WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₈H₈O₃
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-535.351354197 Hartree
Dipole Moment	1.1504 Debye
Server	batch (105937)
CPU time	386.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.2555594	0.07523736304
b	0.8265516	0.02757079366
c	0.6072126	0.02025443215

Partial Charges

Atom	Symbol	Charge
1	C	-0.216819
2	O	-0.523403
3	C	0.614848
4	C	0.009139
5	C	-0.166931
6	C	-0.142271
7	C	-0.123055
8	C	-0.161285
9	C	0.295780
10	O	-0.651062
11	H	0.438734
12	H	0.145224
13	H	0.138188
14	H	0.134223
15	H	0.164864
16	O	-0.484328
17	H	0.167272
18	H	0.180440
19	H	0.180440

Molecular Orbitals

Display Range		- / 181
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.21114 Hartree
2	-	2	-19.17512 Hartree
3	-	2	-19.14183 Hartree
4	-	2	-10.32528 Hartree
5	-	2	-10.26420 Hartree
6	-	2	-10.25321 Hartree
7	-	2	-10.20598 Hartree
8	-	2	-10.20197 Hartree
9	-	2	-10.19847 Hartree
10	-	2	-10.19005 Hartree
11	-	2	-10.18882 Hartree
12	-	2	-1.11280 Hartree
13	-	2	-1.06180 Hartree
14	-	2	-1.02181 Hartree
15	-	2	-0.85686 Hartree
16	-	2	-0.77785 Hartree
17	-	2	-0.74616 Hartree
18	-	2	-0.72954 Hartree
19	-	2	-0.64219 Hartree
20	-	2	-0.60904 Hartree
21	-	2	-0.58856 Hartree
22	-	2	-0.55051 Hartree
23	-	2	-0.52132 Hartree
24	-	2	-0.49311 Hartree
25	-	2	-0.49246 Hartree
26	-	2	-0.47125 Hartree
27	-	2	-0.45343 Hartree
28	-	2	-0.43664 Hartree
29	-	2	-0.42797 Hartree
30	-	2	-0.42252 Hartree
31	-	2	-0.40091 Hartree
32	-	2	-0.39452 Hartree
33	-	2	-0.37654 Hartree
34	-	2	-0.36702 Hartree
35	-	2	-0.33861 Hartree
36	-	2	-0.33792 Hartree
37	-	2	-0.31538 Hartree
38	-	2	-0.28520 Hartree
39	-	2	-0.25940 Hartree
40	-	2	-0.22701 Hartree
41	-	0	-0.04543 Hartree
42	-	0	0.00620 Hartree
43	-	0	0.05515 Hartree
44	-	0	0.09089 Hartree
45	-	0	0.09714 Hartree
46	-	0	0.11054 Hartree
47	-	0	0.13576 Hartree
48	-	0	0.15202 Hartree
49	-	0	0.15997 Hartree
50	-	0	0.16650 Hartree
51	-	0	0.17501 Hartree
52	-	0	0.18133 Hartree
53	-	0	0.18707 Hartree
54	-	0	0.23444 Hartree
55	-	0	0.25223 Hartree
56	-	0	0.27037 Hartree
57	-	0	0.29692 Hartree
58	-	0	0.32415 Hartree
59	-	0	0.34304 Hartree
60	-	0	0.37118 Hartree
61	-	0	0.40142 Hartree
62	-	0	0.48629 Hartree
63	-	0	0.48948 Hartree
64	-	0	0.50089 Hartree
65	-	0	0.52055 Hartree
66	-	0	0.52659 Hartree
67	-	0	0.54063 Hartree
68	-	0	0.56240 Hartree
69	-	0	0.57087 Hartree
70	-	0	0.58162 Hartree
71	-	0	0.58611 Hartree
72	-	0	0.59532 Hartree
73	-	0	0.60298 Hartree
74	-	0	0.60683 Hartree
75	-	0	0.61500 Hartree
76	-	0	0.64131 Hartree
77	-	0	0.65643 Hartree
78	-	0	0.67954 Hartree
79	-	0	0.69960 Hartree
80	-	0	0.70506 Hartree
81	-	0	0.71701 Hartree
82	-	0	0.77123 Hartree
83	-	0	0.78979 Hartree
84	-	0	0.82256 Hartree
85	-	0	0.83166 Hartree
86	-	0	0.83831 Hartree
87	-	0	0.84125 Hartree
88	-	0	0.85009 Hartree
89	-	0	0.89232 Hartree
90	-	0	0.90536 Hartree
91	-	0	0.90681 Hartree
92	-	0	0.92602 Hartree
93	-	0	0.94642 Hartree
94	-	0	0.95060 Hartree
95	-	0	0.96707 Hartree
96	-	0	0.98741 Hartree
97	-	0	1.00125 Hartree
98	-	0	1.03615 Hartree
99	-	0	1.05233 Hartree
100	-	0	1.07158 Hartree
101	-	0	1.07576 Hartree
102	-	0	1.09599 Hartree
103	-	0	1.14124 Hartree
104	-	0	1.16533 Hartree
105	-	0	1.23759 Hartree
106	-	0	1.26565 Hartree
107	-	0	1.27956 Hartree
108	-	0	1.29311 Hartree
109	-	0	1.29562 Hartree
110	-	0	1.30884 Hartree
111	-	0	1.37565 Hartree
112	-	0	1.38991 Hartree
113	-	0	1.41048 Hartree
114	-	0	1.43106 Hartree
115	-	0	1.44100 Hartree
116	-	0	1.47512 Hartree
117	-	0	1.49266 Hartree
118	-	0	1.49946 Hartree
119	-	0	1.51085 Hartree
120	-	0	1.63864 Hartree
121	-	0	1.65538 Hartree
122	-	0	1.68877 Hartree
123	-	0	1.71524 Hartree
124	-	0	1.75088 Hartree
125	-	0	1.75389 Hartree
126	-	0	1.77307 Hartree
127	-	0	1.78913 Hartree
128	-	0	1.84290 Hartree
129	-	0	1.85173 Hartree
130	-	0	1.88255 Hartree
131	-	0	1.91008 Hartree
132	-	0	1.93597 Hartree
133	-	0	1.96621 Hartree
134	-	0	1.97619 Hartree
135	-	0	1.99300 Hartree
136	-	0	2.01183 Hartree
137	-	0	2.01843 Hartree
138	-	0	2.05636 Hartree
139	-	0	2.08749 Hartree
140	-	0	2.09161 Hartree
141	-	0	2.12652 Hartree
142	-	0	2.13499 Hartree
143	-	0	2.14100 Hartree
144	-	0	2.23655 Hartree
145	-	0	2.26064 Hartree
146	-	0	2.26599 Hartree
147	-	0	2.29295 Hartree
148	-	0	2.30005 Hartree
149	-	0	2.30696 Hartree
150	-	0	2.38714 Hartree
151	-	0	2.39400 Hartree
152	-	0	2.45593 Hartree
153	-	0	2.47479 Hartree
154	-	0	2.54377 Hartree
155	-	0	2.55670 Hartree
156	-	0	2.60091 Hartree
157	-	0	2.63137 Hartree
158	-	0	2.64439 Hartree
159	-	0	2.69432 Hartree
160	-	0	2.70672 Hartree
161	-	0	2.71814 Hartree
162	-	0	2.78530 Hartree
163	-	0	2.79972 Hartree
164	-	0	2.83930 Hartree
165	-	0	2.91934 Hartree
