WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₄H₂O₃
Symmetry	C2V
Basis	CC-pVTZ
RM062X Energy	-379.295350968 Hartree
Dipole Moment	4.1850 Debye
Server	chem344 (2215477)
CPU time	162.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	6.8909698	0.22985801064
b	2.4960597	0.08325958954
c	1.8323445	0.06112043352

Partial Charges

Atom	Symbol	Charge
1	C	0.325760
2	C	-0.153066
3	C	-0.153066
4	C	0.325760
5	O	-0.161419
6	O	-0.259395
7	H	0.167410
8	H	0.167410
9	O	-0.259395

Molecular Orbitals

Display Range		- / 238
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-19.70995 Hartree
2	B2	2	-19.65831 Hartree
3	A1	2	-19.65831 Hartree
4	B2	2	-10.71258 Hartree
5	A1	2	-10.71255 Hartree
6	A1	2	-10.61201 Hartree
7	B2	2	-10.61080 Hartree
8	A1	2	-1.29450 Hartree
9	B2	2	-1.22647 Hartree
10	A1	2	-1.18392 Hartree
11	A1	2	-0.96731 Hartree
12	B2	2	-0.80619 Hartree
13	B2	2	-0.73856 Hartree
14	A1	2	-0.69863 Hartree
15	A1	2	-0.61346 Hartree
16	B1	2	-0.60646 Hartree
17	B2	2	-0.57760 Hartree
18	A1	2	-0.55917 Hartree
19	B2	2	-0.53197 Hartree
20	A2	2	-0.51211 Hartree
21	A1	2	-0.51090 Hartree
22	B1	2	-0.42749 Hartree
23	A1	2	-0.41216 Hartree
24	B1	2	-0.39959 Hartree
25	B2	2	-0.38177 Hartree
26	A2	0	-0.08116 Hartree
27	A1	0	0.06688 Hartree
28	B1	0	0.06807 Hartree
29	A2	0	0.09085 Hartree
30	B2	0	0.09409 Hartree
31	A1	0	0.14709 Hartree
32	A1	0	0.18630 Hartree
33	B2	0	0.18834 Hartree
34	B2	0	0.24934 Hartree
35	A1	0	0.25075 Hartree
36	B1	0	0.26932 Hartree
37	A1	0	0.29205 Hartree
38	B2	0	0.31575 Hartree
39	B1	0	0.33249 Hartree
40	A1	0	0.33644 Hartree
41	A2	0	0.35728 Hartree
42	B2	0	0.37198 Hartree
43	A1	0	0.39243 Hartree
44	A2	0	0.42834 Hartree
45	A1	0	0.42990 Hartree
46	B2	0	0.43734 Hartree
47	A1	0	0.45455 Hartree
48	B2	0	0.45686 Hartree
49	B2	0	0.50975 Hartree
50	A1	0	0.51619 Hartree
51	B2	0	0.54362 Hartree
52	B1	0	0.56372 Hartree
53	A1	0	0.57346 Hartree
54	B2	0	0.61985 Hartree
55	B1	0	0.63239 Hartree
56	A1	0	0.67211 Hartree
57	B2	0	0.68007 Hartree
58	A2	0	0.68189 Hartree
59	B2	0	0.68992 Hartree
60	B1	0	0.70226 Hartree
61	A2	0	0.76385 Hartree
62	A1	0	0.77064 Hartree
63	B1	0	0.80841 Hartree
64	A1	0	0.81055 Hartree
65	B2	0	0.82961 Hartree
66	B1	0	0.85492 Hartree
67	B2	0	0.85582 Hartree
68	A2	0	0.91295 Hartree
69	A1	0	0.96264 Hartree
70	A1	0	0.98067 Hartree
71	B2	0	1.00364 Hartree
72	B1	0	1.03543 Hartree
73	B2	0	1.06284 Hartree
74	A1	0	1.06576 Hartree
75	A2	0	1.11447 Hartree
76	A1	0	1.11866 Hartree
77	B2	0	1.13456 Hartree
78	A2	0	1.17391 Hartree
79	B1	0	1.17998 Hartree
80	A1	0	1.22148 Hartree
81	B2	0	1.26269 Hartree
82	A1	0	1.27304 Hartree
83	B2	0	1.28792 Hartree
84	B2	0	1.33411 Hartree
85	A1	0	1.37812 Hartree
86	A2	0	1.39754 Hartree
87	A1	0	1.49224 Hartree
88	A1	0	1.50097 Hartree
89	B2	0	1.52281 Hartree
90	B2	0	1.54529 Hartree
91	A2	0	1.56741 Hartree
92	B1	0	1.62983 Hartree
93	A1	0	1.68162 Hartree
94	A1	0	1.73174 Hartree
95	B2	0	1.74369 Hartree
96	B1	0	1.79096 Hartree
97	B2	0	1.82287 Hartree
98	A1	0	1.96588 Hartree
99	A2	0	2.00063 Hartree
100	B1	0	2.03610 Hartree
101	B2	0	2.06020 Hartree
102	B1	0	2.06147 Hartree
103	A2	0	2.07370 Hartree
104	A1	0	2.09303 Hartree
105	B1	0	2.14072 Hartree
106	A1	0	2.17444 Hartree
107	A2	0	2.20488 Hartree
108	B2	0	2.21170 Hartree
109	A1	0	2.21473 Hartree
110	B2	0	2.27052 Hartree
111	A1	0	2.29546 Hartree
112	B2	0	2.34947 Hartree
113	A1	0	2.35009 Hartree
114	A2	0	2.36423 Hartree
115	B2	0	2.39405 Hartree
116	B1	0	2.46897 Hartree
117	B2	0	2.47701 Hartree
118	A1	0	2.52549 Hartree
119	B1	0	2.55047 Hartree
120	A2	0	2.60959 Hartree
121	A1	0	2.62196 Hartree
122	B1	0	2.63398 Hartree
123	A1	0	2.69359 Hartree
124	B2	0	2.72309 Hartree
125	B2	0	2.74490 Hartree
126	A1	0	2.82203 Hartree
127	A2	0	2.83137 Hartree
128	B2	0	2.84988 Hartree
129	A1	0	2.86329 Hartree
130	B2	0	2.86983 Hartree
131	B1	0	2.90584 Hartree
132	B1	0	2.94549 Hartree
133	A1	0	2.95073 Hartree
134	B1	0	2.96844 Hartree
135	A1	0	2.99286 Hartree
136	A2	0	2.99701 Hartree
137	A2	0	3.02628 Hartree
138	B2	0	3.06898 Hartree
139	A1	0	3.08855 Hartree
140	A1	0	3.12168 Hartree
141	B1	0	3.13377 Hartree
142	A2	0	3.15718 Hartree
143	B2	0	3.15738 Hartree
144	B1	0	3.18454 Hartree
145	B2	0	3.21290 Hartree
146	A1	0	3.26300 Hartree
147	A2	0	3.27283 Hartree
148	B1	0	3.27758 Hartree
149	B2	0	3.29830 Hartree
150	A2	0	3.31516 Hartree
151	B2	0	3.36069 Hartree
152	A1	0	3.44321 Hartree
153	B2	0	3.45740 Hartree
154	A1	0	3.48171 Hartree
155	A2	0	3.55130 Hartree
156	A1	0	3.55479 Hartree
157	B2	0	3.62784 Hartree
158	A2	0	3.63564 Hartree
159	A1	0	3.65570 Hartree
160	A1	0	3.70304 Hartree
161	B1	0	3.71546 Hartree
162	B2	0	3.74147 Hartree
163	B1	0	3.80657 Hartree
164	B2	0	3.85918 Hartree
165	B1	0	3.89669 Hartree
166	B2	0	3.94130 Hartree
167	A1	0	3.94305 Hartree
168	A2	0	4.02615 Hartree
169	A1	0	4.04718 Hartree
170	B1	0	4.07081 Hartree
171	B2	0	4.08378 Hartree
172	B1	0	4.10070 Hartree
173	A2	0	4.12221 Hartree
174	B2	0	4.15673 Hartree
175	A2	0	4.21258 Hartree
176	A1	0	4.24857 Hartree
177	A1	0	4.33668 Hartree
178	B2	0	4.35960 Hartree
179	B2	0	4.40120 Hartree
180	A1	0	4.47122 Hartree
181	A2	0	4.49739 Hartree
182	B2	0	4.61065 Hartree
183	B2	0	4.64207 Hartree
184	B1	0	4.69983 Hartree
185	A1	0	4.74154 Hartree
186	A1	0	4.81274 Hartree
187	A1	0	4.93408 Hartree
188	B2	0	5.05331 Hartree
189	A1	0	5.08986 Hartree
190	A2	0	5.10842 Hartree
191	B1	0	5.15184 Hartree
192	B2	0	5.15849 Hartree
193	A1	0	5.18001 Hartree
194	A2	0	5.19536 Hartree
195	B1	0	5.25304 Hartree
196	B2	0	5.30418 Hartree
197	B2	0	5.32172 Hartree
198	A2	0	5.41019 Hartree
199	A1	0	5.41727 Hartree
200	B2	0	5.50536 Hartree
201	A1	0	5.53494 Hartree
202	B1	0	5.61301 Hartree
203	A1	0	5.68928 Hartree
204	B1	0	5.77802 Hartree
205	B2	0	5.85862 Hartree
206	B2	0	5.92283 Hartree
207	A2	0	5.92824 Hartree
208	A1	0	5.94968 Hartree
209	B2	0	6.10027 Hartree
210	B1	0	6.19989 Hartree
211	A1	0	6.24484 Hartree
212	B2	0	6.25409 Hartree
213	A2	0	6.29504 Hartree
214	A2	0	6.33933 Hartree
215	B1	0	6.34673 Hartree
216	A1	0	6.39840 Hartree
217	B2	0	6.40229 Hartree
218	B2	0	6.59788 Hartree
219	B1	0	6.66376 Hartree
220	A1	0	6.67349 Hartree
221	A1	0	6.70483 Hartree
222	A2	0	6.78170 Hartree
223	B1	0	6.79062 Hartree
