 Hartree
119	RY*(3)C6 s(13.83%)p5.14(71.12%)d1.09(15.06%)	0.001817281	1.195645060 Hartree
120	RY*(4)C6 s(57.12%)p0.18(10.03%)d0.58(32.85%)	0.000735858	1.666643965 Hartree
121	RY*(5)C6 s(0.59%)p0.50(0.29%)d99.99(99.12%)	0.000552247	2.188122709 Hartree
122	RY*(6)C6 s(13.72%)p1.15(15.79%)d5.14(70.49%)	0.000379620	1.879184442 Hartree
123	RY*(7)C6 s(1.25%)p10.76(13.46%)d68.16(85.29%)	0.000263337	1.920974903 Hartree
124	RY*(8)C6 s(4.44%)p1.42(6.29%)d20.13(89.27%)	0.000163912	2.069119562 Hartree
125	RY*(9)C6 s(3.55%)p0.06(0.22%)d27.13(96.23%)	0.000072295	2.270206098 Hartree
126	RY*(10)C6 s(94.56%)p0.00(0.28%)d0.05(5.17%)	0.000030892	4.218223097 Hartree
127	RY*(1)C7 s(16.52%)p5.04(83.28%)d0.01(0.20%)	0.018651318	0.690315681 Hartree
128	RY*(2)C7 s(1.15%)p69.38(79.67%)d16.71(19.19%)	0.010541038	1.094720575 Hartree
129	RY*(3)C7 s(20.10%)p2.29(46.11%)d1.68(33.78%)	0.003758607	1.309943421 Hartree
130	RY*(4)C7 s(21.78%)p0.90(19.63%)d2.69(58.58%)	0.002517465	1.884588902 Hartree
131	RY*(5)C7 s(10.00%)p1.34(13.35%)d7.66(76.64%)	0.002088189	2.197504067 Hartree
132	RY*(6)C7 s(11.06%)p2.56(28.30%)d5.48(60.63%)	0.001344894	1.727386108 Hartree
133	RY*(7)C7 s(24.80%)p0.15(3.69%)d2.88(71.51%)	0.000463059	2.153527122 Hartree
134	RY*(8)C7 s(68.09%)p0.08(5.69%)d0.38(26.21%)	0.000327579	3.475605420 Hartree
135	RY*(9)C7 s(22.46%)p0.90(20.31%)d2.55(57.22%)	0.000089301	2.088398053 Hartree
136	RY*(10)C7 s(4.11%)p0.09(0.39%)d23.21(95.50%)	0.000032436	2.340008195 Hartree
137	RY*(1)O8 s(80.24%)p0.20(16.33%)d0.04(3.43%)	0.001270888	2.145202625 Hartree
138	RY*(2)O8 s(10.70%)p7.07(75.59%)d1.28(13.72%)	0.001049150	1.123163854 Hartree
139	RY*(3)O8 s(0.96%)p84.93(81.21%)d18.65(17.83%)	0.001015699	1.302969977 Hartree
140	RY*(4)O8 s(0.03%)p99.99(53.76%)d99.99(46.22%)	0.000630842	2.023635835 Hartree
141	RY*(5)O8 s(7.90%)p0.65(5.13%)d11.01(86.97%)	0.000223375	1.905068590 Hartree
142	RY*(6)O8 s(0.83%)p1.00(0.83%)d99.99(98.33%)	0.000122167	1.797428069 Hartree
143	RY*(7)O8 s(0.15%)p99.99(64.04%)d99.99(35.81%)	0.000117020	1.481624730 Hartree
144	RY*(8)O8 s(2.07%)p0.15(0.32%)d47.25(97.62%)	0.000047597	1.849777680 Hartree
145	RY*(9)O8 s(23.31%)p0.14(3.38%)d3.15(73.31%)	0.000040949	2.314312957 Hartree
146	RY*(10)O8 s(73.90%)p0.00(0.11%)d0.35(25.99%)	0.000016408	3.682735929 Hartree
147	RY*(1)C9 s(16.77%)p4.95(83.00%)d0.01(0.22%)	0.018650222	0.684816646 Hartree
148	RY*(2)C9 s(1.53%)p51.41(78.47%)d13.10(20.00%)	0.010254616	1.111447699 Hartree
149	RY*(3)C9 s(17.67%)p2.66(47.03%)d2.00(35.30%)	0.003604351	1.316404942 Hartree
150	RY*(4)C9 s(21.67%)p0.79(17.06%)d2.83(61.26%)	0.002481261	1.936497074 Hartree
151	RY*(5)C9 s(10.55%)p1.41(14.89%)d7.07(74.56%)	0.002109170	2.177461448 Hartree
152	RY*(6)C9 s(10.54%)p2.77(29.14%)d5.72(60.32%)	0.001358456	1.721088114 Hartree
153	RY*(7)C9 s(38.87%)p0.04(1.74%)d1.53(59.38%)	0.000425660	2.117668526 Hartree
154	RY*(8)C9 s(67.43%)p0.11(7.36%)d0.37(25.21%)	0.000334024	3.622779354 Hartree
155	RY*(9)C9 s(11.81%)p1.76(20.74%)d5.71(67.45%)	0.000093796	1.926601268 Hartree
156	RY*(10)C9 s(3.22%)p0.32(1.01%)d29.78(95.77%)	0.000027699	2.310981138 Hartree
157	RY*(1)O10 s(2.32%)p41.00(95.17%)d1.08(2.51%)	0.001611623	1.230777606 Hartree
158	RY*(2)O10 s(67.70%)p0.45(30.38%)d0.03(1.91%)	0.000789480	2.159644801 Hartree
159	RY*(3)O10 s(10.72%)p7.85(84.09%)d0.48(5.19%)	0.000392885	1.298640386 Hartree
160	RY*(4)O10 s(19.04%)p0.43(8.23%)d3.82(72.73%)	0.000142694	2.509414145 Hartree
161	RY*(5)O10 s(31.81%)p2.09(66.32%)d0.06(1.87%)	0.000070519	1.114458575 Hartree
162	RY*(6)O10 s(0.56%)p4.44(2.47%)d99.99(96.97%)	0.000039651	1.958078808 Hartree
163	RY*(7)O10 s(1.20%)p1.67(2.00%)d80.70(96.80%)	0.000008166	1.802821901 Hartree
164	RY*(8)O10 s(1.59%)p0.35(0.55%)d61.74(97.86%)	0.000004607	1.906559426 Hartree
165	RY*(9)O10 s(64.03%)p0.14(9.22%)d0.42(26.75%)	0.000012048	3.336292790 Hartree
166	RY*(10)O10 s(1.07%)p2.38(2.55%)d89.94(96.38%)	0.000007360	1.866604388 Hartree
167	RY*(1)O11 s(2.62%)p36.23(95.06%)d0.88(2.32%)	0.001594971	1.227494084 Hartree
168	RY*(2)O11 s(67.22%)p0.46(30.85%)d0.03(1.93%)	0.000796675	2.123075718 Hartree
169	RY*(3)O11 s(11.03%)p7.60(83.83%)d0.47(5.14%)	0.000388550	1.310743564 Hartree
170	RY*(4)O11 s(18.43%)p0.44(8.11%)d3.99(73.46%)	0.000143130	2.507636213 Hartree
171	RY*(5)O11 s(31.09%)p2.18(67.70%)d0.04(1.21%)	0.000070119	1.101644745 Hartree
172	RY*(6)O11 s(0.42%)p4.81(2.05%)d99.99(97.53%)	0.000040526	1.968934920 Hartree
173	RY*(7)O11 s(0.51%)p6.22(3.16%)d99.99(96.33%)	0.000011793	1.774268331 Hartree
174	RY*(8)O11 s(2.53%)p0.26(0.65%)d38.34(96.83%)	0.000003669	1.921598227 Hartree
175	RY*(9)O11 s(64.12%)p0.13(8.61%)d0.43(27.26%)	0.000010615	3.295624657 Hartree
176	RY*(10)O11 s(2.06%)p0.48(0.98%)d47.03(96.96%)	0.000006619	1.952617990 Hartree
177	RY*(1)H12 s(100.00%)	0.001586820	0.681292715 Hartree
178	RY*(1)H13 s(100.00%)	0.001973567	0.652273488 Hartree
179	RY*(1)O14 s(0.04%)p99.99(88.12%)d99.99(11.84%)	0.002686965	1.155613948 Hartree
180	RY*(2)O14 s(1.72%)p48.38(83.33%)d8.68(14.95%)	0.001406251	1.159585094 Hartree
181	RY*(3)O14 s(92.12%)p0.07(6.59%)d0.01(1.29%)	0.000930096	1.825580552 Hartree
182	RY*(4)O14 s(2.85%)p26.76(76.15%)d7.38(21.01%)	0.000317657	1.564966280 Hartree
183	RY*(5)O14 s(6.13%)p2.65(16.21%)d12.68(77.67%)	0.000190533	2.033556555 Hartree
184	RY*(6)O14 s(18.82%)p0.52(9.80%)d3.79(71.38%)	0.000166108	2.242536218 Hartree
185	RY*(7)O14 s(9.57%)p0.89(8.51%)d8.56(81.92%)	0.000044499	2.412245900 Hartree
186	RY*(8)O14 s(5.18%)p0.82(4.22%)d17.50(90.60%)	0.000047915	2.575352993 Hartree
187	RY*(9)O14 s(9.65%)p0.38(3.64%)d8.99(86.72%)	0.000018716	2.511480368 Hartree
188	RY*(10)O14 s(53.97%)p0.07(3.75%)d0.78(42.28%)	0.000005496	2.828433264 Hartree
189	RY*(1)H15 s(100.00%)	0.001021668	0.561632359 Hartree
190	RY*(1)H16 s(100.00%)	0.000550106	0.534629853 Hartree
191	RY*(1)H17 s(100.00%)	0.000622254	0.529022461 Hartree
192	RY*(1)H18 s(100.00%)	0.001010418	0.555610432 Hartree

Natural Bond Orbitals

Display Range		- / 192
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	5737, 5738	1.974575211	-0.626651358 Hartree
2	BD(1)C1-C6	5739, 5740	1.971577743	-0.636600172 Hartree
3	BD(1)C1-O14	5741, 5742	1.983314396	-0.799012036 Hartree
4	BD(1)C1-H18	5743, 5744	1.985037560	-0.546543272 Hartree
5	BD(1)C2-C3	5745, 5746	1.980851162	-0.736197938 Hartree
6	BD(2)C2-C3	5747, 5748	1.948674726	-0.295500819 Hartree
7	BD(1)C2-H17	5749, 5750	1.985808704	-0.558136428 Hartree
8	BD(1)C3-C4	5751, 5752	1.979537336	-0.641035586 Hartree
9	BD(1)C3-H16	5753, 5754	1.985551247	-0.552312501 Hartree
10	BD(1)C4-C5	5755, 5756	1.971444097	-0.644524973 Hartree
11	BD(1)C4-O14	5757, 5758	1.975712123	-0.779954319 Hartree
12	BD(1)C4-H15	5759, 5760	1.981810664	-0.540896939 Hartree
13	BD(1)C5-C6	5761, 5762	1.918577683	-0.606176139 Hartree
14	BD(1)C5-C9	5763, 5764	1.979987723	-0.686704399 Hartree
15	BD(1)C5-H13	5765, 5766	1.947922404	-0.527219344 Hartree
16	BD(1)C6-C7	5767, 5768	1.978738928	-0.679744299 Hartree
17	BD(1)C6-H12	5769, 5770	1.953065878	-0.531912751 Hartree
18	BD(1)C7-O8	5771, 5772	1.985090402	-0.909180780 Hartree
19	BD(1)C7-O11	5773, 5774	1.996808043	-1.116222250 Hartree
20	BD(2)C7-O11	5775, 5776	1.990767408	-0.406327663 Hartree
21	BD(1)O8-C9	5777, 5778	1.985400029	-0.910369256 Hartree
22	BD(1)C9-O10	5779, 5780	1.996721142	-1.117815955 Hartree
23	BD(2)C9-O10	5781, 5782	1.990437930	-0.408420469 Hartree
24	CR(1)C1	5783	1.999047336	-10.148583184 Hartree
25	CR(1)C2	5784	1.998965257	-10.073919864 Hartree
26	CR(1)C3	5785	1.998948233	-10.070164584 Hartree
27	CR(1)C4	5786	1.999103247	-10.146328527 Hartree
28	CR(1)C5	5787	1.999013488	-10.100321649 Hartree
29	CR(1)C6	5788	1.999033248	-10.098766719 Hartree
30	CR(1)C7	5789	1.999252054	-10.234878234 Hartree
31	CR(1)O8	5790	1.999691220	-19.022241530 Hartree
32	CR(1)C9	5791	1.999239808	-10.235946126 Hartree
33	CR(1)O10	5792	1.999781120	-18.905703961 Hartree
34	CR(1)O11	5793	1.999779560	-18.902829871 Hartree
35	CR(1)O14	5794	1.999839043	-18.948801465 Hartree
36	LP(1)O8	5795	1.959775228	-0.604168520 Hartree
37	LP(2)O8	5796	1.749999082	-0.357229995 Hartree
38	LP(1)O10	5797	1.975956578	-0.709084218 Hartree
39	LP(2)O10	5798	1.830969385	-0.284667867 Hartree
40	LP(1)O11	5799	1.975754980	-0.706272247 Hartree
41	LP(2)O11	5800	1.830024395	-0.282550895 Hartree
42	LP(1)O14	5801	1.970675891	-0.625979443 Hartree
43	LP(2)O14	5802	1.925826466	-0.307049517 Hartree
44	RY*(1)C1	5803	0.005917850	0.693873346 Hartree
45	RY*(2)C1	5804	0.003288818	0.925436315 Hartree
46	RY*(3)C1	5805	0.002786864	1.463807202 Hartree
47	RY*(4)C1	5806	0.001495719	1.775969152 Hartree
48	RY*(5)C1	5807	0.000849689	1.912636069 Hartree
49	RY*(6)C1	5808	0.000765638	1.774986326 Hartree
50	RY*(7)C1	5809	0.000534319	1.989964996 Hartree
51	RY*(8)C1	5810	0.000158717	2.180973185 Hartree
52	RY*(9)C1	5811	0.000074125	2.206093458 Hartree
53	RY*(10)C1	5812	0.000032550	4.047931013 Hartree
54	RY*(1)C2	5813	0.002822544	0.732617167 Hartree
55	RY*(2)C2	5814	0.002684728	1.311752998 Hartree
56	RY*(3)C2	5815	0.001714975	0.692794941 Hartree
57	RY*(4)C2	5816	0.000933494	1.072715601 Hartree
58	RY*(5)C2	5817	0.000150092	2.024276045 Hartree
59	RY*(6)C2	5818	0.000062923	2.168737334 Hartree
60	RY*(7)C2	5819	0.000025905	2.182253010 Hartree
61	RY*(8)C2	5820	0.000025608	2.170368191 Hartree
62	RY*(9)C2	5821	0.000020484	2.096512706 Hartree
63	RY*(10)C2	5822	0.000012272	3.830391795 Hartree
64	RY*(1)C3	5823	0.002749352	1.184827481 Hartree
65	RY*(2)C3	5824	0.002196477	0.810939443 Hartree
66	RY*(3)C3	5825	0.001529878	0.779152393 Hartree
67	RY*(4)C3	5826	0.000793239	1.057303529 Hartree
68	RY*(5)C3	5827	0.000149046	1.988025441 Hartree
69	RY*(6)C3	5828	0.000056287	2.321146833 Hartree
70	RY*(7)C3	5829	0.000040675	2.086966361 Hartree
71	RY*(8)C3	5830	0.000011078	2.137978169 Hartree
72	RY*(9)C3	5831	0.000008364	2.001925443 Hartree
73	RY*(10)C3	5832	0.000013845	3.903572267 Hartree
74	RY*(1)C4	5833	0.005804714	0.694558211 Hartree
75	RY*(2)C4	5834	0.003306993	1.362001286 Hartree
76	RY*(3)C4	5835	0.002175232	1.280544988 Hartree
77	RY*(4)C4	5836	0.001261894	1.527411809 Hartree
78	RY*(5)C4	5837	0.001035254	1.594525149 Hartree
79	RY*(6)C4	5838	0.000867136	2.061165433 Hartree
80	RY*(7)C4	5839	0.000434169	2.044970225 Hartree
81	RY*(8)C4	5840	0.000197203	2.221300641 Hartree
82	RY*(9)C4	5841	0.000094405	2.049418099 Hartree
83	RY*(10)C4	5842	0.000027954	4.164071484 Hartree
84	RY*(1)C5	5843	0.004483901	0.968233732 Hartree
85	RY*(2)C5	5844	0.002816073	0.797050844 Hartree
86	RY*(3)C5	5845	0.001871976	1.122962108 Hartree
87	RY*(4)C5	5846	0.001315458	1.513629136 Hartree
88	RY*(5)C5	5847	0.000560064	2.142825149 Hartree
89	RY*(6)C5	5848	0.000365600	2.023397459 Hartree
90	RY*(7)C5	5849	0.000260558	2.164161242 Hartree
91	RY*(8)C5	5850	0.000189198	2.108849412 Hartree
92	RY*(9)C5	5851	0.000091803	2.090551942 Hartree
93	RY*(10)C5	5852	0.000028547	4.285672482 Hartree
94	RY*(1)C6	5853	0.003711771	0.966086582 Hartree
95	RY*(2)C6	5854	0.002379098	0.860884459 Hartree
96	RY*(3)C6	5855	0.001817281	1.195645060 Hartree
97	RY*(4)C6	5856	0.000735858	1.666643965 Hartree
98	RY*(5)C6	5857	0.000552247	2.188122709 Hartree
99	RY*(6)C6	5858	0.000379620	1.879184442 Hartree
100	RY*(7)C6	5859	0.000263337	1.920974903 Hartree
101	RY*(8)C6	5860	0.000163912	2.069119562 Hartree
102	RY*(9)C6	5861	0.000072295	2.270206098 Hartree
103	RY*(10)C6	5862	0.000030892	4.218223097 Hartree
104	RY*(1)C7	5863	0.018651318	0.690315681 Hartree
105	RY*(2)C7	5864	0.010541038	1.094720575 Hartree
106	RY*(3)C7	5865	0.003758607	1.309943421 Hartree
107	RY*(4)C7	5866	0.002517465	1.884588902 Hartree
108	RY*(5)C7	5867	0.002088189	2.197504067 Hartree
109	RY*(6)C7	5868	0.001344894	1.727386108 Hartree
110	RY*(7)C7	5869	0.000463059	2.153527122 Hartree
111	RY*(8)C7	5870	0.000327579	3.475605420 Hartree
112	RY*(9)C7	5871	0.000089301	2.088398053 Hartree
113	RY*(10)C7	5872	0.000032436	2.340008195 Hartree
114	RY*(1)O8	5873	0.001270888	2.145202625 Hartree
115	RY*(2)O8	5874	0.001049150	1.123163854 Hartree
116	RY*(3)O8	5875	0.001015699	1.302969977 Hartree
117	RY*(4)O8	5876	0.000630842	2.023635835 Hartree
118	RY*(5)O8	5877	0.000223375	1.905068590 Hartree
119	RY*(6)O8	5878	0.000122167	1.797428069 Hartree
120	RY*(7)O8	5879	0.000117020	1.481624730 Hartree
121	RY*(8)O8	5880	0.000047597	1.849777680 Hartree
122	RY*(9)O8	5881	0.000040949	2.314312957 Hartree
123	RY*(10)O8	5882	0.000016408	3.682735929 Hartree
124	RY*(1)C9	5883	0.018650222	0.684816646 Hartree
125	RY*(2)C9	5884	0.010254616	1.111447699 Hartree
126	RY*(3)C9	5885	0.003604351	1.316404942 Hartree
127	RY*(4)C9	5886	0.002481261	1.936497074 Hartree
128	RY*(5)C9	5887	0.002109170	2.177461448 Hartree
129	RY*(6)C9	5888	0.001358456	1.721088114 Hartree
130	RY*(7)C9	5889	0.000425660	2.117668526 Hartree
131	RY*(8)C9	5890	0.000334024	3.622779354 Hartree
132	RY*(9)C9	5891	0.000093796	1.926601268 Hartree
133	RY*(10)C9	5892	0.000027699	2.310981138 Hartree
134	RY*(1)O10	5893	0.001611623	1.230777606 Hartree
135	RY*(2)O10	5894	0.000789480	2.159644801 Hartree
136	RY*(3)O10	5895	0.000392885	1.298640386 Hartree
137	RY*(4)O10	5896	0.000142694	2.509414145 Hartree
138	RY*(5)O10	5897	0.000070519	1.114458575 Hartree
139	RY*(6)O10	5898	0.000039651	1.958078808 Hartree
140	RY*(7)O10	5899	0.000008166	1.802821901 Hartree
141	RY*(8)O10	5900	0.000004607	1.906559426 Hartree
142	RY*(9)O10	5901	0.000012048	3.336292790 Hartree
143	RY*(10)O10	5902	0.000007360	1.866604388 Hartree
144	RY*(1)O11	5903	0.001594971	1.227494084 Hartree
145	RY*(2)O11	5904	0.000796675	2.123075718 Hartree
146	RY*(3)O11	5905	0.000388550	1.310743564 Hartree
147	RY*(4)O11	5906	0.000143130	2.507636213 Hartree
148	RY*(5)O11	5907	0.000070119	1.101644745 Hartree
149	RY*(6)O11	5908	0.000040526	1.968934920 Hartree
150	RY*(7)O11	5909	0.000011793	1.774268331 Hartree
151	RY*(8)O11	5910	0.000003669	1.921598227 Hartree
152	RY*(9)O11	5911	0.000010615	3.295624657 Hartree
153	RY*(10)O11	5912	0.000006619	1.952617990 Hartree
154	RY*(1)H12	5913	0.001586820	0.681292715 Hartree
155	RY*(1)H13	5914	0.001973567	0.652273488 Hartree
156	RY*(1)O14	5915	0.002686965	1.155613948 Hartree
157	RY*(2)O14	5916	0.001406251	1.159585094 Hartree
158	RY*(3)O14	5917	0.000930096	1.825580552 Hartree
159	RY*(4)O14	5918	0.000317657	1.564966280 Hartree
160	RY*(5)O14	5919	0.000190533	2.033556555 Hartree
161	RY*(6)O14	5920	0.000166108	2.242536218 Hartree
162	RY*(7)O14	5921	0.000044499	2.412245900 Hartree
163	RY*(8)O14	5922	0.000047915	2.575352993 Hartree
164	RY*(9)O14	5923	0.000018716	2.511480368 Hartree
165	RY*(10)O14	5924	0.000005496	2.828433264 Hartree
166	RY*(1)H15	5925	0.001021668	0.561632359 Hartree
167	RY*(1)H16	5926	0.000550106	0.534629853 Hartree
168	RY*(1)H17	5927	0.000622254	0.529022461 Hartree
169	RY*(1)H18	5928	0.001010418	0.555610432 Hartree
170	BD*(1)C1-C2		0.028346767	0.363509052 Hartree
171	BD*(1)C1-C6		0.047319866	0.326826596 Hartree
172	BD*(1)C1-O14		0.022311838	0.269941994 Hartree
173	BD*(1)C1-H18		0.021844333	0.422167891 Hartree
174	BD*(1)C2-C3		0.011238757	0.611863504 Hartree
175	BD*(2)C2-C3		0.033745908	0.035340583 Hartree
176	BD*(1)C2-H17		0.015522901	0.430805675 Hartree
177	BD*(1)C3-C4		0.029676836	0.381356580 Hartree
178	BD*(1)C3-H16		0.014845876	0.434614674 Hartree
179	BD*(1)C4-C5		0.045205818	0.342684058 Hartree
180	BD*(1)C4-O14		0.027851287	0.258477986 Hartree
181	BD*(1)C4-H15		0.021056436	0.419888074 Hartree
182	BD*(1)C5-C6		0.019928556	0.301417234 Hartree
183	BD*(1)C5-C9		0.078769645	0.364868843 Hartree
184	BD*(1)C5-H13		0.018451137	0.376688451 Hartree
185	BD*(1)C6-C7		0.078942298	0.360147944 Hartree
186	BD*(1)C6-H12		0.018931338	0.372416258 Hartree
187	BD*(1)C7-O8		0.123950476	0.280870230 Hartree
188	BD*(1)C7-O11		0.020770960	0.575596308 Hartree
189	BD*(2)C7-O11		0.174161634	-0.017358253 Hartree
190	BD*(1)O8-C9		0.123930267	0.283362643 Hartree
191	BD*(1)C9-O10		0.020627702	0.574959095 Hartree
192	BD*(2)C9-O10		0.172869194	-0.018826048 Hartree

Quote

WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON.

WebMO Job Summary

610671: C8H6O4, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote