WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₈H₈O₂
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-460.128736732 Hartree
Dipole Moment	1.8645 Debye
Server	batch (105928)
CPU time	147.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.5173943	0.11732764471
b	0.8386536	0.02797447293
c	0.6800972	0.02268560072

Partial Charges

Atom	Symbol	Charge
1	C	-0.215822
2	O	-0.467502
3	C	0.589140
4	C	0.051248
5	C	-0.151858
6	C	-0.138413
7	C	-0.117112
8	C	-0.136954
9	C	-0.158103
10	H	0.156072
11	H	0.136233
12	H	0.136804
13	H	0.137891
14	H	0.163253
15	O	-0.491000
16	H	0.163208
17	H	0.171458
18	H	0.171458

Molecular Orbitals

Display Range		- / 166
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.19140 Hartree
2	-	2	-19.13180 Hartree
3	-	2	-10.31306 Hartree
4	-	2	-10.23989 Hartree
5	-	2	-10.20473 Hartree
6	-	2	-10.20138 Hartree
7	-	2	-10.19962 Hartree
8	-	2	-10.19762 Hartree
9	-	2	-10.19735 Hartree
10	-	2	-10.19678 Hartree
11	-	2	-1.09931 Hartree
12	-	2	-1.00962 Hartree
13	-	2	-0.86188 Hartree
14	-	2	-0.77283 Hartree
15	-	2	-0.75197 Hartree
16	-	2	-0.72011 Hartree
17	-	2	-0.62972 Hartree
18	-	2	-0.61008 Hartree
19	-	2	-0.56513 Hartree
20	-	2	-0.53578 Hartree
21	-	2	-0.48953 Hartree
22	-	2	-0.47944 Hartree
23	-	2	-0.47271 Hartree
24	-	2	-0.45155 Hartree
25	-	2	-0.44053 Hartree
26	-	2	-0.42773 Hartree
27	-	2	-0.41660 Hartree
28	-	2	-0.40308 Hartree
29	-	2	-0.36455 Hartree
30	-	2	-0.36229 Hartree
31	-	2	-0.35738 Hartree
32	-	2	-0.34565 Hartree
33	-	2	-0.30045 Hartree
34	-	2	-0.27200 Hartree
35	-	2	-0.25835 Hartree
36	-	2	-0.25709 Hartree
37	-	0	-0.04346 Hartree
38	-	0	-0.00599 Hartree
39	-	0	0.06001 Hartree
40	-	0	0.09105 Hartree
41	-	0	0.11567 Hartree
42	-	0	0.12946 Hartree
43	-	0	0.14176 Hartree
44	-	0	0.15720 Hartree
45	-	0	0.16107 Hartree
46	-	0	0.16405 Hartree
47	-	0	0.18207 Hartree
48	-	0	0.18372 Hartree
49	-	0	0.19293 Hartree
50	-	0	0.25656 Hartree
51	-	0	0.28344 Hartree
52	-	0	0.29502 Hartree
53	-	0	0.30227 Hartree
54	-	0	0.30702 Hartree
55	-	0	0.37281 Hartree
56	-	0	0.37693 Hartree
57	-	0	0.48472 Hartree
58	-	0	0.50590 Hartree
59	-	0	0.51021 Hartree
60	-	0	0.53295 Hartree
61	-	0	0.53338 Hartree
62	-	0	0.55085 Hartree
63	-	0	0.56078 Hartree
64	-	0	0.56894 Hartree
65	-	0	0.58632 Hartree
66	-	0	0.59099 Hartree
67	-	0	0.59129 Hartree
68	-	0	0.59964 Hartree
69	-	0	0.60884 Hartree
70	-	0	0.61876 Hartree
71	-	0	0.64242 Hartree
72	-	0	0.65441 Hartree
73	-	0	0.67391 Hartree
74	-	0	0.70856 Hartree
75	-	0	0.71906 Hartree
76	-	0	0.76912 Hartree
77	-	0	0.77971 Hartree
78	-	0	0.81888 Hartree
79	-	0	0.82825 Hartree
80	-	0	0.83303 Hartree
81	-	0	0.84398 Hartree
82	-	0	0.85005 Hartree
83	-	0	0.85497 Hartree
84	-	0	0.87058 Hartree
85	-	0	0.91160 Hartree
86	-	0	0.91907 Hartree
87	-	0	0.93839 Hartree
88	-	0	0.95754 Hartree
89	-	0	0.98447 Hartree
90	-	0	0.98624 Hartree
91	-	0	0.98774 Hartree
92	-	0	1.06890 Hartree
93	-	0	1.07671 Hartree
94	-	0	1.08852 Hartree
95	-	0	1.10453 Hartree
96	-	0	1.12907 Hartree
97	-	0	1.17980 Hartree
98	-	0	1.24757 Hartree
99	-	0	1.26381 Hartree
100	-	0	1.28489 Hartree
101	-	0	1.30461 Hartree
102	-	0	1.32788 Hartree
103	-	0	1.36845 Hartree
104	-	0	1.38976 Hartree
105	-	0	1.42486 Hartree
106	-	0	1.44760 Hartree
107	-	0	1.45995 Hartree
108	-	0	1.47365 Hartree
109	-	0	1.48471 Hartree
110	-	0	1.50291 Hartree
111	-	0	1.51782 Hartree
112	-	0	1.63355 Hartree
113	-	0	1.67174 Hartree
114	-	0	1.70610 Hartree
115	-	0	1.76127 Hartree
116	-	0	1.78075 Hartree
117	-	0	1.80996 Hartree
118	-	0	1.86287 Hartree
119	-	0	1.88795 Hartree
120	-	0	1.88918 Hartree
121	-	0	1.91338 Hartree
122	-	0	1.94381 Hartree
123	-	0	1.98100 Hartree
124	-	0	2.00352 Hartree
125	-	0	2.02881 Hartree
126	-	0	2.05296 Hartree
127	-	0	2.06594 Hartree
128	-	0	2.09218 Hartree
129	-	0	2.11079 Hartree
130	-	0	2.13977 Hartree
131	-	0	2.15140 Hartree
132	-	0	2.15148 Hartree
133	-	0	2.15833 Hartree
134	-	0	2.26068 Hartree
135	-	0	2.28524 Hartree
136	-	0	2.28661 Hartree
137	-	0	2.30157 Hartree
138	-	0	2.32412 Hartree
139	-	0	2.38597 Hartree
140	-	0	2.46669 Hartree
141	-	0	2.49271 Hartree
142	-	0	2.55564 Hartree
143	-	0	2.59506 Hartree
144	-	0	2.62122 Hartree
145	-	0	2.62751 Hartree
146	-	0	2.70158 Hartree
147	-	0	2.71251 Hartree
148	-	0	2.73515 Hartree
149	-	0	2.74636 Hartree
150	-	0	2.78479 Hartree
151	-	0	2.84615 Hartree
152	-	0	2.93022 Hartree
153	-	0	2.98001 Hartree
154	-	0	3.13067 Hartree
155	-	0	3.19530 Hartree
156	-	0	3.42714 Hartree
157	-	0	3.96940 Hartree
158	-	0	4.07887 Hartree
159	-	0	4.10857 Hartree
160	-	0	4.11154 Hartree
161	-	0	4.24731 Hartree
162	-	0	4.28465 Hartree
163	-	0	4.31290 Hartree
164	-	0	4.40644 Hartree
165	-	0	4.51618 Hartree
166	-	0	4.71230 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.31946
2	O	-0.55348
3	C	0.81604
4	C	-0.17265
5	C	-0.18821
6	C	-0.24008
7	C	-0.21621
8	C	-0.24103
9	C	-0.19663
10	H	0.25714
11	H	0.24292
12	H	0.24252
13	H	0.24414
14	H	0.26138
15	O	-0.59961
16	H	0.22240
17	H	0.22041
18	H	0.22041

Natural Atomic Orbitals

Display Range		- / 166
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996615	-10.239873215 Hartree
2	C1 Val(2s)	1.112307536	-0.222715103 Hartree
3	C1 Ryd(3s)	0.001214803	1.153935565 Hartree
4	C1 Ryd(4s)	0.000028317	4.219333131 Hartree
5	C1 Val(2p)	1.078163329	-0.080903157 Hartree
6	C1 Ryd(3p)	0.002813422	0.600789854 Hartree
7	C1 Val(2p)	0.875348415	-0.071880564 Hartree
8	C1 Ryd(3p)	0.002905022	0.659612707 Hartree
9	C1 Val(2p)	1.239773079	-0.100778122 Hartree
10	C1 Ryd(3p)	0.000217293	0.586054223 Hartree
11	C1 Ryd(3d)	0.002124819	2.235544415 Hartree
12	C1 Ryd(3d)	0.001825272	2.155082608 Hartree
13	C1 Ryd(3d)	0.000552051	1.783130920 Hartree
14	C1 Ryd(3d)	0.000824556	1.955542677 Hartree
15	C1 Ryd(3d)	0.001362279	2.091044395 Hartree
16	O2 Cor(1s)	1.999998739	-19.191369721 Hartree
17	O2 Val(2s)	1.624097491	-0.724492407 Hartree
18	O2 Ryd(3s)	0.001084856	2.008913760 Hartree
19	O2 Ryd(4s)	0.000086256	3.828429939 Hartree
20	O2 Val(2p)	1.737100479	-0.329781936 Hartree
21	O2 Ryd(3p)	0.001433107	1.255909601 Hartree
22	O2 Val(2p)	1.385927546	-0.295410335 Hartree
23	O2 Ryd(3p)	0.000932600	1.418697666 Hartree
24	O2 Val(2p)	1.793262384	-0.317320192 Hartree
25	O2 Ryd(3p)	0.001615580	1.053655702 Hartree
26	O2 Ryd(3d)	0.002582641	2.538685016 Hartree
27	O2 Ryd(3d)	0.001975756	1.857994296 Hartree
28	O2 Ryd(3d)	0.000335933	1.937875316 Hartree
29	O2 Ryd(3d)	0.001619407	2.178218456 Hartree
30	O2 Ryd(3d)	0.001431402	2.144697872 Hartree
31	C3 Cor(1s)	1.999996554	-10.313030854 Hartree
32	C3 Val(2s)	0.768417375	-0.085098007 Hartree
33	C3 Ryd(3s)	0.003398800	1.542247657 Hartree
34	C3 Ryd(4s)	0.000406816	3.119254696 Hartree
35	C3 Val(2p)	0.772750244	0.062887384 Hartree
36	C3 Ryd(3p)	0.021007772	0.849416281 Hartree
37	C3 Val(2p)	0.813887876	0.002901243 Hartree
38	C3 Ryd(3p)	0.006982247	0.873135560 Hartree
39	C3 Val(2p)	0.785372158	-0.121748059 Hartree
40	C3 Ryd(3p)	0.000786647	0.593143196 Hartree
41	C3 Ryd(3d)	0.004405535	2.621226172 Hartree
42	C3 Ryd(3d)	0.002546576	2.142570720 Hartree
43	C3 Ryd(3d)	0.001328002	1.947107572 Hartree
44	C3 Ryd(3d)	0.002224007	2.519199617 Hartree
45	C3 Ryd(3d)	0.000450321	2.376385821 Hartree
46	C4 Cor(1s)	1.999997973	-10.204688992 Hartree
47	C4 Val(2s)	0.912547470	-0.076814524 Hartree
48	C4 Ryd(3s)	0.000746189	1.089039471 Hartree
49	C4 Ryd(4s)	0.000076522	4.246914541 Hartree
50	C4 Val(2p)	1.101493273	-0.026525757 Hartree
51	C4 Ryd(3p)	0.004992792	1.177445320 Hartree
52	C4 Val(2p)	1.095073267	-0.035451316 Hartree
53	C4 Ryd(3p)	0.005341530	1.187002671 Hartree
54	C4 Val(2p)	1.048742009	-0.109157018 Hartree
55	C4 Ryd(3p)	0.000572271	0.698598213 Hartree
56	C4 Ryd(3d)	0.000987055	2.481547057 Hartree
57	C4 Ryd(3d)	0.000507151	1.925654342 Hartree
58	C4 Ryd(3d)	0.000379889	1.902492386 Hartree
59	C4 Ryd(3d)	0.000687785	2.496191418 Hartree
60	C4 Ryd(3d)	0.000508074	2.324752961 Hartree
61	C5 Cor(1s)	1.999997819	-10.197116552 Hartree
62	C5 Val(2s)	0.960695453	-0.086492398 Hartree
63	C5 Ryd(3s)	0.000539954	1.240667605 Hartree
64	C5 Ryd(4s)	0.000065682	4.074667271 Hartree
65	C5 Val(2p)	1.213461916	-0.050218212 Hartree
66	C5 Ryd(3p)	0.005550132	1.154520285 Hartree
67	C5 Val(2p)	1.051732836	0.003372488 Hartree
68	C5 Ryd(3p)	0.003504606	0.746342403 Hartree
69	C5 Val(2p)	0.948709140	-0.103520637 Hartree
70	C5 Ryd(3p)	0.000526554	0.623665145 Hartree
71	C5 Ryd(3d)	0.000782425	2.403785155 Hartree
72	C5 Ryd(3d)	0.000368955	1.801057196 Hartree
73	C5 Ryd(3d)	0.000509077	1.937271718 Hartree
74	C5 Ryd(3d)	0.001033700	2.371630153 Hartree
75	C5 Ryd(3d)	0.000729662	2.259913145 Hartree
76	C6 Cor(1s)	1.999997885	-10.197004552 Hartree
77	C6 Val(2s)	0.965890548	-0.096370337 Hartree
78	C6 Ryd(3s)	0.000473701	1.249633241 Hartree
79	C6 Ryd(4s)	0.000064555	4.029577958 Hartree
80	C6 Val(2p)	1.084904111	-0.010305836 Hartree
81	C6 Ryd(3p)	0.003941294	0.774364250 Hartree
82	C6 Val(2p)	1.177064660	-0.041468492 Hartree
83	C6 Ryd(3p)	0.004844642	1.037009639 Hartree
84	C6 Val(2p)	0.998808550	-0.106760920 Hartree
85	C6 Ryd(3p)	0.000646235	0.618002241 Hartree
86	C6 Ryd(3d)	0.000937134	2.366606982 Hartree
87	C6 Ryd(3d)	0.000472189	1.916084296 Hartree
88	C6 Ryd(3d)	0.000389329	1.819935124 Hartree
89	C6 Ryd(3d)	0.000910323	2.366581229 Hartree
90	C6 Ryd(3d)	0.000736473	2.247819776 Hartree
91	C7 Cor(1s)	1.999997904	-10.201321622 Hartree
92	C7 Val(2s)	0.969609823	-0.101328982 Hartree
93	C7 Ryd(3s)	0.000424856	1.243650056 Hartree
94	C7 Ryd(4s)	0.000056941	4.025375226 Hartree
95	C7 Val(2p)	1.108466920	-0.019803507 Hartree
96	C7 Ryd(3p)	0.004156327	0.831792424 Hartree
97	C7 Val(2p)	1.153297432	-0.036308043 Hartree
98	C7 Ryd(3p)	0.004534861	0.969416580 Hartree
99	C7 Val(2p)	0.971511333	-0.107961316 Hartree
100	C7 Ryd(3p)	0.000658319	0.616512476 Hartree
101	C7 Ryd(3d)	0.001054228	2.347556446 Hartree
102	C7 Ryd(3d)	0.000478094	1.886945832 Hartree
103	C7 Ryd(3d)	0.000410684	1.838428051 Hartree
104	C7 Ryd(3d)	0.000810732	2.370411528 Hartree
105	C7 Ryd(3d)	0.000745581	2.233227840 Hartree
106	C8 Cor(1s)	1.999997894	-10.197657862 Hartree
107	C8 Val(2s)	0.965877177	-0.097603099 Hartree
108	C8 Ryd(3s)	0.000477231	1.228588341 Hartree
109	C8 Ryd(4s)	0.000065282	4.051831734 Hartree
110	C8 Val(2p)	1.198871655	-0.050979465 Hartree
111	C8 Ryd(3p)	0.005266352	1.105810913 Hartree
112	C8 Val(2p)	1.062128094	-0.002267635 Hartree
113	C8 Ryd(3p)	0.003688651	0.700620306 Hartree
114	C8 Val(2p)	1.000556099	-0.107606743 Hartree
115	C8 Ryd(3p)	0.000660550	0.617266773 Hartree
116	C8 Ryd(3d)	0.000801890	2.379499508 Hartree
117	C8 Ryd(3d)	0.000354860	1.792473093 Hartree
118	C8 Ryd(3d)	0.000500440	1.939895021 Hartree
119	C8 Ryd(3d)	0.001045804	2.350333882 Hartree
120	C8 Ryd(3d)	0.000738514	2.244698021 Hartree
121	C9 Cor(1s)	1.999997832	-10.199570512 Hartree
122	C9 Val(2s)	0.958880483	-0.088238434 Hartree
123	C9 Ryd(3s)	0.000460791	1.287494846 Hartree
124	C9 Ryd(4s)	0.000065256	4.029830785 Hartree
125	C9 Val(2p)	1.077144440	-0.006625843 Hartree
126	C9 Ryd(3p)	0.003667456	0.782436022 Hartree
127	C9 Val(2p)	1.188055428	-0.045151971 Hartree
128	C9 Ryd(3p)	0.004774043	1.110142738 Hartree
129	C9 Val(2p)	0.959567673	-0.106228993 Hartree
130	C9 Ryd(3p)	0.000596765	0.622819665 Hartree
131	C9 Ryd(3d)	0.000858944	2.403254531 Hartree
132	C9 Ryd(3d)	0.000471160	1.916751695 Hartree
133	C9 Ryd(3d)	0.000401570	1.819756884 Hartree
134	C9 Ryd(3d)	0.000960154	2.371183951 Hartree
135	C9 Ryd(3d)	0.000732559	2.261224796 Hartree
136	H10 Val(1s)	0.741911845	0.112927900 Hartree
137	H10 Ryd(2s)	0.000952143	0.612184956 Hartree
138	H11 Val(1s)	0.756310725	0.100776281 Hartree
139	H11 Ryd(2s)	0.000772014	0.578984428 Hartree
140	H12 Val(1s)	0.756691469	0.099630230 Hartree
141	H12 Ryd(2s)	0.000783733	0.576635132 Hartree
142	H13 Val(1s)	0.755090621	0.102973944 Hartree
143	H13 Ryd(2s)	0.000768640	0.579139523 Hartree
144	H14 Val(1s)	0.737219556	0.119464090 Hartree
145	H14 Ryd(2s)	0.001396750	0.614473532 Hartree
146	O15 Cor(1s)	1.999998967	-19.131636455 Hartree
147	O15 Val(2s)	1.703380046	-0.659795161 Hartree
148	O15 Ryd(3s)	0.000282137	2.046762340 Hartree
149	O15 Ryd(4s)	0.000071681	3.700595395 Hartree
150	O15 Val(2p)	1.587221867	-0.273348857 Hartree
151	O15 Ryd(3p)	0.000264103	1.376602447 Hartree
152	O15 Val(2p)	1.840009885	-0.248645665 Hartree
153	O15 Ryd(3p)	0.001439666	1.221593702 Hartree
154	O15 Val(2p)	1.452664287	-0.238587681 Hartree
155	O15 Ryd(3p)	0.000645472	1.039819717 Hartree
156	O15 Ryd(3d)	0.004061580	2.160953381 Hartree
157	O15 Ryd(3d)	0.004157879	2.004688074 Hartree
158	O15 Ryd(3d)	0.000044801	1.824493557 Hartree
159	O15 Ryd(3d)	0.004106722	2.440978162 Hartree
160	O15 Ryd(3d)	0.001258491	2.087717243 Hartree
161	H16 Val(1s)	0.777033026	0.085864228 Hartree
162	H16 Ryd(2s)	0.000562493	0.606342990 Hartree
163	H17 Val(1s)	0.778098764	0.084236253 Hartree
164	H17 Ryd(2s)	0.001489041	0.642392422 Hartree
165	H18 Val(1s)	0.778098764	0.084236253 Hartree
166	H18 Ryd(2s)	0.001489041	0.642392422 Hartree