166	-	0	2.97549 Hartree
167	-	0	2.99671 Hartree
168	-	0	3.11631 Hartree
169	-	0	3.25225 Hartree
170	-	0	3.43166 Hartree
171	-	0	3.97562 Hartree
172	-	0	4.00755 Hartree
173	-	0	4.08805 Hartree
174	-	0	4.11004 Hartree
175	-	0	4.19202 Hartree
176	-	0	4.25937 Hartree
177	-	0	4.30191 Hartree
178	-	0	4.40465 Hartree
179	-	0	4.44534 Hartree
180	-	0	4.54611 Hartree
181	-	0	4.78837 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.31816
2	O	-0.58998
3	C	0.81422
4	C	-0.26129
5	C	-0.17109
6	C	-0.27473
7	C	-0.19693
8	C	-0.29133
9	C	0.37395
10	O	-0.68923
11	H	0.51427
12	H	0.25383
13	H	0.24388
14	H	0.24411
15	H	0.26243
16	O	-0.59102
17	H	0.22485
18	H	0.22611
19	H	0.22611

Natural Atomic Orbitals

Display Range		- / 181
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996533	-10.253184292 Hartree
2	C1 Val(2s)	1.114906750	-0.236083057 Hartree
3	C1 Ryd(3s)	0.001334564	1.138483051 Hartree
4	C1 Ryd(4s)	0.000027209	4.210758895 Hartree
5	C1 Val(2p)	0.826421709	-0.073279665 Hartree
6	C1 Ryd(3p)	0.002757367	0.527376049 Hartree
7	C1 Val(2p)	1.117893813	-0.104837075 Hartree
8	C1 Ryd(3p)	0.003135579	0.706887032 Hartree
9	C1 Val(2p)	1.244956106	-0.113369595 Hartree
10	C1 Ryd(3p)	0.000295858	0.572174145 Hartree
11	C1 Ryd(3d)	0.001273890	2.042316922 Hartree
12	C1 Ryd(3d)	0.001815371	2.089933753 Hartree
13	C1 Ryd(3d)	0.000462124	1.814835439 Hartree
14	C1 Ryd(3d)	0.001516861	2.120493104 Hartree
15	C1 Ryd(3d)	0.001366448	2.077430637 Hartree
16	O2 Cor(1s)	1.999998636	-19.211107463 Hartree
17	O2 Val(2s)	1.626095253	-0.753072628 Hartree
18	O2 Ryd(3s)	0.001184187	2.017792461 Hartree
19	O2 Ryd(4s)	0.000087720	3.846565702 Hartree
20	O2 Val(2p)	1.627344257	-0.342892135 Hartree
21	O2 Ryd(3p)	0.000870758	1.475478939 Hartree
22	O2 Val(2p)	1.503310809	-0.331400479 Hartree
23	O2 Ryd(3p)	0.001336776	1.320500766 Hartree
24	O2 Val(2p)	1.822012536	-0.340674579 Hartree
25	O2 Ryd(3p)	0.001486967	1.027865962 Hartree
26	O2 Ryd(3d)	0.001161408	2.217467038 Hartree
27	O2 Ryd(3d)	0.000824014	1.847418687 Hartree
28	O2 Ryd(3d)	0.000953124	1.906805135 Hartree
29	O2 Ryd(3d)	0.002153884	2.458600334 Hartree
30	O2 Ryd(3d)	0.001158674	2.124298687 Hartree
31	C3 Cor(1s)	1.999996476	-10.325249918 Hartree
32	C3 Val(2s)	0.769961575	-0.096894809 Hartree
33	C3 Ryd(3s)	0.003464120	1.494566763 Hartree
34	C3 Ryd(4s)	0.000406442	3.191979390 Hartree
35	C3 Val(2p)	0.875733134	0.023277621 Hartree
36	C3 Ryd(3p)	0.015445272	0.853571453 Hartree
37	C3 Val(2p)	0.705067230	0.016791624 Hartree
38	C3 Ryd(3p)	0.012053641	0.857828767 Hartree
39	C3 Val(2p)	0.792175016	-0.132827365 Hartree
40	C3 Ryd(3p)	0.000742717	0.584742561 Hartree
41	C3 Ryd(3d)	0.002096582	2.545094614 Hartree
42	C3 Ryd(3d)	0.001929746	2.051918890 Hartree
43	C3 Ryd(3d)	0.001914311	2.005092947 Hartree
44	C3 Ryd(3d)	0.004324010	2.577046133 Hartree
45	C3 Ryd(3d)	0.000471001	2.359653869 Hartree
46	C4 Cor(1s)	1.999997853	-10.205954316 Hartree
47	C4 Val(2s)	0.911479538	-0.085715054 Hartree
48	C4 Ryd(3s)	0.000777072	1.127235035 Hartree
49	C4 Ryd(4s)	0.000080633	4.231951183 Hartree
50	C4 Val(2p)	1.090950736	-0.044921722 Hartree
51	C4 Ryd(3p)	0.003863247	1.310471470 Hartree
52	C4 Val(2p)	1.110922567	-0.038615829 Hartree
53	C4 Ryd(3p)	0.005236122	1.123478998 Hartree
54	C4 Val(2p)	1.134243384	-0.118429831 Hartree
55	C4 Ryd(3p)	0.000780037	0.709570542 Hartree
56	C4 Ryd(3d)	0.000965226	2.472596618 Hartree
57	C4 Ryd(3d)	0.000326658	1.901398590 Hartree
58	C4 Ryd(3d)	0.000489524	1.911081814 Hartree
59	C4 Ryd(3d)	0.000643576	2.509008096 Hartree
60	C4 Ryd(3d)	0.000530880	2.346374162 Hartree
61	C5 Cor(1s)	1.999997792	-10.198444725 Hartree
62	C5 Val(2s)	0.957819233	-0.085632815 Hartree
63	C5 Ryd(3s)	0.000594763	1.248154614 Hartree
64	C5 Ryd(4s)	0.000063592	4.057166334 Hartree
65	C5 Val(2p)	1.183282289	-0.037771343 Hartree
66	C5 Ryd(3p)	0.005189535	1.105668027 Hartree
67	C5 Val(2p)	1.076426373	-0.008072989 Hartree
68	C5 Ryd(3p)	0.003992774	0.816361640 Hartree
69	C5 Val(2p)	0.939700507	-0.102664107 Hartree
70	C5 Ryd(3p)	0.000526859	0.623812322 Hartree
71	C5 Ryd(3d)	0.000854363	2.406797131 Hartree
72	C5 Ryd(3d)	0.000456964	1.835234522 Hartree
73	C5 Ryd(3d)	0.000516834	1.905354939 Hartree
74	C5 Ryd(3d)	0.000923207	2.380867284 Hartree
75	C5 Ryd(3d)	0.000741272	2.258187960 Hartree
76	C6 Cor(1s)	1.999997852	-10.188817171 Hartree
77	C6 Val(2s)	0.961479999	-0.088933682 Hartree
78	C6 Ryd(3s)	0.000441989	1.315108307 Hartree
79	C6 Ryd(4s)	0.000057546	3.982771157 Hartree
80	C6 Val(2p)	1.057103327	0.003317641 Hartree
81	C6 Ryd(3p)	0.003774289	0.693002273 Hartree
82	C6 Val(2p)	1.201615098	-0.045780865 Hartree
83	C6 Ryd(3p)	0.005020621	1.117245768 Hartree
84	C6 Val(2p)	1.040898419	-0.103095594 Hartree
85	C6 Ryd(3p)	0.000954274	0.623113573 Hartree
86	C6 Ryd(3d)	0.000818213	2.390707490 Hartree
87	C6 Ryd(3d)	0.000460967	1.946708883 Hartree
88	C6 Ryd(3d)	0.000374549	1.801649501 Hartree
89	C6 Ryd(3d)	0.000998701	2.353227458 Hartree
90	C6 Ryd(3d)	0.000739024	2.259064279 Hartree
91	C7 Cor(1s)	1.999997885	-10.201936116 Hartree
92	C7 Val(2s)	0.967823150	-0.097493819 Hartree
93	C7 Ryd(3s)	0.000397103	1.303969650 Hartree
94	C7 Ryd(4s)	0.000058904	3.973617628 Hartree
95	C7 Val(2p)	1.169338948	-0.040040181 Hartree
96	C7 Ryd(3p)	0.004755777	1.030327917 Hartree
97	C7 Val(2p)	1.091979917	-0.010419051 Hartree
98	C7 Ryd(3p)	0.003962052	0.783121294 Hartree
99	C7 Val(2p)	0.954478453	-0.105464882 Hartree
100	C7 Ryd(3p)	0.000516100	0.618414453 Hartree
101	C7 Ryd(3d)	0.000971697	2.358507852 Hartree
102	C7 Ryd(3d)	0.000395883	1.821115973 Hartree
103	C7 Ryd(3d)	0.000624773	1.911695522 Hartree
104	C7 Ryd(3d)	0.000877993	2.374531821 Hartree
105	C7 Ryd(3d)	0.000750266	2.242468325 Hartree
106	C8 Cor(1s)	1.999997758	-10.190041695 Hartree
107	C8 Val(2s)	0.966590144	-0.095871183 Hartree
108	C8 Ryd(3s)	0.000641808	1.211538101 Hartree
109	C8 Ryd(4s)	0.000068487	4.084040993 Hartree
110	C8 Val(2p)	1.153826414	-0.041003890 Hartree
111	C8 Ryd(3p)	0.004327270	0.996170236 Hartree
112	C8 Val(2p)	1.107892816	-0.015305946 Hartree
113	C8 Ryd(3p)	0.005004222	0.863127317 Hartree
114	C8 Val(2p)	1.048678607	-0.107021605 Hartree
115	C8 Ryd(3p)	0.000935324	0.624193275 Hartree
116	C8 Ryd(3d)	0.001034768	2.369934410 Hartree
117	C8 Ryd(3d)	0.000412508	1.834160806 Hartree
118	C8 Ryd(3d)	0.000442974	1.904906086 Hartree
119	C8 Ryd(3d)	0.000705447	2.377438934 Hartree
120	C8 Ryd(3d)	0.000766979	2.259385705 Hartree
121	C9 Cor(1s)	1.999997254	-10.264172226 Hartree
122	C9 Val(2s)	0.830777348	-0.078098719 Hartree
123	C9 Ryd(3s)	0.001119440	1.349082004 Hartree
124	C9 Ryd(4s)	0.000139559	3.914609606 Hartree
125	C9 Val(2p)	1.074742564	-0.015534846 Hartree
126	C9 Ryd(3p)	0.004058039	0.937427445 Hartree
127	C9 Val(2p)	0.769906988	0.002898670 Hartree
128	C9 Ryd(3p)	0.008158547	0.939709533 Hartree
129	C9 Val(2p)	0.930529424	-0.116309119 Hartree
130	C9 Ryd(3p)	0.000408343	0.648574455 Hartree
131	C9 Ryd(3d)	0.001485077	2.490179148 Hartree
132	C9 Ryd(3d)	0.000634457	1.914846256 Hartree
133	C9 Ryd(3d)	0.002024403	1.983056195 Hartree
134	C9 Ryd(3d)	0.001554354	2.452501227 Hartree
135	C9 Ryd(3d)	0.000517821	2.349074404 Hartree
136	O10 Cor(1s)	1.999998732	-19.175089272 Hartree
137	O10 Val(2s)	1.650435204	-0.724547010 Hartree
138	O10 Ryd(3s)	0.000258049	2.390885634 Hartree
139	O10 Ryd(4s)	0.000069656	3.472314029 Hartree
140	O10 Val(2p)	1.709051016	-0.320168206 Hartree
141	O10 Ryd(3p)	0.001121131	1.338122908 Hartree
142	O10 Val(2p)	1.481385172	-0.295471006 Hartree
143	O10 Ryd(3p)	0.001819620	1.202156943 Hartree
144	O10 Val(2p)	1.833798238	-0.308405672 Hartree
145	O10 Ryd(3p)	0.001255491	0.970068350 Hartree
146	O10 Ryd(3d)	0.001823652	2.172102898 Hartree
147	O10 Ryd(3d)	0.001389606	1.737251384 Hartree
148	O10 Ryd(3d)	0.001299913	1.932644906 Hartree
149	O10 Ryd(3d)	0.003590998	2.508824166 Hartree
150	O10 Ryd(3d)	0.001934249	2.170316959 Hartree
151	H11 Val(1s)	0.483296176	0.161175361 Hartree
152	H11 Ryd(2s)	0.002430286	0.719487880 Hartree
153	H12 Val(1s)	0.745081139	0.108677056 Hartree
154	H12 Ryd(2s)	0.001089289	0.594580461 Hartree
155	H13 Val(1s)	0.755357165	0.101532058 Hartree
156	H13 Ryd(2s)	0.000766624	0.579957417 Hartree
157	H14 Val(1s)	0.755182498	0.106729829 Hartree
158	H14 Ryd(2s)	0.000703767	0.582260931 Hartree
159	H15 Val(1s)	0.736203083	0.119953406 Hartree
160	H15 Ryd(2s)	0.001366568	0.620692021 Hartree
161	O16 Cor(1s)	1.999998958	-19.141656845 Hartree
162	O16 Val(2s)	1.701116057	-0.668093702 Hartree
163	O16 Ryd(3s)	0.000253361	2.071355667 Hartree
164	O16 Ryd(4s)	0.000069358	3.666757700 Hartree
165	O16 Val(2p)	1.648026601	-0.276685766 Hartree
166	O16 Ryd(3p)	0.000405089	1.352160095 Hartree
167	O16 Val(2p)	1.767552506	-0.264742232 Hartree
168	O16 Ryd(3p)	0.001248644	1.246509611 Hartree
169	O16 Val(2p)	1.457941535	-0.248092008 Hartree
170	O16 Ryd(3p)	0.000633393	1.031701860 Hartree
171	O16 Ryd(3d)	0.004139775	2.361257187 Hartree
172	O16 Ryd(3d)	0.003089811	1.948120848 Hartree
173	O16 Ryd(3d)	0.001165060	1.861926341 Hartree
174	O16 Ryd(3d)	0.004103360	2.222908857 Hartree
175	O16 Ryd(3d)	0.001276641	2.082530947 Hartree
176	H17 Val(1s)	0.774589245	0.073330089 Hartree
177	H17 Ryd(2s)	0.000561144	0.598009939 Hartree
178	H18 Val(1s)	0.772576827	0.077156286 Hartree
179	H18 Ryd(2s)	0.001315847	0.629908908 Hartree
180	H19 Val(1s)	0.772576827	0.077156286 Hartree
181	H19 Ryd(2s)	0.001315847	0.629908908 Hartree

Natural Hybrid Orbitals

Display Range		- / 181
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996533	-10.253184292 Hartree
2	CR(1)O2 s(100.00%)	1.999998636	-19.211107463 Hartree
3	CR(1)C3 s(100.00%)	1.999996476	-10.325249918 Hartree
4	CR(1)C4 s(100.00%)	1.999997853	-10.205954316 Hartree
5	CR(1)C5 s(100.00%)	1.999997792	-10.198444725 Hartree
6	CR(1)C6 s(100.00%)	1.999997852	-10.188817171 Hartree
7	CR(1)C7 s(100.00%)	1.999997885	-10.201936116 Hartree
8	CR(1)C8 s(100.00%)	1.999997758	-10.190041695 Hartree
9	CR(1)C9 s(100.00%)	1.999997254	-10.264172226 Hartree
10	CR(1)O10 s(100.00%)	1.999998732	-19.175089272 Hartree
11	CR(1)O16 s(100.00%)	1.999998958	-19.141656845 Hartree
12	LP(1)O2 s(39.47%)p1.53(60.49%)d0.00(0.04%)	1.940022690	-0.528043662 Hartree
13	LP(2)O2 s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.823559599	-0.341282992 Hartree
14	LP(1)O10 s(41.90%)p1.38(58.01%)d0.00(0.08%)	1.975190339	-0.496338146 Hartree
15	LP(2)O10 s(0.00%)p1.00(99.86%)d0.00(0.14%)	1.836433418	-0.310364098 Hartree
16	LP(1)O16 s(58.34%)p0.71(41.61%)d0.00(0.05%)	1.976996153	-0.551602922 Hartree
17	LP(2)O16 s(0.00%)p1.00(99.78%)d0.00(0.22%)	1.833503173	-0.260164791 Hartree
18	BD(1)C1(O2) 1s(18.94%)p4.27(80.81%)d0.01(0.24%)	0.614008139	-0.052527287 Hartree
19	BD(1)O2(C1) 2s(28.35%)p2.52(71.54%)d0.00(0.10%)	1.395067566	-0.439628898 Hartree
20	BD(1)C1(H17) 1s(26.44%)p2.78(73.45%)d0.00(0.10%)	1.224652282	-0.144404653 Hartree
21	BD(1)H17(C1) 17s(100.00%)	0.774588630	0.073845549 Hartree
22	BD(1)C1(H18) 1s(27.35%)p2.65(72.55%)d0.00(0.09%)	1.236534341	-0.148877194 Hartree
23	BD(1)H18(C1) 18s(100.00%)	0.772569370	0.078960078 Hartree
24	BD(1)C1(H19) 1s(27.35%)p2.65(72.55%)d0.00(0.09%)	1.236534341	-0.148877194 Hartree
25	BD(1)H19(C1) 19s(100.00%)	0.772569370	0.078960078 Hartree
26	BD(1)O2(C3) 2s(32.14%)p2.11(67.74%)d0.00(0.12%)	1.426799522	-0.455424786 Hartree
27	BD(1)C3(O2) 3s(25.88%)p2.86(73.88%)d0.01(0.25%)	0.680746998	-0.023695984 Hartree
28	BD(1)C3(C4) 3s(39.99%)p1.50(59.95%)d0.00(0.06%)	0.980383092	-0.072245208 Hartree
29	BD(1)C4(C3) 4s(30.37%)p2.29(69.57%)d0.00(0.06%)	1.056817813	-0.090800157 Hartree
30	BD(1)C3(O16) 3s(34.07%)p1.93(65.77%)d0.00(0.16%)	0.695638138	0.074795384 Hartree
31	BD(1)O16(C3) 16s(41.63%)p1.39(58.05%)d0.01(0.33%)	1.316171450	-0.395586701 Hartree
32	BD(2)C3(O16) 3s(0.00%)p1.00(99.74%)d0.00(0.26%)	0.792116922	-0.128390778 Hartree
33	BD(2)O16(C3) 16s(0.00%)p1.00(99.70%)d0.00(0.30%)	1.462162397	-0.248626928 Hartree
34	BD(1)C4(C5) 4s(34.86%)p1.87(65.10%)d0.00(0.04%)	1.028579056	-0.026909760 Hartree
35	BD(1)C5(C4) 5s(34.26%)p1.92(65.67%)d0.00(0.07%)	0.959522143	0.002336821 Hartree
36	BD(1)C4(C9) 4s(34.72%)p1.88(65.23%)d0.00(0.05%)	1.029823795	-0.043592169 Hartree
37	BD(1)C9(C4) 9s(37.39%)p1.67(62.56%)d0.00(0.05%)	0.985017050	-0.028340639 Hartree
38	BD(2)C4(C9) 4s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.134211817	-0.118504524 Hartree
39	BD(2)C9(C4) 9s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.930314830	-0.115823588 Hartree
40	BD(1)C5(C6) 5s(36.50%)p1.74(63.44%)d0.00(0.06%)	1.003508889	0.002756724 Hartree
41	BD(1)C6(C5) 6s(35.54%)p1.81(64.39%)d0.00(0.07%)	0.990416413	0.008330404 Hartree
42	BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.939942410	-0.102562706 Hartree
43	BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.041572095	-0.104281302 Hartree
44	BD(1)C5(H15) 5s(29.15%)p2.43(70.77%)d0.00(0.07%)	1.258750619	-0.120390649 Hartree
45	BD(1)H15(C5) 15s(100.00%)	0.736197695	0.121421536 Hartree
46	BD(1)C6(C7) 6s(34.80%)p1.87(65.13%)d0.00(0.06%)	0.994303196	-0.003948178 Hartree
47	BD(1)C7(C6) 7s(35.45%)p1.82(64.49%)d0.00(0.06%)	1.002304225	-0.008399613 Hartree
48	BD(1)C6(H14) 6s(29.57%)p2.38(70.36%)d0.00(0.07%)	1.240367737	-0.117908085 Hartree
49	BD(1)H14(C6) 14s(100.00%)	0.755181724	0.107272467 Hartree
50	BD(1)C7(C8) 7s(35.67%)p1.80(64.27%)d0.00(0.06%)	0.991847450	0.000513704 Hartree
51	BD(1)C8(C7) 8s(36.41%)p1.75(63.53%)d0.00(0.06%)	1.000085584	-0.000364918 Hartree
52	BD(2)C7(C8) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.954912016	-0.106136076 Hartree
53	BD(2)C8(C7) 8s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.049334257	-0.107830008 Hartree
54	BD(1)C7(H13) 7s(28.80%)p2.47(71.12%)d0.00(0.08%)	1.239928774	-0.122779622 Hartree
55	BD(1)H13(C7) 13s(100.00%)	0.755356163	0.102150637 Hartree
56	BD(1)C8(C9) 8s(34.08%)p1.93(65.85%)d0.00(0.07%)	0.986344575	-0.014020135 Hartree
57	BD(1)C9(C8) 9s(36.56%)p1.73(63.40%)d0.00(0.05%)	1.013612830	-0.031081704 Hartree
58	BD(1)C8(H12) 8s(29.44%)p2.39(70.50%)d0.00(0.07%)	1.246659676	-0.119933996 Hartree
59	BD(1)H12(C8) 12s(100.00%)	0.745079175	0.109560341 Hartree
60	BD(1)C9(O10) 9s(25.79%)p2.87(74.03%)d0.01(0.17%)	0.682003647	-0.018856060 Hartree
61	BD(1)O10(C9) 10s(33.80%)p1.95(66.04%)d0.00(0.16%)	1.332698758	-0.410528064 Hartree
62	BD(1)O10(H11) 10s(24.25%)p3.11(75.53%)d0.01(0.22%)	1.542130378	-0.431532564 Hartree
63	BD(1)H11(O10) 11s(100.00%)	0.483174544	0.170911220 Hartree
64	RY(1)C1 s(11.65%)p6.90(80.41%)d0.68(7.94%)	0.003185054	0.872489896 Hartree
65	RY(2)C1 s(4.80%)p19.42(93.22%)d0.41(1.98%)	0.001409959	0.641581062 Hartree
66	RY(3)C1 s(0.00%)p1.00(15.70%)d5.37(84.30%)	0.001107527	1.778084821 Hartree
67	RY(4)C1 s(7.55%)p1.24(9.39%)d11.00(83.06%)	0.000467444	1.908536292 Hartree
68	RY(5)C1 s(45.34%)p0.00(0.17%)d1.20(54.49%)	0.000145610	1.607126080 Hartree
69	RY(6)C1 s(0.00%)p1.00(81.25%)d0.23(18.75%)	0.000104733	0.802090605 Hartree
70	RY(7)C1 s(42.05%)p0.03(1.33%)d1.35(56.62%)	0.000009431	2.946780543 Hartree
71	RY(8)C1 s(0.00%)p1.00(3.16%)d30.67(96.84%)	0.000002823	1.891203580 Hartree
72	RY(9)C1 s(27.06%)p0.44(11.87%)d2.26(61.07%)	0.000001177	1.586558519 Hartree
73	RY(10)C1 s(61.45%)p0.07(4.13%)d0.56(34.42%)	0.000000789	3.233354562 Hartree
74	RY(1)O2 s(45.30%)p0.95(43.26%)d0.25(11.44%)	0.001662635	1.412448064 Hartree
75	RY(2)O2 s(0.00%)p1.00(93.28%)d0.07(6.72%)	0.001567230	1.039570066 Hartree
76	RY(3)O2 s(35.54%)p1.28(45.65%)d0.53(18.81%)	0.000612005	2.028737863 Hartree
77	RY(4)O2 s(21.30%)p2.55(54.27%)d1.15(24.43%)	0.000306219	1.910455653 Hartree
78	RY(5)O2 s(4.06%)p3.68(14.95%)d19.95(80.99%)	0.000149560	2.009842637 Hartree
79	RY(6)O2 s(0.00%)p1.00(1.15%)d86.12(98.85%)	0.000135671	1.911044763 Hartree
80	RY(7)O2 s(12.00%)p1.91(22.92%)d5.43(65.08%)	0.000056735	2.131857108 Hartree
81	RY(8)O2 s(33.49%)p0.00(0.05%)d1.98(66.46%)	0.000016593	3.091880400 Hartree
82	RY(9)O2 s(0.00%)p1.00(5.65%)d16.69(94.35%)	0.000014141	1.832083370 Hartree
83	RY(10)O2 s(48.34%)p0.40(19.13%)d0.67(32.54%)	0.000010202	2.871214305 Hartree
84	RY(1)C3 s(6.02%)p15.54(93.59%)d0.07(0.39%)	0.019459016	0.827403678 Hartree
85	RY(2)C3 s(6.88%)p8.35(57.47%)d5.18(35.65%)	0.007719845	1.407327031 Hartree
86	RY(3)C3 s(3.20%)p9.19(29.44%)d21.02(67.35%)	0.003443198	2.074000017 Hartree
87	RY(4)C3 s(0.00%)p1.00(2.63%)d37.07(97.37%)	0.003207027	2.087686189 Hartree
88	RY(5)C3 s(0.00%)p1.00(11.42%)d7.76(88.58%)	0.001147049	1.763614076 Hartree
89	RY(6)C3 s(7.74%)p1.20(9.26%)d10.72(83.00%)	0.000852453	2.280756839 Hartree
90	RY(7)C3 s(79.16%)p0.13(9.94%)d0.14(10.90%)	0.000517555	2.681300027 Hartree
91	RY(8)C3 s(0.00%)p1.00(86.21%)d0.16(13.79%)	0.000290793	0.786017545 Hartree
92	RY(9)C3 s(90.19%)p0.01(0.68%)d0.10(9.13%)	0.000249038	2.257328399 Hartree
93	RY(10)C3 s(6.86%)p0.00(0.03%)d13.57(93.11%)	0.000013675	2.315945240 Hartree
94	RY(1)C4 s(0.36%)p99.99(97.31%)d6.41(2.33%)	0.005187068	1.196713883 Hartree
95	RY(2)C4 s(1.39%)p66.83(92.70%)d4.26(5.91%)	0.004057458	1.443585494 Hartree
96	RY(3)C4 s(0.00%)p1.00(76.19%)d0.31(23.81%)	0.000825685	1.001977748 Hartree
97	RY(4)C4 s(86.80%)p0.01(0.56%)d0.15(12.64%)	0.000685970	1.289582581 Hartree
98	RY(5)C4 s(0.00%)p1.00(20.93%)d3.78(79.07%)	0.000579421	1.665836665 Hartree
99	RY(6)C4 s(0.00%)p1.00(2.89%)d33.62(97.11%)	0.000222679	1.854311226 Hartree
100	RY(7)C4 s(7.51%)p0.20(1.51%)d12.11(90.98%)	0.000157642	2.466783233 Hartree
101	RY(8)C4 s(60.23%)p0.05(2.75%)d0.61(37.02%)	0.000092041	3.319378531 Hartree
102	RY(9)C4 s(36.93%)p0.14(5.24%)d1.57(57.82%)	0.000047615	2.972349917 Hartree
103	RY(10)C4 s(6.83%)p0.00(0.03%)d13.64(93.14%)	0.000001139	2.424771401 Hartree
104	RY(1)C5 s(0.02%)p99.99(95.47%)d99.99(4.51%)	0.005114848	1.247758931 Hartree
105	RY(2)C5 s(0.07%)p99.99(96.96%)d40.99(2.97%)	0.002616252	0.817187034 Hartree
106	RY(3)C5 s(0.00%)p1.00(24.39%)d3.10(75.61%)	0.000870941	1.616554480 Hartree
107	RY(4)C5 s(0.00%)p1.00(68.03%)d0.47(31.97%)	0.000375960	1.007647502 Hartree
108	RY(5)C5 s(88.43%)p0.00(0.35%)d0.13(11.22%)	0.000210901	1.190804289 Hartree
109	RY(6)C5 s(12.21%)p0.15(1.81%)d7.04(85.98%)	0.000097128	2.322657930 Hartree
110	RY(7)C5 s(70.04%)p0.03(2.05%)d0.40(27.91%)	0.000033853	3.556183674 Hartree
111	RY(8)C5 s(23.77%)p0.15(3.48%)d3.06(72.76%)	0.000029465	2.759118279 Hartree
112	RY(9)C5 s(0.00%)p1.00(7.63%)d12.10(92.37%)	0.000011852	1.740098401 Hartree
113	RY(10)C5 s(5.53%)p0.00(0.01%)d17.08(94.46%)	0.000003303	2.363312811 Hartree
114	RY(1)C6 s(0.04%)p99.99(92.72%)d99.99(7.24%)	0.004627336	1.253548297 Hartree
115	RY(2)C6 s(0.24%)p99.99(98.34%)d5.82(1.42%)	0.002078893	0.720258794 Hartree
116	RY(3)C6 s(0.00%)p1.00(80.99%)d0.23(19.01%)	0.000615817	0.837905967 Hartree
117	RY(4)C6 s(0.00%)p1.00(10.54%)d8.49(89.46%)	0.000498655	1.802275758 Hartree
118	RY(5)C6 s(3.58%)p0.43(1.53%)d26.51(94.89%)	0.000114608	2.367269995 Hartree
119	RY(6)C6 s(95.47%)p0.00(0.11%)d0.05(4.42%)	0.000091856	1.317431351 Hartree
120	RY(7)C6 s(93.05%)p0.01(0.48%)d0.07(6.47%)	0.000042901	3.821456830 Hartree
121	RY(8)C6 s(4.14%)p1.27(5.27%)d21.90(90.60%)	0.000003369	2.230896461 Hartree
122	RY(9)C6 s(0.00%)p1.00(8.51%)d10.75(91.49%)	0.000001642	1.732475941 Hartree
123	RY(10)C6 s(3.56%)p0.47(1.68%)d26.62(94.76%)	0.000002500	2.382393957 Hartree
124	RY(1)C7 s(0.12%)p99.99(92.04%)d64.02(7.83%)	0.004482135	1.273349855 Hartree
125	RY(2)C7 s(0.01%)p99.99(98.69%)d92.49(1.30%)	0.002077713	0.716244902 Hartree
126	RY(3)C7 s(0.00%)p1.00(1.57%)d62.90(98.43%)	0.000807263	1.923154134 Hartree
127	RY(4)C7 s(0.00%)p1.00(86.88%)d0.15(13.12%)	0.000293478	0.740981081 Hartree
128	RY(5)C7 s(22.94%)p0.05(1.04%)d3.31(76.02%)	0.000120325	2.124678122 Hartree
129	RY(6)C7 s(75.93%)p0.00(0.29%)d0.31(23.78%)	0.000111591	1.455344948 Hartree
130	RY(7)C7 s(93.79%)p0.00(0.44%)d0.06(5.77%)	0.000036148	3.927950665 Hartree
131	RY(8)C7 s(1.00%)p3.35(3.34%)d95.94(95.66%)	0.000006443	2.150089485 Hartree
132	RY(9)C7 s(0.00%)p1.00(11.61%)d7.62(88.39%)	0.000002452	1.687761928 Hartree
133	RY(10)C7 s(6.30%)p0.68(4.27%)d14.20(89.43%)	0.000001004	2.401598990 Hartree
134	RY(1)C8 s(0.08%)p99.99(94.86%)d59.54(5.05%)	0.004743570	1.203224084 Hartree
135	RY(2)C8 s(0.11%)p99.99(97.05%)d25.35(2.83%)	0.002627765	0.811063001 Hartree
136	RY(3)C8 s(0.00%)p1.00(97.43%)d0.03(2.57%)	0.000629646	0.637627584 Hartree
137	RY(4)C8 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000475877	1.941948253 Hartree
138	RY(5)C8 s(93.99%)p0.00(0.34%)d0.06(5.68%)	0.000247912	1.148478994 Hartree
139	RY(6)C8 s(7.19%)p0.25(1.81%)d12.66(91.00%)	0.000099178	2.320992634 Hartree
140	RY(7)C8 s(91.83%)p0.00(0.05%)d0.09(8.12%)	0.000039502	4.071937866 Hartree
141	RY(8)C8 s(0.00%)p1.00(2.54%)d38.37(97.46%)	0.000029633	1.784492733 Hartree
142	RY(9)C8 s(3.98%)p1.39(5.52%)d22.74(90.50%)	0.000008268	2.214823012 Hartree
143	RY(10)C8 s(2.90%)p0.17(0.49%)d33.31(96.61%)	0.000002327	2.373254133 Hartree
144	RY(1)C9 s(2.63%)p36.23(95.13%)d0.86(2.25%)	0.006772020	0.946190068 Hartree
145	RY(2)C9 s(0.50%)p99.99(87.22%)d24.75(12.28%)	0.003067223	1.146597412 Hartree
146	RY(3)C9 s(0.00%)p1.00(5.40%)d17.51(94.60%)	0.002260318	1.909052745 Hartree
147	RY(4)C9 s(35.01%)p0.07(2.32%)d1.79(62.67%)	0.001351630	2.097269391 Hartree
148	RY(5)C9 s(0.00%)p1.00(3.83%)d25.11(96.17%)	0.000821026	1.863022979 Hartree
149	RY(6)C9 s(10.39%)p1.26(13.07%)d7.37(76.55%)	0.000443084	2.096753061 Hartree
150	RY(7)C9 s(0.00%)p1.00(90.82%)d0.10(9.18%)	0.000200451	0.773915651 Hartree
151	RY(8)C9 s(74.42%)p0.00(0.37%)d0.34(25.21%)	0.000128871	2.255995217 Hartree
152	RY(9)C9 s(73.85%)p0.02(1.71%)d0.33(24.44%)	0.000060251	3.519731609 Hartree
153	RY(10)C9 s(3.48%)p0.06(0.20%)d27.70(96.32%)	0.000003132	2.357590116 Hartree
154	RY(1)O10 s(0.00%)p1.00(89.15%)d0.12(10.85%)	0.001287278	1.014637561 Hartree
155	RY(2)O10 s(4.44%)p19.41(86.13%)d2.13(9.43%)	0.001205986	1.245417349 Hartree
156	RY(3)O10 s(87.19%)p0.09(8.05%)d0.05(4.76%)	0.000135857	2.039794406 Hartree
157	RY(4)O10 s(5.59%)p15.66(87.52%)d1.23(6.89%)	0.000079683	1.319562099 Hartree
158	RY(5)O10 s(0.00%)p1.00(0.16%)d99.99(99.84%)	0.000019260	1.743180632 Hartree
159	RY(6)O10 s(34.10%)p0.02(0.70%)d1.91(65.20%)	0.000019956	2.813807118 Hartree
160	RY(7)O10 s(18.97%)p0.93(17.60%)d3.34(63.43%)	0.000017666	2.382441323 Hartree
161	RY(8)O10 s(48.27%)p0.01(0.24%)d1.07(51.49%)	0.000007357	3.074992627 Hartree
162	RY(9)O10 s(0.00%)p1.00(10.83%)d8.23(89.17%)	0.000003290	1.884104873 Hartree
163	RY(10)O10 s(1.50%)p0.11(0.16%)d65.46(98.33%)	0.000002769	2.376921167 Hartree
164	RY(1)H11 s(100.00%)	0.002551918	0.709752021 Hartree
165	RY(1)H12 s(100.00%)	0.001091253	0.593697176 Hartree
166	RY(1)H13 s(100.00%)	0.000767626	0.579338839 Hartree
167	RY(1)H14 s(100.00%)	0.000704542	0.581718293 Hartree
168	RY(1)H15 s(100.00%)	0.001371957	0.619223890 Hartree
169	RY(1)O16 s(4.99%)p18.99(94.78%)d0.05(0.23%)	0.001243483	1.319564832 Hartree
170	RY(2)O16 s(0.00%)p1.00(97.52%)d0.03(2.48%)	0.000637468	1.020944376 Hartree
171	RY(3)O16 s(4.75%)p18.98(90.15%)d1.07(5.10%)	0.000101890	1.012590385 Hartree
172	RY(4)O16 s(85.42%)p0.02(1.44%)d0.15(13.14%)	0.000075800	2.278644358 Hartree
173	RY(5)O16 s(34.69%)p0.07(2.34%)d1.81(62.96%)	0.000051499	2.326242100 Hartree
174	RY(6)O16 s(59.43%)p0.06(3.84%)d0.62(36.73%)	0.000043882	3.189540564 Hartree
175	RY(7)O16 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000029001	1.817062515 Hartree
176	RY(8)O16 s(4.94%)p0.41(2.03%)d18.83(93.03%)	0.000002691	2.245653892 Hartree
177	RY(9)O16 s(5.81%)p1.03(5.99%)d15.18(88.20%)	0.000001372	2.629076646 Hartree
178	RY(10)O16 s(0.00%)p1.00(2.75%)d35.32(97.25%)	0.000000934	2.004277078 Hartree
179	RY(1)H17 s(100.00%)	0.000561759	0.597494479 Hartree
180	RY(1)H18 s(100.00%)	0.001323304	0.628105116 Hartree
181	RY(1)H19 s(100.00%)	0.001323304	0.628105116 Hartree

Natural Bond Orbitals

Display Range		- / 181
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999996533	-10.253184292 Hartree
2	CR(1)O2	2	1.999998636	-19.211107463 Hartree
3	CR(1)C3	3	1.999996476	-10.325249918 Hartree
4	CR(1)C4	4	1.999997853	-10.205954316 Hartree
5	CR(1)C5	5	1.999997792	-10.198444725 Hartree
6	CR(1)C6	6	1.999997852	-10.188817171 Hartree
7	CR(1)C7	7	1.999997885	-10.201936116 Hartree
8	CR(1)C8	8	1.999997758	-10.190041695 Hartree
9	CR(1)C9	9	1.999997254	-10.264172226 Hartree
10	CR(1)O10	10	1.999998732	-19.175089272 Hartree
11	CR(1)O16	11	1.999998958	-19.141656845 Hartree
12	LP(1)O2	12	1.940022690	-0.528043662 Hartree
13	LP(2)O2	13	1.823559599	-0.341282992 Hartree
14	LP(1)O10	14	1.975190339	-0.496338146 Hartree
15	LP(2)O10	15	1.836433418	-0.310364098 Hartree
16	LP(1)O16	16	1.976996153	-0.551602922 Hartree
17	LP(2)O16	17	1.833503173	-0.260164791 Hartree
18	BD(1)C1-O2	18, 19	1.992056118	-0.741417492 Hartree
19	BD(1)C1-H17	20, 21	1.991910057	-0.514286596 Hartree
20	BD(1)C1-H18	22, 23	1.995699315	-0.510633060 Hartree
21	BD(1)C1-H19	24, 25	1.995699315	-0.510633060 Hartree
22	BD(1)O2-C3	26, 27	1.992814591	-0.811522927 Hartree
23	BD(1)C3-C4	28, 29	1.975296848	-0.600867451 Hartree
24	BD(1)C3-O16	30, 31	1.996396917	-0.921077934 Hartree
25	BD(2)C3-O16	32, 33	1.985758599	-0.382600798 Hartree
26	BD(1)C4-C5	34, 35	1.969337158	-0.583017086 Hartree
27	BD(1)C4-C9	36, 37	1.978400954	-0.609321204 Hartree
28	BD(2)C4-C9	38, 39	1.625896762	-0.255079756 Hartree
29	BD(1)C5-C6	40, 41	1.980365517	-0.588655459 Hartree
30	BD(2)C5-C6	42, 43	1.691892679	-0.247045706 Hartree
31	BD(1)C5-H15	44, 45	1.980494063	-0.481078551 Hartree
32	BD(1)C6-C7	46, 47	1.981127853	-0.582258576 Hartree
33	BD(1)C6-H14	48, 49	1.983188414	-0.483912023 Hartree
34	BD(1)C7-C8	50, 51	1.979143575	-0.592031120 Hartree
35	BD(2)C7-C8	52, 53	1.699776244	-0.250202586 Hartree
36	BD(1)C7-H13	54, 55	1.983156807	-0.489172157 Hartree
37	BD(1)C8-C9	56, 57	1.976656796	-0.598818195 Hartree
38	BD(1)C8-H12	58, 59	1.979849580	-0.483167449 Hartree
39	BD(1)C9-O10	60, 61	1.994729598	-0.804562187 Hartree
40	BD(1)O10-H11	62, 63	1.987459513	-0.693332623 Hartree
41	BD*(1)C1-O2		0.017019587	0.249261307 Hartree
42	BD*(1)C1-H17		0.007330856	0.443727492 Hartree
43	BD*(1)C1-H18		0.013404396	0.440715943 Hartree
44	BD*(1)C1-H19		0.013404396	0.440715943 Hartree
45	BD*(1)O2-C3		0.114731929	0.332402157 Hartree
46	BD*(1)C3-C4		0.061904057	0.437822086 Hartree
47	BD*(1)C3-O16		0.015412671	0.600286617 Hartree
48	BD*(2)C3-O16		0.268520721	0.005583092 Hartree
49	BD*(1)C4-C5		0.018764041	0.558444147 Hartree
50	BD*(1)C4-C9		0.036439891	0.537388396 Hartree
51	BD*(2)C4-C9		0.438629885	0.020751644 Hartree
52	BD*(1)C5-C6		0.013559785	0.599742587 Hartree
53	BD*(2)C5-C6		0.289621826	0.040201699 Hartree
54	BD*(1)C5-H15		0.014454251	0.482109438 Hartree
55	BD*(1)C6-C7		0.015479567	0.569910785 Hartree
56	BD*(1)C6-H14		0.012361047	0.473276404 Hartree
57	BD*(1)C7-C8		0.012789458	0.592179906 Hartree
58	BD*(2)C7-C8		0.304470030	0.036236502 Hartree
59	BD*(1)C7-H13		0.012128130	0.468543172 Hartree
60	BD*(1)C8-C9		0.023300608	0.553716357 Hartree
61	BD*(1)C8-H12		0.011889271	0.472793794 Hartree
62	BD*(1)C9-O10		0.019972807	0.375178064 Hartree
63	BD*(1)O10-H11		0.037845410	0.432711279 Hartree
64	RY(1)C1	64	0.003185054	0.872489896 Hartree
65	RY(2)C1	65	0.001409959	0.641581062 Hartree
66	RY(3)C1	66	0.001107527	1.778084821 Hartree
67	RY(4)C1	67	0.000467444	1.908536292 Hartree
68	RY(5)C1	68	0.000145610	1.607126080 Hartree
69	RY(6)C1	69	0.000104733	0.802090605 Hartree
70	RY(7)C1	70	0.000009431	2.946780543 Hartree
71	RY(8)C1	71	0.000002823	1.891203580 Hartree
72	RY(9)C1	72	0.000001177	1.586558519 Hartree
73	RY(10)C1	73	0.000000789	3.233354562 Hartree
74	RY(1)O2	74	0.001662635	1.412448064 Hartree
75	RY(2)O2	75	0.001567230	1.039570066 Hartree
76	RY(3)O2	76	0.000612005	2.028737863 Hartree
77	RY(4)O2	77	0.000306219	1.910455653 Hartree
78	RY(5)O2	78	0.000149560	2.009842637 Hartree
79	RY(6)O2	79	0.000135671	1.911044763 Hartree
80	RY(7)O2	80	0.000056735	2.131857108 Hartree
81	RY(8)O2	81	0.000016593	3.091880400 Hartree
82	RY(9)O2	82	0.000014141	1.832083370 Hartree
83	RY(10)O2	83	0.000010202	2.871214305 Hartree
84	RY(1)C3	84	0.019459016	0.827403678 Hartree
85	RY(2)C3	85	0.007719845	1.407327031 Hartree
86	RY(3)C3	86	0.003443198	2.074000017 Hartree
87	RY(4)C3	87	0.003207027	2.087686189 Hartree
88	RY(5)C3	88	0.001147049	1.763614076 Hartree
89	RY(6)C3	89	0.000852453	2.280756839 Hartree
90	RY(7)C3	90	0.000517555	2.681300027 Hartree
91	RY(8)C3	91	0.000290793	0.786017545 Hartree
92	RY(9)C3	92	0.000249038	2.257328399 Hartree
93	RY(10)C3	93	0.000013675	2.315945240 Hartree
94	RY(1)C4	94	0.005187068	1.196713883 Hartree
95	RY(2)C4	95	0.004057458	1.443585494 Hartree
96	RY(3)C4	96	0.000825685	1.001977748 Hartree
97	RY(4)C4	97	0.000685970	1.289582581 Hartree
98	RY(5)C4	98	0.000579421	1.665836665 Hartree
99	RY(6)C4	99	0.000222679	1.854311226 Hartree
100	RY(7)C4	100	0.000157642	2.466783233 Hartree
101	RY(8)C4	101	0.000092041	3.319378531 Hartree
102	RY(9)C4	102	0.000047615	2.972349917 Hartree
103	RY(10)C4	103	0.000001139	2.424771401 Hartree
104	RY(1)C5	104	0.005114848	1.247758931 Hartree
105	RY(2)C5	105	0.002616252	0.817187034 Hartree
106	RY(3)C5	106	0.000870941	1.616554480 Hartree
107	RY(4)C5	107	0.000375960	1.007647502 Hartree
108	RY(5)C5	108	0.000210901	1.190804289 Hartree
109	RY(6)C5	109	0.000097128	2.322657930 Hartree
110	RY(7)C5	110	0.000033853	3.556183674 Hartree
111	RY(8)C5	111	0.000029465	2.759118279 Hartree
112	RY(9)C5	112	0.000011852	1.740098401 Hartree
113	RY(10)C5	113	0.000003303	2.363312811 Hartree
114	RY(1)C6	114	0.004627336	1.253548297 Hartree
115	RY(2)C6	115	0.002078893	0.720258794 Hartree
116	RY(3)C6	116	0.000615817	0.837905967 Hartree
117	RY(4)C6	117	0.000498655	1.802275758 Hartree
118	RY(5)C6	118	0.000114608	2.367269995 Hartree
119	RY(6)C6	119	0.000091856	1.317431351 Hartree
120	RY(7)C6	120	0.000042901	3.821456830 Hartree
121	RY(8)C6	121	0.000003369	2.230896461 Hartree
122	RY(9)C6	122	0.000001642	1.732475941 Hartree
123	RY(10)C6	123	0.000002500	2.382393957 Hartree
124	RY(1)C7	124	0.004482135	1.273349855 Hartree
125	RY(2)C7	125	0.002077713	0.716244902 Hartree
126	RY(3)C7	126	0.000807263	1.923154134 Hartree
127	RY(4)C7	127	0.000293478	0.740981081 Hartree
128	RY(5)C7	128	0.000120325	2.124678122 Hartree
129	RY(6)C7	129	0.000111591	1.455344948 Hartree
130	RY(7)C7	130	0.000036148	3.927950665 Hartree
131	RY(8)C7	131	0.000006443	2.150089485 Hartree
132	RY(9)C7	132	0.000002452	1.687761928 Hartree
133	RY(10)C7	133	0.000001004	2.401598990 Hartree
134	RY(1)C8	134	0.004743570	1.203224084 Hartree
135	RY(2)C8	135	0.002627765	0.811063001 Hartree
136	RY(3)C8	136	0.000629646	0.637627584 Hartree
137	RY(4)C8	137	0.000475877	1.941948253 Hartree
138	RY(5)C8	138	0.000247912	1.148478994 Hartree
139	RY(6)C8	139	0.000099178	2.320992634 Hartree
140	RY(7)C8	140	0.000039502	4.071937866 Hartree
141	RY(8)C8	141	0.000029633	1.784492733 Hartree
142	RY(9)C8	142	0.000008268	2.214823012 Hartree
143	RY(10)C8	143	0.000002327	2.373254133 Hartree
144	RY(1)C9	144	0.006772020	0.946190068 Hartree
145	RY(2)C9	145	0.003067223	1.146597412 Hartree
146	RY(3)C9	146	0.002260318	1.909052745 Hartree
147	RY(4)C9	147	0.001351630	2.097269391 Hartree
148	RY(5)C9	148	0.000821026	1.863022979 Hartree
149	RY(6)C9	149	0.000443084	2.096753061 Hartree
150	RY(7)C9	150	0.000200451	0.773915651 Hartree
151	RY(8)C9	151	0.000128871	2.255995217 Hartree
152	RY(9)C9	152	0.000060251	3.519731609 Hartree
153	RY(10)C9	153	0.000003132	2.357590116 Hartree
154	RY(1)O10	154	0.001287278	1.014637561 Hartree
155	RY(2)O10	155	0.001205986	1.245417349 Hartree
156	RY(3)O10	156	0.000135857	2.039794406 Hartree
157	RY(4)O10	157	0.000079683	1.319562099 Hartree
158	RY(5)O10	158	0.000019260	1.743180632 Hartree
159	RY(6)O10	159	0.000019956	2.813807118 Hartree
160	RY(7)O10	160	0.000017666	2.382441323 Hartree
161	RY(8)O10	161	0.000007357	3.074992627 Hartree
162	RY(9)O10	162	0.000003290	1.884104873 Hartree
163	RY(10)O10	163	0.000002769	2.376921167 Hartree
164	RY(1)H11	164	0.002551918	0.709752021 Hartree
165	RY(1)H12	165	0.001091253	0.593697176 Hartree
166	RY(1)H13	166	0.000767626	0.579338839 Hartree
167	RY(1)H14	167	0.000704542	0.581718293 Hartree
168	RY(1)H15	168	0.001371957	0.619223890 Hartree
169	RY(1)O16	169	0.001243483	1.319564832 Hartree
170	RY(2)O16	170	0.000637468	1.020944376 Hartree
171	RY(3)O16	171	0.000101890	1.012590385 Hartree
172	RY(4)O16	172	0.000075800	2.278644358 Hartree
173	RY(5)O16	173	0.000051499	2.326242100 Hartree
174	RY(6)O16	174	0.000043882	3.189540564 Hartree
175	RY(7)O16	175	0.000029001	1.817062515 Hartree
176	RY(8)O16	176	0.000002691	2.245653892 Hartree
177	RY(9)O16	177	0.000001372	2.629076646 Hartree
178	RY(10)O16	178	0.000000934	2.004277078 Hartree
179	RY(1)H17	179	0.000561759	0.597494479 Hartree
180	RY(1)H18	180	0.001323304	0.628105116 Hartree
181	RY(1)H19	181	0.001323304	0.628105116 Hartree

Quote

It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington

WebMO Job Summary

104230: C8H8O3, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote