WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₄H₈O₂
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-307.811504431 Hartree
Dipole Moment	2.1002 Debye
Server	batch (413275)
CPU time	88.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	8.4576033	0.28211527923
b	2.0785756	0.06933381893
c	1.7220127	0.05744016082

Partial Charges

Atom	Symbol	Charge
1	C	-0.506241
2	C	0.636919
3	O	-0.396798
4	C	0.124437
5	C	-0.461778
6	H	0.126516
7	H	0.123694
8	H	0.123694
9	H	0.128094
10	H	0.128094
11	O	-0.454386
12	H	0.146951
13	H	0.140402
14	H	0.140402

Molecular Orbitals

Display Range		- / 210
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.16921 Hartree
2	-	2	-19.11202 Hartree
3	-	2	-10.30293 Hartree
4	-	2	-10.23096 Hartree
5	-	2	-10.18163 Hartree
6	-	2	-10.17253 Hartree
7	-	2	-1.10911 Hartree
8	-	2	-1.02301 Hartree
9	-	2	-0.79259 Hartree
10	-	2	-0.74452 Hartree
11	-	2	-0.64556 Hartree
12	-	2	-0.57482 Hartree
13	-	2	-0.50269 Hartree
14	-	2	-0.49877 Hartree
15	-	2	-0.47599 Hartree
16	-	2	-0.45235 Hartree
17	-	2	-0.42263 Hartree
18	-	2	-0.40878 Hartree
19	-	2	-0.39761 Hartree
20	-	2	-0.39363 Hartree
21	-	2	-0.36277 Hartree
22	-	2	-0.35991 Hartree
23	-	2	-0.31071 Hartree
24	-	2	-0.28186 Hartree
25	-	0	0.00097 Hartree
26	-	0	0.00116 Hartree
27	-	0	0.01520 Hartree
28	-	0	0.03114 Hartree
29	-	0	0.03595 Hartree
30	-	0	0.04537 Hartree
31	-	0	0.05371 Hartree
32	-	0	0.06110 Hartree
33	-	0	0.07196 Hartree
34	-	0	0.08049 Hartree
35	-	0	0.08844 Hartree
36	-	0	0.09175 Hartree
37	-	0	0.11183 Hartree
38	-	0	0.11633 Hartree
39	-	0	0.11925 Hartree
40	-	0	0.13896 Hartree
41	-	0	0.14369 Hartree
42	-	0	0.16051 Hartree
43	-	0	0.16216 Hartree
44	-	0	0.18489 Hartree
45	-	0	0.18671 Hartree
46	-	0	0.19773 Hartree
47	-	0	0.20035 Hartree
48	-	0	0.21310 Hartree
49	-	0	0.22424 Hartree
50	-	0	0.23650 Hartree
51	-	0	0.24109 Hartree
52	-	0	0.24726 Hartree
53	-	0	0.26477 Hartree
54	-	0	0.26864 Hartree
55	-	0	0.28710 Hartree
56	-	0	0.29271 Hartree
57	-	0	0.32209 Hartree
58	-	0	0.33249 Hartree
59	-	0	0.34356 Hartree
60	-	0	0.35504 Hartree
61	-	0	0.38806 Hartree
62	-	0	0.39124 Hartree
63	-	0	0.41186 Hartree
64	-	0	0.44351 Hartree
65	-	0	0.45823 Hartree
66	-	0	0.46434 Hartree
67	-	0	0.47804 Hartree
68	-	0	0.48042 Hartree
69	-	0	0.53187 Hartree
70	-	0	0.53778 Hartree
71	-	0	0.54534 Hartree
72	-	0	0.56202 Hartree
73	-	0	0.57563 Hartree
74	-	0	0.58814 Hartree
75	-	0	0.59781 Hartree
76	-	0	0.60006 Hartree
77	-	0	0.62379 Hartree
78	-	0	0.64588 Hartree
79	-	0	0.65439 Hartree
80	-	0	0.67059 Hartree
81	-	0	0.69775 Hartree
82	-	0	0.71454 Hartree
83	-	0	0.72983 Hartree
84	-	0	0.76518 Hartree
85	-	0	0.78524 Hartree
86	-	0	0.79503 Hartree
87	-	0	0.81372 Hartree
88	-	0	0.85126 Hartree
89	-	0	0.87570 Hartree
90	-	0	0.89845 Hartree
91	-	0	0.91384 Hartree
92	-	0	0.97069 Hartree
93	-	0	0.98385 Hartree
94	-	0	0.98505 Hartree
95	-	0	1.04424 Hartree
96	-	0	1.07515 Hartree
97	-	0	1.08273 Hartree
98	-	0	1.10145 Hartree
99	-	0	1.13401 Hartree
100	-	0	1.13971 Hartree
101	-	0	1.16709 Hartree
102	-	0	1.17950 Hartree
103	-	0	1.18321 Hartree
104	-	0	1.20414 Hartree
105	-	0	1.21470 Hartree
106	-	0	1.25410 Hartree
107	-	0	1.26032 Hartree
108	-	0	1.31866 Hartree
109	-	0	1.33638 Hartree
110	-	0	1.43304 Hartree
111	-	0	1.43870 Hartree
112	-	0	1.44971 Hartree
113	-	0	1.45704 Hartree
114	-	0	1.51148 Hartree
115	-	0	1.54837 Hartree
116	-	0	1.56776 Hartree
117	-	0	1.62246 Hartree
118	-	0	1.67797 Hartree
119	-	0	1.68637 Hartree
120	-	0	1.71891 Hartree
121	-	0	1.73998 Hartree
122	-	0	1.76351 Hartree
123	-	0	1.78095 Hartree
124	-	0	1.84479 Hartree
125	-	0	1.87388 Hartree
126	-	0	1.96307 Hartree
127	-	0	1.96897 Hartree
128	-	0	1.99880 Hartree
129	-	0	2.04910 Hartree
130	-	0	2.09525 Hartree
131	-	0	2.13240 Hartree
132	-	0	2.15810 Hartree
133	-	0	2.20912 Hartree
134	-	0	2.21055 Hartree
135	-	0	2.22915 Hartree
136	-	0	2.22999 Hartree
137	-	0	2.28405 Hartree
138	-	0	2.29270 Hartree
139	-	0	2.34151 Hartree
140	-	0	2.34450 Hartree
141	-	0	2.36409 Hartree
142	-	0	2.39390 Hartree
143	-	0	2.45744 Hartree
144	-	0	2.47180 Hartree
145	-	0	2.48431 Hartree
146	-	0	2.53714 Hartree
147	-	0	2.56364 Hartree
148	-	0	2.62060 Hartree
149	-	0	2.64394 Hartree
150	-	0	2.67270 Hartree
151	-	0	2.67806 Hartree
152	-	0	2.71655 Hartree
153	-	0	2.73959 Hartree
154	-	0	2.80064 Hartree
155	-	0	2.83158 Hartree
156	-	0	2.85925 Hartree
157	-	0	2.88755 Hartree
158	-	0	3.11159 Hartree
159	-	0	3.13303 Hartree
160	-	0	3.17176 Hartree
161	-	0	3.23637 Hartree
162	-	0	3.23929 Hartree
163	-	0	3.24428 Hartree
164	-	0	3.30174 Hartree
165	-	0	3.31765 Hartree
166	-	0	3.32422 Hartree
167	-	0	3.34184 Hartree
168	-	0	3.38729 Hartree
169	-	0	3.41490 Hartree
170	-	0	3.42438 Hartree
171	-	0	3.46004 Hartree
172	-	0	3.46805 Hartree
173	-	0	3.51321 Hartree
174	-	0	3.55187 Hartree
175	-	0	3.56583 Hartree
176	-	0	3.59673 Hartree
177	-	0	3.63643 Hartree
178	-	0	3.70112 Hartree
179	-	0	3.73481 Hartree
180	-	0	3.93952 Hartree
181	-	0	4.03888 Hartree
182	-	0	4.19364 Hartree
183	-	0	4.20286 Hartree
184	-	0	4.22383 Hartree
185	-	0	4.22626 Hartree
186	-	0	4.27227 Hartree
187	-	0	4.38137 Hartree
188	-	0	4.49864 Hartree
189	-	0	4.99841 Hartree
190	-	0	5.06523 Hartree
191	-	0	5.28376 Hartree
192	-	0	5.37604 Hartree
193	-	0	5.75785 Hartree
194	-	0	6.07751 Hartree
195	-	0	6.77675 Hartree
196	-	0	6.88258 Hartree
197	-	0	6.94234 Hartree
198	-	0	7.00966 Hartree
199	-	0	7.01969 Hartree
200	-	0	7.12179 Hartree
201	-	0	7.21869 Hartree
202	-	0	7.25215 Hartree
203	-	0	7.44083 Hartree
204	-	0	7.48905 Hartree
205	-	0	23.91159 Hartree
206	-	0	23.98193 Hartree
207	-	0	23.99500 Hartree
208	-	0	24.14703 Hartree
209	-	0	49.98716 Hartree
210	-	0	50.00439 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.66509
2	C	0.82181
3	O	-0.58062
4	C	-0.03526
5	C	-0.58898
6	H	0.20671
7	H	0.20379
8	H	0.20379
9	H	0.18469
10	H	0.18469
11	O	-0.61049
12	H	0.22301
13	H	0.22598
14	H	0.22598

Natural Atomic Orbitals

Display Range		- / 210
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999271430	-10.042484155 Hartree
2	C1 Val(2S)	1.119665775	-0.277319631 Hartree
3	C1 Ryd(4S)	0.000453776	1.107309513 Hartree
4	C1 Ryd(3S)	0.000094479	0.823285507 Hartree
5	C1 Ryd(5S)	0.000001564	23.177353896 Hartree
6	C1 Val(2p)	1.104623002	-0.119797466 Hartree
7	C1 Ryd(3p)	0.001395881	0.690655218 Hartree
8	C1 Ryd(4p)	0.000175405	0.806543213 Hartree
9	C1 Ryd(5p)	0.000085282	2.350611474 Hartree
10	C1 Val(2p)	1.212142837	-0.112370527 Hartree
11	C1 Ryd(3p)	0.002096343	0.684727425 Hartree
12	C1 Ryd(4p)	0.000033856	0.829361569 Hartree
13	C1 Ryd(5p)	0.000030739	2.513245161 Hartree
14	C1 Val(2p)	1.217932269	-0.117835635 Hartree
15	C1 Ryd(3p)	0.000263112	0.593645684 Hartree
16	C1 Ryd(4p)	0.000027105	0.703553494 Hartree
17	C1 Ryd(5p)	0.000018540	2.512713480 Hartree
18	C1 Ryd(3d)	0.001238765	1.703776215 Hartree
19	C1 Ryd(4d)	0.000120661	3.210450764 Hartree
20	C1 Ryd(3d)	0.000245792	1.224055350 Hartree
21	C1 Ryd(4d)	0.000106747	2.860615092 Hartree
22	C1 Ryd(3d)	0.001675899	1.563805680 Hartree
23	C1 Ryd(4d)	0.000101286	3.159791244 Hartree
24	C1 Ryd(3d)	0.001857547	1.582837842 Hartree
25	C1 Ryd(4d)	0.000125208	3.110741289 Hartree
26	C1 Ryd(3d)	0.001260710	1.608146632 Hartree
27	C1 Ryd(4d)	0.000047402	3.187160624 Hartree
28	C2 Cor(1S)	1.999468413	-10.187470984 Hartree
29	C2 Val(2S)	0.776809290	-0.144487812 Hartree
30	C2 Ryd(3S)	0.003320345	0.806313699 Hartree
31	C2 Ryd(4S)	0.000112529	4.037371039 Hartree
32	C2 Ryd(5S)	0.000043349	19.385228857 Hartree
33	C2 Val(2p)	0.879901666	-0.058240127 Hartree
34	C2 Ryd(4p)	0.004393943	1.444285695 Hartree
35	C2 Ryd(3p)	0.000569493	0.468523695 Hartree
36	C2 Ryd(5p)	0.000152336	2.131497972 Hartree
37	C2 Val(2p)	0.735663298	0.004588880 Hartree
38	C2 Ryd(4p)	0.019904449	1.086533681 Hartree
39	C2 Ryd(3p)	0.000245488	0.427329182 Hartree
40	C2 Ryd(5p)	0.000102551	2.506221400 Hartree
41	C2 Val(2p)	0.748537287	-0.129068165 Hartree
42	C2 Ryd(4p)	0.001113930	0.807333115 Hartree
43	C2 Ryd(3p)	0.000386646	0.383381265 Hartree
44	C2 Ryd(5p)	0.000253660	2.383872199 Hartree
45	C2 Ryd(4d)	0.002362533	3.419683592 Hartree
46	C2 Ryd(3d)	0.000057244	3.138796666 Hartree
47	C2 Ryd(4d)	0.000776691	2.548593948 Hartree
48	C2 Ryd(3d)	0.000068579	2.448862927 Hartree
49	C2 Ryd(4d)	0.001892245	2.837547922 Hartree
50	C2 Ryd(3d)	0.000072668	2.538813546 Hartree
51	C2 Ryd(4d)	0.001538220	3.343799337 Hartree
52	C2 Ryd(3d)	0.000057464	3.273224257 Hartree
53	C2 Ryd(4d)	0.000260642	2.843740111 Hartree
54	C2 Ryd(3d)	0.000126322	2.678252841 Hartree
55	O3 Cor(1S)	1.999709764	-18.965080406 Hartree
56	O3 Val(2S)	1.630066739	-0.896334355 Hartree
57	O3 Ryd(4S)	0.003264409	1.292897000 Hartree
58	O3 Ryd(3S)	0.000135925	1.084044317 Hartree
59	O3 Ryd(5S)	0.000000733	49.459377321 Hartree
60	O3 Val(2p)	1.404319559	-0.323803969 Hartree
61	O3 Ryd(3p)	0.002014089	1.162795513 Hartree
62	O3 Ryd(4p)	0.000695700	1.165195687 Hartree
63	O3 Ryd(5p)	0.000063344	4.911344351 Hartree
64	O3 Val(2p)	1.725764888	-0.349418543 Hartree
65	O3 Ryd(3p)	0.003433772	0.711668807 Hartree
66	O3 Ryd(4p)	0.000625550	0.882307668 Hartree
67	O3 Ryd(5p)	0.000123050	5.099373099 Hartree
68	O3 Val(2p)	1.795265169	-0.328813493 Hartree
69	O3 Ryd(3p)	0.002307039	0.588232247 Hartree
70	O3 Ryd(4p)	0.000411774	0.792745206 Hartree
71	O3 Ryd(5p)	0.000001827	4.924446657 Hartree
72	O3 Ryd(3d)	0.004232406	2.146913767 Hartree
73	O3 Ryd(4d)	0.000062907	7.117832202 Hartree
74	O3 Ryd(3d)	0.000136748	1.673676045 Hartree
75	O3 Ryd(4d)	0.000068819	6.869555934 Hartree
76	O3 Ryd(3d)	0.002926827	1.596278970 Hartree
77	O3 Ryd(4d)	0.000011776	6.817934444 Hartree
78	O3 Ryd(3d)	0.002734068	1.984155814 Hartree
79	O3 Ryd(4d)	0.000071239	7.059063161 Hartree
80	O3 Ryd(3d)	0.002174103	1.794170039 Hartree
81	O3 Ryd(4d)	0.000002143	6.895655856 Hartree
82	C4 Cor(1S)	1.999220596	-10.105868605 Hartree
83	C4 Val(2S)	1.024753740	-0.260776706 Hartree
84	C4 Ryd(3S)	0.004281437	0.939907746 Hartree
85	C4 Ryd(4S)	0.000187044	1.404962447 Hartree
86	C4 Ryd(5S)	0.000002594	22.788041865 Hartree
87	C4 Val(2p)	0.713163586	-0.077585955 Hartree
88	C4 Ryd(4p)	0.002111106	0.746557785 Hartree
89	C4 Ryd(3p)	0.000438654	0.439898091 Hartree
90	C4 Ryd(5p)	0.000142048	2.980917754 Hartree
91	C4 Val(2p)	1.084828195	-0.106079670 Hartree
92	C4 Ryd(4p)	0.002887231	0.741590485 Hartree
93	C4 Ryd(3p)	0.000282606	0.437918817 Hartree
94	C4 Ryd(5p)	0.000187568	2.851380999 Hartree
95	C4 Val(2p)	1.193781803	-0.107155607 Hartree
96	C4 Ryd(4p)	0.001680188	0.678337365 Hartree
97	C4 Ryd(3p)	0.000358433	0.398084562 Hartree
98	C4 Ryd(5p)	0.000124787	2.897662626 Hartree
99	C4 Ryd(3d)	0.000850950	2.104797646 Hartree
100	C4 Ryd(4d)	0.000216195	3.042489244 Hartree
101	C4 Ryd(3d)	0.000690008	1.773459479 Hartree
102	C4 Ryd(4d)	0.000072585	2.491461792 Hartree
103	C4 Ryd(3d)	0.001442834	1.966378648 Hartree
104	C4 Ryd(4d)	0.000090318	2.892125854 Hartree
105	C4 Ryd(3d)	0.001510585	2.044428882 Hartree
106	C4 Ryd(4d)	0.000147301	3.020532168 Hartree
107	C4 Ryd(3d)	0.001689816	2.018023339 Hartree
108	C4 Ryd(4d)	0.000120531	2.954463389 Hartree
109	C5 Cor(1S)	1.999361620	-10.032068982 Hartree
110	C5 Val(2S)	1.095109040	-0.267725280 Hartree
111	C5 Ryd(3S)	0.001039643	0.787619196 Hartree
112	C5 Ryd(4S)	0.000202546	0.897233662 Hartree
113	C5 Ryd(5S)	0.000000459	23.127206531 Hartree
114	C5 Val(2p)	1.160084048	-0.103402028 Hartree
115	C5 Ryd(4p)	0.001994109	0.646189648 Hartree
116	C5 Ryd(3p)	0.000112971	0.379393479 Hartree
117	C5 Ryd(5p)	0.000045532	3.062644008 Hartree
118	C5 Val(2p)	1.111790532	-0.101572519 Hartree
119	C5 Ryd(4p)	0.000968565	0.576528375 Hartree
120	C5 Ryd(3p)	0.000228538	0.294553128 Hartree
121	C5 Ryd(5p)	0.000097655	3.000177454 Hartree
122	C5 Val(2p)	1.212086888	-0.102640260 Hartree
123	C5 Ryd(4p)	0.000724804	0.566271579 Hartree
124	C5 Ryd(3p)	0.000084208	0.295133200 Hartree
125	C5 Ryd(5p)	0.000019454	3.057010201 Hartree
126	C5 Ryd(3d)	0.001174679	1.923376753 Hartree
127	C5 Ryd(4d)	0.000035115	2.910843336 Hartree
128	C5 Ryd(3d)	0.000304042	1.634802700 Hartree
129	C5 Ryd(4d)	0.000037144	2.652397116 Hartree
130	C5 Ryd(3d)	0.001341378	1.883941438 Hartree
131	C5 Ryd(4d)	0.000043268	2.907960562 Hartree
132	C5 Ryd(3d)	0.000636813	1.813581918 Hartree
133	C5 Ryd(4d)	0.000091178	2.824383132 Hartree
134	C5 Ryd(3d)	0.001335547	1.861204144 Hartree
135	C5 Ryd(4d)	0.000027841	2.894409437 Hartree
136	H6 Val(1S)	0.792209956	0.020661711 Hartree
137	H6 Ryd(2S)	0.000495126	0.716183951 Hartree
138	H6 Ryd(3S)	0.000096008	2.031443174 Hartree
139	H6 Ryd(2p)	0.000264269	2.798765236 Hartree
140	H6 Ryd(2p)	0.000128289	2.080789858 Hartree
141	H6 Ryd(2p)	0.000100856	1.934413720 Hartree
142	H7 Val(1S)	0.794612684	0.027347585 Hartree
143	H7 Ryd(2S)	0.000950491	0.918930214 Hartree
144	H7 Ryd(3S)	0.000159762	1.847478620 Hartree
145	H7 Ryd(2p)	0.000120653	2.027065680 Hartree
146	H7 Ryd(2p)	0.000162857	2.288747543 Hartree
147	H7 Ryd(2p)	0.000202967	2.509500158 Hartree
148	H8 Val(1S)	0.794612684	0.027347585 Hartree
149	H8 Ryd(2S)	0.000950491	0.918930214 Hartree
150	H8 Ryd(3S)	0.000159762	1.847478620 Hartree
151	H8 Ryd(2p)	0.000120653	2.027065680 Hartree
152	H8 Ryd(2p)	0.000162857	2.288747543 Hartree
153	H8 Ryd(2p)	0.000202967	2.509500158 Hartree
154	H9 Val(1S)	0.813258328	0.016261273 Hartree
155	H9 Ryd(2S)	0.001270130	0.672737504 Hartree
156	H9 Ryd(3S)	0.000212567	2.196233919 Hartree
157	H9 Ryd(2p)	0.000118811	2.273849749 Hartree
158	H9 Ryd(2p)	0.000233035	2.399608407 Hartree
159	H9 Ryd(2p)	0.000213697	2.554352142 Hartree
160	H10 Val(1S)	0.813258328	0.016261273 Hartree
161	H10 Ryd(2S)	0.001270130	0.672737504 Hartree
162	H10 Ryd(3S)	0.000212567	2.196233919 Hartree
163	H10 Ryd(2p)	0.000118811	2.273849749 Hartree
164	H10 Ryd(2p)	0.000233035	2.399608407 Hartree
165	H10 Ryd(2p)	0.000213697	2.554352142 Hartree
166	O11 Cor(1S)	1.999734444	-18.840803064 Hartree
167	O11 Val(2S)	1.700442595	-0.895468467 Hartree
168	O11 Ryd(4S)	0.000442055	1.846321937 Hartree
169	O11 Ryd(3S)	0.000123855	1.339894413 Hartree
170	O11 Ryd(5S)	0.000000236	49.551126783 Hartree
171	O11 Val(2p)	1.832397457	-0.266663554 Hartree
172	O11 Ryd(3p)	0.002880658	0.650894439 Hartree
173	O11 Ryd(4p)	0.000082692	1.264591428 Hartree
174	O11 Ryd(5p)	0.000009722	5.076615832 Hartree
175	O11 Val(2p)	1.595260921	-0.304590675 Hartree
176	O11 Ryd(3p)	0.000636448	0.598460782 Hartree
177	O11 Ryd(4p)	0.000078469	1.463082293 Hartree
178	O11 Ryd(5p)	0.000084045	5.333504189 Hartree
179	O11 Val(2p)	1.454419854	-0.254540720 Hartree
180	O11 Ryd(3p)	0.001300680	0.525919994 Hartree
181	O11 Ryd(4p)	0.000055485	1.068759584 Hartree
182	O11 Ryd(5p)	0.000008158	4.863462828 Hartree
183	O11 Ryd(3d)	0.006379516	1.877368525 Hartree
184	O11 Ryd(4d)	0.000073068	7.008631265 Hartree
185	O11 Ryd(3d)	0.000447453	1.497013761 Hartree
186	O11 Ryd(4d)	0.000009781	6.754600908 Hartree
187	O11 Ryd(3d)	0.005883571	1.613762691 Hartree
188	O11 Ryd(4d)	0.000032803	6.878629463 Hartree
189	O11 Ryd(3d)	0.007266177	1.987336659 Hartree
190	O11 Ryd(4d)	0.000039184	6.999444814 Hartree
191	O11 Ryd(3d)	0.002390125	1.730515781 Hartree
192	O11 Ryd(4d)	0.000009487	6.872213811 Hartree
193	H12 Val(1S)	0.775792021	0.031186451 Hartree
194	H12 Ryd(2S)	0.000620765	0.747841886 Hartree
195	H12 Ryd(3S)	0.000102267	1.997980191 Hartree
196	H12 Ryd(2p)	0.000170808	2.439890270 Hartree
197	H12 Ryd(2p)	0.000192649	2.439957812 Hartree
198	H12 Ryd(2p)	0.000112455	1.894476293 Hartree
199	H13 Val(1S)	0.772703634	0.019368887 Hartree
200	H13 Ryd(2S)	0.000738610	0.706879099 Hartree
201	H13 Ryd(3S)	0.000137242	2.032438428 Hartree
202	H13 Ryd(2p)	0.000111130	2.015144354 Hartree
203	H13 Ryd(2p)	0.000148206	2.217420340 Hartree
204	H13 Ryd(2p)	0.000184285	2.486529714 Hartree
205	H14 Val(1S)	0.772703634	0.019368887 Hartree
206	H14 Ryd(2S)	0.000738610	0.706879099 Hartree
207	H14 Ryd(3S)	0.000137242	2.032438428 Hartree
208	H14 Ryd(2p)	0.000111130	2.015144354 Hartree
209	H14 Ryd(2p)	0.000148206	2.217420340 Hartree
210	H14 Ryd(2p)	0.000184285	2.486529714 Hartree

Natural Hybrid Orbitals

Display Range		- / 210
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.09%)p2.68(72.73%)d0.01(0.18%)	1.032281133	-0.141639942 Hartree
2	BD(1)C2(C1) 2s(38.27%)p1.61(61.69%)d0.00(0.04%)	1.004038912	-0.142839624 Hartree
3	BD(1)C1(H12) 1s(24.91%)p3.01(75.01%)d0.00(0.08%)	1.214925108	-0.154504201 Hartree
4	BD(1)H12(C1) 12s(99.98%)p0.00(0.02%)	0.775988472	0.032471309 Hartree
5	BD(1)C1(H13) 1s(24.00%)p3.16(75.90%)d0.00(0.10%)	1.206703630	-0.157944335 Hartree
6	BD(1)H13(C1) 13s(99.98%)p0.00(0.02%)	0.772876554	0.020720322 Hartree
7	BD(1)C1(H14) 1s(24.00%)p3.16(75.90%)d0.00(0.10%)	1.206703630	-0.157944335 Hartree
8	BD(1)H14(C1) 14s(99.98%)p0.00(0.02%)	0.772876554	0.020720322 Hartree
9	BD(1)C2(O3) 2s(27.50%)p2.63(72.36%)d0.01(0.14%)	0.686791043	-0.048222625 Hartree
10	BD(1)O3(C2) 3s(32.26%)p2.09(67.48%)d0.01(0.27%)	1.410550199	-0.508911948 Hartree
11	BD(1)C2(O11) 2s(34.27%)p1.91(65.62%)d0.00(0.10%)	0.706516595	0.026068388 Hartree
12	BD(1)O11(C2) 11s(41.61%)p1.39(57.83%)d0.01(0.56%)	1.312757284	-0.499314693 Hartree
13	BD(2)C2(O11) 2s(0.00%)p1.00(99.82%)d0.00(0.18%)	0.749275622	-0.127420856 Hartree
14	BD(2)O11(C2) 11s(0.00%)p1.00(99.59%)d0.00(0.41%)	1.460599484	-0.257040923 Hartree
15	BD(1)O3(C4) 3s(28.36%)p2.52(71.47%)d0.01(0.17%)	1.392861304	-0.481339124 Hartree
16	BD(1)C4(O3) 4s(19.60%)p4.09(80.21%)d0.01(0.19%)	0.630133976	-0.084259656 Hartree
17	BD(1)C4(C5) 4s(30.95%)p2.23(68.96%)d0.00(0.08%)	1.009754974	-0.132728340 Hartree
18	BD(1)C5(C4) 5s(29.09%)p2.43(70.79%)d0.00(0.12%)	0.988759291	-0.123714963 Hartree
19	BD(1)C4(H9) 4s(24.86%)p3.02(75.02%)d0.00(0.12%)	1.192597649	-0.154714789 Hartree
20	BD(1)H9(C4) 9s(99.97%)p0.00(0.03%)	0.813531833	0.018804769 Hartree
21	BD(1)C4(H10) 4s(24.86%)p3.02(75.02%)d0.00(0.12%)	1.192597649	-0.154714789 Hartree
22	BD(1)H10(C4) 10s(99.97%)p0.00(0.03%)	0.813531833	0.018804769 Hartree
23	BD(1)C5(H6) 5s(23.24%)p3.30(76.66%)d0.00(0.10%)	1.193663334	-0.144182106 Hartree
24	BD(1)H6(C5) 6s(99.97%)p0.00(0.03%)	0.792432852	0.021928894 Hartree
25	BD(1)C5(H7) 5s(23.86%)p3.19(76.05%)d0.00(0.09%)	1.201572857	-0.146051947 Hartree
26	BD(1)H7(C5) 7s(99.97%)p0.00(0.03%)	0.794825366	0.029201211 Hartree
27	BD(1)C5(H8) 5s(23.86%)p3.19(76.05%)d0.00(0.09%)	1.201572857	-0.146051947 Hartree
28	BD(1)H8(C5) 8s(99.97%)p0.00(0.03%)	0.794825366	0.029201211 Hartree
29	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999266864	-10.042488930 Hartree
30	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999465608	-10.187544145 Hartree
31	CR(1)O3 s(100.00%)	1.999709630	-18.965699276 Hartree
32	CR(1)C4 s(100.00%)	1.999217976	-10.105863102 Hartree
33	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999359053	-10.031921958 Hartree
34	CR(1)O11 s(100.00%)p0.00(0.00%)	1.999732528	-18.842292312 Hartree
35	LP(1)O3 s(39.34%)p1.54(60.54%)d0.00(0.12%)	1.967116010	-0.577959219 Hartree
36	LP(2)O3 s(0.00%)p1.00(99.84%)d0.00(0.16%)	1.798243331	-0.330347930 Hartree
37	LP(1)O11 s(58.34%)p0.71(41.56%)d0.00(0.11%)	1.978160601	-0.697737915 Hartree
38	LP(2)O11 s(0.00%)p1.00(99.66%)d0.00(0.33%)	1.853895376	-0.267672519 Hartree
39	RY*(1)C1 s(0.87%)p99.99(94.03%)d5.87(5.10%)	0.002354137	0.848758092 Hartree
40	RY*(2)C1 s(18.46%)p2.79(51.54%)d1.63(30.00%)	0.001375981	0.884173737 Hartree
41	RY*(3)C1 s(0.00%)p1.00(27.27%)d2.67(72.73%)	0.000501742	0.724166810 Hartree
42	RY*(4)C1 s(7.02%)p4.40(30.88%)d8.84(62.10%)	0.000364308	0.989466087 Hartree
43	RY*(5)C1 s(0.00%)p1.00(34.88%)d1.87(65.12%)	0.000206742	1.473227429 Hartree
44	RY*(6)C1 s(30.69%)p0.58(17.92%)d1.67(51.40%)	0.000197436	1.627967006 Hartree
45	RY*(7)C1 s(10.42%)p5.16(53.74%)d3.44(35.84%)	0.000100899	2.239768416 Hartree
46	RY*(8)C1 s(0.00%)p1.00(44.50%)d1.25(55.50%)	0.000027220	0.867735662 Hartree
47	RY*(9)C1 s(41.89%)p1.13(47.36%)d0.26(10.76%)	0.000029994	1.494454519 Hartree
48	RY*(10)C1 s(7.36%)p8.52(62.77%)d4.05(29.86%)	0.000025795	0.700144246 Hartree
49	RY*(11)C1 s(0.00%)p1.00(67.21%)d0.49(32.79%)	0.000005139	1.021710215 Hartree
50	RY*(12)C1 s(0.00%)p1.00(98.70%)d0.01(1.30%)	0.000000620	2.470677166 Hartree
51	RY*(13)C1 s(58.59%)p0.65(38.19%)d0.05(3.22%)	0.000002320	1.478112177 Hartree
52	RY*(14)C1 s(5.44%)p0.59(3.20%)d16.80(91.36%)	0.000002399	3.309988549 Hartree
53	RY*(15)C1 s(98.87%)p0.01(0.97%)d0.00(0.16%)	0.000000013	23.145221864 Hartree
54	RY*(16)C1 s(1.13%)p77.33(87.34%)d10.21(11.53%)	0.000004942	1.115740033 Hartree
55	RY*(17)C1 s(10.09%)p6.48(65.39%)d2.43(24.52%)	0.000005219	1.480586429 Hartree
56	RY*(18)C1 s(0.00%)p1.00(5.32%)d17.81(94.68%)	0.000000294	3.317193431 Hartree
57	RY*(19)C1 s(0.00%)p1.00(22.24%)d3.50(77.76%)	0.000000373	2.740781508 Hartree
58	RY*(20)C1 s(0.89%)p1.58(1.41%)d99.99(97.70%)	0.000000369	3.436513052 Hartree
59	RY*(21)C1 s(4.12%)p7.10(29.23%)d16.18(66.65%)	0.000001076	1.924091896 Hartree
60	RY*(22)C1 s(4.17%)p3.92(16.35%)d19.08(79.49%)	0.000004028	2.698622373 Hartree
61	RY*(1)C2 s(6.70%)p13.86(92.85%)d0.07(0.45%)	0.018703876	1.071349327 Hartree
62	RY*(2)C2 s(10.35%)p6.54(67.73%)d2.12(21.92%)	0.005521927	1.681014785 Hartree
63	RY*(3)C2 s(0.00%)p1.00(11.32%)d7.83(88.68%)	0.002613316	2.362252746 Hartree
64	RY*(4)C2 s(2.39%)p10.65(25.42%)d30.25(72.19%)	0.002201474	2.797069081 Hartree
65	RY*(5)C2 s(0.00%)p1.00(54.65%)d0.83(45.35%)	0.001026365	1.284642945 Hartree
66	RY*(6)C2 s(3.81%)p5.48(20.89%)d19.75(75.30%)	0.000912210	2.425914540 Hartree
67	RY*(7)C2 s(72.31%)p0.36(25.89%)d0.02(1.80%)	0.000410195	1.463074213 Hartree
68	RY*(8)C2 s(7.69%)p10.21(78.45%)d1.80(13.86%)	0.000313583	1.204786591 Hartree
69	RY*(9)C2 s(0.00%)p1.00(57.47%)d0.74(42.53%)	0.000163223	0.949228730 Hartree
70	RY*(10)C2 s(60.38%)p0.42(25.34%)d0.24(14.28%)	0.000132783	7.648436399 Hartree
71	RY*(11)C2 s(14.72%)p3.64(53.55%)d2.16(31.73%)	0.000027242	5.293490686 Hartree
72	RY*(12)C2 s(12.43%)p2.12(26.37%)d4.93(61.21%)	0.000036254	2.832840763 Hartree
73	RY*(13)C2 s(0.00%)p1.00(65.04%)d0.54(34.96%)	0.000023179	1.337651139 Hartree
74	RY*(14)C2 s(0.78%)p1.52(1.19%)d99.99(98.03%)	0.000001340	3.029285368 Hartree
75	RY*(15)C2 s(63.51%)p0.01(0.44%)d0.57(36.06%)	0.000000965	10.022358552 Hartree
76	RY*(16)C2 s(0.00%)p1.00(11.80%)d7.48(88.20%)	0.000000000	2.717242289 Hartree
77	RY*(17)C2 s(9.13%)p9.35(85.36%)d0.60(5.50%)	0.000007190	2.311864753 Hartree
78	RY*(18)C2 s(0.00%)p1.00(9.56%)d9.46(90.44%)	0.000000000	2.699916856 Hartree
79	RY*(19)C2 s(0.00%)p1.00(90.33%)d0.11(9.67%)	0.000000000	2.595822908 Hartree
80	RY*(20)C2 s(2.81%)p1.79(5.01%)d32.86(92.18%)	0.000002501	3.739334946 Hartree
81	RY*(21)C2 s(4.17%)p21.37(89.12%)d1.61(6.71%)	0.000001803	2.833677089 Hartree
82	RY*(22)C2 s(28.79%)p0.09(2.72%)d2.38(68.49%)	0.000004072	2.603232896 Hartree
83	RY*(1)O3 s(38.89%)p1.46(56.77%)d0.11(4.34%)	0.005074361	0.763715418 Hartree
84	RY*(2)O3 s(0.00%)p1.00(95.62%)d0.05(4.38%)	0.002661933	0.850197875 Hartree
85	RY*(3)O3 s(3.11%)p29.97(93.20%)d1.18(3.68%)	0.001767924	1.101938453 Hartree
86	RY*(4)O3 s(40.29%)p1.16(46.86%)d0.32(12.85%)	0.001166685	1.563720033 Hartree
87	RY*(5)O3 s(9.29%)p7.92(73.60%)d1.84(17.11%)	0.000579925	1.255201202 Hartree
88	RY*(6)O3 s(10.58%)p5.55(58.72%)d2.90(30.70%)	0.000292386	1.548000912 Hartree
89	RY*(7)O3 s(15.26%)p1.76(26.81%)d3.79(57.93%)	0.000201142	2.702853453 Hartree
90	RY*(8)O3 s(0.00%)p1.00(46.58%)d1.15(53.42%)	0.000115807	2.952073051 Hartree
91	RY*(9)O3 s(10.71%)p3.46(37.09%)d4.88(52.20%)	0.000104589	2.058157896 Hartree
92	RY*(10)O3 s(0.00%)p1.00(0.53%)d99.99(99.47%)	0.000063649	1.671665077 Hartree
93	RY*(11)O3 s(0.00%)p1.00(19.77%)d4.06(80.23%)	0.000045257	4.911317069 Hartree
94	RY*(12)O3 s(7.17%)p3.58(25.63%)d9.38(67.20%)	0.000040188	2.085099424 Hartree
95	RY*(13)O3 s(9.20%)p5.06(46.55%)d4.81(44.25%)	0.000021723	3.898322125 Hartree
96	RY*(14)O3 s(1.10%)p0.80(0.89%)d88.85(98.01%)	0.000001785	6.740546931 Hartree
97	RY*(15)O3 s(44.69%)p0.91(40.60%)d0.33(14.70%)	0.000003031	2.687854791 Hartree
98	RY*(16)O3 s(99.78%)p0.00(0.07%)d0.00(0.15%)	0.000000060	49.462333912 Hartree
99	RY*(17)O3 s(0.00%)p1.00(41.19%)d1.43(58.81%)	0.000000000	1.511023621 Hartree
100	RY*(18)O3 s(0.00%)p1.00(0.75%)d99.99(99.25%)	0.000000000	6.561805738 Hartree
101	RY*(19)O3 s(0.00%)p1.00(95.72%)d0.04(4.28%)	0.000000000	4.806321509 Hartree
102	RY*(20)O3 s(3.22%)p4.14(13.31%)d25.96(83.48%)	0.000002368	5.700373079 Hartree
103	RY*(21)O3 s(6.22%)p12.83(79.76%)d2.26(14.02%)	0.000001010	4.355197722 Hartree
104	RY*(22)O3 s(0.52%)p1.26(0.66%)d99.99(98.82%)	0.000000072	6.842751545 Hartree
105	RY*(1)C4 s(24.90%)p2.79(69.38%)d0.23(5.72%)	0.003857043	1.022200522 Hartree
106	RY*(2)C4 s(31.91%)p1.65(52.71%)d0.48(15.38%)	0.001978489	1.031724486 Hartree
107	RY*(3)C4 s(0.00%)p1.00(74.34%)d0.35(25.66%)	0.001820876	1.036251653 Hartree
108	RY*(4)C4 s(6.68%)p7.80(52.07%)d6.18(41.25%)	0.001053846	1.489743070 Hartree
109	RY*(5)C4 s(3.69%)p10.60(39.13%)d15.49(57.18%)	0.000821587	1.240411178 Hartree
110	RY*(6)C4 s(0.00%)p1.00(41.47%)d1.41(58.53%)	0.000666649	1.611011015 Hartree
111	RY*(7)C4 s(41.25%)p1.05(43.37%)d0.37(15.38%)	0.000331536	1.918770795 Hartree
112	RY*(8)C4 s(0.00%)p1.00(33.52%)d1.98(66.48%)	0.000139103	0.787957163 Hartree
113	RY*(9)C4 s(26.20%)p0.87(22.88%)d1.94(50.93%)	0.000141628	1.758677674 Hartree
114	RY*(10)C4 s(13.48%)p4.83(65.14%)d1.59(21.38%)	0.000078316	0.917914641 Hartree
115	RY*(11)C4 s(18.47%)p3.80(70.17%)d0.62(11.37%)	0.000013734	2.606043801 Hartree
116	RY*(12)C4 s(0.44%)p19.96(8.70%)d99.99(90.86%)	0.000014353	2.687318354 Hartree
117	RY*(13)C4 s(23.88%)p1.88(44.91%)d1.31(31.20%)	0.000004907	1.219582605 Hartree
118	RY*(14)C4 s(0.17%)p61.02(10.35%)d99.99(89.48%)	0.000004879	2.755748154 Hartree
119	RY*(15)C4 s(95.08%)p0.04(4.25%)d0.01(0.66%)	0.000000106	22.233148891 Hartree
120	RY*(16)C4 s(0.00%)p1.00(27.96%)d2.58(72.04%)	0.000005954	2.321981757 Hartree
121	RY*(17)C4 s(0.00%)p1.00(20.33%)d3.92(79.67%)	0.000006917	1.728119293 Hartree
122	RY*(18)C4 s(0.00%)p1.00(3.38%)d28.61(96.62%)	0.000003762	2.748214706 Hartree
123	RY*(19)C4 s(11.85%)p6.97(82.63%)d0.47(5.52%)	0.000009599	2.800154305 Hartree
124	RY*(20)C4 s(0.00%)p1.00(99.13%)d0.01(0.87%)	0.000000122	2.861917528 Hartree
125	RY*(21)C4 s(0.62%)p42.29(26.27%)d99.99(73.10%)	0.000006770	1.549213974 Hartree
126	RY*(22)C4 s(1.13%)p7.69(8.69%)d79.83(90.18%)	0.000000336	3.262129551 Hartree
127	RY*(1)C5 s(10.19%)p8.46(86.21%)d0.35(3.60%)	0.002325456	0.812681350 Hartree
128	RY*(2)C5 s(0.00%)p1.00(79.45%)d0.26(20.55%)	0.000714274	1.009027224 Hartree
129	RY*(3)C5 s(32.36%)p1.98(64.22%)d0.11(3.42%)	0.000463256	1.625056189 Hartree
130	RY*(4)C5 s(40.06%)p1.27(50.75%)d0.23(9.19%)	0.000219293	0.778837417 Hartree
131	RY*(5)C5 s(21.59%)p1.01(21.89%)d2.62(56.51%)	0.000119774	1.427518379 Hartree
132	RY*(6)C5 s(0.00%)p1.00(39.34%)d1.54(60.66%)	0.000116306	0.873953913 Hartree
133	RY*(7)C5 s(2.65%)p8.01(21.27%)d28.66(76.08%)	0.000032650	1.915358286 Hartree
134	RY*(8)C5 s(12.88%)p6.66(85.75%)d0.11(1.37%)	0.000004737	0.455005806 Hartree
135	RY*(9)C5 s(15.14%)p2.36(35.68%)d3.25(49.19%)	0.000013040	0.837186056 Hartree
136	RY*(10)C5 s(13.44%)p5.39(72.47%)d1.05(14.09%)	0.000004540	1.016600904 Hartree
137	RY*(11)C5 s(8.84%)p10.24(90.48%)d0.08(0.68%)	0.000002486	2.811418628 Hartree
138	RY*(12)C5 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000003145	3.095522758 Hartree
139	RY*(13)C5 s(99.93%)p0.00(0.04%)d0.00(0.02%)	0.000000168	23.141754131 Hartree
140	RY*(14)C5 s(1.47%)p1.02(1.50%)d65.83(97.03%)	0.000000973	3.398539470 Hartree
141	RY*(15)C5 s(0.00%)p1.00(44.55%)d1.24(55.45%)	0.000009015	1.065855366 Hartree
142	RY*(16)C5 s(0.00%)p1.00(14.93%)d5.70(85.07%)	0.000004840	2.867611516 Hartree
143	RY*(17)C5 s(0.00%)p1.00(16.63%)d5.01(83.37%)	0.000005926	1.686593055 Hartree
144	RY*(18)C5 s(0.00%)p1.00(5.23%)d18.11(94.77%)	0.000004952	2.396892626 Hartree
145	RY*(19)C5 s(36.21%)p1.53(55.47%)d0.23(8.32%)	0.000000496	1.795045940 Hartree
146	RY*(20)C5 s(1.92%)p5.38(10.33%)d45.65(87.74%)	0.000000993	2.244514229 Hartree
147	RY*(21)C5 s(2.87%)p1.01(2.90%)d32.81(94.23%)	0.000002445	2.020333251 Hartree
148	RY*(22)C5 s(0.37%)p3.69(1.38%)d99.99(98.24%)	0.000001460	2.706068354 Hartree
149	RY*(1)H6 s(91.04%)p0.10(8.96%)	0.000539495	0.929246930 Hartree
150	RY*(2)H6 s(40.91%)p1.44(59.09%)	0.000146826	1.940193292 Hartree
151	RY*(3)H6 s(0.00%)p1.00(100.00%)	0.000100856	1.934413720 Hartree
152	RY*(4)H6 s(61.38%)p0.63(38.62%)	0.000063942	2.087542603 Hartree
153	RY*(5)H6 s(6.70%)p13.94(93.30%)	0.000010535	2.668932211 Hartree
154	RY*(1)H7 s(98.22%)p0.02(1.78%)	0.000968056	0.954718173 Hartree
155	RY*(2)H7 s(76.54%)p0.31(23.46%)	0.000187666	1.931292201 Hartree
156	RY*(3)H7 s(0.61%)p99.99(99.39%)	0.000113716	2.016843025 Hartree
157	RY*(4)H7 s(20.17%)p3.96(79.83%)	0.000073644	2.049088061 Hartree
158	RY*(5)H7 s(4.48%)p21.30(95.52%)	0.000040965	2.637927129 Hartree
159	RY*(1)H8 s(98.22%)p0.02(1.78%)	0.000968056	0.954718173 Hartree
160	RY*(2)H8 s(76.54%)p0.31(23.46%)	0.000187666	1.931292201 Hartree
161	RY*(3)H8 s(0.61%)p99.99(99.39%)	0.000113716	2.016843025 Hartree
162	RY*(4)H8 s(20.17%)p3.96(79.83%)	0.000073644	2.049088061 Hartree
163	RY*(5)H8 s(4.48%)p21.30(95.52%)	0.000040965	2.637927129 Hartree
164	RY*(1)H9 s(97.62%)p0.02(2.38%)	0.001307947	0.719233509 Hartree
165	RY*(2)H9 s(67.34%)p0.49(32.66%)	0.000284623	2.134869000 Hartree
166	RY*(3)H9 s(21.62%)p3.63(78.38%)	0.000079530	2.136757545 Hartree
167	RY*(4)H9 s(5.19%)p18.26(94.81%)	0.000065609	2.343415428 Hartree
168	RY*(5)H9 s(8.26%)p11.10(91.74%)	0.000037025	2.759962743 Hartree
169	RY*(1)H10 s(97.62%)p0.02(2.38%)	0.001307947	0.719233509 Hartree
170	RY*(2)H10 s(67.34%)p0.49(32.66%)	0.000284623	2.134868999 Hartree
171	RY*(3)H10 s(21.62%)p3.63(78.38%)	0.000079530	2.136757545 Hartree
172	RY*(4)H10 s(5.19%)p18.26(94.81%)	0.000065609	2.343415428 Hartree
173	RY*(5)H10 s(8.26%)p11.10(91.74%)	0.000037025	2.759962743 Hartree
174	RY*(1)O11 s(2.69%)p34.96(94.05%)d1.21(3.26%)	0.002679256	0.914879220 Hartree
175	RY*(2)O11 s(0.00%)p1.00(95.96%)d0.04(4.04%)	0.001414908	0.619909257 Hartree
176	RY*(3)O11 s(36.21%)p1.41(51.03%)d0.35(12.76%)	0.000515221	1.956741996 Hartree
177	RY*(4)O11 s(22.84%)p1.48(33.84%)d1.90(43.31%)	0.000221537	1.493370877 Hartree
178	RY*(5)O11 s(0.00%)p1.00(9.71%)d9.29(90.29%)	0.000135074	1.674979575 Hartree
179	RY*(6)O11 s(14.64%)p0.77(11.31%)d5.06(74.05%)	0.000144743	1.853207667 Hartree
180	RY*(7)O11 s(16.72%)p2.35(39.37%)d2.63(43.91%)	0.000111398	2.077393375 Hartree
181	RY*(8)O11 s(3.82%)p17.13(65.51%)d8.02(30.66%)	0.000070009	2.573209834 Hartree
182	RY*(9)O11 s(12.01%)p6.92(83.18%)d0.40(4.80%)	0.000020675	1.892731052 Hartree
183	RY*(10)O11 s(2.83%)p12.52(35.48%)d21.77(61.69%)	0.000016473	2.421100104 Hartree
184	RY*(11)O11 s(0.00%)p1.00(91.22%)d0.10(8.78%)	0.000004177	1.192855119 Hartree
185	RY*(12)O11 s(0.00%)p1.00(99.24%)d0.01(0.76%)	0.000000517	4.865455943 Hartree
186	RY*(13)O11 s(86.96%)p0.08(6.96%)d0.07(6.08%)	0.000003660	1.143009370 Hartree
187	RY*(14)O11 s(0.15%)p39.49(5.99%)d99.99(93.85%)	0.000000392	5.788917616 Hartree
188	RY*(15)O11 s(99.84%)p0.00(0.15%)d0.00(0.01%)	0.000000018	49.487264014 Hartree
189	RY*(16)O11 s(0.00%)p1.00(0.56%)d99.99(99.44%)	0.000000001	6.571627840 Hartree
190	RY*(17)O11 s(0.00%)p1.00(1.67%)d58.74(98.33%)	0.000002216	1.581485062 Hartree
191	RY*(18)O11 s(0.00%)p1.00(2.05%)d47.85(97.95%)	0.000001407	6.698336636 Hartree
192	RY*(19)O11 s(0.41%)p99.99(79.55%)d48.67(20.04%)	0.000001077	3.844625327 Hartree
193	RY*(20)O11 s(0.31%)p6.45(2.03%)d99.99(97.66%)	0.000000153	6.655734144 Hartree
194	RY*(21)O11 s(0.57%)p99.99(91.59%)d13.78(7.84%)	0.000000719	4.809883192 Hartree
195	RY*(22)O11 s(0.03%)p31.64(0.91%)d99.99(99.06%)	0.000000034	6.687426844 Hartree
196	RY*(1)H12 s(94.34%)p0.06(5.66%)	0.000655029	0.886355214 Hartree
197	RY*(2)H12 s(55.14%)p0.81(44.86%)	0.000122912	2.030091599 Hartree
198	RY*(3)H12 s(0.00%)p1.00(100.00%)	0.000112455	1.894476293 Hartree
199	RY*(4)H12 s(39.23%)p1.55(60.77%)	0.000088431	2.235371775 Hartree
200	RY*(5)H12 s(11.32%)p7.84(88.68%)	0.000023666	2.472566713 Hartree
201	RY*(1)H13 s(95.41%)p0.05(4.59%)	0.000772407	0.821952585 Hartree
202	RY*(2)H13 s(71.98%)p0.39(28.02%)	0.000156509	2.111427135 Hartree
203	RY*(3)H13 s(1.23%)p80.05(98.77%)	0.000101397	1.970897150 Hartree
204	RY*(4)H13 s(25.56%)p2.91(74.44%)	0.000092001	1.974221440 Hartree
205	RY*(5)H13 s(5.83%)p16.14(94.17%)	0.000024240	2.578562191 Hartree
206	RY*(1)H14 s(95.41%)p0.05(4.59%)	0.000772407	0.821952585 Hartree
207	RY*(2)H14 s(71.98%)p0.39(28.02%)	0.000156509	2.111427135 Hartree
208	RY*(3)H14 s(1.23%)p80.05(98.77%)	0.000101397	1.970897150 Hartree
209	RY*(4)H14 s(25.56%)p2.91(74.44%)	0.000092001	1.974221440 Hartree
210	RY*(5)H14 s(5.83%)p16.14(94.17%)	0.000024240	2.578562191 Hartree

Natural Bond Orbitals

Display Range		- / 210
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	572, 573	1.983842045	-0.658966490 Hartree
2	BD(1)C1-H12	574, 575	1.987173072	-0.519446521 Hartree
3	BD(1)C1-H13	576, 577	1.974427431	-0.520131923 Hartree
4	BD(1)C1-H14	578, 579	1.974427431	-0.520131923 Hartree
5	BD(1)C2-O3	580, 581	1.992966189	-0.918593992 Hartree
6	BD(1)C2-O11	582, 583	1.996962364	-1.096515020 Hartree
7	BD(2)C2-O11	584, 585	1.990261497	-0.388713303 Hartree
8	BD(1)O3-C4	586, 587	1.988717472	-0.812070405 Hartree
9	BD(1)C4-C5	588, 589	1.991326053	-0.639304453 Hartree
10	BD(1)C4-H9	590, 591	1.985319060	-0.519847678 Hartree
11	BD(1)C4-H10	592, 593	1.985319061	-0.519847678 Hartree
12	BD(1)C5-H6	594, 595	1.981801264	-0.509394146 Hartree
13	BD(1)C5-H7	596, 597	1.987978868	-0.508503020 Hartree
14	BD(1)C5-H8	598, 599	1.987978869	-0.508503021 Hartree
15	CR(1)C1	600	1.999266864	-10.042488930 Hartree
16	CR(1)C2	601	1.999465608	-10.187544145 Hartree
17	CR(1)O3	602	1.999709630	-18.965699276 Hartree
18	CR(1)C4	603	1.999217976	-10.105863102 Hartree
19	CR(1)C5	604	1.999359053	-10.031921958 Hartree
20	CR(1)O11	605	1.999732527	-18.842292302 Hartree
21	LP(1)O3	606	1.967116009	-0.577959218 Hartree
22	LP(2)O3	607	1.798243331	-0.330347930 Hartree
23	LP(1)O11	608	1.978160600	-0.697737915 Hartree
24	LP(2)O11	609	1.853895376	-0.267672519 Hartree
25	RY*(1)C1	610	0.002354137	0.848758092 Hartree
26	RY*(2)C1	611	0.001375981	0.884173737 Hartree
27	RY*(3)C1	612	0.000501742	0.724166810 Hartree
28	RY*(4)C1	613	0.000364308	0.989466087 Hartree
29	RY*(5)C1	614	0.000206742	1.473227429 Hartree
30	RY*(6)C1	615	0.000197436	1.627967006 Hartree
31	RY*(7)C1	616	0.000100899	2.239768416 Hartree
32	RY*(8)C1	617	0.000027220	0.867735662 Hartree
33	RY*(9)C1	618	0.000029994	1.494454519 Hartree
34	RY*(10)C1	619	0.000025795	0.700144246 Hartree
35	RY*(11)C1	620	0.000005139	1.021710215 Hartree
36	RY*(12)C1	621	0.000000620	2.470677166 Hartree
37	RY*(13)C1	622	0.000002320	1.478112177 Hartree
38	RY*(14)C1	623	0.000002399	3.309988549 Hartree
39	RY*(15)C1	624	0.000000013	23.145221864 Hartree
40	RY*(16)C1	625	0.000004942	1.115740033 Hartree
41	RY*(17)C1	626	0.000005219	1.480586429 Hartree
42	RY*(18)C1	627	0.000000294	3.317193431 Hartree
43	RY*(19)C1	628	0.000000373	2.740781508 Hartree
44	RY*(20)C1	629	0.000000369	3.436513052 Hartree
45	RY*(21)C1	630	0.000001076	1.924091896 Hartree
46	RY*(22)C1	631	0.000004028	2.698622373 Hartree
47	RY*(1)C2	632	0.018703876	1.071349327 Hartree
48	RY*(2)C2	633	0.005521927	1.681014785 Hartree
49	RY*(3)C2	634	0.002613316	2.362252746 Hartree
50	RY*(4)C2	635	0.002201474	2.797069081 Hartree
51	RY*(5)C2	636	0.001026365	1.284642945 Hartree
52	RY*(6)C2	637	0.000912210	2.425914540 Hartree
53	RY*(7)C2	638	0.000410195	1.463074213 Hartree
54	RY*(8)C2	639	0.000313583	1.204786591 Hartree
55	RY*(9)C2	640	0.000163223	0.949228730 Hartree
56	RY*(10)C2	641	0.000132783	7.648436399 Hartree
57	RY*(11)C2	642	0.000027242	5.293490686 Hartree
58	RY*(12)C2	643	0.000036254	2.832840763 Hartree
59	RY*(13)C2	644	0.000023179	1.337651139 Hartree
60	RY*(14)C2	645	0.000001340	3.029285368 Hartree
61	RY*(15)C2	646	0.000000965	10.022358552 Hartree
62	RY*(16)C2	647	0.000000000	2.717242289 Hartree
63	RY*(17)C2	648	0.000007190	2.311864753 Hartree
64	RY*(18)C2	649	0.000000000	2.699916856 Hartree
65	RY*(19)C2	650	0.000000000	2.595822908 Hartree
66	RY*(20)C2	651	0.000002501	3.739334946 Hartree
67	RY*(21)C2	652	0.000001803	2.833677089 Hartree
68	RY*(22)C2	653	0.000004072	2.603232896 Hartree
69	RY*(1)O3	654	0.005074361	0.763715418 Hartree
70	RY*(2)O3	655	0.002661933	0.850197875 Hartree
71	RY*(3)O3	656	0.001767924	1.101938453 Hartree
72	RY*(4)O3	657	0.001166685	1.563720033 Hartree
73	RY*(5)O3	658	0.000579925	1.255201202 Hartree
74	RY*(6)O3	659	0.000292386	1.548000912 Hartree
75	RY*(7)O3	660	0.000201142	2.702853453 Hartree
76	RY*(8)O3	661	0.000115807	2.952073051 Hartree
77	RY*(9)O3	662	0.000104589	2.058157896 Hartree
78	RY*(10)O3	663	0.000063649	1.671665077 Hartree
79	RY*(11)O3	664	0.000045257	4.911317069 Hartree
80	RY*(12)O3	665	0.000040188	2.085099424 Hartree
81	RY*(13)O3	666	0.000021723	3.898322125 Hartree
82	RY*(14)O3	667	0.000001785	6.740546931 Hartree
83	RY*(15)O3	668	0.000003031	2.687854791 Hartree
84	RY*(16)O3	669	0.000000060	49.462333912 Hartree
85	RY*(17)O3	670	0.000000000	1.511023621 Hartree
86	RY*(18)O3	671	0.000000000	6.561805738 Hartree
87	RY*(19)O3	672	0.000000000	4.806321509 Hartree
88	RY*(20)O3	673	0.000002368	5.700373079 Hartree
89	RY*(21)O3	674	0.000001010	4.355197722 Hartree
90	RY*(22)O3	675	0.000000072	6.842751545 Hartree
91	RY*(1)C4	676	0.003857043	1.022200522 Hartree
92	RY*(2)C4	677	0.001978489	1.031724486 Hartree
93	RY*(3)C4	678	0.001820876	1.036251653 Hartree
94	RY*(4)C4	679	0.001053846	1.489743070 Hartree
95	RY*(5)C4	680	0.000821587	1.240411178 Hartree
96	RY*(6)C4	681	0.000666649	1.611011015 Hartree
97	RY*(7)C4	682	0.000331536	1.918770795 Hartree
98	RY*(8)C4	683	0.000139103	0.787957163 Hartree
99	RY*(9)C4	684	0.000141628	1.758677674 Hartree
100	RY*(10)C4	685	0.000078316	0.917914641 Hartree
101	RY*(11)C4	686	0.000013734	2.606043801 Hartree
102	RY*(12)C4	687	0.000014353	2.687318354 Hartree
103	RY*(13)C4	688	0.000004907	1.219582605 Hartree
104	RY*(14)C4	689	0.000004879	2.755748154 Hartree
105	RY*(15)C4	690	0.000000106	22.233148891 Hartree
106	RY*(16)C4	691	0.000005954	2.321981757 Hartree
107	RY*(17)C4	692	0.000006917	1.728119293 Hartree
108	RY*(18)C4	693	0.000003762	2.748214706 Hartree
109	RY*(19)C4	694	0.000009599	2.800154305 Hartree
110	RY*(20)C4	695	0.000000122	2.861917528 Hartree
111	RY*(21)C4	696	0.000006770	1.549213974 Hartree
112	RY*(22)C4	697	0.000000336	3.262129551 Hartree
113	RY*(1)C5	698	0.002325456	0.812681350 Hartree
114	RY*(2)C5	699	0.000714274	1.009027224 Hartree
115	RY*(3)C5	700	0.000463256	1.625056189 Hartree
116	RY*(4)C5	701	0.000219293	0.778837417 Hartree
117	RY*(5)C5	702	0.000119774	1.427518379 Hartree
118	RY*(6)C5	703	0.000116306	0.873953913 Hartree
119	RY*(7)C5	704	0.000032650	1.915358286 Hartree
120	RY*(8)C5	705	0.000004737	0.455005806 Hartree
121	RY*(9)C5	706	0.000013040	0.837186056 Hartree
122	RY*(10)C5	707	0.000004540	1.016600904 Hartree
123	RY*(11)C5	708	0.000002486	2.811418628 Hartree
124	RY*(12)C5	709	0.000003145	3.095522758 Hartree
125	RY*(13)C5	710	0.000000168	23.141754131 Hartree
126	RY*(14)C5	711	0.000000973	3.398539470 Hartree
127	RY*(15)C5	712	0.000009015	1.065855366 Hartree
128	RY*(16)C5	713	0.000004840	2.867611516 Hartree
129	RY*(17)C5	714	0.000005926	1.686593055 Hartree
130	RY*(18)C5	715	0.000004952	2.396892626 Hartree
131	RY*(19)C5	716	0.000000496	1.795045940 Hartree
132	RY*(20)C5	717	0.000000993	2.244514229 Hartree
133	RY*(21)C5	718	0.000002445	2.020333251 Hartree
134	RY*(22)C5	719	0.000001460	2.706068354 Hartree
135	RY*(1)H6	720	0.000539495	0.929246930 Hartree
136	RY*(2)H6	721	0.000146826	1.940193292 Hartree
137	RY*(3)H6	722	0.000100856	1.934413720 Hartree
138	RY*(4)H6	723	0.000063942	2.087542603 Hartree
139	RY*(5)H6	724	0.000010535	2.668932211 Hartree
140	RY*(1)H7	725	0.000968056	0.954718173 Hartree
141	RY*(2)H7	726	0.000187666	1.931292201 Hartree
142	RY*(3)H7	727	0.000113716	2.016843025 Hartree
143	RY*(4)H7	728	0.000073644	2.049088061 Hartree
144	RY*(5)H7	729	0.000040965	2.637927129 Hartree
145	RY*(1)H8	730	0.000968056	0.954718173 Hartree
146	RY*(2)H8	731	0.000187666	1.931292201 Hartree
147	RY*(3)H8	732	0.000113716	2.016843025 Hartree
148	RY*(4)H8	733	0.000073644	2.049088061 Hartree
149	RY*(5)H8	734	0.000040965	2.637927129 Hartree
150	RY*(1)H9	735	0.001307947	0.719233509 Hartree
151	RY*(2)H9	736	0.000284623	2.134869000 Hartree
152	RY*(3)H9	737	0.000079530	2.136757545 Hartree
153	RY*(4)H9	738	0.000065609	2.343415428 Hartree
154	RY*(5)H9	739	0.000037025	2.759962743 Hartree
155	RY*(1)H10	740	0.001307947	0.719233509 Hartree
156	RY*(2)H10	741	0.000284623	2.134868999 Hartree
157	RY*(3)H10	742	0.000079530	2.136757545 Hartree
158	RY*(4)H10	743	0.000065609	2.343415428 Hartree
159	RY*(5)H10	744	0.000037025	2.759962743 Hartree
160	RY*(1)O11	745	0.002679256	0.914879220 Hartree
161	RY*(2)O11	746	0.001414908	0.619909257 Hartree
162	RY*(3)O11	747	0.000515221	1.956741996 Hartree
163	RY*(4)O11	748	0.000221537	1.493370877 Hartree
164	RY*(5)O11	749	0.000135074	1.674979575 Hartree
165	RY*(6)O11	750	0.000144743	1.853207667 Hartree
166	RY*(7)O11	751	0.000111398	2.077393375 Hartree
167	RY*(8)O11	752	0.000070009	2.573209834 Hartree
168	RY*(9)O11	753	0.000020675	1.892731052 Hartree
169	RY*(10)O11	754	0.000016473	2.421100104 Hartree
170	RY*(11)O11	755	0.000004177	1.192855119 Hartree
171	RY*(12)O11	756	0.000000517	4.865455943 Hartree
172	RY*(13)O11	757	0.000003660	1.143009370 Hartree
173	RY*(14)O11	758	0.000000392	5.788917616 Hartree
174	RY*(15)O11	759	0.000000018	49.487264014 Hartree
175	RY*(16)O11	760	0.000000001	6.571627840 Hartree
176	RY*(17)O11	761	0.000002216	1.581485062 Hartree
177	RY*(18)O11	762	0.000001407	6.698336636 Hartree
178	RY*(19)O11	763	0.000001077	3.844625327 Hartree
179	RY*(20)O11	764	0.000000153	6.655734144 Hartree
180	RY*(21)O11	765	0.000000719	4.809883192 Hartree
181	RY*(22)O11	766	0.000000034	6.687426844 Hartree
182	RY*(1)H12	767	0.000655029	0.886355214 Hartree
183	RY*(2)H12	768	0.000122912	2.030091599 Hartree
184	RY*(3)H12	769	0.000112455	1.894476293 Hartree
185	RY*(4)H12	770	0.000088431	2.235371775 Hartree
186	RY*(5)H12	771	0.000023666	2.472566713 Hartree
187	RY*(1)H13	772	0.000772407	0.821952585 Hartree
188	RY*(2)H13	773	0.000156509	2.111427135 Hartree
189	RY*(3)H13	774	0.000101397	1.970897150 Hartree
190	RY*(4)H13	775	0.000092001	1.974221440 Hartree
191	RY*(5)H13	776	0.000024240	2.578562191 Hartree
192	RY*(1)H14	777	0.000772407	0.821952585 Hartree
193	RY*(2)H14	778	0.000156509	2.111427135 Hartree
194	RY*(3)H14	779	0.000101397	1.970897150 Hartree
195	RY*(4)H14	780	0.000092001	1.974221440 Hartree
196	RY*(5)H14	781	0.000024240	2.578562191 Hartree
197	BD*(1)C1-C2		0.052477999	0.374486925 Hartree
198	BD*(1)C1-H12		0.003740508	0.397413628 Hartree
199	BD*(1)C1-H13		0.005152753	0.382907909 Hartree
200	BD*(1)C1-H14		0.005152753	0.382907910 Hartree
201	BD*(1)C2-O3		0.104375053	0.361459419 Hartree
202	BD*(1)C2-O11		0.022311516	0.623268715 Hartree
203	BD*(2)C2-O11		0.219613609	0.004251524 Hartree
204	BD*(1)O3-C4		0.034277807	0.246471625 Hartree
205	BD*(1)C4-C5		0.007188211	0.382861149 Hartree
206	BD*(1)C4-H9		0.020810421	0.383937658 Hartree
207	BD*(1)C4-H10		0.020810421	0.383937658 Hartree
208	BD*(1)C5-H6		0.004294922	0.387140934 Hartree
209	BD*(1)C5-H7		0.008419354	0.391652284 Hartree
210	BD*(1)C5-H8		0.008419354	0.391652284 Hartree

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THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE

WebMO Job Summary

402105: C4H8O2 342 EtOAc, Natural Bond Orbitals - 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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