Natural Hybrid Orbitals

Display Range		- / 166
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996615	-10.239873215 Hartree
2	CR(1)O2 s(100.00%)	1.999998739	-19.191369721 Hartree
3	CR(1)C3 s(100.00%)	1.999996554	-10.313030854 Hartree
4	CR(1)C4 s(100.00%)	1.999997973	-10.204688992 Hartree
5	CR(1)C5 s(100.00%)	1.999997819	-10.197116552 Hartree
6	CR(1)C6 s(100.00%)	1.999997885	-10.197004552 Hartree
7	CR(1)C7 s(100.00%)	1.999997904	-10.201321622 Hartree
8	CR(1)C8 s(100.00%)	1.999997894	-10.197657862 Hartree
9	CR(1)C9 s(100.00%)	1.999997832	-10.199570512 Hartree
10	CR(1)O15 s(100.00%)	1.999998967	-19.131636455 Hartree
11	LP(1)O2 s(39.45%)p1.53(60.48%)d0.00(0.08%)	1.964604963	-0.497499269 Hartree
12	LP(2)O2 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.795370816	-0.318352585 Hartree
13	LP(1)O15 s(58.53%)p0.71(41.42%)d0.00(0.05%)	1.977325878	-0.543594225 Hartree
14	LP(2)O15 s(0.01%)p1.00(99.78%)d0.00(0.22%)	1.845115631	-0.250932191 Hartree
15	BD(1)C1(O2) 1s(19.36%)p4.15(80.40%)d0.01(0.25%)	0.625926670	-0.040834403 Hartree
16	BD(1)O2(C1) 2s(27.77%)p2.60(72.11%)d0.00(0.12%)	1.379539303	-0.414915347 Hartree
17	BD(1)C1(H16) 1s(26.33%)p2.79(73.56%)d0.00(0.10%)	1.223011524	-0.130567828 Hartree
18	BD(1)H16(C1) 16s(100.00%)	0.777032240	0.086446144 Hartree
19	BD(1)C1(H17) 1s(27.19%)p2.67(72.72%)d0.00(0.10%)	1.232054044	-0.136417914 Hartree
20	BD(1)H17(C1) 17s(100.00%)	0.778089031	0.086284701 Hartree
21	BD(1)C1(H18) 1s(27.19%)p2.67(72.72%)d0.00(0.10%)	1.232054044	-0.136417914 Hartree
22	BD(1)H18(C1) 18s(100.00%)	0.778089031	0.086284701 Hartree
23	BD(1)O2(C3) 2s(32.74%)p2.05(67.12%)d0.00(0.14%)	1.409051166	-0.434006830 Hartree
24	BD(1)C3(O2) 3s(27.15%)p2.67(72.61%)d0.01(0.24%)	0.686889799	-0.002772335 Hartree
25	BD(1)C3(C4) 3s(38.86%)p1.57(61.08%)d0.00(0.06%)	0.978178308	-0.064585855 Hartree
26	BD(1)C4(C3) 4s(29.90%)p2.34(70.04%)d0.00(0.06%)	1.062674142	-0.087395886 Hartree
27	BD(1)C3(O15) 3s(33.94%)p1.94(65.90%)d0.00(0.16%)	0.695947394	0.084196092 Hartree
28	BD(1)O15(C3) 15s(41.43%)p1.41(58.24%)d0.01(0.33%)	1.318072186	-0.384843050 Hartree
29	BD(2)C3(O15) 3s(0.00%)p1.00(99.74%)d0.00(0.26%)	0.785411468	-0.117612150 Hartree
30	BD(2)O15(C3) 15s(0.00%)p1.00(99.71%)d0.00(0.29%)	1.456840269	-0.239097888 Hartree
31	BD(1)C4(C5) 4s(34.63%)p1.89(65.32%)d0.00(0.05%)	1.023329874	-0.020545941 Hartree
32	BD(1)C5(C4) 5s(34.70%)p1.88(65.23%)d0.00(0.07%)	0.971161561	0.005674214 Hartree
33	BD(1)C4(C9) 4s(35.41%)p1.82(64.54%)d0.00(0.04%)	1.025183087	-0.023019401 Hartree
34	BD(1)C9(C4) 9s(34.81%)p1.87(65.12%)d0.00(0.07%)	0.973518692	0.003461501 Hartree
35	BD(2)C4(C9) 4s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.048701586	-0.109206218 Hartree
36	BD(2)C9(C4) 9s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.959835179	-0.105871291 Hartree
37	BD(1)C5(C6) 5s(35.78%)p1.79(64.16%)d0.00(0.06%)	0.999850744	-0.001777272 Hartree
38	BD(1)C6(C5) 6s(35.49%)p1.82(64.45%)d0.00(0.06%)	0.994348884	-0.000952598 Hartree
39	BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.949014189	-0.103469150 Hartree
40	BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.999358110	-0.107721637 Hartree
41	BD(1)C5(H14) 5s(29.44%)p2.39(70.49%)d0.00(0.07%)	1.259015967	-0.121374223 Hartree
42	BD(1)H14(C5) 14s(100.00%)	0.737213864	0.120962885 Hartree
43	BD(1)C6(C7) 6s(35.28%)p1.83(64.66%)d0.00(0.06%)	0.997682929	-0.007005421 Hartree
44	BD(1)C7(C6) 7s(35.46%)p1.82(64.48%)d0.00(0.06%)	0.999006265	-0.007709912 Hartree
45	BD(1)C6(H13) 6s(29.15%)p2.43(70.78%)d0.00(0.07%)	1.240810153	-0.122371737 Hartree
46	BD(1)H13(C6) 13s(100.00%)	0.755089573	0.103605268 Hartree
47	BD(1)C7(C8) 7s(35.45%)p1.82(64.48%)d0.00(0.06%)	0.998152712	-0.007506464 Hartree
48	BD(1)C8(C7) 8s(35.33%)p1.83(64.60%)d0.00(0.06%)	0.998492632	-0.007759251 Hartree
49	BD(2)C7(C8) 7s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.972017485	-0.108810507 Hartree
50	BD(2)C8(C7) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.001080942	-0.108486423 Hartree
51	BD(1)C7(H12) 7s(29.01%)p2.44(70.92%)d0.00(0.08%)	1.239330680	-0.124422859 Hartree
52	BD(1)H12(C7) 12s(100.00%)	0.756690426	0.100259609 Hartree
53	BD(1)C8(C9) 8s(35.47%)p1.82(64.47%)d0.00(0.07%)	0.993627057	-0.002490063 Hartree
54	BD(1)C9(C8) 9s(35.78%)p1.79(64.16%)d0.00(0.06%)	1.001172838	-0.003848091 Hartree
55	BD(1)C8(H11) 8s(29.12%)p2.43(70.81%)d0.00(0.07%)	1.239607619	-0.123033262 Hartree
56	BD(1)H11(C8) 11s(100.00%)	0.756309762	0.101380522 Hartree
57	BD(1)C9(H10) 9s(29.32%)p2.41(70.60%)d0.00(0.07%)	1.253570456	-0.123904520 Hartree
58	BD(1)H10(C9) 10s(100.00%)	0.741909256	0.113937596 Hartree
59	RY(1)C1 s(12.72%)p6.06(77.05%)d0.80(10.23%)	0.003101472	0.919539213 Hartree
60	RY(2)C1 s(4.79%)p19.20(91.93%)d0.69(3.28%)	0.001439703	0.677097295 Hartree
61	RY(3)C1 s(0.00%)p1.00(8.95%)d10.17(91.05%)	0.001100292	1.886241716 Hartree
62	RY(4)C1 s(6.02%)p2.28(13.72%)d13.33(80.26%)	0.000518389	1.868593799 Hartree
63	RY(5)C1 s(45.54%)p0.00(0.11%)d1.19(54.34%)	0.000136283	1.609394230 Hartree
64	RY(6)C1 s(0.00%)p1.00(87.04%)d0.15(12.96%)	0.000106771	0.728354168 Hartree
65	RY(7)C1 s(46.82%)p0.03(1.35%)d1.11(51.83%)	0.000008010	3.081390769 Hartree
66	RY(8)C1 s(0.00%)p1.00(4.13%)d23.21(95.87%)	0.000002240	1.903996263 Hartree
67	RY(9)C1 s(42.25%)p0.37(15.73%)d0.99(42.03%)	0.000000643	1.844319209 Hartree
68	RY(10)C1 s(41.79%)p0.01(0.59%)d1.38(57.62%)	0.000000111	2.889104946 Hartree
69	RY(1)O2 s(40.19%)p1.24(49.81%)d0.25(10.01%)	0.002001637	1.259806362 Hartree
70	RY(2)O2 s(0.00%)p1.00(94.82%)d0.05(5.18%)	0.001694538	1.060221266 Hartree
71	RY(3)O2 s(20.25%)p3.01(61.02%)d0.93(18.74%)	0.000700354	1.987292694 Hartree
72	RY(4)O2 s(43.83%)p0.86(37.57%)d0.42(18.60%)	0.000312720	1.981908679 Hartree
73	RY(5)O2 s(0.00%)p1.00(1.29%)d76.74(98.71%)	0.000110456	1.926944930 Hartree
74	RY(6)O2 s(10.72%)p1.24(13.27%)d7.09(76.01%)	0.000042087	2.192800407 Hartree
75	RY(7)O2 s(35.18%)p0.23(8.14%)d1.61(56.67%)	0.000023678	2.952698474 Hartree
76	RY(8)O2 s(0.00%)p1.00(4.01%)d23.91(95.99%)	0.000013843	1.863391511 Hartree
77	RY(9)O2 s(23.18%)p0.68(15.74%)d2.63(61.08%)	0.000012326	2.366098700 Hartree
78	RY(10)O2 s(26.70%)p0.55(14.75%)d2.19(58.55%)	0.000007551	2.629683759 Hartree
79	RY(1)C3 s(4.64%)p20.45(94.99%)d0.08(0.36%)	0.020145416	0.830897874 Hartree
80	RY(2)C3 s(8.35%)p6.87(57.34%)d4.11(34.32%)	0.007345467	1.394875184 Hartree
81	RY(3)C3 s(5.50%)p4.34(23.90%)d12.82(70.59%)	0.003593442	2.156300557 Hartree
82	RY(4)C3 s(0.00%)p1.00(1.16%)d85.52(98.84%)	0.003357432	2.128111202 Hartree
83	RY(5)C3 s(0.00%)p1.00(15.85%)d5.31(84.15%)	0.000989721	1.717985504 Hartree
84	RY(6)C3 s(5.12%)p2.30(11.79%)d16.22(83.09%)	0.000985159	2.343156951 Hartree
85	RY(7)C3 s(77.86%)p0.14(10.90%)d0.14(11.24%)	0.000570985	2.696436017 Hartree
86	RY(8)C3 s(0.00%)p1.00(83.25%)d0.20(16.75%)	0.000274763	0.832588873 Hartree
87	RY(9)C3 s(91.21%)p0.02(1.46%)d0.08(7.33%)	0.000260770	2.120414299 Hartree
88	RY(10)C3 s(7.37%)p0.00(0.03%)d12.56(92.60%)	0.000014251	2.322637639 Hartree
89	RY(1)C4 s(0.04%)p99.99(97.18%)d63.35(2.77%)	0.005422200	1.180280434 Hartree
90	RY(2)C4 s(1.19%)p78.35(93.21%)d4.70(5.60%)	0.004897206	1.373802717 Hartree
91	RY(3)C4 s(0.00%)p1.00(2.26%)d43.29(97.74%)	0.000715010	1.910132577 Hartree
92	RY(4)C4 s(82.09%)p0.00(0.28%)d0.21(17.62%)	0.000652012	1.350419966 Hartree
93	RY(5)C4 s(0.00%)p1.00(89.75%)d0.11(10.25%)	0.000568507	0.820948123 Hartree
94	RY(6)C4 s(0.00%)p1.00(8.01%)d11.48(91.99%)	0.000216218	1.795713441 Hartree
95	RY(7)C4 s(16.04%)p0.08(1.32%)d5.15(82.63%)	0.000176995	2.420151372 Hartree
96	RY(8)C4 s(78.38%)p0.02(1.54%)d0.26(20.08%)	0.000073501	3.710055384 Hartree
97	RY(9)C4 s(16.34%)p0.40(6.46%)d4.72(77.20%)	0.000043155	2.565968064 Hartree
98	RY(10)C4 s(5.96%)p0.02(0.09%)d15.77(93.95%)	0.000001786	2.394385134 Hartree
99	RY(1)C5 s(0.08%)p99.99(94.81%)d67.27(5.11%)	0.005214015	1.259898132 Hartree
100	RY(2)C5 s(0.03%)p99.99(97.80%)d69.05(2.17%)	0.002506792	0.784748968 Hartree
101	RY(3)C5 s(0.00%)p1.00(22.77%)d3.39(77.23%)	0.000662740	1.633713118 Hartree
102	RY(4)C5 s(0.00%)p1.00(69.75%)d0.43(30.25%)	0.000429153	0.983111290 Hartree
103	RY(5)C5 s(87.06%)p0.00(0.26%)d0.15(12.69%)	0.000179983	1.235038740 Hartree
104	RY(6)C5 s(13.46%)p0.09(1.24%)d6.34(85.31%)	0.000105327	2.361941849 Hartree
105	RY(7)C5 s(8.39%)p0.67(5.66%)d10.25(85.95%)	0.000033623	2.366582746 Hartree
106	RY(8)C5 s(86.63%)p0.00(0.35%)d0.15(13.02%)	0.000027012	3.877771320 Hartree
107	RY(9)C5 s(0.00%)p1.00(7.53%)d12.28(92.47%)	0.000007644	1.745118164 Hartree
108	RY(10)C5 s(4.44%)p0.00(0.01%)d21.52(95.55%)	0.000001342	2.349683420 Hartree
109	RY(1)C6 s(0.04%)p99.99(92.32%)d99.99(7.64%)	0.004549034	1.261112981 Hartree
110	RY(2)C6 s(0.32%)p99.99(98.24%)d4.52(1.44%)	0.002071442	0.722720560 Hartree
111	RY(3)C6 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000576463	1.942333737 Hartree
112	RY(4)C6 s(0.00%)p1.00(89.24%)d0.12(10.76%)	0.000380063	0.712245201 Hartree
113	RY(5)C6 s(81.40%)p0.01(0.94%)d0.22(17.66%)	0.000144520	1.415805313 Hartree
114	RY(6)C6 s(17.03%)p0.05(0.83%)d4.82(82.13%)	0.000114903	2.124906749 Hartree
115	RY(7)C6 s(95.81%)p0.00(0.35%)d0.04(3.84%)	0.000040829	3.988878390 Hartree
116	RY(8)C6 s(3.79%)p1.81(6.86%)d23.58(89.35%)	0.000002951	2.198634594 Hartree
117	RY(9)C6 s(0.00%)p1.00(10.72%)d8.33(89.28%)	0.000001668	1.700403441 Hartree
118	RY(10)C6 s(1.69%)p0.34(0.58%)d57.75(97.73%)	0.000001795	2.341719579 Hartree
119	RY(1)C7 s(0.08%)p99.99(91.88%)d94.97(8.03%)	0.004411184	1.265924111 Hartree
120	RY(2)C7 s(0.02%)p99.99(98.58%)d91.13(1.41%)	0.001990786	0.714066864 Hartree
121	RY(3)C7 s(0.00%)p1.00(1.31%)d75.59(98.69%)	0.000651200	1.919229551 Hartree
122	RY(4)C7 s(0.00%)p1.00(88.54%)d0.13(11.46%)	0.000389683	0.721710186 Hartree
123	RY(5)C7 s(11.05%)p0.13(1.39%)d7.92(87.55%)	0.000118153	2.210969207 Hartree
124	RY(6)C7 s(86.94%)p0.00(0.12%)d0.15(12.95%)	0.000112723	1.403642438 Hartree
125	RY(7)C7 s(95.48%)p0.00(0.32%)d0.04(4.20%)	0.000031769	3.873134376 Hartree
126	RY(8)C7 s(2.62%)p2.44(6.40%)d34.73(90.98%)	0.000002871	2.168514735 Hartree
127	RY(9)C7 s(0.00%)p1.00(10.20%)d8.80(89.80%)	0.000000063	1.701795813 Hartree
128	RY(10)C7 s(3.89%)p0.37(1.44%)d24.31(94.67%)	0.000000560	2.367377072 Hartree
129	RY(1)C8 s(0.05%)p99.99(92.82%)d99.99(7.13%)	0.004835582	1.249002493 Hartree
130	RY(2)C8 s(0.26%)p99.99(98.23%)d5.70(1.51%)	0.002085820	0.725271555 Hartree
131	RY(3)C8 s(0.00%)p1.00(1.95%)d50.32(98.05%)	0.000591773	1.914108534 Hartree
132	RY(4)C8 s(0.00%)p1.00(87.71%)d0.14(12.29%)	0.000397755	0.734053197 Hartree
133	RY(5)C8 s(97.83%)p0.00(0.34%)d0.02(1.83%)	0.000152453	1.198690262 Hartree
134	RY(6)C8 s(1.23%)p1.15(1.41%)d79.04(97.35%)	0.000115512	2.327244971 Hartree
135	RY(7)C8 s(94.31%)p0.00(0.41%)d0.06(5.28%)	0.000039251	3.979949180 Hartree
136	RY(8)C8 s(5.98%)p1.11(6.64%)d14.60(87.37%)	0.000002764	2.318324440 Hartree
137	RY(9)C8 s(0.00%)p1.00(10.38%)d8.63(89.62%)	0.000001480	1.702352836 Hartree
138	RY(10)C8 s(0.41%)p0.65(0.27%)d99.99(99.32%)	0.000001959	2.245332181 Hartree
139	RY(1)C9 s(0.04%)p99.99(94.35%)d99.99(5.61%)	0.004775071	1.259736085 Hartree
140	RY(2)C9 s(0.04%)p99.99(97.47%)d67.87(2.50%)	0.002246396	0.786495013 Hartree
141	RY(3)C9 s(0.00%)p1.00(32.60%)d2.07(67.40%)	0.000737153	1.497019095 Hartree
142	RY(4)C9 s(0.00%)p1.00(60.63%)d0.65(39.37%)	0.000455605	1.111330426 Hartree
143	RY(5)C9 s(70.44%)p0.01(0.49%)d0.41(29.07%)	0.000142362	1.486641020 Hartree
144	RY(6)C9 s(30.93%)p0.04(1.32%)d2.19(67.75%)	0.000105120	2.175121416 Hartree
145	RY(7)C9 s(9.61%)p0.62(5.97%)d8.79(84.42%)	0.000037979	2.367724810 Hartree
146	RY(8)C9 s(87.19%)p0.00(0.41%)d0.14(12.40%)	0.000027725	3.816184833 Hartree
147	RY(9)C9 s(0.00%)p1.00(6.82%)d13.67(93.18%)	0.000009232	1.750621021 Hartree
148	RY(10)C9 s(1.84%)p0.06(0.11%)d53.21(98.05%)	0.000002912	2.337939355 Hartree
149	RY(1)H10 s(100.00%)	0.000954732	0.611175259 Hartree
150	RY(1)H11 s(100.00%)	0.000772977	0.578380187 Hartree
151	RY(1)H12 s(100.00%)	0.000784776	0.576005753 Hartree
152	RY(1)H13 s(100.00%)	0.000769688	0.578508199 Hartree
153	RY(1)H14 s(100.00%)	0.001402443	0.612974737 Hartree
154	RY(1)O15 s(3.48%)p27.66(96.21%)d0.09(0.31%)	0.001260610	1.292471882 Hartree
155	RY(2)O15 s(0.00%)p1.00(98.21%)d0.02(1.79%)	0.000645437	1.028282171 Hartree
156	RY(3)O15 s(89.00%)p0.04(3.83%)d0.08(7.18%)	0.000125681	2.238683167 Hartree
157	RY(4)O15 s(2.60%)p34.03(88.44%)d3.45(8.96%)	0.000098180	1.423924953 Hartree
158	RY(5)O15 s(26.81%)p0.04(0.96%)d2.69(72.23%)	0.000055018	2.515410263 Hartree
159	RY(6)O15 s(71.16%)p0.04(3.12%)d0.36(25.71%)	0.000038510	2.720279505 Hartree
160	RY(7)O15 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000026408	1.826964241 Hartree
161	RY(8)O15 s(5.25%)p0.49(2.58%)d17.55(92.17%)	0.000003180	2.405591160 Hartree
162	RY(9)O15 s(0.00%)p1.00(2.01%)d48.86(97.99%)	0.000000325	2.014265144 Hartree
163	RY(10)O15 s(1.73%)p3.13(5.42%)d53.66(92.85%)	0.000001303	2.436421523 Hartree
164	RY(1)H16 s(100.00%)	0.000563278	0.605761074 Hartree
165	RY(1)H17 s(100.00%)	0.001498773	0.640343975 Hartree
166	RY(1)H18 s(100.00%)	0.001498773	0.640343975 Hartree

Natural Bond Orbitals

Display Range		- / 166
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	50	1.999996615	-10.239873215 Hartree
2	CR(1)O2	51	1.999998739	-19.191369721 Hartree
3	CR(1)C3	52	1.999996554	-10.313030854 Hartree
4	CR(1)C4	53	1.999997973	-10.204688992 Hartree
5	CR(1)C5	54	1.999997819	-10.197116552 Hartree
6	CR(1)C6	55	1.999997885	-10.197004552 Hartree
7	CR(1)C7	56	1.999997904	-10.201321622 Hartree
8	CR(1)C8	57	1.999997894	-10.197657862 Hartree
9	CR(1)C9	58	1.999997832	-10.199570512 Hartree
10	CR(1)O15	59	1.999998967	-19.131636455 Hartree
11	LP(1)O2	60	1.964604963	-0.497499269 Hartree
12	LP(2)O2	61	1.795370816	-0.318352585 Hartree
13	LP(1)O15	62	1.977325878	-0.543594225 Hartree
14	LP(2)O15	63	1.845115631	-0.250932191 Hartree
15	BD(1)C1-O2	64, 65	1.991239388	-0.723818760 Hartree
16	BD(1)C1-H16	66, 67	1.992115339	-0.500613509 Hartree
17	BD(1)C1-H17	68, 69	1.995577865	-0.498580288 Hartree
18	BD(1)C1-H18	70, 71	1.995577865	-0.498580288 Hartree
19	BD(1)O2-C3	72, 73	1.993049687	-0.809522128 Hartree
20	BD(1)C3-C4	74, 75	1.975740517	-0.586087044 Hartree
21	BD(1)C3-O15	76, 77	1.996606129	-0.908025623 Hartree
22	BD(2)C3-O15	78, 79	1.982933607	-0.372086511 Hartree
23	BD(1)C4-C5	80, 81	1.974220646	-0.585452031 Hartree
24	BD(1)C4-C9	82, 83	1.976716153	-0.589318365 Hartree
25	BD(2)C4-C9	84, 85	1.638754107	-0.247849212 Hartree
26	BD(1)C5-C6	86, 87	1.980293835	-0.588148472 Hartree
27	BD(2)C5-C6	88, 89	1.650527692	-0.247298332 Hartree
28	BD(1)C5-H14	90, 91	1.981857036	-0.481593798 Hartree
29	BD(1)C6-C7	92, 93	1.981448712	-0.588260070 Hartree
30	BD(1)C6-H13	94, 95	1.983503247	-0.487934392 Hartree
31	BD(1)C7-C8	96, 97	1.981525576	-0.588768038 Hartree
32	BD(2)C7-C8	98, 99	1.647557014	-0.248684504 Hartree
33	BD(1)C7-H12	100, 101	1.983855207	-0.490932436 Hartree
34	BD(1)C8-C9	102, 103	1.980271488	-0.588839586 Hartree
35	BD(1)C8-H11	104, 105	1.983636679	-0.488983646 Hartree
36	BD(1)C9-H10	106, 107	1.982277685	-0.486595308 Hartree
37	BD*(1)C1-O2		0.014226585	0.268069011 Hartree
38	BD*(1)C1-H16		0.007928426	0.456491826 Hartree
39	BD*(1)C1-H17		0.014565211	0.448447075 Hartree
40	BD*(1)C1-H18		0.014565211	0.448447075 Hartree
41	BD*(1)O2-C3		0.102891278	0.372742964 Hartree
42	BD*(1)C3-C4		0.065111933	0.434105303 Hartree
43	BD*(1)C3-O15		0.017413451	0.607378665 Hartree
44	BD*(2)C3-O15		0.259318130	0.015376473 Hartree
45	BD*(1)C4-C5		0.020270789	0.570580305 Hartree
46	BD*(1)C4-C9		0.021985626	0.569760465 Hartree
47	BD*(2)C4-C9		0.369782658	0.032771703 Hartree
48	BD*(1)C5-C6		0.013905793	0.585418602 Hartree
49	BD*(2)C5-C6		0.297844607	0.036107544 Hartree
50	BD*(1)C5-H14		0.014372794	0.481182459 Hartree
51	BD*(1)C6-C7		0.015240481	0.573544737 Hartree
52	BD*(1)C6-H13		0.012396479	0.469167923 Hartree
53	BD*(1)C7-C8		0.015119767	0.573502323 Hartree
54	BD*(2)C7-C8		0.325541413	0.031387574 Hartree
55	BD*(1)C7-H12		0.012165899	0.466769186 Hartree
56	BD*(1)C8-C9		0.014528408	0.582501433 Hartree
57	BD*(1)C8-H11		0.012280702	0.467330907 Hartree
58	BD*(1)C9-H10		0.013202027	0.476628384 Hartree
59	RY(1)C1	108	0.003101472	0.919539213 Hartree
60	RY(2)C1	109	0.001439703	0.677097295 Hartree
61	RY(3)C1	110	0.001100292	1.886241716 Hartree
62	RY(4)C1	111	0.000518389	1.868593799 Hartree
63	RY(5)C1	112	0.000136283	1.609394230 Hartree
64	RY(6)C1	113	0.000106771	0.728354168 Hartree
65	RY(7)C1	114	0.000008010	3.081390769 Hartree
66	RY(8)C1	115	0.000002240	1.903996263 Hartree
67	RY(9)C1	116	0.000000643	1.844319209 Hartree
68	RY(10)C1	117	0.000000111	2.889104946 Hartree
69	RY(1)O2	118	0.002001637	1.259806362 Hartree
70	RY(2)O2	119	0.001694538	1.060221266 Hartree
71	RY(3)O2	120	0.000700354	1.987292694 Hartree
72	RY(4)O2	121	0.000312720	1.981908679 Hartree
73	RY(5)O2	122	0.000110456	1.926944930 Hartree
74	RY(6)O2	123	0.000042087	2.192800407 Hartree
75	RY(7)O2	124	0.000023678	2.952698474 Hartree
76	RY(8)O2	125	0.000013843	1.863391511 Hartree
77	RY(9)O2	126	0.000012326	2.366098700 Hartree
78	RY(10)O2	127	0.000007551	2.629683759 Hartree
79	RY(1)C3	128	0.020145416	0.830897874 Hartree
80	RY(2)C3	129	0.007345467	1.394875184 Hartree
81	RY(3)C3	130	0.003593442	2.156300557 Hartree
82	RY(4)C3	131	0.003357432	2.128111202 Hartree
83	RY(5)C3	132	0.000989721	1.717985504 Hartree
84	RY(6)C3	133	0.000985159	2.343156951 Hartree
85	RY(7)C3	134	0.000570985	2.696436017 Hartree
86	RY(8)C3	135	0.000274763	0.832588873 Hartree
87	RY(9)C3	136	0.000260770	2.120414299 Hartree
88	RY(10)C3	137	0.000014251	2.322637639 Hartree
89	RY(1)C4	138	0.005422200	1.180280434 Hartree
90	RY(2)C4	139	0.004897206	1.373802717 Hartree
91	RY(3)C4	140	0.000715010	1.910132577 Hartree
92	RY(4)C4	141	0.000652012	1.350419966 Hartree
93	RY(5)C4	142	0.000568507	0.820948123 Hartree
94	RY(6)C4	143	0.000216218	1.795713441 Hartree
95	RY(7)C4	144	0.000176995	2.420151372 Hartree
96	RY(8)C4	145	0.000073501	3.710055384 Hartree
97	RY(9)C4	146	0.000043155	2.565968064 Hartree
98	RY(10)C4	147	0.000001786	2.394385134 Hartree
99	RY(1)C5	148	0.005214015	1.259898132 Hartree
100	RY(2)C5	149	0.002506792	0.784748968 Hartree
101	RY(3)C5	150	0.000662740	1.633713118 Hartree
102	RY(4)C5	151	0.000429153	0.983111290 Hartree
103	RY(5)C5	152	0.000179983	1.235038740 Hartree
104	RY(6)C5	153	0.000105327	2.361941849 Hartree
105	RY(7)C5	154	0.000033623	2.366582746 Hartree
106	RY(8)C5	155	0.000027012	3.877771320 Hartree
107	RY(9)C5	156	0.000007644	1.745118164 Hartree
108	RY(10)C5	157	0.000001342	2.349683420 Hartree
109	RY(1)C6	158	0.004549034	1.261112981 Hartree
110	RY(2)C6	159	0.002071442	0.722720560 Hartree
111	RY(3)C6	160	0.000576463	1.942333737 Hartree
112	RY(4)C6	161	0.000380063	0.712245201 Hartree
113	RY(5)C6	162	0.000144520	1.415805313 Hartree
114	RY(6)C6	163	0.000114903	2.124906749 Hartree
115	RY(7)C6	164	0.000040829	3.988878390 Hartree
116	RY(8)C6	165	0.000002951	2.198634594 Hartree
117	RY(9)C6	166	0.000001668	1.700403441 Hartree
118	RY(10)C6	167	0.000001795	2.341719579 Hartree
119	RY(1)C7	168	0.004411184	1.265924111 Hartree
120	RY(2)C7	169	0.001990786	0.714066864 Hartree
121	RY(3)C7	170	0.000651200	1.919229551 Hartree
122	RY(4)C7	171	0.000389683	0.721710186 Hartree
123	RY(5)C7	172	0.000118153	2.210969207 Hartree
124	RY(6)C7	173	0.000112723	1.403642438 Hartree
125	RY(7)C7	174	0.000031769	3.873134376 Hartree
126	RY(8)C7	175	0.000002871	2.168514735 Hartree
127	RY(9)C7	176	0.000000063	1.701795813 Hartree
128	RY(10)C7	177	0.000000560	2.367377072 Hartree
129	RY(1)C8	178	0.004835582	1.249002493 Hartree
130	RY(2)C8	179	0.002085820	0.725271555 Hartree
131	RY(3)C8	180	0.000591773	1.914108534 Hartree
132	RY(4)C8	181	0.000397755	0.734053197 Hartree
133	RY(5)C8	182	0.000152453	1.198690262 Hartree
134	RY(6)C8	183	0.000115512	2.327244971 Hartree
135	RY(7)C8	184	0.000039251	3.979949180 Hartree
136	RY(8)C8	185	0.000002764	2.318324440 Hartree
137	RY(9)C8	186	0.000001480	1.702352836 Hartree
138	RY(10)C8	187	0.000001959	2.245332181 Hartree
139	RY(1)C9	188	0.004775071	1.259736085 Hartree
140	RY(2)C9	189	0.002246396	0.786495013 Hartree
141	RY(3)C9	190	0.000737153	1.497019095 Hartree
142	RY(4)C9	191	0.000455605	1.111330426 Hartree
143	RY(5)C9	192	0.000142362	1.486641020 Hartree
144	RY(6)C9	193	0.000105120	2.175121416 Hartree
145	RY(7)C9	194	0.000037979	2.367724810 Hartree
146	RY(8)C9	195	0.000027725	3.816184833 Hartree
147	RY(9)C9	196	0.000009232	1.750621021 Hartree
148	RY(10)C9	197	0.000002912	2.337939355 Hartree
149	RY(1)H10	198	0.000954732	0.611175259 Hartree
150	RY(1)H11	199	0.000772977	0.578380187 Hartree
151	RY(1)H12	200	0.000784776	0.576005753 Hartree
152	RY(1)H13	201	0.000769688	0.578508199 Hartree
153	RY(1)H14	202	0.001402443	0.612974737 Hartree
154	RY(1)O15	203	0.001260610	1.292471882 Hartree
155	RY(2)O15	204	0.000645437	1.028282171 Hartree
156	RY(3)O15	205	0.000125681	2.238683167 Hartree
157	RY(4)O15	206	0.000098180	1.423924953 Hartree
158	RY(5)O15	207	0.000055018	2.515410263 Hartree
159	RY(6)O15	208	0.000038510	2.720279505 Hartree
160	RY(7)O15	209	0.000026408	1.826964241 Hartree
161	RY(8)O15	210	0.000003180	2.405591160 Hartree
162	RY(9)O15	211	0.000000325	2.014265144 Hartree
163	RY(10)O15	212	0.000001303	2.436421523 Hartree
164	RY(1)H16	213	0.000563278	0.605761074 Hartree
165	RY(1)H17	214	0.001498773	0.640343975 Hartree
166	RY(1)H18	215	0.001498773	0.640343975 Hartree

Quote

Experience is what you get when you don't get what you want. -- Dan Stanford

WebMO Job Summary

104221: C8H8O2, 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

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