224	A2	0	6.83462 Hartree
225	B2	0	6.93983 Hartree
226	B2	0	7.00265 Hartree
227	A1	0	7.01254 Hartree
228	A1	0	7.10817 Hartree
229	B2	0	7.20693 Hartree
230	A1	0	7.30828 Hartree
231	B2	0	7.34577 Hartree
232	A1	0	8.71293 Hartree
233	B2	0	10.27968 Hartree
234	A1	0	10.75339 Hartree
235	A1	0	11.24527 Hartree
236	A1	0	13.31730 Hartree
237	B2	0	13.52009 Hartree
238	B2	0	14.40115 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.77008
2	C	-0.25341
3	C	-0.25341
4	C	0.77008
5	O	-0.51707
6	O	-0.49672
7	H	0.23858
8	H	0.23858
9	O	-0.49672

Natural Atomic Orbitals

Display Range		- / 238
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999479376	-10.596996743 Hartree
2	C1 Val(2S)	0.806231312	-0.183819530 Hartree
3	C1 Ryd(4S)	0.006008378	1.955441067 Hartree
4	C1 Ryd(3S)	0.000093776	1.833237573 Hartree
5	C1 Val(2p)	0.761874831	-0.159447556 Hartree
6	C1 Ryd(3p)	0.000672967	0.841369418 Hartree
7	C1 Ryd(4p)	0.000360469	1.610402004 Hartree
8	C1 Val(2p)	0.744049250	-0.040161922 Hartree
9	C1 Ryd(3p)	0.012016690	1.393103281 Hartree
10	C1 Ryd(4p)	0.000234848	2.874552088 Hartree
11	C1 Val(2p)	0.886116457	-0.096486130 Hartree
12	C1 Ryd(3p)	0.006026687	1.380511344 Hartree
13	C1 Ryd(4p)	0.000180987	1.822294979 Hartree
14	C1 Ryd(4d)	0.002085011	3.070020860 Hartree
15	C1 Ryd(3d)	0.000148217	2.472895407 Hartree
16	C1 Ryd(4d)	0.000802672	2.553040939 Hartree
17	C1 Ryd(3d)	0.000027207	2.420798271 Hartree
18	C1 Ryd(4d)	0.001011800	4.337134981 Hartree
19	C1 Ryd(3d)	0.000214110	3.542945475 Hartree
20	C1 Ryd(4d)	0.000619083	5.244296539 Hartree
21	C1 Ryd(3d)	0.000279152	3.293065500 Hartree
22	C1 Ryd(4d)	0.000653616	3.981165105 Hartree
23	C1 Ryd(3d)	0.000266624	3.382241806 Hartree
24	C1 Ryd(4f)	0.000098942	4.030741460 Hartree
25	C1 Ryd(4f)	0.000045093	3.257976243 Hartree
26	C1 Ryd(4f)	0.000054626	4.621859261 Hartree
27	C1 Ryd(4f)	0.000085743	4.200818153 Hartree
28	C1 Ryd(4f)	0.000037049	3.541287081 Hartree
29	C1 Ryd(4f)	0.000103948	3.589560564 Hartree
30	C1 Ryd(4f)	0.000036988	3.730244358 Hartree
31	C2 Cor(1S)	1.999090053	-10.465272235 Hartree
32	C2 Val(2S)	1.042654907	-0.314928947 Hartree
33	C2 Ryd(3S)	0.002564340	1.726579963 Hartree
34	C2 Ryd(4S)	0.000081912	3.393536301 Hartree
35	C2 Val(2p)	0.955342327	-0.180790032 Hartree
36	C2 Ryd(3p)	0.000390033	0.710385087 Hartree
37	C2 Ryd(4p)	0.000103951	1.914430001 Hartree
38	C2 Val(2p)	1.120892848	-0.149900542 Hartree
39	C2 Ryd(3p)	0.003249918	1.356390532 Hartree
40	C2 Ryd(4p)	0.000199364	3.203409811 Hartree
41	C2 Val(2p)	1.116340099	-0.136810675 Hartree
42	C2 Ryd(3p)	0.003231274	1.365514135 Hartree
43	C2 Ryd(4p)	0.000099848	2.560983154 Hartree
44	C2 Ryd(3d)	0.001024767	1.183901840 Hartree
45	C2 Ryd(4d)	0.000118078	3.040594921 Hartree
46	C2 Ryd(3d)	0.000875325	1.129757879 Hartree
47	C2 Ryd(4d)	0.000108286	2.964490941 Hartree
48	C2 Ryd(3d)	0.000964838	1.869568145 Hartree
49	C2 Ryd(4d)	0.000639789	3.676294483 Hartree
50	C2 Ryd(3d)	0.001246523	2.697499439 Hartree
51	C2 Ryd(4d)	0.000161894	3.573117751 Hartree
52	C2 Ryd(3d)	0.002622586	2.099517888 Hartree
53	C2 Ryd(4d)	0.000168134	3.512929719 Hartree
54	C2 Ryd(4f)	0.000176793	4.039085034 Hartree
55	C2 Ryd(4f)	0.000173092	3.285339126 Hartree
56	C2 Ryd(4f)	0.000196793	4.628358803 Hartree
57	C2 Ryd(4f)	0.000280912	3.718498781 Hartree
58	C2 Ryd(4f)	0.000034911	3.347045492 Hartree
59	C2 Ryd(4f)	0.000114324	3.398086503 Hartree
60	C2 Ryd(4f)	0.000261206	3.794433924 Hartree
61	C3 Cor(1S)	1.999090053	-10.465272235 Hartree
62	C3 Val(2S)	1.042654907	-0.314928947 Hartree
63	C3 Ryd(3S)	0.002564340	1.726579963 Hartree
64	C3 Ryd(4S)	0.000081912	3.393536301 Hartree
65	C3 Val(2p)	0.955342327	-0.180790032 Hartree
66	C3 Ryd(3p)	0.000390033	0.710385087 Hartree
67	C3 Ryd(4p)	0.000103951	1.914430001 Hartree
68	C3 Val(2p)	1.120892848	-0.149900542 Hartree
69	C3 Ryd(3p)	0.003249918	1.356390532 Hartree
70	C3 Ryd(4p)	0.000199364	3.203409811 Hartree
71	C3 Val(2p)	1.116340099	-0.136810675 Hartree
72	C3 Ryd(3p)	0.003231274	1.365514135 Hartree
73	C3 Ryd(4p)	0.000099848	2.560983154 Hartree
74	C3 Ryd(3d)	0.001024767	1.183901840 Hartree
75	C3 Ryd(4d)	0.000118078	3.040594921 Hartree
76	C3 Ryd(3d)	0.000875325	1.129757879 Hartree
77	C3 Ryd(4d)	0.000108286	2.964490941 Hartree
78	C3 Ryd(3d)	0.000964838	1.869568145 Hartree
79	C3 Ryd(4d)	0.000639789	3.676294483 Hartree
80	C3 Ryd(3d)	0.001246523	2.697499439 Hartree
81	C3 Ryd(4d)	0.000161894	3.573117751 Hartree
82	C3 Ryd(3d)	0.002622586	2.099517888 Hartree
83	C3 Ryd(4d)	0.000168134	3.512929719 Hartree
84	C3 Ryd(4f)	0.000176793	4.039085034 Hartree
85	C3 Ryd(4f)	0.000173092	3.285339126 Hartree
86	C3 Ryd(4f)	0.000196793	4.628358803 Hartree
87	C3 Ryd(4f)	0.000280912	3.718498781 Hartree
88	C3 Ryd(4f)	0.000034911	3.347045492 Hartree
89	C3 Ryd(4f)	0.000114324	3.398086503 Hartree
90	C3 Ryd(4f)	0.000261206	3.794433924 Hartree
91	C4 Cor(1S)	1.999479376	-10.596996743 Hartree
92	C4 Val(2S)	0.806231312	-0.183819530 Hartree
93	C4 Ryd(4S)	0.006008378	1.955441067 Hartree
94	C4 Ryd(3S)	0.000093776	1.833237573 Hartree
95	C4 Val(2p)	0.761874831	-0.159447556 Hartree
96	C4 Ryd(3p)	0.000672967	0.841369418 Hartree
97	C4 Ryd(4p)	0.000360469	1.610402004 Hartree
98	C4 Val(2p)	0.744049250	-0.040161922 Hartree
99	C4 Ryd(3p)	0.012016690	1.393103281 Hartree
100	C4 Ryd(4p)	0.000234848	2.874552088 Hartree
101	C4 Val(2p)	0.886116457	-0.096486130 Hartree
102	C4 Ryd(3p)	0.006026687	1.380511344 Hartree
103	C4 Ryd(4p)	0.000180987	1.822294979 Hartree
104	C4 Ryd(4d)	0.002085011	3.070020860 Hartree
105	C4 Ryd(3d)	0.000148217	2.472895407 Hartree
106	C4 Ryd(4d)	0.000802672	2.553040939 Hartree
107	C4 Ryd(3d)	0.000027207	2.420798271 Hartree
108	C4 Ryd(4d)	0.001011800	4.337134981 Hartree
109	C4 Ryd(3d)	0.000214110	3.542945475 Hartree
110	C4 Ryd(4d)	0.000619083	5.244296539 Hartree
111	C4 Ryd(3d)	0.000279152	3.293065500 Hartree
112	C4 Ryd(4d)	0.000653616	3.981165105 Hartree
113	C4 Ryd(3d)	0.000266624	3.382241806 Hartree
114	C4 Ryd(4f)	0.000098942	4.030741460 Hartree
115	C4 Ryd(4f)	0.000045093	3.257976243 Hartree
116	C4 Ryd(4f)	0.000054626	4.621859261 Hartree
117	C4 Ryd(4f)	0.000085743	4.200818153 Hartree
118	C4 Ryd(4f)	0.000037049	3.541287081 Hartree
119	C4 Ryd(4f)	0.000103948	3.589560564 Hartree
120	C4 Ryd(4f)	0.000036988	3.730244358 Hartree
121	O5 Cor(1S)	1.999735975	-19.506373079 Hartree
122	O5 Val(2S)	1.656680462	-1.027352238 Hartree
123	O5 Ryd(3S)	0.001283161	2.307851283 Hartree
124	O5 Ryd(4S)	0.000011325	9.662145426 Hartree
125	O5 Val(2p)	1.770258458	-0.429851089 Hartree
126	O5 Ryd(3p)	0.001416041	0.879467049 Hartree
127	O5 Ryd(4p)	0.000032298	3.812155482 Hartree
128	O5 Val(2p)	1.357995440	-0.367049161 Hartree
129	O5 Ryd(3p)	0.001472427	1.555589602 Hartree
130	O5 Ryd(4p)	0.000163912	5.053958544 Hartree
131	O5 Val(2p)	1.704971252	-0.436943069 Hartree
132	O5 Ryd(3p)	0.001110993	1.046612552 Hartree
133	O5 Ryd(4p)	0.000192404	4.538687651 Hartree
134	O5 Ryd(3d)	0.000006964	1.571436592 Hartree
135	O5 Ryd(4d)	0.000046224	6.293306961 Hartree
136	O5 Ryd(3d)	0.007245987	1.521834942 Hartree
137	O5 Ryd(4d)	0.000094518	6.264677481 Hartree
138	O5 Ryd(3d)	0.007201514	2.311165921 Hartree
139	O5 Ryd(4d)	0.000107808	6.681449845 Hartree
140	O5 Ryd(3d)	0.001293857	1.895712007 Hartree
141	O5 Ryd(4d)	0.000035887	6.492034529 Hartree
142	O5 Ryd(3d)	0.004966207	1.822050212 Hartree
143	O5 Ryd(4d)	0.000030233	6.438273148 Hartree
144	O5 Ryd(4f)	0.000052513	5.516131003 Hartree
145	O5 Ryd(4f)	0.000038761	5.228425030 Hartree
146	O5 Ryd(4f)	0.000026722	5.873861582 Hartree
147	O5 Ryd(4f)	0.000230349	5.668685068 Hartree
148	O5 Ryd(4f)	0.000002621	5.523135617 Hartree
149	O5 Ryd(4f)	0.000219963	5.422398484 Hartree
150	O5 Ryd(4f)	0.000143896	5.474616806 Hartree
151	O6 Cor(1S)	1.999761538	-19.358148375 Hartree
152	O6 Val(2S)	1.690915109	-1.039045001 Hartree
153	O6 Ryd(3S)	0.000449897	2.806849131 Hartree
154	O6 Ryd(4S)	0.000028790	8.810069316 Hartree
155	O6 Val(2p)	1.377525759	-0.314092986 Hartree
156	O6 Ryd(3p)	0.000917745	0.850662037 Hartree
157	O6 Ryd(4p)	0.000006408	3.932658230 Hartree
158	O6 Val(2p)	1.600123957	-0.385442780 Hartree
159	O6 Ryd(3p)	0.001570415	1.022389701 Hartree
160	O6 Ryd(4p)	0.000101795	5.260784671 Hartree
161	O6 Val(2p)	1.798512824	-0.373674660 Hartree
162	O6 Ryd(3p)	0.001748308	0.999418206 Hartree
163	O6 Ryd(4p)	0.000037622	4.321253638 Hartree
164	O6 Ryd(3d)	0.005655685	1.674932906 Hartree
165	O6 Ryd(4d)	0.000046926	6.349134639 Hartree
166	O6 Ryd(3d)	0.001169178	1.570968465 Hartree
167	O6 Ryd(4d)	0.000019854	6.214723279 Hartree
168	O6 Ryd(3d)	0.006928384	2.005293052 Hartree
169	O6 Ryd(4d)	0.000032336	6.554532148 Hartree
170	O6 Ryd(3d)	0.006725115	2.003900830 Hartree
171	O6 Ryd(4d)	0.000030228	6.577588496 Hartree
172	O6 Ryd(3d)	0.003378927	1.770076047 Hartree
173	O6 Ryd(4d)	0.000032346	6.366756625 Hartree
174	O6 Ryd(4f)	0.000117755	5.425402048 Hartree
175	O6 Ryd(4f)	0.000012463	5.222485342 Hartree
176	O6 Ryd(4f)	0.000249853	5.789706116 Hartree
177	O6 Ryd(4f)	0.000193961	5.589336762 Hartree
178	O6 Ryd(4f)	0.000111941	5.439712194 Hartree
179	O6 Ryd(4f)	0.000169302	5.604700958 Hartree
180	O6 Ryd(4f)	0.000149458	5.649990172 Hartree
181	H7 Val(1S)	0.759705776	0.015044759 Hartree
182	H7 Ryd(2S)	0.000483938	0.889384270 Hartree
183	H7 Ryd(3S)	0.000191906	1.894880386 Hartree
184	H7 Ryd(3p)	0.000010841	3.809002123 Hartree
185	H7 Ryd(2p)	0.000174022	1.468517324 Hartree
186	H7 Ryd(3p)	0.000180724	4.103325603 Hartree
187	H7 Ryd(2p)	0.000054210	3.227213723 Hartree
188	H7 Ryd(3p)	0.000257943	4.180543261 Hartree
189	H7 Ryd(2p)	0.000106050	3.794389635 Hartree
190	H7 Ryd(3d)	0.000011094	3.646409846 Hartree
191	H7 Ryd(3d)	0.000045307	3.752982829 Hartree
192	H7 Ryd(3d)	0.000087054	4.110110807 Hartree
193	H7 Ryd(3d)	0.000040587	3.815087473 Hartree
194	H7 Ryd(3d)	0.000067548	4.091396719 Hartree
195	H8 Val(1S)	0.759705776	0.015044759 Hartree
196	H8 Ryd(2S)	0.000483938	0.889384270 Hartree
197	H8 Ryd(3S)	0.000191906	1.894880386 Hartree
198	H8 Ryd(3p)	0.000010841	3.809002123 Hartree
199	H8 Ryd(2p)	0.000174022	1.468517324 Hartree
200	H8 Ryd(3p)	0.000180724	4.103325602 Hartree
201	H8 Ryd(2p)	0.000054210	3.227213723 Hartree
202	H8 Ryd(3p)	0.000257943	4.180543261 Hartree
203	H8 Ryd(2p)	0.000106050	3.794389636 Hartree
204	H8 Ryd(3d)	0.000011094	3.646409846 Hartree
205	H8 Ryd(3d)	0.000045307	3.752982829 Hartree
206	H8 Ryd(3d)	0.000087054	4.110110807 Hartree
207	H8 Ryd(3d)	0.000040587	3.815087473 Hartree
208	H8 Ryd(3d)	0.000067548	4.091396719 Hartree
209	O9 Cor(1S)	1.999761538	-19.358148375 Hartree
210	O9 Val(2S)	1.690915109	-1.039045001 Hartree
211	O9 Ryd(3S)	0.000449897	2.806849131 Hartree
212	O9 Ryd(4S)	0.000028790	8.810069316 Hartree
213	O9 Val(2p)	1.377525759	-0.314092986 Hartree
214	O9 Ryd(3p)	0.000917745	0.850662037 Hartree
215	O9 Ryd(4p)	0.000006408	3.932658230 Hartree
216	O9 Val(2p)	1.600123957	-0.385442780 Hartree
217	O9 Ryd(3p)	0.001570415	1.022389701 Hartree
218	O9 Ryd(4p)	0.000101795	5.260784671 Hartree
219	O9 Val(2p)	1.798512824	-0.373674660 Hartree
220	O9 Ryd(3p)	0.001748308	0.999418206 Hartree
221	O9 Ryd(4p)	0.000037622	4.321253638 Hartree
222	O9 Ryd(3d)	0.005655685	1.674932906 Hartree
223	O9 Ryd(4d)	0.000046926	6.349134639 Hartree
224	O9 Ryd(3d)	0.001169178	1.570968465 Hartree
225	O9 Ryd(4d)	0.000019854	6.214723279 Hartree
226	O9 Ryd(3d)	0.006928384	2.005293052 Hartree
227	O9 Ryd(4d)	0.000032336	6.554532148 Hartree
228	O9 Ryd(3d)	0.006725115	2.003900830 Hartree
229	O9 Ryd(4d)	0.000030228	6.577588496 Hartree
230	O9 Ryd(3d)	0.003378927	1.770076047 Hartree
231	O9 Ryd(4d)	0.000032346	6.366756625 Hartree
232	O9 Ryd(4f)	0.000117755	5.425402048 Hartree
233	O9 Ryd(4f)	0.000012463	5.222485342 Hartree
234	O9 Ryd(4f)	0.000249853	5.789706116 Hartree
235	O9 Ryd(4f)	0.000193961	5.589336762 Hartree
236	O9 Ryd(4f)	0.000111941	5.439712194 Hartree
237	O9 Ryd(4f)	0.000169302	5.604700958 Hartree
238	O9 Ryd(4f)	0.000149458	5.649990172 Hartree

Natural Hybrid Orbitals

Display Range		- / 238
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(36.32%)p1.75(63.63%)d0.00(0.05%)	1.006666102	-0.188243127 Hartree
2	BD(1)C2(C1)	1.054320366	-0.186504555 Hartree
3	BD(1)C1(O5) 1s(27.23%)p2.67(72.70%)d0.00(0.07%)	0.714650413	-0.102436153 Hartree
4	BD(1)O5(C1)	1.385095526	-0.545727877 Hartree
5	BD(1)C1(O9) 1s(36.43%)p1.74(63.52%)d0.00(0.04%)	0.720049292	-0.004177307 Hartree
6	BD(1)O9(C1)	1.290212624	-0.573617230 Hartree
7	BD(2)C1(O9) 1s(0.00%)p1.00(99.84%)d0.00(0.15%)	0.762634588	-0.157814116 Hartree
8	BD(2)O9(C1)	1.384382443	-0.318658009 Hartree
9	BD(1)C2(C3) 2s(38.07%)p1.62(61.78%)d0.00(0.13%)	0.997633956	-0.140444933 Hartree
10	BD(1)C3(C2)	0.997633956	-0.140444933 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.81%)d0.00(0.16%)	0.957242889	-0.180513863 Hartree
12	BD(2)C3(C2)	0.957242889	-0.180513863 Hartree
13	BD(1)C2(H8) 2s(33.49%)p1.98(66.43%)d0.00(0.05%)	1.236275832	-0.240965971 Hartree
14	BD(1)H8(C2)	0.760216360	0.016736607 Hartree
15	BD(1)C3(C4) 3s(28.41%)p2.51(71.38%)d0.01(0.19%)	1.054320366	-0.186504555 Hartree
16	BD(1)C4(C3)	1.006666102	-0.188243127 Hartree
17	BD(1)C3(H7) 3s(33.49%)p1.98(66.43%)d0.00(0.05%)	1.236275832	-0.240965971 Hartree
18	BD(1)H7(C3)	0.760216360	0.016736607 Hartree
19	BD(1)C4(O5) 4s(27.23%)p2.67(72.70%)d0.00(0.07%)	0.714650413	-0.102436153 Hartree
20	BD(1)O5(C4)	1.385095526	-0.545727877 Hartree
21	BD(1)C4(O6) 4s(36.43%)p1.74(63.52%)d0.00(0.04%)	0.720049292	-0.004177307 Hartree
22	BD(1)O6(C4)	1.290212624	-0.573617230 Hartree
23	BD(2)C4(O6) 4s(0.00%)p1.00(99.84%)d0.00(0.15%)	0.762634588	-0.157814116 Hartree
24	BD(2)O6(C4)	1.384382443	-0.318658009 Hartree
25	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999481388	-10.597081323 Hartree
26	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999092843	-10.465796903 Hartree
27	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999092843	-10.465796903 Hartree
28	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999481388	-10.597081323 Hartree
29	CR(1)O5 s(100.00%)	1.999735894	-19.507245532 Hartree
30	CR(1)O6 s(100.00%)p0.00(0.00%)	1.999759689	-19.359628352 Hartree
31	CR(1)O9 s(100.00%)p0.00(0.00%)	1.999759689	-19.359628352 Hartree
32	LP(1)O5 s(44.98%)p1.22(54.87%)d0.00(0.15%)	1.963193991	-0.743035240 Hartree
33	LP(2)O5 s(0.00%)p1.00(99.61%)d0.00(0.38%)	1.777442355	-0.433510717 Hartree
34	LP(1)O6 s(58.36%)p0.71(41.52%)d0.00(0.12%)	1.978894905	-0.849579540 Hartree
35	LP(2)O6 s(0.01%)p1.00(99.66%)d0.00(0.32%)	1.839214026	-0.375265808 Hartree
36	LP(1)O9 s(58.36%)p0.71(41.52%)d0.00(0.12%)	1.978894905	-0.849579540 Hartree
37	LP(2)O9 s(0.01%)p1.00(99.66%)d0.00(0.32%)	1.839214026	-0.375265808 Hartree
38	RY*(1)C1 s(19.81%)p4.00(79.32%)d0.04(0.83%)	0.013726360	1.340047528 Hartree
39	RY*(2)C1 s(7.49%)p10.55(79.04%)d1.73(12.96%)	0.005560841	1.646530235 Hartree
40	RY*(3)C1 s(0.00%)p1.00(3.78%)d24.43(92.37%)	0.002587640	2.453725052 Hartree
41	RY*(4)C1 s(34.07%)p0.37(12.64%)d1.55(52.79%)	0.001903995	3.369233166 Hartree
42	RY*(5)C1 s(26.63%)p0.98(26.11%)d1.73(46.17%)	0.001242378	2.878554931 Hartree
43	RY*(6)C1 s(0.00%)p1.00(6.00%)d14.63(87.77%)	0.000760345	2.177653119 Hartree
44	RY*(7)C1 s(15.11%)p0.06(0.92%)d3.89(58.82%)	0.000215497	3.140667416 Hartree
45	RY*(8)C1 s(0.00%)p1.00(92.13%)d0.08(7.50%)	0.000174891	1.087055007 Hartree
46	RY*(9)C1 s(3.49%)p4.67(16.27%)d20.11(70.09%)	0.000136867	4.088955109 Hartree
47	RY*(10)C1 s(1.55%)p21.00(32.50%)d32.43(50.20%)	0.000060169	3.838325236 Hartree
48	RY*(11)C1 s(60.60%)p0.27(16.46%)d0.36(21.95%)	0.000031500	1.796307171 Hartree
49	RY*(12)C1 s(1.40%)p9.21(12.87%)d41.76(58.33%)	0.000011234	3.542097173 Hartree
50	RY*(13)C1 s(11.34%)p6.32(71.73%)d1.40(15.87%)	0.000004588	3.235886937 Hartree
51	RY*(14)C1 s(0.00%)p1.00(0.30%)d99.99(99.66%)	0.000000000	2.808404565 Hartree
52	RY*(15)C1 s(3.70%)p11.34(41.90%)d4.81(17.76%)	0.000004185	3.607419543 Hartree
53	RY*(16)C1 s(2.09%)p0.65(1.37%)d41.24(86.21%)	0.000000986	3.260585617 Hartree
54	RY*(17)C1 s(0.00%)p1.00(95.26%)d0.05(4.65%)	0.000000000	1.736878990 Hartree
55	RY*(18)C1 s(10.03%)p0.26(2.63%)d8.68(87.08%)	0.000004390	3.048324728 Hartree
56	RY*(19)C1 s(0.00%)p1.00(0.92%)d99.99(98.98%)	0.000000000	2.591623731 Hartree
57	RY*(20)C1 s(0.00%)p1.00(0.73%)d4.69(3.41%)	0.000000000	3.277548612 Hartree
58	RY*(21)C1 s(0.33%)p8.23(2.75%)d14.54(4.85%)	0.000001482	4.493398712 Hartree
59	RY*(22)C1 s(1.12%)p2.06(2.32%)d4.18(4.70%)	0.000004837	4.133833660 Hartree
60	RY*(23)C1 s(0.00%)p1.00(0.16%)d17.61(2.77%)	0.000000000	3.598667656 Hartree
61	RY*(24)C1 s(0.00%)p1.00(0.88%)d3.08(2.72%)	0.000000000	3.624160614 Hartree
62	RY*(25)C1 s(1.26%)p1.05(1.32%)d8.95(11.25%)	0.000001941	4.177959393 Hartree
63	RY*(1)C2 s(15.33%)p4.52(69.33%)d0.93(14.19%)	0.003257594	2.071386467 Hartree
64	RY*(2)C2 s(4.21%)p21.25(89.42%)d1.39(5.84%)	0.002400090	1.634678593 Hartree
65	RY*(3)C2 s(68.01%)p0.23(15.35%)d0.21(14.52%)	0.000789960	1.729211017 Hartree
66	RY*(4)C2 s(5.87%)p1.91(11.19%)d13.39(78.63%)	0.000672367	3.067512905 Hartree
67	RY*(5)C2 s(0.00%)p1.00(4.01%)d22.30(89.50%)	0.000656089	1.193384699 Hartree
68	RY*(6)C2 s(2.59%)p5.54(14.37%)d30.74(79.70%)	0.000502065	1.811587783 Hartree
69	RY*(7)C2 s(0.00%)p1.00(80.79%)d0.17(13.81%)	0.000316949	0.800047708 Hartree
70	RY*(8)C2 s(40.06%)p0.70(28.21%)d0.49(19.46%)	0.000078596	2.371323813 Hartree
71	RY*(9)C2 s(0.00%)p1.00(24.34%)d2.46(59.94%)	0.000069167	2.734632908 Hartree
72	RY*(10)C2 s(6.37%)p4.64(29.54%)d7.61(48.49%)	0.000044788	3.242207287 Hartree
73	RY*(11)C2 s(7.89%)p0.70(5.55%)d7.54(59.46%)	0.000017454	3.685741664 Hartree
74	RY*(12)C2 s(6.40%)p6.66(42.64%)d6.13(39.21%)	0.000022853	2.814964128 Hartree
75	RY*(13)C2 s(0.00%)p1.00(64.84%)d0.54(34.82%)	0.000000000	2.364217460 Hartree
76	RY*(14)C2 s(0.63%)p96.85(60.86%)d36.13(22.70%)	0.000004852	2.973332586 Hartree
77	RY*(15)C2 s(0.00%)p1.00(8.56%)d10.66(91.29%)	0.000000000	1.035945740 Hartree
78	RY*(16)C2 s(3.00%)p0.16(0.49%)d31.72(95.10%)	0.000002133	3.905511649 Hartree
79	RY*(17)C2 s(0.00%)p1.00(8.99%)d10.12(91.00%)	0.000000000	3.115698233 Hartree
80	RY*(18)C2 s(15.18%)p1.36(20.66%)d4.19(63.63%)	0.000000727	3.056229654 Hartree
81	RY*(19)C2 s(1.24%)p4.07(5.05%)d23.33(28.92%)	0.000002430	3.173024337 Hartree
82	RY*(20)C2 s(0.00%)p1.00(6.98%)d2.09(14.57%)	0.000000000	3.140257987 Hartree
83	RY*(21)C2 s(10.05%)p0.17(1.75%)d0.88(8.84%)	0.000002895	4.616392203 Hartree
84	RY*(22)C2 s(5.57%)p0.25(1.38%)d3.46(19.25%)	0.000001438	3.186893630 Hartree
85	RY*(23)C2 s(0.00%)p1.00(1.65%)d2.77(4.57%)	0.000000000	3.199083047 Hartree
