WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₈H₁₀O₄
Symmetry	C2H
Basis	6-31G(d)
RB3LYP Energy	-611.637049522 Hartree
Dipole Moment	0.0000 Debye
Server	default (2770159)
CPU time	40 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.7754508	0.09257907349
b	0.2377383	0.00793009609
c	0.2201995	0.00734506470

Molecular Orbitals

Display Range		- / 200
Orbital	Symmetry	Occupancy	Energy	Actions
1	AG	2	-19.20067 Hartree
2	BU	2	-19.20067 Hartree
3	AG	2	-19.17363 Hartree
4	BU	2	-19.17363 Hartree
5	BU	2	-10.37696 Hartree
6	AG	2	-10.37696 Hartree
7	BU	2	-10.25667 Hartree
8	AG	2	-10.25667 Hartree
9	AG	2	-10.25437 Hartree
10	BU	2	-10.25189 Hartree
11	BU	2	-10.19463 Hartree
12	AG	2	-10.19463 Hartree
13	AG	2	-1.06220 Hartree
14	BU	2	-1.06193 Hartree
15	AG	2	-0.99911 Hartree
16	BU	2	-0.99905 Hartree
17	AG	2	-0.80699 Hartree
18	BU	2	-0.77340 Hartree
19	AG	2	-0.76900 Hartree
20	BU	2	-0.68842 Hartree
21	AG	2	-0.65419 Hartree
22	BU	2	-0.62104 Hartree
23	AG	2	-0.60202 Hartree
24	BU	2	-0.53826 Hartree
25	AG	2	-0.52601 Hartree
26	AU	2	-0.48607 Hartree
27	BG	2	-0.48557 Hartree
28	BU	2	-0.47208 Hartree
29	AG	2	-0.46822 Hartree
30	AU	2	-0.42750 Hartree
31	BG	2	-0.41733 Hartree
32	BU	2	-0.41327 Hartree
33	AG	2	-0.41181 Hartree
34	BU	2	-0.40858 Hartree
35	AG	2	-0.40588 Hartree
36	AU	2	-0.37913 Hartree
37	BG	2	-0.37522 Hartree
38	BU	2	-0.35784 Hartree
39	AG	2	-0.35330 Hartree
40	BU	2	-0.32930 Hartree
41	AU	2	-0.31813 Hartree
42	BG	2	-0.30316 Hartree
43	AU	2	-0.30306 Hartree
44	AG	2	-0.29407 Hartree
45	BU	2	-0.28670 Hartree
46	BG	0	-0.09964 Hartree
47	AU	0	-0.02370 Hartree
48	AG	0	-0.01347 Hartree
49	BU	0	0.04174 Hartree
50	AG	0	0.08460 Hartree
51	BU	0	0.09566 Hartree
52	AG	0	0.10120 Hartree
53	BG	0	0.11753 Hartree
54	BU	0	0.13666 Hartree
55	BU	0	0.14727 Hartree
56	AG	0	0.14854 Hartree
57	AU	0	0.14865 Hartree
58	BG	0	0.15001 Hartree
59	AG	0	0.15659 Hartree
60	BU	0	0.16565 Hartree
61	AG	0	0.16706 Hartree
62	AU	0	0.18257 Hartree
63	BG	0	0.18359 Hartree
64	BU	0	0.20545 Hartree
65	AG	0	0.21653 Hartree
66	BU	0	0.21999 Hartree
67	AG	0	0.25003 Hartree
68	BU	0	0.30418 Hartree
69	AG	0	0.36160 Hartree
70	BU	0	0.47917 Hartree
71	AU	0	0.48303 Hartree
72	AG	0	0.49600 Hartree
73	BU	0	0.50875 Hartree
74	AG	0	0.51807 Hartree
75	BU	0	0.52705 Hartree
76	AG	0	0.53344 Hartree
77	BG	0	0.53462 Hartree
78	AU	0	0.53587 Hartree
79	BG	0	0.54485 Hartree
80	BU	0	0.55688 Hartree
81	AG	0	0.56371 Hartree
82	BU	0	0.57505 Hartree
83	AG	0	0.59906 Hartree
84	AU	0	0.59926 Hartree
85	BU	0	0.60772 Hartree
86	AG	0	0.61096 Hartree
87	BG	0	0.65575 Hartree
88	BU	0	0.66862 Hartree
89	AU	0	0.69278 Hartree
90	AG	0	0.72530 Hartree
91	BU	0	0.74531 Hartree
92	BG	0	0.78602 Hartree
93	AG	0	0.80062 Hartree
94	AG	0	0.83534 Hartree
95	BU	0	0.84540 Hartree
96	AU	0	0.84795 Hartree
97	BG	0	0.85500 Hartree
98	BU	0	0.86668 Hartree
99	AG	0	0.88030 Hartree
100	BU	0	0.88658 Hartree
101	BU	0	0.89116 Hartree
102	AG	0	0.89703 Hartree
103	AU	0	0.89837 Hartree
104	BG	0	0.90405 Hartree
105	AG	0	0.92622 Hartree
106	BU	0	0.94484 Hartree
107	AU	0	0.95233 Hartree
108	BG	0	0.95245 Hartree
109	AG	0	0.95450 Hartree
110	BU	0	0.97583 Hartree
111	AG	0	0.99159 Hartree
112	BU	0	1.03669 Hartree
113	AG	0	1.04394 Hartree
114	AU	0	1.07105 Hartree
115	BU	0	1.09051 Hartree
116	BG	0	1.11221 Hartree
117	AG	0	1.12137 Hartree
118	BU	0	1.17407 Hartree
119	AG	0	1.20353 Hartree
120	AU	0	1.27647 Hartree
121	BU	0	1.30181 Hartree
122	BU	0	1.35343 Hartree
123	AG	0	1.36075 Hartree
124	BG	0	1.36146 Hartree
125	AU	0	1.36842 Hartree
126	AG	0	1.39436 Hartree
127	BU	0	1.44931 Hartree
128	AG	0	1.45348 Hartree
129	BG	0	1.46831 Hartree
130	AU	0	1.48590 Hartree
131	BG	0	1.51817 Hartree
132	BU	0	1.52186 Hartree
133	BG	0	1.52978 Hartree
134	AG	0	1.53988 Hartree
135	BU	0	1.60394 Hartree
136	AG	0	1.62340 Hartree
137	BU	0	1.66908 Hartree
138	AG	0	1.70311 Hartree
139	BU	0	1.70859 Hartree
140	AG	0	1.72359 Hartree
141	AU	0	1.74492 Hartree
142	BU	0	1.77027 Hartree
143	BG	0	1.80581 Hartree
144	AU	0	1.84412 Hartree
145	BU	0	1.85242 Hartree
146	AG	0	1.86640 Hartree
147	AU	0	1.89203 Hartree
148	AG	0	1.91386 Hartree
149	BU	0	1.91499 Hartree
150	BG	0	1.91553 Hartree
151	AU	0	1.91657 Hartree
152	BU	0	1.93808 Hartree
153	AG	0	1.94638 Hartree
154	BU	0	1.95969 Hartree
155	AG	0	1.98922 Hartree
156	AG	0	1.99154 Hartree
157	BU	0	2.04371 Hartree
158	BG	0	2.09873 Hartree
159	AG	0	2.10613 Hartree
160	BU	0	2.11327 Hartree
161	AU	0	2.12138 Hartree
162	BG	0	2.12145 Hartree
163	AG	0	2.15551 Hartree
164	AU	0	2.19925 Hartree
165	BU	0	2.21793 Hartree
166	BG	0	2.30000 Hartree
167	AU	0	2.30601 Hartree
168	BG	0	2.30982 Hartree
169	AG	0	2.31572 Hartree
170	BU	0	2.32998 Hartree
171	AU	0	2.34606 Hartree
172	AG	0	2.40194 Hartree
173	BU	0	2.43596 Hartree
174	BG	0	2.50307 Hartree
175	AU	0	2.52682 Hartree
176	BU	0	2.53234 Hartree
177	AG	0	2.58533 Hartree
178	BU	0	2.58633 Hartree
179	AG	0	2.68410 Hartree
180	AG	0	2.70617 Hartree
181	BG	0	2.76628 Hartree
182	BU	0	2.81933 Hartree
183	AG	0	2.84243 Hartree
184	BU	0	2.86242 Hartree
185	BU	0	2.89900 Hartree
186	AG	0	2.93902 Hartree
187	AG	0	3.07033 Hartree
188	BU	0	3.41273 Hartree
189	AG	0	3.87446 Hartree
190	BU	0	3.89613 Hartree
191	AG	0	3.93362 Hartree
192	BU	0	3.95024 Hartree
193	BU	0	4.02534 Hartree
194	AG	0	4.09600 Hartree
195	BU	0	4.16987 Hartree
196	AG	0	4.18572 Hartree
197	BU	0	4.39499 Hartree
198	AG	0	4.39643 Hartree
199	AG	0	4.51853 Hartree
200	BU	0	4.77603 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.10055
2	C	-0.69772
3	H	0.24329
4	H	0.23948
5	H	0.23948
6	O	-0.55915
7	C	0.75129
8	C	-0.03496
9	C	-0.03496
10	C	0.75129
11	O	-0.55915
12	C	-0.10055
13	C	-0.69772
14	H	0.24329
15	H	0.23948
16	H	0.23948
17	H	0.22410
18	H	0.22410
19	O	-0.52937
20	O	-0.52937
21	H	0.22410
22	H	0.22410

Natural Atomic Orbitals

Display Range		- / 200
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999235325	-10.145065149 Hartree
2	C1 Val(2S)	1.055289533	-0.278905694 Hartree
3	C1 Ryd(3S)	0.001947001	1.218897754 Hartree
4	C1 Ryd(4S)	0.000036574	4.218433149 Hartree
5	C1 Val(2p)	1.103326472	-0.096866494 Hartree
6	C1 Ryd(3p)	0.002617427	0.653935998 Hartree
7	C1 Val(2p)	0.688820378	-0.077479660 Hartree
8	C1 Ryd(3p)	0.001670967	0.619350673 Hartree
9	C1 Val(2p)	1.240551267	-0.100213545 Hartree
10	C1 Ryd(3p)	0.001173164	0.695186036 Hartree
11	C1 Ryd(3d)	0.000912676	2.030000942 Hartree
12	C1 Ryd(3d)	0.001066223	2.042785223 Hartree
13	C1 Ryd(3d)	0.001303171	1.940418248 Hartree
14	C1 Ryd(3d)	0.001606990	2.227452338 Hartree
15	C1 Ryd(3d)	0.000993727	2.120499318 Hartree
16	C2 Cor(1S)	1.999450637	-10.067828744 Hartree
17	C2 Val(2S)	1.119372477	-0.280421744 Hartree
18	C2 Ryd(3S)	0.000345191	1.225917260 Hartree
19	C2 Ryd(4S)	0.000010744	4.213428440 Hartree
20	C2 Val(2p)	1.092496205	-0.092964052 Hartree
21	C2 Ryd(3p)	0.000883387	0.536025523 Hartree
22	C2 Val(2p)	1.222704730	-0.094168073 Hartree
23	C2 Ryd(3p)	0.001562635	0.635464046 Hartree
24	C2 Val(2p)	1.256658033	-0.095289133 Hartree
25	C2 Ryd(3p)	0.001018418	0.607652191 Hartree
26	C2 Ryd(3d)	0.000315187	1.918520101 Hartree
27	C2 Ryd(3d)	0.000907272	2.052027550 Hartree
28	C2 Ryd(3d)	0.000356647	1.918167957 Hartree
29	C2 Ryd(3d)	0.000864664	2.170102956 Hartree
30	C2 Ryd(3d)	0.000769205	2.094409211 Hartree
31	H3 Val(1S)	0.756055740	0.073769340 Hartree
32	H3 Ryd(2S)	0.000658044	0.629545824 Hartree
33	H4 Val(1S)	0.759234375	0.084257163 Hartree
34	H4 Ryd(2S)	0.001286939	0.636641514 Hartree
35	H5 Val(1S)	0.759234375	0.084257163 Hartree
36	H5 Ryd(2S)	0.001286939	0.636641514 Hartree
37	O6 Cor(1S)	1.999807047	-19.022201791 Hartree
38	O6 Val(2S)	1.687149529	-0.909193484 Hartree
39	O6 Ryd(3S)	0.001473309	1.627795077 Hartree
40	O6 Ryd(4S)	0.000053299	3.713844571 Hartree
41	O6 Val(2p)	1.612671675	-0.316234124 Hartree
42	O6 Ryd(3p)	0.001295415	1.189393198 Hartree
43	O6 Val(2p)	1.440282391	-0.304466055 Hartree
44	O6 Ryd(3p)	0.000840565	1.330797385 Hartree
45	O6 Val(2p)	1.809690049	-0.311936945 Hartree
46	O6 Ryd(3p)	0.001593218	1.058991105 Hartree
47	O6 Ryd(3d)	0.001168145	2.281546882 Hartree
48	O6 Ryd(3d)	0.001079520	1.873995987 Hartree
49	O6 Ryd(3d)	0.000250045	1.938360981 Hartree
50	O6 Ryd(3d)	0.001086754	2.427019084 Hartree
51	O6 Ryd(3d)	0.000713463	2.157492044 Hartree
52	C7 Cor(1S)	1.999394728	-10.286385511 Hartree
53	C7 Val(2S)	0.860079971	-0.264391527 Hartree
54	C7 Ryd(3S)	0.003136633	1.543684739 Hartree
55	C7 Ryd(4S)	0.000136548	3.127894103 Hartree
56	C7 Val(2p)	0.686673838	-0.048974682 Hartree
57	C7 Ryd(3p)	0.014679717	0.747756779 Hartree
58	C7 Val(2p)	0.866584012	-0.072895865 Hartree
59	C7 Ryd(3p)	0.006613179	0.858165044 Hartree
60	C7 Val(2p)	0.801694791	-0.166168529 Hartree
61	C7 Ryd(3p)	0.001060818	0.587770045 Hartree
62	C7 Ryd(3d)	0.002427816	2.425511280 Hartree
63	C7 Ryd(3d)	0.002086782	2.067299351 Hartree
64	C7 Ryd(3d)	0.000650204	1.896487158 Hartree
65	C7 Ryd(3d)	0.003062754	2.493189494 Hartree
66	C7 Ryd(3d)	0.000424417	2.325587811 Hartree
67	C8 Cor(1S)	1.998102691	-10.111096714 Hartree
68	C8 Val(2S)	0.924882245	-0.158002863 Hartree
69	C8 Ryd(3S)	0.002982862	1.368355615 Hartree
70	C8 Ryd(4S)	0.000170027	3.408532932 Hartree
71	C8 Val(2p)	0.998207722	-0.114590881 Hartree
72	C8 Ryd(3p)	0.002286455	0.711002309 Hartree
73	C8 Val(2p)	1.136643442	-0.041455720 Hartree
74	C8 Ryd(3p)	0.002598772	1.604485736 Hartree
75	C8 Val(2p)	0.966240810	-0.119612822 Hartree
76	C8 Ryd(3p)	0.000258275	0.638912086 Hartree
77	C8 Ryd(3d)	0.000951374	2.218143787 Hartree
78	C8 Ryd(3d)	0.000018963	1.694777176 Hartree
79	C8 Ryd(3d)	0.000731376	2.055978949 Hartree
80	C8 Ryd(3d)	0.000703273	2.698388207 Hartree
81	C8 Ryd(3d)	0.000178123	2.020377855 Hartree
82	C9 Cor(1S)	1.998102691	-10.111096714 Hartree
83	C9 Val(2S)	0.924882245	-0.158002863 Hartree
84	C9 Ryd(3S)	0.002982862	1.368355615 Hartree
85	C9 Ryd(4S)	0.000170027	3.408532931 Hartree
86	C9 Val(2p)	0.998207722	-0.114590881 Hartree
87	C9 Ryd(3p)	0.002286455	0.711002309 Hartree
88	C9 Val(2p)	1.136643442	-0.041455720 Hartree
89	C9 Ryd(3p)	0.002598772	1.604485736 Hartree
90	C9 Val(2p)	0.966240810	-0.119612822 Hartree
91	C9 Ryd(3p)	0.000258275	0.638912086 Hartree
92	C9 Ryd(3d)	0.000951374	2.218143787 Hartree
93	C9 Ryd(3d)	0.000018963	1.694777176 Hartree
94	C9 Ryd(3d)	0.000731376	2.055978949 Hartree
95	C9 Ryd(3d)	0.000703273	2.698388207 Hartree
96	C9 Ryd(3d)	0.000178123	2.020377855 Hartree
97	C10 Cor(1S)	1.999394728	-10.286385511 Hartree
98	C10 Val(2S)	0.860079971	-0.264391527 Hartree
99	C10 Ryd(3S)	0.003136633	1.543684739 Hartree
100	C10 Ryd(4S)	0.000136548	3.127894103 Hartree
101	C10 Val(2p)	0.686673838	-0.048974682 Hartree
102	C10 Ryd(3p)	0.014679717	0.747756779 Hartree
103	C10 Val(2p)	0.866584012	-0.072895865 Hartree
104	C10 Ryd(3p)	0.006613179	0.858165044 Hartree
105	C10 Val(2p)	0.801694791	-0.166168529 Hartree
106	C10 Ryd(3p)	0.001060818	0.587770045 Hartree
107	C10 Ryd(3d)	0.002427816	2.425511280 Hartree
108	C10 Ryd(3d)	0.002086782	2.067299351 Hartree
109	C10 Ryd(3d)	0.000650204	1.896487158 Hartree
110	C10 Ryd(3d)	0.003062754	2.493189494 Hartree
111	C10 Ryd(3d)	0.000424417	2.325587811 Hartree
112	O11 Cor(1S)	1.999807047	-19.022201791 Hartree
113	O11 Val(2S)	1.687149529	-0.909193484 Hartree
114	O11 Ryd(3S)	0.001473309	1.627795077 Hartree
115	O11 Ryd(4S)	0.000053299	3.713844571 Hartree
116	O11 Val(2p)	1.612671675	-0.316234124 Hartree
117	O11 Ryd(3p)	0.001295415	1.189393198 Hartree
118	O11 Val(2p)	1.440282391	-0.304466055 Hartree
119	O11 Ryd(3p)	0.000840565	1.330797385 Hartree
120	O11 Val(2p)	1.809690049	-0.311936945 Hartree
121	O11 Ryd(3p)	0.001593218	1.058991105 Hartree
122	O11 Ryd(3d)	0.001168145	2.281546882 Hartree
123	O11 Ryd(3d)	0.001079520	1.873995987 Hartree
124	O11 Ryd(3d)	0.000250045	1.938360981 Hartree
125	O11 Ryd(3d)	0.001086754	2.427019084 Hartree
126	O11 Ryd(3d)	0.000713463	2.157492044 Hartree
127	C12 Cor(1S)	1.999235325	-10.145065149 Hartree
128	C12 Val(2S)	1.055289533	-0.278905694 Hartree
129	C12 Ryd(3S)	0.001947001	1.218897754 Hartree
130	C12 Ryd(4S)	0.000036574	4.218433149 Hartree
131	C12 Val(2p)	1.103326472	-0.096866494 Hartree
132	C12 Ryd(3p)	0.002617427	0.653935998 Hartree
133	C12 Val(2p)	0.688820378	-0.077479660 Hartree
134	C12 Ryd(3p)	0.001670967	0.619350673 Hartree
135	C12 Val(2p)	1.240551267	-0.100213545 Hartree
136	C12 Ryd(3p)	0.001173164	0.695186036 Hartree
137	C12 Ryd(3d)	0.000912676	2.030000942 Hartree
138	C12 Ryd(3d)	0.001066223	2.042785223 Hartree
139	C12 Ryd(3d)	0.001303171	1.940418248 Hartree
140	C12 Ryd(3d)	0.001606990	2.227452338 Hartree
141	C12 Ryd(3d)	0.000993727	2.120499318 Hartree
142	C13 Cor(1S)	1.999450637	-10.067828744 Hartree
143	C13 Val(2S)	1.119372477	-0.280421744 Hartree
144	C13 Ryd(3S)	0.000345191	1.225917260 Hartree
145	C13 Ryd(4S)	0.000010744	4.213428440 Hartree
146	C13 Val(2p)	1.092496205	-0.092964052 Hartree
147	C13 Ryd(3p)	0.000883387	0.536025523 Hartree
148	C13 Val(2p)	1.222704730	-0.094168073 Hartree
149	C13 Ryd(3p)	0.001562635	0.635464046 Hartree
150	C13 Val(2p)	1.256658033	-0.095289133 Hartree
151	C13 Ryd(3p)	0.001018418	0.607652191 Hartree
152	C13 Ryd(3d)	0.000315187	1.918520101 Hartree
153	C13 Ryd(3d)	0.000907272	2.052027550 Hartree
154	C13 Ryd(3d)	0.000356647	1.918167957 Hartree
155	C13 Ryd(3d)	0.000864664	2.170102956 Hartree
156	C13 Ryd(3d)	0.000769205	2.094409211 Hartree
157	H14 Val(1S)	0.756055740	0.073769340 Hartree
158	H14 Ryd(2S)	0.000658044	0.629545824 Hartree
159	H15 Val(1S)	0.759234375	0.084257163 Hartree
160	H15 Ryd(2S)	0.001286939	0.636641514 Hartree
161	H16 Val(1S)	0.759234375	0.084257163 Hartree
162	H16 Ryd(2S)	0.001286939	0.636641514 Hartree
163	H17 Val(1S)	0.774006365	0.075925150 Hartree
164	H17 Ryd(2S)	0.001889310	0.617370155 Hartree
165	H18 Val(1S)	0.774006365	0.075925150 Hartree
166	H18 Ryd(2S)	0.001889310	0.617370155 Hartree
167	O19 Cor(1S)	1.999818491	-18.929549126 Hartree
168	O19 Val(2S)	1.743325202	-0.932396225 Hartree
169	O19 Ryd(3S)	0.000617791	1.735719884 Hartree
170	O19 Ryd(4S)	0.000041853	3.495712031 Hartree
171	O19 Val(2p)	1.617106440	-0.305918034 Hartree
172	O19 Ryd(3p)	0.000510497	1.168097435 Hartree
173	O19 Val(2p)	1.756090016	-0.285585934 Hartree
174	O19 Ryd(3p)	0.000835901	1.129894486 Hartree
175	O19 Val(2p)	1.397229533	-0.262788024 Hartree
176	O19 Ryd(3p)	0.000504384	0.993710695 Hartree
177	O19 Ryd(3d)	0.004057727	2.215988608 Hartree
178	O19 Ryd(3d)	0.002965039	1.828761630 Hartree
179	O19 Ryd(3d)	0.001055545	1.799753081 Hartree
180	O19 Ryd(3d)	0.004022705	2.074201130 Hartree
181	O19 Ryd(3d)	0.001187743	1.988682700 Hartree
182	O20 Cor(1S)	1.999818491	-18.929549126 Hartree
183	O20 Val(2S)	1.743325202	-0.932396225 Hartree
184	O20 Ryd(3S)	0.000617791	1.735719884 Hartree
185	O20 Ryd(4S)	0.000041853	3.495712031 Hartree
186	O20 Val(2p)	1.617106440	-0.305918034 Hartree
187	O20 Ryd(3p)	0.000510497	1.168097435 Hartree
188	O20 Val(2p)	1.756090016	-0.285585934 Hartree
189	O20 Ryd(3p)	0.000835901	1.129894486 Hartree
190	O20 Val(2p)	1.397229533	-0.262788024 Hartree
191	O20 Ryd(3p)	0.000504384	0.993710695 Hartree
192	O20 Ryd(3d)	0.004057727	2.215988608 Hartree
193	O20 Ryd(3d)	0.002965039	1.828761630 Hartree
194	O20 Ryd(3d)	0.001055545	1.799753081 Hartree
195	O20 Ryd(3d)	0.004022705	2.074201130 Hartree
196	O20 Ryd(3d)	0.001187743	1.988682700 Hartree
197	H21 Val(1S)	0.774006365	0.075925150 Hartree
198	H21 Ryd(2S)	0.001889310	0.617370155 Hartree
199	H22 Val(1S)	0.774006365	0.075925150 Hartree
200	H22 Ryd(2S)	0.001889310	0.617370155 Hartree

Natural Hybrid Orbitals

Display Range		- / 200
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(29.21%)p2.42(70.74%)d0.00(0.04%)	1.006100825	-0.127658918 Hartree
2	BD(1)C2(C1) 2s(26.15%)p2.82(73.81%)d0.00(0.05%)	0.990309751	-0.122570713 Hartree
3	BD(1)C1(O6) 1s(18.48%)p4.40(81.27%)d0.01(0.25%)	0.625363284	-0.100785018 Hartree
4	BD(1)O6(C1) 6s(28.58%)p2.50(71.36%)d0.00(0.06%)	1.392944887	-0.467623542 Hartree
5	BD(1)C1(H21) 1s(26.23%)p2.81(73.70%)d0.00(0.08%)	1.230927214	-0.149823551 Hartree
6	BD(1)H21(C1) 21s(100.00%)	0.773993729	0.078285600 Hartree
7	BD(1)C1(H22) 1s(26.23%)p2.81(73.70%)d0.00(0.08%)	1.230927214	-0.149823551 Hartree
8	BD(1)H22(C1) 22s(100.00%)	0.773993729	0.078285600 Hartree
9	BD(1)C2(H3) 2s(24.79%)p3.03(75.14%)d0.00(0.06%)	1.227487822	-0.142068663 Hartree
10	BD(1)H3(C2) 3s(100.00%)	0.756055729	0.073700693 Hartree
11	BD(1)C2(H4) 2s(24.53%)p3.07(75.41%)d0.00(0.06%)	1.238583713	-0.140384930 Hartree
12	BD(1)H4(C2) 4s(100.00%)	0.759232830	0.085096488 Hartree
13	BD(1)C2(H5) 2s(24.53%)p3.07(75.41%)d0.00(0.06%)	1.238583713	-0.140384930 Hartree
14	BD(1)H5(C2) 5s(100.00%)	0.759232830	0.085096488 Hartree
15	BD(1)O6(C7) 6s(24.14%)p3.14(75.79%)d0.00(0.07%)	1.376647883	-0.452465563 Hartree
16	BD(1)C7(O6) 7s(28.92%)p2.45(70.88%)d0.01(0.21%)	0.740392092	-0.147312824 Hartree
17	BD(1)C7(C8) 7s(37.51%)p1.66(62.41%)d0.00(0.08%)	0.975370434	-0.163018464 Hartree
18	BD(1)C8(C7) 8s(44.88%)p1.23(55.08%)d0.00(0.04%)	1.063324377	-0.225966301 Hartree
19	BD(1)C7(O20) 7s(33.54%)p1.98(66.35%)d0.00(0.11%)	0.702974818	-0.046189451 Hartree
20	BD(1)O20(C7) 20s(35.37%)p1.82(64.29%)d0.01(0.34%)	1.312076470	-0.499910091 Hartree
21	BD(2)C7(O20) 7s(0.00%)p1.00(99.84%)d0.00(0.16%)	0.802209845	-0.163599318 Hartree
22	BD(2)O20(C7) 20s(0.00%)p1.00(99.71%)d0.00(0.29%)	1.401220398	-0.263952816 Hartree
23	BD(1)C8(C9) 8s(54.96%)p0.82(44.99%)d0.00(0.05%)	1.000577503	0.035608818 Hartree
24	BD(1)C9(C8) 9s(54.96%)p0.82(44.99%)d0.00(0.05%)	1.000577503	0.035608818 Hartree
25	BD(2)C8(C9) 8s(0.06%)p99.99(99.86%)d1.24(0.07%)	0.998558215	-0.110833682 Hartree
26	BD(2)C9(C8) 9s(0.06%)p99.99(99.86%)d1.24(0.07%)	0.998558215	-0.110833682 Hartree
27	BD(3)C8(C9) 8s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.966776340	-0.116405823 Hartree
28	BD(3)C9(C8) 9s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.966776340	-0.116405823 Hartree
29	BD(1)C9(C10) 9s(44.88%)p1.23(55.08%)d0.00(0.04%)	1.063324377	-0.225966301 Hartree
30	BD(1)C10(C9) 10s(37.51%)p1.66(62.41%)d0.00(0.08%)	0.975370434	-0.163018464 Hartree
31	BD(1)C10(O11) 10s(28.92%)p2.45(70.88%)d0.01(0.21%)	0.740392092	-0.147312824 Hartree
32	BD(1)O11(C10) 11s(24.14%)p3.14(75.79%)d0.00(0.07%)	1.376647883	-0.452465563 Hartree
33	BD(1)C10(O19) 10s(33.54%)p1.98(66.35%)d0.00(0.11%)	0.702974818	-0.046189451 Hartree
34	BD(1)O19(C10) 19s(35.37%)p1.82(64.29%)d0.01(0.34%)	1.312076470	-0.499910091 Hartree
35	BD(2)C10(O19) 10s(0.00%)p1.00(99.84%)d0.00(0.16%)	0.802209845	-0.163599318 Hartree
36	BD(2)O19(C10) 19s(0.00%)p1.00(99.71%)d0.00(0.29%)	1.401220398	-0.263952816 Hartree
37	BD(1)O11(C12) 11s(28.58%)p2.50(71.36%)d0.00(0.06%)	1.392944887	-0.467623542 Hartree
38	BD(1)C12(O11) 12s(18.48%)p4.40(81.27%)d0.01(0.25%)	0.625363284	-0.100785018 Hartree
39	BD(1)C12(C13) 12s(29.21%)p2.42(70.74%)d0.00(0.04%)	1.006100825	-0.127658918 Hartree
40	BD(1)C13(C12) 13s(26.15%)p2.82(73.81%)d0.00(0.05%)	0.990309751	-0.122570713 Hartree
41	BD(1)C12(H17) 12s(26.23%)p2.81(73.70%)d0.00(0.08%)	1.230927214	-0.149823551 Hartree
42	BD(1)H17(C12) 17s(100.00%)	0.773993729	0.078285600 Hartree
43	BD(1)C12(H18) 12s(26.23%)p2.81(73.70%)d0.00(0.08%)	1.230927214	-0.149823551 Hartree
44	BD(1)H18(C12) 18s(100.00%)	0.773993729	0.078285600 Hartree
45	BD(1)C13(H14) 13s(24.79%)p3.03(75.14%)d0.00(0.06%)	1.227487822	-0.142068663 Hartree
46	BD(1)H14(C13) 14s(100.00%)	0.756055729	0.073700693 Hartree
47	BD(1)C13(H15) 13s(24.53%)p3.07(75.41%)d0.00(0.06%)	1.238583713	-0.140384930 Hartree
48	BD(1)H15(C13) 15s(100.00%)	0.759232830	0.085096488 Hartree
49	BD(1)C13(H16) 13s(24.53%)p3.07(75.41%)d0.00(0.06%)	1.238583713	-0.140384930 Hartree
50	BD(1)H16(C13) 16s(100.00%)	0.759232830	0.085096488 Hartree
51	CR(1)C1 s(100.00%)	1.999232381	-10.144969651 Hartree
52	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999449761	-10.067586324 Hartree
53	CR(1)O6 s(100.00%)	1.999806872	-19.022691994 Hartree
54	CR(1)C7 s(100.00%)	1.999395381	-10.286602575 Hartree
55	CR(1)C8 s(100.00%)p0.00(0.00%)	1.998110843	-10.111875847 Hartree
56	CR(1)C9 s(100.00%)p0.00(0.00%)	1.998110843	-10.111875847 Hartree
57	CR(1)C10 s(100.00%)	1.999395381	-10.286602575 Hartree
58	CR(1)O11 s(100.00%)	1.999806872	-19.022691994 Hartree
59	CR(1)C12 s(100.00%)	1.999232381	-10.144969651 Hartree
60	CR(1)C13 s(100.00%)p0.00(0.00%)	1.999449761	-10.067586324 Hartree
61	CR(1)O19 s(100.00%)p0.00(0.00%)	1.999817142	-18.930769092 Hartree
62	CR(1)O20 s(100.00%)p0.00(0.00%)	1.999817142	-18.930769092 Hartree
63	LP(1)O6 s(47.26%)p1.12(52.70%)d0.00(0.04%)	1.973327659	-0.606833277 Hartree
64	LP(2)O6 s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.810830906	-0.312515404 Hartree
65	LP(1)O11 s(47.26%)p1.12(52.70%)d0.00(0.04%)	1.973327659	-0.606833277 Hartree
66	LP(2)O11 s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.810830906	-0.312515404 Hartree
67	LP(1)O19 s(64.62%)p0.55(35.35%)d0.00(0.03%)	1.979702412	-0.744416721 Hartree
68	LP(2)O19 s(0.00%)p1.00(99.79%)d0.00(0.21%)	1.834307324	-0.277889350 Hartree
69	LP(1)O20 s(64.62%)p0.55(35.35%)d0.00(0.03%)	1.979702412	-0.744416721 Hartree
70	LP(2)O20 s(0.00%)p1.00(99.79%)d0.00(0.21%)	1.834307324	-0.277889350 Hartree
71	RY*(1)C1 s(13.47%)p5.91(79.58%)d0.52(6.96%)	0.002795800	0.871191509 Hartree
72	RY*(2)C1 s(19.69%)p3.63(71.46%)d0.45(8.85%)	0.001574323	0.833059254 Hartree
73	RY*(3)C1 s(0.00%)p1.00(70.26%)d0.42(29.74%)	0.001324582	1.229847112 Hartree
74	RY*(4)C1 s(0.00%)p1.00(3.52%)d27.37(96.48%)	0.000956912	1.840041946 Hartree
75	RY*(5)C1 s(11.03%)p2.56(28.18%)d5.51(60.80%)	0.000941037	1.556299947 Hartree
76	RY*(6)C1 s(2.19%)p6.37(13.93%)d38.35(83.88%)	0.000295623	2.014337824 Hartree
77	RY*(7)C1 s(54.77%)p0.09(4.81%)d0.74(40.43%)	0.000080205	1.715717724 Hartree
78	RY*(8)C1 s(0.00%)p1.00(26.31%)d2.80(73.69%)	0.000023962	1.603431387 Hartree
79	RY*(9)C1 s(95.18%)p0.02(1.99%)d0.03(2.83%)	0.000006475	4.000842051 Hartree
80	RY*(10)C1 s(3.54%)p0.16(0.56%)d27.08(95.90%)	0.000001060	2.076721069 Hartree
81	RY*(1)C2 s(0.15%)p99.99(93.68%)d41.63(6.18%)	0.001594219	0.748451788 Hartree
82	RY*(2)C2 s(0.00%)p1.00(74.91%)d0.33(25.09%)	0.001169045	0.994965213 Hartree
83	RY*(3)C2 s(16.16%)p5.08(82.11%)d0.11(1.73%)	0.000316945	0.684089736 Hartree
84	RY*(4)C2 s(82.90%)p0.17(13.72%)d0.04(3.38%)	0.000126312	1.316235884 Hartree
85	RY*(5)C2 s(1.28%)p5.23(6.70%)d71.77(92.01%)	0.000054982	2.002759888 Hartree
86	RY*(6)C2 s(0.00%)p1.00(22.69%)d3.41(77.31%)	0.000027019	1.737733478 Hartree
87	RY*(7)C2 s(96.55%)p0.03(2.43%)d0.01(1.03%)	0.000001200	3.978292344 Hartree
88	RY*(8)C2 s(0.00%)p1.00(2.47%)d39.40(97.53%)	0.000000165	1.841125759 Hartree
89	RY*(9)C2 s(2.83%)p0.48(1.36%)d33.81(95.81%)	0.000008778	2.010890871 Hartree
90	RY*(10)C2 s(0.12%)p1.31(0.16%)d99.99(99.72%)	0.000002008	2.039494087 Hartree
91	RY*(1)H3 s(100.00%)	0.000658054	0.629614471 Hartree
92	RY*(1)H4 s(100.00%)	0.001288485	0.635802189 Hartree
93	RY*(1)H5 s(100.00%)	0.001288485	0.635802189 Hartree
94	RY*(1)O6 s(53.76%)p0.76(40.97%)d0.10(5.27%)	0.002210553	1.177065046 Hartree
95	RY*(2)O6 s(0.00%)p1.00(93.83%)d0.07(6.17%)	0.001689580	1.075524354 Hartree
96	RY*(3)O6 s(13.25%)p5.86(77.61%)d0.69(9.14%)	0.001018312	1.620953755 Hartree
97	RY*(4)O6 s(35.80%)p1.65(58.96%)d0.15(5.24%)	0.000467994	1.594859912 Hartree
98	RY*(5)O6 s(0.00%)p1.00(1.83%)d53.52(98.17%)	0.000084285	1.929629915 Hartree
99	RY*(6)O6 s(0.05%)p61.51(2.91%)d99.99(97.04%)	0.000079745	2.385270674 Hartree
100	RY*(7)O6 s(0.92%)p16.67(15.41%)d90.49(83.66%)	0.000019804	2.143457574 Hartree
101	RY*(8)O6 s(96.16%)p0.04(3.61%)d0.00(0.22%)	0.000012538	3.745241124 Hartree
102	RY*(9)O6 s(0.00%)p1.00(4.39%)d21.76(95.61%)	0.000008063	1.866772263 Hartree
103	RY*(10)O6 s(0.08%)p8.24(0.67%)d99.99(99.24%)	0.000005346	2.058559077 Hartree
104	RY*(1)C7 s(7.04%)p13.11(92.28%)d0.10(0.68%)	0.015485546	0.754711585 Hartree
105	RY*(2)C7 s(1.94%)p19.46(37.77%)d31.06(60.29%)	0.004976422	1.770645436 Hartree
106	RY*(3)C7 s(0.93%)p55.56(51.51%)d51.30(47.56%)	0.002448498	1.650570622 Hartree
107	RY*(4)C7 s(0.00%)p1.00(3.95%)d24.29(96.05%)	0.002357833	1.990295210 Hartree
108	RY*(5)C7 s(79.58%)p0.14(11.13%)d0.12(9.28%)	0.001384086	1.869834540 Hartree
109	RY*(6)C7 s(0.00%)p1.00(33.96%)d1.94(66.04%)	0.000788057	1.471253840 Hartree
110	RY*(7)C7 s(11.89%)p0.63(7.46%)d6.78(80.65%)	0.000685928	2.332730860 Hartree
111	RY*(8)C7 s(0.00%)p1.00(62.25%)d0.61(37.75%)	0.000136860	1.087438293 Hartree
112	RY*(9)C7 s(93.20%)p0.00(0.19%)d0.07(6.60%)	0.000087595	2.825328391 Hartree
113	RY*(10)C7 s(5.46%)p0.00(0.02%)d17.33(94.53%)	0.000012814	2.288443546 Hartree
114	RY*(1)C8 s(61.74%)p0.61(37.97%)d0.00(0.29%)	0.003422242	1.605079315 Hartree
115	RY*(2)C8 s(16.22%)p4.93(79.99%)d0.23(3.79%)	0.002163961	0.840104621 Hartree
116	RY*(3)C8 s(16.51%)p4.58(75.67%)d0.47(7.82%)	0.001321673	1.288602594 Hartree
117	RY*(4)C8 s(0.00%)p1.00(31.78%)d2.15(68.22%)	0.000395538	1.604126620 Hartree
118	RY*(5)C8 s(24.45%)p0.18(4.39%)d2.91(71.16%)	0.000123120	2.357859139 Hartree
119	RY*(6)C8 s(68.06%)p0.02(1.66%)d0.45(30.29%)	0.000070878	3.358804546 Hartree
120	RY*(7)C8 s(0.00%)p1.00(67.39%)d0.48(32.61%)	0.000062428	1.095978020 Hartree
121	RY*(8)C8 s(11.62%)p0.00(0.02%)d7.61(88.36%)	0.000028978	2.747252154 Hartree
122	RY*(9)C8 s(0.00%)p1.00(0.88%)d99.99(99.12%)	0.000015117	1.686356571 Hartree
123	RY*(10)C8 s(1.50%)p0.25(0.37%)d65.45(98.13%)	0.000005197	1.819504905 Hartree
124	RY*(1)C9 s(61.74%)p0.61(37.97%)d0.00(0.29%)	0.003422242	1.605079316 Hartree
125	RY*(2)C9 s(16.22%)p4.93(79.99%)d0.23(3.79%)	0.002163961	0.840104621 Hartree
126	RY*(3)C9 s(16.51%)p4.58(75.67%)d0.47(7.82%)	0.001321673	1.288602594 Hartree
127	RY*(4)C9 s(0.00%)p1.00(31.78%)d2.15(68.22%)	0.000395538	1.604126620 Hartree
128	RY*(5)C9 s(24.45%)p0.18(4.39%)d2.91(71.16%)	0.000123120	2.357859133 Hartree
129	RY*(6)C9 s(68.06%)p0.02(1.66%)d0.45(30.29%)	0.000070878	3.358804552 Hartree
130	RY*(7)C9 s(0.00%)p1.00(67.39%)d0.48(32.61%)	0.000062428	1.095978020 Hartree
131	RY*(8)C9 s(11.62%)p0.00(0.02%)d7.61(88.36%)	0.000028978	2.747252154 Hartree
132	RY*(9)C9 s(0.00%)p1.00(0.88%)d99.99(99.12%)	0.000015117	1.686356571 Hartree
133	RY*(10)C9 s(1.50%)p0.25(0.37%)d65.45(98.13%)	0.000005197	1.819504905 Hartree
134	RY*(1)C10 s(7.04%)p13.11(92.28%)d0.10(0.68%)	0.015485546	0.754711585 Hartree
135	RY*(2)C10 s(1.94%)p19.46(37.77%)d31.06(60.29%)	0.004976422	1.770645436 Hartree
136	RY*(3)C10 s(0.93%)p55.56(51.51%)d51.30(47.56%)	0.002448498	1.650570622 Hartree
137	RY*(4)C10 s(0.00%)p1.00(3.95%)d24.29(96.05%)	0.002357833	1.990295210 Hartree
138	RY*(5)C10 s(79.58%)p0.14(11.13%)d0.12(9.28%)	0.001384086	1.869834540 Hartree
139	RY*(6)C10 s(0.00%)p1.00(33.96%)d1.94(66.04%)	0.000788057	1.471253840 Hartree
140	RY*(7)C10 s(11.89%)p0.63(7.46%)d6.78(80.65%)	0.000685928	2.332730860 Hartree
141	RY*(8)C10 s(0.00%)p1.00(62.25%)d0.61(37.75%)	0.000136860	1.087438293 Hartree
142	RY*(9)C10 s(93.20%)p0.00(0.19%)d0.07(6.60%)	0.000087595	2.825328391 Hartree
143	RY*(10)C10 s(5.46%)p0.00(0.02%)d17.33(94.53%)	0.000012814	2.288443546 Hartree
144	RY*(1)O11 s(53.76%)p0.76(40.97%)d0.10(5.27%)	0.002210553	1.177065046 Hartree
145	RY*(2)O11 s(0.00%)p1.00(93.83%)d0.07(6.17%)	0.001689580	1.075524354 Hartree
146	RY*(3)O11 s(13.25%)p5.86(77.61%)d0.69(9.14%)	0.001018312	1.620953755 Hartree
147	RY*(4)O11 s(35.80%)p1.65(58.96%)d0.15(5.24%)	0.000467994	1.594859912 Hartree
148	RY*(5)O11 s(0.00%)p1.00(1.83%)d53.52(98.17%)	0.000084285	1.929629915 Hartree
149	RY*(6)O11 s(0.05%)p61.51(2.91%)d99.99(97.04%)	0.000079745	2.385270674 Hartree
150	RY*(7)O11 s(0.92%)p16.67(15.41%)d90.49(83.66%)	0.000019804	2.143457574 Hartree
151	RY*(8)O11 s(96.16%)p0.04(3.61%)d0.00(0.22%)	0.000012538	3.745241124 Hartree
152	RY*(9)O11 s(0.00%)p1.00(4.39%)d21.76(95.61%)	0.000008063	1.866772263 Hartree
153	RY*(10)O11 s(0.08%)p8.24(0.67%)d99.99(99.24%)	0.000005346	2.058559077 Hartree
154	RY*(1)C12 s(13.47%)p5.91(79.58%)d0.52(6.96%)	0.002795800	0.871191509 Hartree
155	RY*(2)C12 s(19.69%)p3.63(71.46%)d0.45(8.85%)	0.001574323	0.833059254 Hartree
156	RY*(3)C12 s(0.00%)p1.00(70.26%)d0.42(29.74%)	0.001324582	1.229847112 Hartree
157	RY*(4)C12 s(0.00%)p1.00(3.52%)d27.37(96.48%)	0.000956912	1.840041946 Hartree
158	RY*(5)C12 s(11.03%)p2.56(28.18%)d5.51(60.80%)	0.000941037	1.556299947 Hartree
159	RY*(6)C12 s(2.19%)p6.37(13.93%)d38.35(83.88%)	0.000295623	2.014337824 Hartree
160	RY*(7)C12 s(54.77%)p0.09(4.81%)d0.74(40.43%)	0.000080205	1.715717724 Hartree
161	RY*(8)C12 s(0.00%)p1.00(26.31%)d2.80(73.69%)	0.000023962	1.603431387 Hartree
162	RY*(9)C12 s(95.18%)p0.02(1.99%)d0.03(2.83%)	0.000006475	4.000842051 Hartree
163	RY*(10)C12 s(3.54%)p0.16(0.56%)d27.08(95.90%)	0.000001060	2.076721069 Hartree
164	RY*(1)C13 s(0.15%)p99.99(93.68%)d41.63(6.18%)	0.001594219	0.748451788 Hartree
165	RY*(2)C13 s(0.00%)p1.00(74.91%)d0.33(25.09%)	0.001169045	0.994965213 Hartree
166	RY*(3)C13 s(16.16%)p5.08(82.11%)d0.11(1.73%)	0.000316945	0.684089736 Hartree
167	RY*(4)C13 s(82.90%)p0.17(13.72%)d0.04(3.38%)	0.000126312	1.316235884 Hartree
168	RY*(5)C13 s(1.28%)p5.23(6.70%)d71.77(92.01%)	0.000054982	2.002759888 Hartree
169	RY*(6)C13 s(0.00%)p1.00(22.69%)d3.41(77.31%)	0.000027019	1.737733478 Hartree
170	RY*(7)C13 s(96.55%)p0.03(2.43%)d0.01(1.03%)	0.000001200	3.978292344 Hartree
171	RY*(8)C13 s(0.00%)p1.00(2.47%)d39.40(97.53%)	0.000000165	1.841125759 Hartree
172	RY*(9)C13 s(2.83%)p0.48(1.36%)d33.81(95.81%)	0.000008778	2.010890871 Hartree
173	RY*(10)C13 s(0.12%)p1.31(0.16%)d99.99(99.72%)	0.000002008	2.039494087 Hartree
174	RY*(1)H14 s(100.00%)	0.000658054	0.629614471 Hartree
175	RY*(1)H15 s(100.00%)	0.001288485	0.635802189 Hartree
176	RY*(1)H16 s(100.00%)	0.001288485	0.635802189 Hartree
177	RY*(1)H17 s(100.00%)	0.001901945	0.615009705 Hartree
178	RY*(1)H18 s(100.00%)	0.001901945	0.615009705 Hartree
179	RY*(1)O19 s(2.38%)p40.45(96.08%)d0.65(1.54%)	0.001196892	1.212962051 Hartree
180	RY*(2)O19 s(0.00%)p1.00(99.20%)d0.01(0.80%)	0.000513159	0.992965629 Hartree
181	RY*(3)O19 s(78.17%)p0.02(1.65%)d0.26(20.18%)	0.000269502	2.058525870 Hartree
182	RY*(4)O19 s(4.00%)p10.87(43.46%)d13.14(52.54%)	0.000115418	1.492467203 Hartree
183	RY*(5)O19 s(10.28%)p2.68(27.60%)d6.04(62.12%)	0.000081666	1.643747137 Hartree
184	RY*(6)O19 s(74.76%)p0.01(1.07%)d0.32(24.17%)	0.000035892	2.759789232 Hartree
185	RY*(7)O19 s(0.00%)p1.00(0.49%)d99.99(99.51%)	0.000020883	1.788875550 Hartree
186	RY*(8)O19 s(22.49%)p1.27(28.54%)d2.18(48.97%)	0.000007918	2.710716557 Hartree
187	RY*(9)O19 s(0.00%)p1.00(0.59%)d99.99(99.41%)	0.000000060	1.841549018 Hartree
188	RY*(10)O19 s(7.95%)p0.27(2.16%)d11.31(89.89%)	0.000003729	1.929624159 Hartree
189	RY*(1)O20 s(2.38%)p40.45(96.08%)d0.65(1.54%)	0.001196892	1.212962051 Hartree
190	RY*(2)O20 s(0.00%)p1.00(99.20%)d0.01(0.80%)	0.000513159	0.992965629 Hartree
191	RY*(3)O20 s(78.17%)p0.02(1.65%)d0.26(20.18%)	0.000269502	2.058525870 Hartree
192	RY*(4)O20 s(4.00%)p10.87(43.46%)d13.14(52.54%)	0.000115418	1.492467203 Hartree
193	RY*(5)O20 s(10.28%)p2.68(27.60%)d6.04(62.12%)	0.000081666	1.643747137 Hartree
194	RY*(6)O20 s(74.76%)p0.01(1.07%)d0.32(24.17%)	0.000035892	2.759789232 Hartree
195	RY*(7)O20 s(0.00%)p1.00(0.49%)d99.99(99.51%)	0.000020883	1.788875550 Hartree
196	RY*(8)O20 s(22.49%)p1.27(28.54%)d2.18(48.97%)	0.000007918	2.710716556 Hartree
197	RY*(9)O20 s(0.00%)p1.00(0.59%)d99.99(99.41%)	0.000000060	1.841549018 Hartree
198	RY*(10)O20 s(7.95%)p0.27(2.16%)d11.31(89.89%)	0.000003729	1.929624159 Hartree
199	RY*(1)H21 s(100.00%)	0.001901945	0.615009705 Hartree
200	RY*(1)H22 s(100.00%)	0.001901945	0.615009705 Hartree

Natural Bond Orbitals

Display Range		- / 200
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	10098, 10099	1.989593783	-0.610545219 Hartree
2	BD(1)C1-O6	10100, 10101	1.988328733	-0.771116060 Hartree
3	BD(1)C1-H21	10102, 10103	1.987859417	-0.527182602 Hartree
4	BD(1)C1-H22	10104, 10105	1.987859418	-0.527182602 Hartree
5	BD(1)C2-H3	10106, 10107	1.980123950	-0.515523716 Hartree
6	BD(1)C2-H4	10108, 10109	1.990689827	-0.508935701 Hartree
7	BD(1)C2-H5	10110, 10111	1.990689828	-0.508935701 Hartree
8	BD(1)O6-C7	10112, 10113	1.989202587	-0.780774648 Hartree
9	BD(1)C7-C8	10114, 10115	1.981831696	-0.715494203 Hartree
10	BD(1)C7-O20	10116, 10117	1.995046183	-1.009248188 Hartree
11	BD(2)C7-O20	10118, 10119	1.977097388	-0.384291757 Hartree
12	BD(1)C8-C9	10120, 10121	1.984707493	-0.904584328 Hartree
13	BD(2)C8-C9	10122, 10123	1.961130221	-0.320829137 Hartree
14	BD(3)C8-C9	10124, 10125	1.887971944	-0.322532456 Hartree
15	BD(1)C9-C10	10126, 10127	1.981831695	-0.715494203 Hartree
16	BD(1)C10-O11	10128, 10129	1.989202587	-0.780774648 Hartree
17	BD(1)C10-O19	10130, 10131	1.995046183	-1.009248188 Hartree
18	BD(2)C10-O19	10132, 10133	1.977097388	-0.384291757 Hartree
19	BD(1)O11-C12	10134, 10135	1.988328733	-0.771116060 Hartree
20	BD(1)C12-C13	10136, 10137	1.989593783	-0.610545219 Hartree
21	BD(1)C12-H17	10138, 10139	1.987859417	-0.527182602 Hartree
22	BD(1)C12-H18	10140, 10141	1.987859418	-0.527182602 Hartree
23	BD(1)C13-H14	10142, 10143	1.980123950	-0.515523716 Hartree
24	BD(1)C13-H15	10144, 10145	1.990689827	-0.508935701 Hartree
25	BD(1)C13-H16	10146, 10147	1.990689828	-0.508935701 Hartree
26	CR(1)C1	10148	1.999232381	-10.144969651 Hartree
27	CR(1)C2	10149	1.999449761	-10.067586324 Hartree
28	CR(1)O6	10150	1.999806872	-19.022691994 Hartree
29	CR(1)C7	10151	1.999395381	-10.286602575 Hartree
30	CR(1)C8	10152	1.998110843	-10.111875847 Hartree
31	CR(1)C9	10153	1.998110843	-10.111875847 Hartree
32	CR(1)C10	10154	1.999395381	-10.286602575 Hartree
33	CR(1)O11	10155	1.999806872	-19.022691994 Hartree
34	CR(1)C12	10156	1.999232381	-10.144969651 Hartree
35	CR(1)C13	10157	1.999449761	-10.067586324 Hartree
36	CR(1)O19	10158	1.999817142	-18.930769092 Hartree
37	CR(1)O20	10159	1.999817142	-18.930769092 Hartree
38	LP(1)O6	10160	1.973327659	-0.606833277 Hartree
39	LP(2)O6	10161	1.810830906	-0.312515404 Hartree
40	LP(1)O11	10162	1.973327659	-0.606833277 Hartree
41	LP(2)O11	10163	1.810830906	-0.312515404 Hartree
42	LP(1)O19	10164	1.979702412	-0.744416721 Hartree
43	LP(2)O19	10165	1.834307324	-0.277889350 Hartree
44	LP(1)O20	10166	1.979702412	-0.744416721 Hartree
45	LP(2)O20	10167	1.834307324	-0.277889350 Hartree
46	RY*(1)C1	10168	0.002795800	0.871191509 Hartree
47	RY*(2)C1	10169	0.001574323	0.833059254 Hartree
48	RY*(3)C1	10170	0.001324582	1.229847112 Hartree
49	RY*(4)C1	10171	0.000956912	1.840041946 Hartree
50	RY*(5)C1	10172	0.000941037	1.556299947 Hartree
51	RY*(6)C1	10173	0.000295623	2.014337824 Hartree
52	RY*(7)C1	10174	0.000080205	1.715717724 Hartree
53	RY*(8)C1	10175	0.000023962	1.603431387 Hartree
54	RY*(9)C1	10176	0.000006475	4.000842051 Hartree
55	RY*(10)C1	10177	0.000001060	2.076721069 Hartree
56	RY*(1)C2	10178	0.001594219	0.748451788 Hartree
57	RY*(2)C2	10179	0.001169045	0.994965213 Hartree
58	RY*(3)C2	10180	0.000316945	0.684089736 Hartree
59	RY*(4)C2	10181	0.000126312	1.316235884 Hartree
60	RY*(5)C2	10182	0.000054982	2.002759888 Hartree
61	RY*(6)C2	10183	0.000027019	1.737733478 Hartree
62	RY*(7)C2	10184	0.000001200	3.978292344 Hartree
63	RY*(8)C2	10185	0.000000165	1.841125759 Hartree
64	RY*(9)C2	10186	0.000008778	2.010890871 Hartree
65	RY*(10)C2	10187	0.000002008	2.039494087 Hartree
66	RY*(1)H3	10188	0.000658054	0.629614471 Hartree
67	RY*(1)H4	10189	0.001288485	0.635802189 Hartree
68	RY*(1)H5	10190	0.001288485	0.635802189 Hartree
69	RY*(1)O6	10191	0.002210553	1.177065046 Hartree
70	RY*(2)O6	10192	0.001689580	1.075524354 Hartree
71	RY*(3)O6	10193	0.001018312	1.620953755 Hartree
72	RY*(4)O6	10194	0.000467994	1.594859912 Hartree
73	RY*(5)O6	10195	0.000084285	1.929629915 Hartree
74	RY*(6)O6	10196	0.000079745	2.385270674 Hartree
75	RY*(7)O6	10197	0.000019804	2.143457574 Hartree
76	RY*(8)O6	10198	0.000012538	3.745241124 Hartree
77	RY*(9)O6	10199	0.000008063	1.866772263 Hartree
78	RY*(10)O6	10200	0.000005346	2.058559077 Hartree
79	RY*(1)C7	10201	0.015485546	0.754711585 Hartree
80	RY*(2)C7	10202	0.004976422	1.770645436 Hartree
81	RY*(3)C7	10203	0.002448498	1.650570622 Hartree
82	RY*(4)C7	10204	0.002357833	1.990295210 Hartree
83	RY*(5)C7	10205	0.001384086	1.869834540 Hartree
84	RY*(6)C7	10206	0.000788057	1.471253840 Hartree
85	RY*(7)C7	10207	0.000685928	2.332730860 Hartree
86	RY*(8)C7	10208	0.000136860	1.087438293 Hartree
87	RY*(9)C7	10209	0.000087595	2.825328391 Hartree
88	RY*(10)C7	10210	0.000012814	2.288443546 Hartree
89	RY*(1)C8	10211	0.003422242	1.605079315 Hartree
90	RY*(2)C8	10212	0.002163961	0.840104621 Hartree
91	RY*(3)C8	10213	0.001321673	1.288602594 Hartree
92	RY*(4)C8	10214	0.000395538	1.604126620 Hartree
93	RY*(5)C8	10215	0.000123120	2.357859139 Hartree
94	RY*(6)C8	10216	0.000070878	3.358804546 Hartree
95	RY*(7)C8	10217	0.000062428	1.095978020 Hartree
96	RY*(8)C8	10218	0.000028978	2.747252154 Hartree
97	RY*(9)C8	10219	0.000015117	1.686356571 Hartree
98	RY*(10)C8	10220	0.000005197	1.819504905 Hartree
99	RY*(1)C9	10221	0.003422242	1.605079316 Hartree
100	RY*(2)C9	10222	0.002163961	0.840104621 Hartree
101	RY*(3)C9	10223	0.001321673	1.288602594 Hartree
102	RY*(4)C9	10224	0.000395538	1.604126620 Hartree
103	RY*(5)C9	10225	0.000123120	2.357859133 Hartree
104	RY*(6)C9	10226	0.000070878	3.358804552 Hartree
105	RY*(7)C9	10227	0.000062428	1.095978020 Hartree
106	RY*(8)C9	10228	0.000028978	2.747252154 Hartree
107	RY*(9)C9	10229	0.000015117	1.686356571 Hartree
108	RY*(10)C9	10230	0.000005197	1.819504905 Hartree
109	RY*(1)C10	10231	0.015485546	0.754711585 Hartree
110	RY*(2)C10	10232	0.004976422	1.770645436 Hartree
111	RY*(3)C10	10233	0.002448498	1.650570622 Hartree
112	RY*(4)C10	10234	0.002357833	1.990295210 Hartree
113	RY*(5)C10	10235	0.001384086	1.869834540 Hartree
114	RY*(6)C10	10236	0.000788057	1.471253840 Hartree
115	RY*(7)C10	10237	0.000685928	2.332730860 Hartree
116	RY*(8)C10	10238	0.000136860	1.087438293 Hartree
117	RY*(9)C10	10239	0.000087595	2.825328391 Hartree
118	RY*(10)C10	10240	0.000012814	2.288443546 Hartree
119	RY*(1)O11	10241	0.002210553	1.177065046 Hartree
120	RY*(2)O11	10242	0.001689580	1.075524354 Hartree
121	RY*(3)O11	10243	0.001018312	1.620953755 Hartree
122	RY*(4)O11	10244	0.000467994	1.594859912 Hartree
123	RY*(5)O11	10245	0.000084285	1.929629915 Hartree
124	RY*(6)O11	10246	0.000079745	2.385270674 Hartree
125	RY*(7)O11	10247	0.000019804	2.143457574 Hartree
126	RY*(8)O11	10248	0.000012538	3.745241124 Hartree
127	RY*(9)O11	10249	0.000008063	1.866772263 Hartree
128	RY*(10)O11	10250	0.000005346	2.058559077 Hartree
129	RY*(1)C12	10251	0.002795800	0.871191509 Hartree
130	RY*(2)C12	10252	0.001574323	0.833059254 Hartree
131	RY*(3)C12	10253	0.001324582	1.229847112 Hartree
132	RY*(4)C12	10254	0.000956912	1.840041946 Hartree
133	RY*(5)C12	10255	0.000941037	1.556299947 Hartree
134	RY*(6)C12	10256	0.000295623	2.014337824 Hartree
135	RY*(7)C12	10257	0.000080205	1.715717724 Hartree
136	RY*(8)C12	10258	0.000023962	1.603431387 Hartree
137	RY*(9)C12	10259	0.000006475	4.000842051 Hartree
138	RY*(10)C12	10260	0.000001060	2.076721069 Hartree
139	RY*(1)C13	10261	0.001594219	0.748451788 Hartree
140	RY*(2)C13	10262	0.001169045	0.994965213 Hartree
141	RY*(3)C13	10263	0.000316945	0.684089736 Hartree
142	RY*(4)C13	10264	0.000126312	1.316235884 Hartree
143	RY*(5)C13	10265	0.000054982	2.002759888 Hartree
144	RY*(6)C13	10266	0.000027019	1.737733478 Hartree
145	RY*(7)C13	10267	0.000001200	3.978292344 Hartree
146	RY*(8)C13	10268	0.000000165	1.841125759 Hartree
147	RY*(9)C13	10269	0.000008778	2.010890871 Hartree
148	RY*(10)C13	10270	0.000002008	2.039494087 Hartree
149	RY*(1)H14	10271	0.000658054	0.629614471 Hartree
150	RY*(1)H15	10272	0.001288485	0.635802189 Hartree
151	RY*(1)H16	10273	0.001288485	0.635802189 Hartree
152	RY*(1)H17	10274	0.001901945	0.615009705 Hartree
153	RY*(1)H18	10275	0.001901945	0.615009705 Hartree
154	RY*(1)O19	10276	0.001196892	1.212962051 Hartree
155	RY*(2)O19	10277	0.000513159	0.992965629 Hartree
156	RY*(3)O19	10278	0.000269502	2.058525870 Hartree
157	RY*(4)O19	10279	0.000115418	1.492467203 Hartree
158	RY*(5)O19	10280	0.000081666	1.643747137 Hartree
159	RY*(6)O19	10281	0.000035892	2.759789232 Hartree
160	RY*(7)O19	10282	0.000020883	1.788875550 Hartree
161	RY*(8)O19	10283	0.000007918	2.710716557 Hartree
162	RY*(9)O19	10284	0.000000060	1.841549018 Hartree
163	RY*(10)O19	10285	0.000003729	1.929624159 Hartree
164	RY*(1)O20	10286	0.001196892	1.212962051 Hartree
165	RY*(2)O20	10287	0.000513159	0.992965629 Hartree
166	RY*(3)O20	10288	0.000269502	2.058525870 Hartree
167	RY*(4)O20	10289	0.000115418	1.492467203 Hartree
168	RY*(5)O20	10290	0.000081666	1.643747137 Hartree
169	RY*(6)O20	10291	0.000035892	2.759789232 Hartree
170	RY*(7)O20	10292	0.000020883	1.788875550 Hartree
171	RY*(8)O20	10293	0.000007918	2.710716556 Hartree
172	RY*(9)O20	10294	0.000000060	1.841549018 Hartree
173	RY*(10)O20	10295	0.000003729	1.929624159 Hartree
174	RY*(1)H21	10296	0.001901945	0.615009705 Hartree
175	RY*(1)H22	10297	0.001901945	0.615009705 Hartree
176	BD*(1)C1-C2		0.006816792	0.360315588 Hartree
177	BD*(1)C1-O6		0.029979437	0.202707501 Hartree
178	BD*(1)C1-H21		0.017061525	0.455644652 Hartree
179	BD*(1)C1-H22		0.017061525	0.455644652 Hartree
180	BD*(1)C2-H3		0.003419601	0.447155747 Hartree
181	BD*(1)C2-H4		0.007126715	0.453647260 Hartree
182	BD*(1)C2-H5		0.007126715	0.453647260 Hartree
183	BD*(1)O6-C7		0.127837387	0.180996261 Hartree
184	BD*(1)C7-C8		0.056863115	0.326509437 Hartree
185	BD*(1)C7-O20		0.020005105	0.463148645 Hartree
186	BD*(2)C7-O20		0.226332855	-0.043260376 Hartree
187	BD*(1)C8-C9		0.016447510	0.975801965 Hartree
188	BD*(2)C8-C9		0.035986208	0.099161773 Hartree
189	BD*(3)C8-C9		0.045580736	0.089720811 Hartree
190	BD*(1)C9-C10		0.056863115	0.326509437 Hartree
191	BD*(1)C10-O11		0.127837387	0.180996261 Hartree
192	BD*(1)C10-O19		0.020005105	0.463148645 Hartree
193	BD*(2)C10-O19		0.226332855	-0.043260376 Hartree
194	BD*(1)O11-C12		0.029979437	0.202707501 Hartree
195	BD*(1)C12-C13		0.006816792	0.360315588 Hartree
196	BD*(1)C12-H17		0.017061525	0.455644652 Hartree
197	BD*(1)C12-H18		0.017061525	0.455644652 Hartree
198	BD*(1)C13-H14		0.003419601	0.447155747 Hartree
199	BD*(1)C13-H15		0.007126715	0.453647260 Hartree
200	BD*(1)C13-H16		0.007126715	0.453647260 Hartree

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IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE

WebMO Job Summary

610695: C8H10O4, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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