86	RY*(24)C2 s(0.00%)p1.00(0.02%)d17.15(0.34%)	0.000000000	3.390487840 Hartree
87	RY*(25)C2 s(7.63%)p0.61(4.64%)d0.22(1.70%)	0.000000793	3.842520109 Hartree
88	RY*(1)C3 s(15.33%)p4.52(69.33%)d0.93(14.19%)	0.003257594	2.071386467 Hartree
89	RY*(2)C3 s(4.21%)p21.25(89.42%)d1.39(5.84%)	0.002400090	1.634678593 Hartree
90	RY*(3)C3 s(68.01%)p0.23(15.35%)d0.21(14.52%)	0.000789960	1.729211017 Hartree
91	RY*(4)C3 s(5.87%)p1.91(11.19%)d13.39(78.63%)	0.000672367	3.067512906 Hartree
92	RY*(5)C3 s(0.00%)p1.00(4.01%)d22.30(89.50%)	0.000656089	1.193384699 Hartree
93	RY*(6)C3 s(2.59%)p5.54(14.37%)d30.74(79.70%)	0.000502065	1.811587783 Hartree
94	RY*(7)C3 s(0.00%)p1.00(80.79%)d0.17(13.81%)	0.000316949	0.800047708 Hartree
95	RY*(8)C3 s(40.06%)p0.70(28.21%)d0.49(19.46%)	0.000078596	2.371323810 Hartree
96	RY*(9)C3 s(0.00%)p1.00(24.34%)d2.46(59.94%)	0.000069167	2.734632908 Hartree
97	RY*(10)C3 s(6.37%)p4.64(29.54%)d7.61(48.49%)	0.000044788	3.242207288 Hartree
98	RY*(11)C3 s(7.89%)p0.70(5.55%)d7.54(59.46%)	0.000017454	3.685741658 Hartree
99	RY*(12)C3 s(6.40%)p6.66(42.64%)d6.13(39.21%)	0.000022853	2.814964138 Hartree
100	RY*(13)C3 s(0.00%)p1.00(64.84%)d0.54(34.82%)	0.000000000	2.364217460 Hartree
101	RY*(14)C3 s(0.63%)p96.85(60.86%)d36.13(22.70%)	0.000004852	2.973332591 Hartree
102	RY*(15)C3 s(0.00%)p1.00(8.56%)d10.66(91.29%)	0.000000000	1.035945740 Hartree
103	RY*(16)C3 s(3.00%)p0.16(0.49%)d31.72(95.10%)	0.000002133	3.905511648 Hartree
104	RY*(17)C3 s(0.00%)p1.00(8.99%)d10.12(91.00%)	0.000000000	3.115698233 Hartree
105	RY*(18)C3 s(15.18%)p1.36(20.66%)d4.19(63.63%)	0.000000727	3.056229651 Hartree
106	RY*(19)C3 s(1.24%)p4.07(5.05%)d23.33(28.92%)	0.000002430	3.173024338 Hartree
107	RY*(20)C3 s(0.00%)p1.00(6.98%)d2.09(14.57%)	0.000000000	3.140257987 Hartree
108	RY*(21)C3 s(10.05%)p0.17(1.75%)d0.88(8.84%)	0.000002895	4.616392207 Hartree
109	RY*(22)C3 s(5.57%)p0.25(1.38%)d3.46(19.25%)	0.000001438	3.186893623 Hartree
110	RY*(23)C3 s(0.00%)p1.00(1.65%)d2.77(4.57%)	0.000000000	3.199083047 Hartree
111	RY*(24)C3 s(0.00%)p1.00(0.02%)d17.15(0.34%)	0.000000000	3.390487840 Hartree
112	RY*(25)C3 s(7.63%)p0.61(4.64%)d0.22(1.70%)	0.000000793	3.842520110 Hartree
113	RY*(1)C4 s(19.81%)p4.00(79.32%)d0.04(0.83%)	0.013726360	1.340047528 Hartree
114	RY*(2)C4 s(7.49%)p10.55(79.04%)d1.73(12.96%)	0.005560841	1.646530235 Hartree
115	RY*(3)C4 s(0.00%)p1.00(3.78%)d24.43(92.37%)	0.002587640	2.453725052 Hartree
116	RY*(4)C4 s(34.07%)p0.37(12.64%)d1.55(52.79%)	0.001903995	3.369233166 Hartree
117	RY*(5)C4 s(26.63%)p0.98(26.11%)d1.73(46.17%)	0.001242378	2.878554931 Hartree
118	RY*(6)C4 s(0.00%)p1.00(6.00%)d14.63(87.77%)	0.000760345	2.177653119 Hartree
119	RY*(7)C4 s(15.11%)p0.06(0.92%)d3.89(58.82%)	0.000215497	3.140667417 Hartree
120	RY*(8)C4 s(0.00%)p1.00(92.13%)d0.08(7.50%)	0.000174891	1.087055007 Hartree
121	RY*(9)C4 s(3.49%)p4.67(16.27%)d20.11(70.09%)	0.000136867	4.088955109 Hartree
122	RY*(10)C4 s(1.55%)p21.00(32.50%)d32.43(50.20%)	0.000060169	3.838325228 Hartree
123	RY*(11)C4 s(60.60%)p0.27(16.46%)d0.36(21.95%)	0.000031500	1.796307159 Hartree
124	RY*(12)C4 s(1.40%)p9.21(12.87%)d41.76(58.33%)	0.000011234	3.542097173 Hartree
125	RY*(13)C4 s(11.34%)p6.32(71.73%)d1.40(15.87%)	0.000004588	3.235886940 Hartree
126	RY*(14)C4 s(0.00%)p1.00(0.30%)d99.99(99.66%)	0.000000000	2.808404565 Hartree
127	RY*(15)C4 s(3.70%)p11.34(41.90%)d4.81(17.76%)	0.000004185	3.607419548 Hartree
128	RY*(16)C4 s(2.09%)p0.65(1.37%)d41.24(86.21%)	0.000000986	3.260585622 Hartree
129	RY*(17)C4 s(0.00%)p1.00(95.26%)d0.05(4.65%)	0.000000000	1.736878990 Hartree
130	RY*(18)C4 s(10.03%)p0.26(2.63%)d8.68(87.08%)	0.000004390	3.048324731 Hartree
131	RY*(19)C4 s(0.00%)p1.00(0.92%)d99.99(98.98%)	0.000000000	2.591623731 Hartree
132	RY*(20)C4 s(0.00%)p1.00(0.73%)d4.69(3.41%)	0.000000000	3.277548612 Hartree
133	RY*(21)C4 s(0.33%)p8.23(2.75%)d14.54(4.85%)	0.000001482	4.493398720 Hartree
134	RY*(22)C4 s(1.12%)p2.06(2.32%)d4.18(4.70%)	0.000004837	4.133833661 Hartree
135	RY*(23)C4 s(0.00%)p1.00(0.16%)d17.61(2.77%)	0.000000000	3.598667656 Hartree
136	RY*(24)C4 s(0.00%)p1.00(0.88%)d3.08(2.72%)	0.000000000	3.624160614 Hartree
137	RY*(25)C4 s(1.26%)p1.05(1.32%)d8.95(11.25%)	0.000001941	4.177959387 Hartree
138	RY*(1)O5 s(80.85%)p0.08(6.73%)d0.15(11.81%)	0.001408943	2.377634786 Hartree
139	RY*(2)O5 s(0.00%)p1.00(81.04%)d0.23(18.76%)	0.001396910	1.274530209 Hartree
140	RY*(3)O5 s(0.00%)p1.00(87.24%)d0.13(11.29%)	0.001205502	2.214605342 Hartree
141	RY*(4)O5 s(6.73%)p12.12(81.54%)d1.43(9.63%)	0.001213188	1.398327961 Hartree
142	RY*(5)O5 s(0.00%)p1.00(18.19%)d4.31(78.46%)	0.000466761	1.489926155 Hartree
143	RY*(6)O5 s(0.00%)p1.00(29.69%)d2.36(69.95%)	0.000451639	2.852823197 Hartree
144	RY*(7)O5 s(8.17%)p1.48(12.10%)d9.59(78.37%)	0.000201666	2.592031319 Hartree
145	RY*(8)O5 s(2.89%)p1.21(3.50%)d29.86(86.27%)	0.000051340	2.321333547 Hartree
146	RY*(9)O5 s(0.00%)p0.00(0.00%)d1.00(95.30%)	0.000055809	5.830494608 Hartree
147	RY*(10)O5 s(0.00%)p1.00(53.11%)d0.81(42.80%)	0.000032441	4.575606546 Hartree
148	RY*(11)O5 s(95.28%)p0.01(0.83%)d0.04(3.70%)	0.000000716	9.587854597 Hartree
149	RY*(12)O5 s(0.00%)p1.00(1.47%)d67.11(98.53%)	0.000000000	6.028324565 Hartree
150	RY*(13)O5 s(2.84%)p32.16(91.30%)d2.04(5.80%)	0.000005673	4.187177479 Hartree
151	RY*(14)O5 s(0.00%)p1.00(27.96%)d2.58(72.04%)	0.000003305	6.077920268 Hartree
152	RY*(15)O5 s(0.00%)p0.00(0.00%)d1.00(99.33%)	0.000000000	2.095502047 Hartree
153	RY*(16)O5 s(0.97%)p0.67(0.64%)d99.99(98.38%)	0.000001097	6.356936796 Hartree
154	RY*(17)O5 s(0.00%)p1.00(99.18%)d0.01(0.79%)	0.000000000	3.813837850 Hartree
155	RY*(18)O5 s(0.44%)p7.17(3.14%)d99.99(96.42%)	0.000000342	5.948842098 Hartree
156	RY*(19)O5 s(1.03%)p0.30(0.31%)d3.58(3.68%)	0.000000523	5.279561827 Hartree
157	RY*(20)O5 s(0.00%)p1.00(0.12%)d21.95(2.60%)	0.000000000	5.134894939 Hartree
158	RY*(21)O5 s(0.00%)p1.00(1.61%)d1.93(3.11%)	0.000005268	5.836593816 Hartree
159	RY*(22)O5 s(0.88%)p0.22(0.19%)d6.33(5.59%)	0.000001454	5.343689477 Hartree
160	RY*(23)O5 s(0.00%)p0.00(0.00%)d1.00(5.37%)	0.000000000	5.461882513 Hartree
161	RY*(24)O5 s(0.00%)p1.00(0.40%)d1.23(0.49%)	0.000000000	5.391104377 Hartree
162	RY*(25)O5 s(0.00%)p1.00(0.88%)d0.38(0.34%)	0.000002302	5.391905103 Hartree
163	RY*(1)O6 s(0.38%)p99.99(97.61%)d5.17(1.99%)	0.002132439	1.166357526 Hartree
164	RY*(2)O6 s(0.00%)p1.00(82.13%)d0.21(17.13%)	0.001146829	1.343341978 Hartree
165	RY*(3)O6 s(75.06%)p0.19(14.02%)d0.14(10.84%)	0.000495528	2.813981370 Hartree
166	RY*(4)O6 s(12.20%)p2.36(28.76%)d4.61(56.23%)	0.000182137	2.057089306 Hartree
167	RY*(5)O6 s(28.01%)p2.31(64.64%)d0.21(6.00%)	0.000103203	5.733079868 Hartree
168	RY*(6)O6 s(0.00%)p1.00(2.97%)d31.21(92.58%)	0.000100718	1.800053558 Hartree
169	RY*(7)O6 s(1.53%)p4.55(6.94%)d57.13(87.20%)	0.000059625	2.768330586 Hartree
170	RY*(8)O6 s(3.62%)p4.72(17.08%)d19.92(72.11%)	0.000023003	2.479949015 Hartree
171	RY*(9)O6 s(0.00%)p1.00(11.85%)d7.43(88.06%)	0.000004745	1.535377466 Hartree
172	RY*(10)O6 s(0.00%)p1.00(4.01%)d23.93(95.99%)	0.000000336	6.174346927 Hartree
173	RY*(11)O6 s(0.00%)p1.00(98.82%)d0.01(1.14%)	0.000000094	3.851521621 Hartree
174	RY*(12)O6 s(0.00%)p1.00(0.17%)d99.99(99.83%)	0.000000000	6.088798876 Hartree
175	RY*(13)O6 s(68.12%)p0.28(18.93%)d0.19(12.92%)	0.000003375	6.693921843 Hartree
176	RY*(14)O6 s(0.65%)p4.63(3.02%)d99.99(96.31%)	0.000000613	6.260300688 Hartree
177	RY*(15)O6 s(3.64%)p16.16(58.82%)d10.32(37.54%)	0.000000999	2.936530572 Hartree
178	RY*(16)O6 s(1.40%)p0.79(1.11%)d69.75(97.46%)	0.000000332	6.306141129 Hartree
179	RY*(17)O6 s(4.07%)p21.20(86.40%)d2.33(9.50%)	0.000003591	3.814898072 Hartree
180	RY*(18)O6 s(0.26%)p8.64(2.24%)d99.99(97.43%)	0.000000169	6.098839154 Hartree
181	RY*(19)O6 s(0.50%)p0.29(0.14%)d10.22(5.08%)	0.000000225	5.227439366 Hartree
182	RY*(20)O6 s(0.00%)p1.00(0.05%)d20.71(1.09%)	0.000000000	5.181246433 Hartree
183	RY*(21)O6 s(0.07%)p5.79(0.43%)d44.01(3.27%)	0.000001257	5.606565174 Hartree
184	RY*(22)O6 s(0.06%)p3.81(0.22%)d56.77(3.25%)	0.000000258	5.437974575 Hartree
185	RY*(23)O6 s(0.00%)p1.00(0.05%)d75.42(3.41%)	0.000000019	5.313435918 Hartree
186	RY*(24)O6 s(0.00%)p1.00(0.42%)d0.76(0.32%)	0.000000077	5.576420296 Hartree
187	RY*(25)O6 s(0.55%)p1.25(0.69%)d3.18(1.75%)	0.000000620	5.553728830 Hartree
188	RY*(1)H7 s(93.18%)p0.05(4.46%)d0.03(2.36%)	0.000514600	0.900537857 Hartree
189	RY*(2)H7 s(65.26%)p0.46(30.05%)d0.07(4.69%)	0.000245633	2.546851945 Hartree
190	RY*(3)H7 s(0.00%)p1.00(79.63%)d0.26(20.37%)	0.000224248	1.518982384 Hartree
191	RY*(4)H7 s(27.48%)p1.44(39.64%)d1.20(32.88%)	0.000133719	2.145829927 Hartree
192	RY*(5)H7 s(2.07%)p22.66(46.90%)d24.66(51.03%)	0.000034648	4.060787326 Hartree
193	RY*(6)H7 s(3.47%)p22.70(78.88%)d5.08(17.65%)	0.000009736	4.094281729 Hartree
194	RY*(7)H7 s(1.41%)p67.32(94.97%)d2.56(3.62%)	0.000005061	3.792427917 Hartree
195	RY*(8)H7 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000003995	3.643357915 Hartree
196	RY*(9)H7 s(0.00%)p1.00(3.40%)d28.46(96.60%)	0.000005584	3.748703703 Hartree
197	RY*(10)H7 s(0.00%)p1.00(16.98%)d4.89(83.02%)	0.000007438	3.765868121 Hartree
198	RY*(11)H7 s(2.74%)p0.60(1.65%)d34.89(95.61%)	0.000002960	4.215197945 Hartree
199	RY*(12)H7 s(0.73%)p33.70(24.74%)d99.99(74.52%)	0.000011796	4.304302459 Hartree
200	RY*(13)H7 s(3.71%)p21.18(78.66%)d4.75(17.63%)	0.000001224	4.044422922 Hartree
201	RY*(1)H8 s(93.18%)p0.05(4.46%)d0.03(2.36%)	0.000514600	0.900537858 Hartree
202	RY*(2)H8 s(65.26%)p0.46(30.05%)d0.07(4.69%)	0.000245633	2.546851947 Hartree
203	RY*(3)H8 s(0.00%)p1.00(79.63%)d0.26(20.37%)	0.000224248	1.518982384 Hartree
204	RY*(4)H8 s(27.48%)p1.44(39.64%)d1.20(32.88%)	0.000133719	2.145829926 Hartree
205	RY*(5)H8 s(2.07%)p22.66(46.90%)d24.66(51.03%)	0.000034648	4.060787327 Hartree
206	RY*(6)H8 s(3.47%)p22.70(78.88%)d5.08(17.65%)	0.000009736	4.094281729 Hartree
207	RY*(7)H8 s(1.41%)p67.32(94.97%)d2.56(3.62%)	0.000005061	3.792427916 Hartree
208	RY*(8)H8 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000003995	3.643357915 Hartree
209	RY*(9)H8 s(0.00%)p1.00(3.40%)d28.46(96.60%)	0.000005584	3.748703703 Hartree
210	RY*(10)H8 s(0.00%)p1.00(16.98%)d4.89(83.02%)	0.000007438	3.765868121 Hartree
211	RY*(11)H8 s(2.74%)p0.60(1.65%)d34.89(95.61%)	0.000002960	4.215197946 Hartree
212	RY*(12)H8 s(0.73%)p33.70(24.74%)d99.99(74.52%)	0.000011796	4.304302458 Hartree
213	RY*(13)H8 s(3.71%)p21.18(78.66%)d4.75(17.63%)	0.000001224	4.044422921 Hartree
214	RY*(1)O9 s(0.38%)p99.99(97.61%)d5.17(1.99%)	0.002132439	1.166357526 Hartree
215	RY*(2)O9 s(0.00%)p1.00(82.13%)d0.21(17.13%)	0.001146829	1.343341978 Hartree
216	RY*(3)O9 s(75.06%)p0.19(14.02%)d0.14(10.84%)	0.000495528	2.813981370 Hartree
217	RY*(4)O9 s(12.20%)p2.36(28.76%)d4.61(56.23%)	0.000182137	2.057089307 Hartree
218	RY*(5)O9 s(28.01%)p2.31(64.64%)d0.21(6.00%)	0.000103203	5.733079869 Hartree
219	RY*(6)O9 s(0.00%)p1.00(2.97%)d31.21(92.58%)	0.000100718	1.800053558 Hartree
220	RY*(7)O9 s(1.53%)p4.55(6.94%)d57.13(87.20%)	0.000059625	2.768330586 Hartree
221	RY*(8)O9 s(3.62%)p4.72(17.08%)d19.92(72.11%)	0.000023003	2.479949015 Hartree
222	RY*(9)O9 s(0.00%)p1.00(11.85%)d7.43(88.06%)	0.000004745	1.535377466 Hartree
223	RY*(10)O9 s(0.00%)p1.00(4.01%)d23.93(95.99%)	0.000000336	6.174346927 Hartree
224	RY*(11)O9 s(0.00%)p1.00(98.82%)d0.01(1.14%)	0.000000094	3.851521621 Hartree
225	RY*(12)O9 s(0.00%)p1.00(0.17%)d99.99(99.83%)	0.000000000	6.088798876 Hartree
226	RY*(13)O9 s(68.12%)p0.28(18.93%)d0.19(12.92%)	0.000003375	6.693921841 Hartree
227	RY*(14)O9 s(0.65%)p4.63(3.02%)d99.99(96.31%)	0.000000613	6.260300688 Hartree
228	RY*(15)O9 s(3.64%)p16.16(58.82%)d10.32(37.54%)	0.000000999	2.936530572 Hartree
229	RY*(16)O9 s(1.40%)p0.79(1.11%)d69.75(97.46%)	0.000000332	6.306141129 Hartree
230	RY*(17)O9 s(4.07%)p21.20(86.40%)d2.33(9.50%)	0.000003591	3.814898072 Hartree
231	RY*(18)O9 s(0.26%)p8.64(2.24%)d99.99(97.43%)	0.000000169	6.098839154 Hartree
232	RY*(19)O9 s(0.50%)p0.29(0.14%)d10.22(5.08%)	0.000000225	5.227439366 Hartree
233	RY*(20)O9 s(0.00%)p1.00(0.05%)d20.71(1.09%)	0.000000000	5.181246433 Hartree
234	RY*(21)O9 s(0.07%)p5.79(0.43%)d44.01(3.27%)	0.000001257	5.606565174 Hartree
235	RY*(22)O9 s(0.06%)p3.81(0.22%)d56.77(3.25%)	0.000000258	5.437974575 Hartree
236	RY*(23)O9 s(0.00%)p1.00(0.05%)d75.42(3.41%)	0.000000019	5.313435918 Hartree
237	RY*(24)O9 s(0.00%)p1.00(0.42%)d0.76(0.32%)	0.000000077	5.576420296 Hartree
238	RY*(25)O9 s(0.55%)p1.25(0.69%)d3.18(1.75%)	0.000000620	5.553728830 Hartree

Natural Bond Orbitals

Display Range		- / 238
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	235, 236	1.980204660	-0.776053294 Hartree
2	BD(1)C1-O5	237, 238	1.987799119	-0.998223678 Hartree
3	BD(1)C1-O9	239, 240	1.997098212	-1.269251425 Hartree
4	BD(2)C1-O9	241, 242	1.975667989	-0.501332249 Hartree
5	BD(1)C2-C3	243, 244	1.986733124	-0.899542649 Hartree
6	BD(2)C2-C3	245, 246	1.881059776	-0.392237416 Hartree
7	BD(1)C2-H8	247, 248	1.982694270	-0.668820669 Hartree
8	BD(1)C3-C4	249, 250	1.980204660	-0.776053293 Hartree
9	BD(1)C3-H7	251, 252	1.982694271	-0.668820669 Hartree
10	BD(1)C4-O5	253, 254	1.987799119	-0.998223678 Hartree
11	BD(1)C4-O6	255, 256	1.997098212	-1.269251425 Hartree
12	BD(2)C4-O6	257, 258	1.975667989	-0.501332249 Hartree
13	CR(1)C1	259	1.999481388	-10.597081323 Hartree
14	CR(1)C2	260	1.999092843	-10.465796903 Hartree
15	CR(1)C3	261	1.999092843	-10.465796903 Hartree
16	CR(1)C4	262	1.999481388	-10.597081323 Hartree
17	CR(1)O5	263	1.999735894	-19.507245532 Hartree
18	CR(1)O6	264	1.999759689	-19.359628352 Hartree
19	CR(1)O9	265	1.999759688	-19.359628342 Hartree
20	LP(1)O5	266	1.963193991	-0.743035240 Hartree
21	LP(2)O5	267	1.777442355	-0.433510717 Hartree
22	LP(1)O6	268	1.978894905	-0.849579540 Hartree
23	LP(2)O6	269	1.839214026	-0.375265808 Hartree
24	LP(1)O9	270	1.978894904	-0.849579539 Hartree
25	LP(2)O9	271	1.839214026	-0.375265808 Hartree
26	RY*(1)C1	272	0.013726360	1.340047528 Hartree
27	RY*(2)C1	273	0.005560841	1.646530235 Hartree
28	RY*(3)C1	274	0.002587640	2.453725052 Hartree
29	RY*(4)C1	275	0.001903995	3.369233166 Hartree
30	RY*(5)C1	276	0.001242378	2.878554931 Hartree
31	RY*(6)C1	277	0.000760345	2.177653119 Hartree
32	RY*(7)C1	278	0.000215497	3.140667416 Hartree
33	RY*(8)C1	279	0.000174891	1.087055007 Hartree
34	RY*(9)C1	280	0.000136867	4.088955109 Hartree
35	RY*(10)C1	281	0.000060169	3.838325236 Hartree
36	RY*(11)C1	282	0.000031500	1.796307171 Hartree
37	RY*(12)C1	283	0.000011234	3.542097173 Hartree
38	RY*(13)C1	284	0.000004588	3.235886937 Hartree
39	RY*(14)C1	285	0.000000000	2.808404565 Hartree
40	RY*(15)C1	286	0.000004185	3.607419543 Hartree
41	RY*(16)C1	287	0.000000986	3.260585617 Hartree
42	RY*(17)C1	288	0.000000000	1.736878990 Hartree
43	RY*(18)C1	289	0.000004390	3.048324728 Hartree
44	RY*(19)C1	290	0.000000000	2.591623731 Hartree
45	RY*(20)C1	291	0.000000000	3.277548612 Hartree
46	RY*(21)C1	292	0.000001482	4.493398712 Hartree
47	RY*(22)C1	293	0.000004837	4.133833660 Hartree
48	RY*(23)C1	294	0.000000000	3.598667656 Hartree
49	RY*(24)C1	295	0.000000000	3.624160614 Hartree
50	RY*(25)C1	296	0.000001941	4.177959393 Hartree
51	RY*(1)C2	297	0.003257594	2.071386467 Hartree
52	RY*(2)C2	298	0.002400090	1.634678593 Hartree
53	RY*(3)C2	299	0.000789960	1.729211017 Hartree
54	RY*(4)C2	300	0.000672367	3.067512905 Hartree
55	RY*(5)C2	301	0.000656089	1.193384699 Hartree
56	RY*(6)C2	302	0.000502065	1.811587783 Hartree
57	RY*(7)C2	303	0.000316949	0.800047708 Hartree
58	RY*(8)C2	304	0.000078596	2.371323813 Hartree
59	RY*(9)C2	305	0.000069167	2.734632908 Hartree
60	RY*(10)C2	306	0.000044788	3.242207287 Hartree
61	RY*(11)C2	307	0.000017454	3.685741664 Hartree
62	RY*(12)C2	308	0.000022853	2.814964128 Hartree
63	RY*(13)C2	309	0.000000000	2.364217460 Hartree
64	RY*(14)C2	310	0.000004852	2.973332586 Hartree
65	RY*(15)C2	311	0.000000000	1.035945740 Hartree
66	RY*(16)C2	312	0.000002133	3.905511649 Hartree
67	RY*(17)C2	313	0.000000000	3.115698233 Hartree
68	RY*(18)C2	314	0.000000727	3.056229654 Hartree
69	RY*(19)C2	315	0.000002430	3.173024337 Hartree
70	RY*(20)C2	316	0.000000000	3.140257987 Hartree
71	RY*(21)C2	317	0.000002895	4.616392203 Hartree
72	RY*(22)C2	318	0.000001438	3.186893630 Hartree
73	RY*(23)C2	319	0.000000000	3.199083047 Hartree
74	RY*(24)C2	320	0.000000000	3.390487840 Hartree
75	RY*(25)C2	321	0.000000793	3.842520109 Hartree
76	RY*(1)C3	322	0.003257594	2.071386467 Hartree
77	RY*(2)C3	323	0.002400090	1.634678593 Hartree
78	RY*(3)C3	324	0.000789960	1.729211017 Hartree
79	RY*(4)C3	325	0.000672367	3.067512906 Hartree
80	RY*(5)C3	326	0.000656089	1.193384699 Hartree
81	RY*(6)C3	327	0.000502065	1.811587783 Hartree
82	RY*(7)C3	328	0.000316949	0.800047708 Hartree
83	RY*(8)C3	329	0.000078596	2.371323810 Hartree
84	RY*(9)C3	330	0.000069167	2.734632908 Hartree
85	RY*(10)C3	331	0.000044788	3.242207288 Hartree
86	RY*(11)C3	332	0.000017454	3.685741658 Hartree
87	RY*(12)C3	333	0.000022853	2.814964138 Hartree
88	RY*(13)C3	334	0.000000000	2.364217460 Hartree
89	RY*(14)C3	335	0.000004852	2.973332591 Hartree
90	RY*(15)C3	336	0.000000000	1.035945740 Hartree
91	RY*(16)C3	337	0.000002133	3.905511648 Hartree
92	RY*(17)C3	338	0.000000000	3.115698233 Hartree
93	RY*(18)C3	339	0.000000727	3.056229651 Hartree
94	RY*(19)C3	340	0.000002430	3.173024338 Hartree
95	RY*(20)C3	341	0.000000000	3.140257987 Hartree
96	RY*(21)C3	342	0.000002895	4.616392207 Hartree
97	RY*(22)C3	343	0.000001438	3.186893623 Hartree
98	RY*(23)C3	344	0.000000000	3.199083047 Hartree
99	RY*(24)C3	345	0.000000000	3.390487840 Hartree
100	RY*(25)C3	346	0.000000793	3.842520110 Hartree
101	RY*(1)C4	347	0.013726360	1.340047528 Hartree
102	RY*(2)C4	348	0.005560841	1.646530235 Hartree
103	RY*(3)C4	349	0.002587640	2.453725052 Hartree
104	RY*(4)C4	350	0.001903995	3.369233166 Hartree
105	RY*(5)C4	351	0.001242378	2.878554931 Hartree
106	RY*(6)C4	352	0.000760345	2.177653119 Hartree
107	RY*(7)C4	353	0.000215497	3.140667417 Hartree
108	RY*(8)C4	354	0.000174891	1.087055007 Hartree
109	RY*(9)C4	355	0.000136867	4.088955109 Hartree
110	RY*(10)C4	356	0.000060169	3.838325228 Hartree
111	RY*(11)C4	357	0.000031500	1.796307159 Hartree
112	RY*(12)C4	358	0.000011234	3.542097173 Hartree
113	RY*(13)C4	359	0.000004588	3.235886940 Hartree
114	RY*(14)C4	360	0.000000000	2.808404565 Hartree
115	RY*(15)C4	361	0.000004185	3.607419548 Hartree
116	RY*(16)C4	362	0.000000986	3.260585622 Hartree
117	RY*(17)C4	363	0.000000000	1.736878990 Hartree
118	RY*(18)C4	364	0.000004390	3.048324731 Hartree
119	RY*(19)C4	365	0.000000000	2.591623731 Hartree
120	RY*(20)C4	366	0.000000000	3.277548612 Hartree
121	RY*(21)C4	367	0.000001482	4.493398720 Hartree
122	RY*(22)C4	368	0.000004837	4.133833661 Hartree
123	RY*(23)C4	369	0.000000000	3.598667656 Hartree
124	RY*(24)C4	370	0.000000000	3.624160614 Hartree
125	RY*(25)C4	371	0.000001941	4.177959387 Hartree
126	RY*(1)O5	372	0.001408943	2.377634786 Hartree
127	RY*(2)O5	373	0.001396910	1.274530209 Hartree
128	RY*(3)O5	374	0.001205502	2.214605342 Hartree
129	RY*(4)O5	375	0.001213188	1.398327961 Hartree
130	RY*(5)O5	376	0.000466761	1.489926155 Hartree
131	RY*(6)O5	377	0.000451639	2.852823197 Hartree
132	RY*(7)O5	378	0.000201666	2.592031319 Hartree
133	RY*(8)O5	379	0.000051340	2.321333547 Hartree
134	RY*(9)O5	380	0.000055809	5.830494608 Hartree
135	RY*(10)O5	381	0.000032441	4.575606546 Hartree
136	RY*(11)O5	382	0.000000716	9.587854597 Hartree
137	RY*(12)O5	383	0.000000000	6.028324565 Hartree
138	RY*(13)O5	384	0.000005673	4.187177479 Hartree
139	RY*(14)O5	385	0.000003305	6.077920268 Hartree
140	RY*(15)O5	386	0.000000000	2.095502047 Hartree
141	RY*(16)O5	387	0.000001097	6.356936796 Hartree
142	RY*(17)O5	388	0.000000000	3.813837850 Hartree
143	RY*(18)O5	389	0.000000342	5.948842098 Hartree
144	RY*(19)O5	390	0.000000523	5.279561827 Hartree
145	RY*(20)O5	391	0.000000000	5.134894939 Hartree
146	RY*(21)O5	392	0.000005268	5.836593816 Hartree
147	RY*(22)O5	393	0.000001454	5.343689477 Hartree
148	RY*(23)O5	394	0.000000000	5.461882513 Hartree
149	RY*(24)O5	395	0.000000000	5.391104377 Hartree
150	RY*(25)O5	396	0.000002302	5.391905103 Hartree
151	RY*(1)O6	397	0.002132439	1.166357526 Hartree
152	RY*(2)O6	398	0.001146829	1.343341978 Hartree
153	RY*(3)O6	399	0.000495528	2.813981370 Hartree
154	RY*(4)O6	400	0.000182137	2.057089306 Hartree
155	RY*(5)O6	401	0.000103203	5.733079868 Hartree
156	RY*(6)O6	402	0.000100718	1.800053558 Hartree
157	RY*(7)O6	403	0.000059625	2.768330586 Hartree
158	RY*(8)O6	404	0.000023003	2.479949015 Hartree
159	RY*(9)O6	405	0.000004745	1.535377466 Hartree
160	RY*(10)O6	406	0.000000336	6.174346927 Hartree
161	RY*(11)O6	407	0.000000094	3.851521621 Hartree
162	RY*(12)O6	408	0.000000000	6.088798876 Hartree
163	RY*(13)O6	409	0.000003375	6.693921843 Hartree
164	RY*(14)O6	410	0.000000613	6.260300688 Hartree
165	RY*(15)O6	411	0.000000999	2.936530572 Hartree
166	RY*(16)O6	412	0.000000332	6.306141129 Hartree
167	RY*(17)O6	413	0.000003591	3.814898072 Hartree
168	RY*(18)O6	414	0.000000169	6.098839154 Hartree
169	RY*(19)O6	415	0.000000225	5.227439366 Hartree
170	RY*(20)O6	416	0.000000000	5.181246433 Hartree
171	RY*(21)O6	417	0.000001257	5.606565174 Hartree
172	RY*(22)O6	418	0.000000258	5.437974575 Hartree
173	RY*(23)O6	419	0.000000019	5.313435918 Hartree
174	RY*(24)O6	420	0.000000077	5.576420296 Hartree
175	RY*(25)O6	421	0.000000620	5.553728830 Hartree
176	RY*(1)H7	422	0.000514600	0.900537857 Hartree
177	RY*(2)H7	423	0.000245633	2.546851945 Hartree
178	RY*(3)H7	424	0.000224248	1.518982384 Hartree
179	RY*(4)H7	425	0.000133719	2.145829927 Hartree
180	RY*(5)H7	426	0.000034648	4.060787326 Hartree
181	RY*(6)H7	427	0.000009736	4.094281729 Hartree
182	RY*(7)H7	428	0.000005061	3.792427917 Hartree
183	RY*(8)H7	429	0.000003995	3.643357915 Hartree
184	RY*(9)H7	430	0.000005584	3.748703703 Hartree
185	RY*(10)H7	431	0.000007438	3.765868121 Hartree
186	RY*(11)H7	432	0.000002960	4.215197945 Hartree
187	RY*(12)H7	433	0.000011796	4.304302459 Hartree
188	RY*(13)H7	434	0.000001224	4.044422922 Hartree
189	RY*(1)H8	435	0.000514600	0.900537858 Hartree
190	RY*(2)H8	436	0.000245633	2.546851947 Hartree
191	RY*(3)H8	437	0.000224248	1.518982384 Hartree
192	RY*(4)H8	438	0.000133719	2.145829926 Hartree
193	RY*(5)H8	439	0.000034648	4.060787327 Hartree
194	RY*(6)H8	440	0.000009736	4.094281729 Hartree
195	RY*(7)H8	441	0.000005061	3.792427916 Hartree
196	RY*(8)H8	442	0.000003995	3.643357915 Hartree
197	RY*(9)H8	443	0.000005584	3.748703703 Hartree
198	RY*(10)H8	444	0.000007438	3.765868121 Hartree
199	RY*(11)H8	445	0.000002960	4.215197946 Hartree
200	RY*(12)H8	446	0.000011796	4.304302458 Hartree
201	RY*(13)H8	447	0.000001224	4.044422921 Hartree
202	RY*(1)O9	448	0.002132439	1.166357526 Hartree
203	RY*(2)O9	449	0.001146829	1.343341978 Hartree
204	RY*(3)O9	450	0.000495528	2.813981370 Hartree
205	RY*(4)O9	451	0.000182137	2.057089307 Hartree
206	RY*(5)O9	452	0.000103203	5.733079869 Hartree
207	RY*(6)O9	453	0.000100718	1.800053558 Hartree
208	RY*(7)O9	454	0.000059625	2.768330586 Hartree
209	RY*(8)O9	455	0.000023003	2.479949015 Hartree
210	RY*(9)O9	456	0.000004745	1.535377466 Hartree
211	RY*(10)O9	457	0.000000336	6.174346927 Hartree
212	RY*(11)O9	458	0.000000094	3.851521621 Hartree
213	RY*(12)O9	459	0.000000000	6.088798876 Hartree
214	RY*(13)O9	460	0.000003375	6.693921841 Hartree
215	RY*(14)O9	461	0.000000613	6.260300688 Hartree
216	RY*(15)O9	462	0.000000999	2.936530572 Hartree
217	RY*(16)O9	463	0.000000332	6.306141129 Hartree
218	RY*(17)O9	464	0.000003591	3.814898072 Hartree
219	RY*(18)O9	465	0.000000169	6.098839154 Hartree
220	RY*(19)O9	466	0.000000225	5.227439366 Hartree
221	RY*(20)O9	467	0.000000000	5.181246433 Hartree
222	RY*(21)O9	468	0.000001257	5.606565174 Hartree
223	RY*(22)O9	469	0.000000258	5.437974575 Hartree
224	RY*(23)O9	470	0.000000019	5.313435918 Hartree
225	RY*(24)O9	471	0.000000077	5.576420296 Hartree
226	RY*(25)O9	472	0.000000620	5.553728830 Hartree
227	BD*(1)C1-C2		0.080781808	0.401305612 Hartree
228	BD*(1)C1-O5		0.111946819	0.350059649 Hartree
229	BD*(1)C1-O9		0.013163704	0.691456889 Hartree
230	BD*(2)C1-O9		0.171349042	0.024860124 Hartree
231	BD*(1)C2-C3		0.008534787	0.618652783 Hartree
232	BD*(2)C2-C3		0.033426001	0.031209691 Hartree
233	BD*(1)C2-H8		0.013797921	0.444591305 Hartree
234	BD*(1)C3-C4		0.080781808	0.401305612 Hartree
235	BD*(1)C3-H7		0.013797921	0.444591305 Hartree
236	BD*(1)C4-O5		0.111946819	0.350059649 Hartree
237	BD*(1)C4-O6		0.013163704	0.691456889 Hartree
238	BD*(2)C4-O6		0.171349042	0.024860124 Hartree

Quote

BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS