WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	C₇H₈O
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-346.87709232 Hartree
Dipole Moment	1.3349 Debye
Server	batch (202850)
CPU time	491.2 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	5.0700279	0.16911792691
b	1.5656009	0.05222282476
c	1.2053931	0.04020758588

Partial Charges

Atom	Symbol	Charge
1	C	-0.143429
2	O	-0.445090
3	C	0.304038
4	C	0.088844
5	C	-0.311017
6	C	-0.090259
7	C	-0.056878
8	C	-0.160833
9	H	0.089531
10	H	0.082916
11	H	0.079845
12	H	0.081182
13	H	0.084518
14	H	0.135423
15	H	0.130604
16	H	0.130605

Molecular Orbitals

Display Range		- / 264
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.15784 Hartree
2	-	2	-10.23519 Hartree
3	-	2	-10.22712 Hartree
4	-	2	-10.17655 Hartree
5	-	2	-10.17526 Hartree
6	-	2	-10.17363 Hartree
7	-	2	-10.16959 Hartree
8	-	2	-10.16746 Hartree
9	-	2	-1.07188 Hartree
10	-	2	-0.85724 Hartree
11	-	2	-0.76245 Hartree
12	-	2	-0.75131 Hartree
13	-	2	-0.70070 Hartree
14	-	2	-0.61499 Hartree
15	-	2	-0.59588 Hartree
16	-	2	-0.54284 Hartree
17	-	2	-0.49074 Hartree
18	-	2	-0.48513 Hartree
19	-	2	-0.47532 Hartree
20	-	2	-0.45117 Hartree
21	-	2	-0.42923 Hartree
22	-	2	-0.41940 Hartree
23	-	2	-0.38468 Hartree
24	-	2	-0.37265 Hartree
25	-	2	-0.36373 Hartree
26	-	2	-0.33410 Hartree
27	-	2	-0.32786 Hartree
28	-	2	-0.25926 Hartree
29	-	2	-0.22839 Hartree
30	-	0	-0.01617 Hartree
31	-	0	-0.00167 Hartree
32	-	0	0.00060 Hartree
33	-	0	0.01419 Hartree
34	-	0	0.02236 Hartree
35	-	0	0.03508 Hartree
36	-	0	0.03911 Hartree
37	-	0	0.04434 Hartree
38	-	0	0.05015 Hartree
39	-	0	0.06969 Hartree
40	-	0	0.07254 Hartree
41	-	0	0.07415 Hartree
42	-	0	0.08772 Hartree
43	-	0	0.09153 Hartree
44	-	0	0.10937 Hartree
45	-	0	0.11597 Hartree
46	-	0	0.12678 Hartree
47	-	0	0.13007 Hartree
48	-	0	0.13364 Hartree
49	-	0	0.14308 Hartree
50	-	0	0.14814 Hartree
51	-	0	0.15203 Hartree
52	-	0	0.15213 Hartree
53	-	0	0.15748 Hartree
54	-	0	0.17604 Hartree
55	-	0	0.17889 Hartree
56	-	0	0.18326 Hartree
57	-	0	0.19731 Hartree
58	-	0	0.20322 Hartree
59	-	0	0.20544 Hartree
60	-	0	0.20998 Hartree
61	-	0	0.21386 Hartree
62	-	0	0.22060 Hartree
63	-	0	0.22603 Hartree
64	-	0	0.23237 Hartree
65	-	0	0.24135 Hartree
66	-	0	0.24305 Hartree
67	-	0	0.25435 Hartree
68	-	0	0.25978 Hartree
69	-	0	0.27015 Hartree
70	-	0	0.27446 Hartree
71	-	0	0.28331 Hartree
72	-	0	0.31149 Hartree
73	-	0	0.32107 Hartree
74	-	0	0.33161 Hartree
75	-	0	0.34873 Hartree
76	-	0	0.35538 Hartree
77	-	0	0.36878 Hartree
78	-	0	0.38289 Hartree
79	-	0	0.41803 Hartree
80	-	0	0.43702 Hartree
81	-	0	0.46931 Hartree
82	-	0	0.48692 Hartree
83	-	0	0.49816 Hartree
84	-	0	0.51588 Hartree
85	-	0	0.51781 Hartree
86	-	0	0.52246 Hartree
87	-	0	0.53091 Hartree
88	-	0	0.53131 Hartree
89	-	0	0.53550 Hartree
90	-	0	0.55297 Hartree
91	-	0	0.57321 Hartree
92	-	0	0.57710 Hartree
93	-	0	0.58686 Hartree
94	-	0	0.59629 Hartree
95	-	0	0.61071 Hartree
96	-	0	0.61851 Hartree
97	-	0	0.63276 Hartree
98	-	0	0.63925 Hartree
99	-	0	0.64653 Hartree
100	-	0	0.64815 Hartree
101	-	0	0.67529 Hartree
102	-	0	0.68068 Hartree
103	-	0	0.69504 Hartree
104	-	0	0.70675 Hartree
105	-	0	0.72463 Hartree
106	-	0	0.72719 Hartree
107	-	0	0.74286 Hartree
108	-	0	0.76965 Hartree
109	-	0	0.77021 Hartree
110	-	0	0.78637 Hartree
111	-	0	0.79054 Hartree
112	-	0	0.80195 Hartree
113	-	0	0.81763 Hartree
114	-	0	0.82934 Hartree
115	-	0	0.83882 Hartree
116	-	0	0.84718 Hartree
117	-	0	0.85099 Hartree
118	-	0	0.86460 Hartree
119	-	0	0.87185 Hartree
120	-	0	0.89157 Hartree
121	-	0	0.91122 Hartree
122	-	0	0.97239 Hartree
123	-	0	0.99901 Hartree
124	-	0	1.00318 Hartree
125	-	0	1.04710 Hartree
126	-	0	1.05296 Hartree
127	-	0	1.10185 Hartree
128	-	0	1.12674 Hartree
129	-	0	1.14796 Hartree
130	-	0	1.15431 Hartree
131	-	0	1.17308 Hartree
132	-	0	1.19201 Hartree
133	-	0	1.22466 Hartree
134	-	0	1.23790 Hartree
135	-	0	1.24382 Hartree
136	-	0	1.28996 Hartree
137	-	0	1.30397 Hartree
138	-	0	1.30868 Hartree
139	-	0	1.32418 Hartree
140	-	0	1.34465 Hartree
141	-	0	1.35142 Hartree
142	-	0	1.36348 Hartree
143	-	0	1.38633 Hartree
144	-	0	1.40681 Hartree
145	-	0	1.43388 Hartree
146	-	0	1.48550 Hartree
147	-	0	1.50990 Hartree
148	-	0	1.51523 Hartree
149	-	0	1.53575 Hartree
150	-	0	1.56608 Hartree
151	-	0	1.57286 Hartree
152	-	0	1.58777 Hartree
153	-	0	1.62829 Hartree
154	-	0	1.64687 Hartree
155	-	0	1.66545 Hartree
156	-	0	1.67249 Hartree
157	-	0	1.77838 Hartree
158	-	0	1.79506 Hartree
159	-	0	1.80309 Hartree
160	-	0	1.83230 Hartree
161	-	0	1.89528 Hartree
162	-	0	1.91202 Hartree
163	-	0	1.93077 Hartree
164	-	0	1.99824 Hartree
165	-	0	2.05321 Hartree
166	-	0	2.05868 Hartree
167	-	0	2.16012 Hartree
168	-	0	2.16017 Hartree
169	-	0	2.22821 Hartree
170	-	0	2.24501 Hartree
171	-	0	2.24724 Hartree
172	-	0	2.30191 Hartree
173	-	0	2.32107 Hartree
174	-	0	2.34725 Hartree
175	-	0	2.37661 Hartree
176	-	0	2.39072 Hartree
177	-	0	2.40988 Hartree
178	-	0	2.50298 Hartree
179	-	0	2.62387 Hartree
180	-	0	2.63476 Hartree
181	-	0	2.63747 Hartree
182	-	0	2.64114 Hartree
183	-	0	2.66192 Hartree
184	-	0	2.67231 Hartree
185	-	0	2.74425 Hartree
186	-	0	2.75209 Hartree
187	-	0	2.75726 Hartree
188	-	0	2.77895 Hartree
189	-	0	2.79867 Hartree
190	-	0	2.84207 Hartree
191	-	0	2.84566 Hartree
192	-	0	2.85384 Hartree
193	-	0	2.87594 Hartree
194	-	0	2.89808 Hartree
195	-	0	2.98077 Hartree
196	-	0	2.98711 Hartree
197	-	0	3.05465 Hartree
198	-	0	3.05944 Hartree
199	-	0	3.10748 Hartree
200	-	0	3.12003 Hartree
201	-	0	3.13209 Hartree
202	-	0	3.17550 Hartree
203	-	0	3.17952 Hartree
204	-	0	3.22270 Hartree
205	-	0	3.25376 Hartree
206	-	0	3.26556 Hartree
207	-	0	3.27830 Hartree
208	-	0	3.29314 Hartree
209	-	0	3.30658 Hartree
210	-	0	3.32092 Hartree
211	-	0	3.34796 Hartree
212	-	0	3.35044 Hartree
213	-	0	3.38268 Hartree
214	-	0	3.39750 Hartree
215	-	0	3.40194 Hartree
216	-	0	3.44079 Hartree
217	-	0	3.47451 Hartree
218	-	0	3.48814 Hartree
219	-	0	3.56064 Hartree
220	-	0	3.57664 Hartree
221	-	0	3.58905 Hartree
222	-	0	3.59586 Hartree
223	-	0	3.60132 Hartree
224	-	0	3.60313 Hartree
225	-	0	3.62737 Hartree
226	-	0	3.66254 Hartree
227	-	0	3.74064 Hartree
228	-	0	3.74904 Hartree
229	-	0	3.75854 Hartree
230	-	0	3.76981 Hartree
231	-	0	3.82505 Hartree
232	-	0	3.85387 Hartree
233	-	0	3.88511 Hartree
234	-	0	3.91516 Hartree
235	-	0	3.93732 Hartree
236	-	0	3.94853 Hartree
237	-	0	3.95796 Hartree
238	-	0	3.97953 Hartree
239	-	0	4.04453 Hartree
240	-	0	4.12863 Hartree
241	-	0	4.16629 Hartree
242	-	0	4.25203 Hartree
243	-	0	4.44622 Hartree
244	-	0	4.54626 Hartree
245	-	0	4.63029 Hartree
246	-	0	4.81049 Hartree
247	-	0	4.84215 Hartree
248	-	0	5.03290 Hartree
249	-	0	5.26960 Hartree
250	-	0	5.49988 Hartree
251	-	0	5.89783 Hartree
252	-	0	6.98282 Hartree
253	-	0	7.03677 Hartree
254	-	0	7.07898 Hartree
255	-	0	7.44360 Hartree
256	-	0	7.51239 Hartree
257	-	0	23.67073 Hartree
258	-	0	23.98736 Hartree
259	-	0	24.00436 Hartree
260	-	0	24.00963 Hartree
261	-	0	24.10870 Hartree
262	-	0	24.11429 Hartree
263	-	0	24.14357 Hartree
264	-	0	50.04768 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.20523
2	O	-0.55024
3	C	0.32623
4	C	-0.29459
5	C	-0.18376
6	C	-0.23753
7	C	-0.18692
8	C	-0.24431
9	H	0.21717
10	H	0.20557
11	H	0.20601
12	H	0.20395
13	H	0.21110
14	H	0.19142
15	H	0.17057
16	H	0.17057

Natural Atomic Orbitals

Display Range		- / 264
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999985089	-10.226997753 Hartree
2	C1 Val(2s)	1.085258754	-0.204371022 Hartree
3	C1 Ryd(3s)	0.001711137	0.998750847 Hartree
4	C1 Ryd(4s)	0.000084544	13.269714949 Hartree
5	C1 Ryd(5s)	0.000007798	7.560749662 Hartree
6	C1 Val(2p)	0.949834151	-0.094775367 Hartree
7	C1 Ryd(3p)	0.001966410	0.968837825 Hartree
8	C1 Ryd(4p)	0.000225079	2.807546488 Hartree
9	C1 Ryd(5p)	0.000081285	2.301918920 Hartree
10	C1 Val(2p)	0.974156391	-0.089621419 Hartree
11	C1 Ryd(3p)	0.003213239	0.778599518 Hartree
12	C1 Ryd(4p)	0.000106108	1.180470942 Hartree
13	C1 Ryd(5p)	0.000058917	2.111285561 Hartree
14	C1 Val(2p)	1.181514644	-0.115482777 Hartree
15	C1 Ryd(3p)	0.000270964	0.719461448 Hartree
16	C1 Ryd(4p)	0.000067331	1.114173465 Hartree
17	C1 Ryd(5p)	0.000022735	2.027160271 Hartree
18	C1 Ryd(3d)	0.001673671	2.285985476 Hartree
19	C1 Ryd(4d)	0.000059694	3.026251900 Hartree
20	C1 Ryd(3d)	0.000740004	1.660928004 Hartree
21	C1 Ryd(4d)	0.000061264	2.602896115 Hartree
22	C1 Ryd(3d)	0.001773160	2.096473988 Hartree
23	C1 Ryd(4d)	0.000017678	2.814919898 Hartree
24	C1 Ryd(3d)	0.001133629	1.860270711 Hartree
25	C1 Ryd(4d)	0.000086796	2.861642375 Hartree
26	C1 Ryd(3d)	0.001075756	2.105997176 Hartree
27	C1 Ryd(4d)	0.000042261	2.960594888 Hartree
28	O2 Cor(1s)	1.999993484	-19.157744812 Hartree
29	O2 Val(2s)	1.593259541	-0.709774836 Hartree
30	O2 Ryd(3s)	0.002206011	1.812552028 Hartree
31	O2 Ryd(4s)	0.000078858	1.716548812 Hartree
32	O2 Ryd(5s)	0.000000222	49.000795830 Hartree
33	O2 Val(2p)	1.385129445	-0.291122058 Hartree
34	O2 Ryd(3p)	0.001851540	1.183471111 Hartree
35	O2 Ryd(4p)	0.000611397	1.009031036 Hartree
36	O2 Ryd(5p)	0.000005708	5.086416472 Hartree
37	O2 Val(2p)	1.703635072	-0.322116016 Hartree
38	O2 Ryd(3p)	0.003883483	0.813358471 Hartree
39	O2 Ryd(4p)	0.000379373	1.021443126 Hartree
40	O2 Ryd(5p)	0.000017735	5.151381820 Hartree
41	O2 Val(2p)	1.844512083	-0.314940926 Hartree
42	O2 Ryd(3p)	0.003836354	0.515373646 Hartree
43	O2 Ryd(4p)	0.000156833	0.885470245 Hartree
44	O2 Ryd(5p)	0.000002552	4.964210578 Hartree
45	O2 Ryd(3d)	0.003473357	2.334478119 Hartree
46	O2 Ryd(4d)	0.000044027	7.242185994 Hartree
47	O2 Ryd(3d)	0.000412027	1.829785494 Hartree
48	O2 Ryd(4d)	0.000042472	6.967391663 Hartree
49	O2 Ryd(3d)	0.002025516	1.753676898 Hartree
50	O2 Ryd(4d)	0.000016314	6.917336295 Hartree
51	O2 Ryd(3d)	0.002428864	2.129758164 Hartree
52	O2 Ryd(4d)	0.000058502	7.193663133 Hartree
53	O2 Ryd(3d)	0.002172638	1.944208635 Hartree
54	O2 Ryd(4d)	0.000004989	6.979395024 Hartree
55	C3 Cor(1s)	1.999985052	-10.235066630 Hartree
56	C3 Val(2s)	0.831368955	-0.063620872 Hartree
57	C3 Ryd(3s)	0.001014203	1.533655811 Hartree
58	C3 Ryd(4s)	0.000243088	1.562838128 Hartree
59	C3 Ryd(5s)	0.000013296	17.452263948 Hartree
60	C3 Val(2p)	0.775550418	0.004742163 Hartree
61	C3 Ryd(3p)	0.006798412	1.251041398 Hartree
62	C3 Ryd(4p)	0.000278606	1.158452143 Hartree
63	C3 Ryd(5p)	0.000135655	3.477885058 Hartree
64	C3 Val(2p)	1.068443004	-0.017868262 Hartree
65	C3 Ryd(3p)	0.005275328	1.276425883 Hartree
66	C3 Ryd(4p)	0.000443862	0.537800134 Hartree
67	C3 Ryd(5p)	0.000189306	3.125840866 Hartree
68	C3 Val(2p)	0.976776117	-0.115988206 Hartree
69	C3 Ryd(3p)	0.000792931	0.591733747 Hartree
70	C3 Ryd(4p)	0.000319125	0.302574649 Hartree
71	C3 Ryd(5p)	0.000019722	2.759586340 Hartree
72	C3 Ryd(3d)	0.001085437	2.910793040 Hartree
73	C3 Ryd(4d)	0.000347617	3.635319805 Hartree
74	C3 Ryd(3d)	0.001365276	2.243849406 Hartree
75	C3 Ryd(4d)	0.000084953	2.412770603 Hartree
76	C3 Ryd(3d)	0.000542306	2.177461580 Hartree
77	C3 Ryd(4d)	0.000036047	2.435785824 Hartree
78	C3 Ryd(3d)	0.001066340	2.856427262 Hartree
79	C3 Ryd(4d)	0.000456399	3.555743087 Hartree
80	C3 Ryd(3d)	0.000783383	2.743912655 Hartree
81	C3 Ryd(4d)	0.000352426	3.082050975 Hartree
82	C4 Cor(1s)	1.999985211	-10.173553031 Hartree
83	C4 Val(2s)	0.952620928	-0.088535160 Hartree
84	C4 Ryd(3s)	0.001176149	0.867645893 Hartree
85	C4 Ryd(4s)	0.000137209	2.061325424 Hartree
86	C4 Ryd(5s)	0.000005443	20.499304635 Hartree
87	C4 Val(2p)	1.125687079	-0.035959432 Hartree
88	C4 Ryd(3p)	0.003041708	1.109480026 Hartree
89	C4 Ryd(4p)	0.000438529	1.053175382 Hartree
90	C4 Ryd(5p)	0.000074618	3.340161297 Hartree
91	C4 Val(2p)	1.123771107	-0.034063117 Hartree
92	C4 Ryd(3p)	0.004239609	1.140534753 Hartree
93	C4 Ryd(4p)	0.000277403	0.911382655 Hartree
94	C4 Ryd(5p)	0.000068814	3.337097849 Hartree
95	C4 Val(2p)	1.075867529	-0.115631486 Hartree
96	C4 Ryd(3p)	0.001951280	0.488456261 Hartree
97	C4 Ryd(4p)	0.000500721	0.471196150 Hartree
98	C4 Ryd(5p)	0.000002982	2.659598480 Hartree
99	C4 Ryd(3d)	0.000732097	2.425948831 Hartree
100	C4 Ryd(4d)	0.000494673	3.732067230 Hartree
101	C4 Ryd(3d)	0.000303179	1.483903093 Hartree
102	C4 Ryd(4d)	0.000072182	2.983727034 Hartree
103	C4 Ryd(3d)	0.000527615	1.497246031 Hartree
104	C4 Ryd(4d)	0.000026997	2.980684679 Hartree
105	C4 Ryd(3d)	0.000991246	2.518083950 Hartree
106	C4 Ryd(4d)	0.000151330	3.747979201 Hartree
107	C4 Ryd(3d)	0.001380972	2.074927282 Hartree
108	C4 Ryd(4d)	0.000066598	3.416150513 Hartree
109	C5 Cor(1s)	1.999986153	-10.176408143 Hartree
110	C5 Val(2s)	0.952382141	-0.086529536 Hartree
111	C5 Ryd(3s)	0.001176240	1.239974444 Hartree
112	C5 Ryd(4s)	0.000021703	4.346652545 Hartree
113	C5 Ryd(5s)	0.000003379	16.542913302 Hartree
114	C5 Val(2p)	1.061746120	-0.008684355 Hartree
115	C5 Ryd(3p)	0.003769017	0.832245203 Hartree
116	C5 Ryd(4p)	0.000208948	0.923445161 Hartree
117	C5 Ryd(5p)	0.000084328	3.141136609 Hartree
118	C5 Val(2p)	1.162721476	-0.037605274 Hartree
119	C5 Ryd(3p)	0.006399769	1.264843207 Hartree
120	C5 Ryd(4p)	0.000146216	0.658458309 Hartree
121	C5 Ryd(5p)	0.000043114	3.475466233 Hartree
122	C5 Val(2p)	0.989145033	-0.106727356 Hartree
123	C5 Ryd(3p)	0.001087847	0.516333428 Hartree
124	C5 Ryd(4p)	0.000402778	0.492116680 Hartree
125	C5 Ryd(5p)	0.000002537	2.595139908 Hartree
126	C5 Ryd(3d)	0.000817716	2.470298854 Hartree
127	C5 Ryd(4d)	0.000280035	3.596908525 Hartree
128	C5 Ryd(3d)	0.000363746	1.655493407 Hartree
129	C5 Ryd(4d)	0.000068624	2.854801722 Hartree
130	C5 Ryd(3d)	0.000339710	1.615885346 Hartree
131	C5 Ryd(4d)	0.000051777	2.780453912 Hartree
132	C5 Ryd(3d)	0.000741531	2.528689622 Hartree
133	C5 Ryd(4d)	0.000421172	3.639054770 Hartree
134	C5 Ryd(3d)	0.001238515	2.130158301 Hartree
135	C5 Ryd(4d)	0.000114607	3.244980418 Hartree
136	C6 Cor(1s)	1.999986163	-10.167378909 Hartree
137	C6 Val(2s)	0.952369701	-0.080905570 Hartree
138	C6 Ryd(3s)	0.001083206	1.432819715 Hartree
139	C6 Ryd(4s)	0.000014823	7.815241049 Hartree
140	C6 Ryd(5s)	0.000004433	13.905293671 Hartree
141	C6 Val(2p)	1.167460698	-0.036559722 Hartree
142	C6 Ryd(3p)	0.005917175	1.260707517 Hartree
143	C6 Ryd(4p)	0.000303521	0.545003241 Hartree
144	C6 Ryd(5p)	0.000041221	3.548413971 Hartree
145	C6 Val(2p)	1.063084939	-0.009171184 Hartree
146	C6 Ryd(3p)	0.004078995	0.772488891 Hartree
147	C6 Ryd(4p)	0.000333398	0.982618647 Hartree
148	C6 Ryd(5p)	0.000104925	3.195101434 Hartree
149	C6 Val(2p)	1.035982224	-0.104350692 Hartree
150	C6 Ryd(3p)	0.001922283	0.495422898 Hartree
151	C6 Ryd(4p)	0.000508833	0.440480623 Hartree
152	C6 Ryd(5p)	0.000003028	2.646566767 Hartree
153	C6 Ryd(3d)	0.000918205	2.438088551 Hartree
154	C6 Ryd(4d)	0.000230233	3.588918980 Hartree
155	C6 Ryd(3d)	0.000374679	1.612156060 Hartree
156	C6 Ryd(4d)	0.000051229	2.792616466 Hartree
157	C6 Ryd(3d)	0.000262357	1.652414186 Hartree
158	C6 Ryd(4d)	0.000057228	2.854723925 Hartree
159	C6 Ryd(3d)	0.000657045	2.503084820 Hartree
160	C6 Ryd(4d)	0.000436129	3.600349533 Hartree
161	C6 Ryd(3d)	0.001238622	2.098233790 Hartree
162	C6 Ryd(4d)	0.000106718	3.231166179 Hartree
163	C7 Cor(1s)	1.999986238	-10.175136787 Hartree
164	C7 Val(2s)	0.954513741	-0.085808004 Hartree
165	C7 Ryd(3s)	0.000981490	1.261613021 Hartree
166	C7 Ryd(4s)	0.000008484	0.904943479 Hartree
167	C7 Ryd(5s)	0.000004461	20.314958905 Hartree
168	C7 Val(2p)	1.104613434	-0.019683850 Hartree
169	C7 Ryd(3p)	0.004775572	1.045594949 Hartree
170	C7 Ryd(4p)	0.000252599	0.470604611 Hartree
171	C7 Ryd(5p)	0.000085318	3.434817153 Hartree
172	C7 Val(2p)	1.122045269	-0.024848179 Hartree
173	C7 Ryd(3p)	0.005020468	1.124824367 Hartree
174	C7 Ryd(4p)	0.000204251	0.471219975 Hartree
175	C7 Ryd(5p)	0.000070443	3.516779377 Hartree
176	C7 Val(2p)	0.988261194	-0.105764022 Hartree
177	C7 Ryd(3p)	0.001081324	0.526292908 Hartree
178	C7 Ryd(4p)	0.000494788	0.342323649 Hartree
179	C7 Ryd(5p)	0.000003873	2.718026845 Hartree
180	C7 Ryd(3d)	0.000609736	2.543643298 Hartree
181	C7 Ryd(4d)	0.000518637	3.649654937 Hartree
182	C7 Ryd(3d)	0.000472659	1.615111664 Hartree
183	C7 Ryd(4d)	0.000049426	2.856704060 Hartree
184	C7 Ryd(3d)	0.000318088	1.606046600 Hartree
185	C7 Ryd(4d)	0.000055277	2.844755669 Hartree
186	C7 Ryd(3d)	0.000972274	2.420543049 Hartree
187	C7 Ryd(4d)	0.000191072	3.610821550 Hartree
188	C7 Ryd(3d)	0.001234488	2.105858483 Hartree
189	C7 Ryd(4d)	0.000097157	3.261835332 Hartree
190	C8 Cor(1s)	1.999985602	-10.169502257 Hartree
191	C8 Val(2s)	0.954423436	-0.084094466 Hartree
192	C8 Ryd(3s)	0.001303625	1.492635820 Hartree
193	C8 Ryd(4s)	0.000057426	4.079864727 Hartree
194	C8 Ryd(5s)	0.000005297	17.673130614 Hartree
195	C8 Val(2p)	1.076410160	-0.015032899 Hartree
196	C8 Ryd(3p)	0.004669291	0.987232032 Hartree
197	C8 Ryd(4p)	0.000345840	1.022901401 Hartree
198	C8 Ryd(5p)	0.000100828	3.212772297 Hartree
199	C8 Val(2p)	1.158975134	-0.043381664 Hartree
200	C8 Ryd(3p)	0.005507336	1.310472832 Hartree
201	C8 Ryd(4p)	0.000229564	0.581349871 Hartree
202	C8 Ryd(5p)	0.000056534	3.564910562 Hartree
203	C8 Val(2p)	1.035507663	-0.107420259 Hartree
204	C8 Ryd(3p)	0.001394299	0.522887248 Hartree
205	C8 Ryd(4p)	0.000442356	0.399767160 Hartree
206	C8 Ryd(5p)	0.000012488	2.684509710 Hartree
207	C8 Ryd(3d)	0.001065341	2.464809127 Hartree
208	C8 Ryd(4d)	0.000328556	3.779449796 Hartree
209	C8 Ryd(3d)	0.000263070	1.451330374 Hartree
210	C8 Ryd(4d)	0.000093526	3.047528481 Hartree
211	C8 Ryd(3d)	0.000597959	1.415933697 Hartree
212	C8 Ryd(4d)	0.000038399	2.997787920 Hartree
213	C8 Ryd(3d)	0.000594374	2.411153991 Hartree
214	C8 Ryd(4d)	0.000382672	3.751827171 Hartree
215	C8 Ryd(3d)	0.001438134	2.040898357 Hartree
216	C8 Ryd(4d)	0.000083703	3.414305465 Hartree
217	H9 Val(1s)	0.780397860	0.066486303 Hartree
218	H9 Ryd(2s)	0.001385724	0.674825179 Hartree
219	H9 Ryd(3s)	0.000188996	2.368003523 Hartree
220	H9 Ryd(2p)	0.000125913	2.261409618 Hartree
221	H9 Ryd(2p)	0.000598643	2.577129260 Hartree
222	H9 Ryd(2p)	0.000135022	1.821833907 Hartree
223	H10 Val(1s)	0.792509553	0.064623493 Hartree
224	H10 Ryd(2s)	0.000965479	0.751792793 Hartree
225	H10 Ryd(3s)	0.000104568	2.312466807 Hartree
226	H10 Ryd(2p)	0.000324012	2.386723597 Hartree
227	H10 Ryd(2p)	0.000396841	2.434178176 Hartree
228	H10 Ryd(2p)	0.000132445	1.807125852 Hartree
229	H11 Val(1s)	0.792139099	0.067097969 Hartree
230	H11 Ryd(2s)	0.000910761	0.738601164 Hartree
231	H11 Ryd(3s)	0.000098378	2.288984477 Hartree
232	H11 Ryd(2p)	0.000627094	2.601097801 Hartree
233	H11 Ryd(2p)	0.000070413	2.226570436 Hartree
234	H11 Ryd(2p)	0.000145849	1.813799885 Hartree
235	H12 Val(1s)	0.793897651	0.062057329 Hartree
236	H12 Ryd(2s)	0.001186059	0.701525792 Hartree
237	H12 Ryd(3s)	0.000105329	2.327507221 Hartree
238	H12 Ryd(2p)	0.000101894	2.236614559 Hartree
239	H12 Ryd(2p)	0.000624091	2.570167338 Hartree
240	H12 Ryd(2p)	0.000138574	1.803771302 Hartree
241	H13 Val(1s)	0.786832379	0.059798561 Hartree
242	H13 Ryd(2s)	0.001009012	0.684387748 Hartree
243	H13 Ryd(3s)	0.000156130	2.355024740 Hartree
244	H13 Ryd(2p)	0.000287125	2.397359043 Hartree
245	H13 Ryd(2p)	0.000412841	2.461490165 Hartree
246	H13 Ryd(2p)	0.000200300	1.817948273 Hartree
247	H14 Val(1s)	0.807547252	0.029201878 Hartree
248	H14 Ryd(2s)	0.000341501	0.517174494 Hartree
249	H14 Ryd(3s)	0.000020938	2.294010975 Hartree
250	H14 Ryd(2p)	0.000442263	2.551677925 Hartree
251	H14 Ryd(2p)	0.000162382	2.060370111 Hartree
252	H14 Ryd(2p)	0.000063561	1.835921862 Hartree
253	H15 Val(1s)	0.827279166	0.014654089 Hartree
254	H15 Ryd(2s)	0.001433505	0.456315442 Hartree
255	H15 Ryd(3s)	0.000056143	2.353817546 Hartree
256	H15 Ryd(2p)	0.000071671	1.948284938 Hartree
257	H15 Ryd(2p)	0.000195499	2.168104723 Hartree
258	H15 Ryd(2p)	0.000392247	2.383748530 Hartree
259	H16 Val(1s)	0.827278794	0.014654375 Hartree
260	H16 Ryd(2s)	0.001433511	0.456315602 Hartree
261	H16 Ryd(3s)	0.000056143	2.353816171 Hartree
262	H16 Ryd(2p)	0.000071670	1.948284890 Hartree
263	H16 Ryd(2p)	0.000195492	2.168090421 Hartree
264	H16 Ryd(2p)	0.000392255	2.383764124 Hartree

Natural Hybrid Orbitals

Display Range		- / 264
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999985089	-10.226997753 Hartree
2	CR(1)O2 s(100.00%)	1.999993484	-19.157744812 Hartree
3	CR(1)C3 s(100.00%)	1.999985052	-10.235066630 Hartree
4	CR(1)C4 s(100.00%)	1.999985211	-10.173553031 Hartree
5	CR(1)C5 s(100.00%)	1.999986153	-10.176408143 Hartree
6	CR(1)C6 s(100.00%)	1.999986163	-10.167378909 Hartree
7	CR(1)C7 s(100.00%)	1.999986238	-10.175136787 Hartree
8	CR(1)C8 s(100.00%)	1.999985602	-10.169502257 Hartree
9	LP(1)O2 s(38.34%)p1.61(61.55%)d0.00(0.10%)	1.963771612	-0.485103614 Hartree
10	LP(2)O2 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.846952438	-0.316583143 Hartree
11	BD(1)C1(O2) 1s(21.37%)p3.67(78.43%)d0.01(0.21%)	0.633732851	-0.041952537 Hartree
12	BD(1)O2(C1) 2s(28.20%)p2.54(71.59%)d0.01(0.21%)	1.367424024	-0.412718606 Hartree
13	BD(1)C1(H14) 1s(25.61%)p2.90(74.29%)d0.00(0.10%)	1.192795978	-0.141936006 Hartree
14	BD(1)H14(C1) 14s(99.94%)p0.00(0.06%)	0.808087848	0.030198389 Hartree
15	BD(1)C1(H15) 1s(26.57%)p2.76(73.33%)d0.00(0.10%)	1.186455132	-0.149892334 Hartree
16	BD(1)H15(C1) 15s(99.94%)p0.00(0.06%)	0.827745704	0.016870403 Hartree
17	BD(1)C1(H16) 1s(26.57%)p2.76(73.33%)d0.00(0.10%)	1.186455328	-0.149892335 Hartree
18	BD(1)H16(C1) 16s(99.94%)p0.00(0.06%)	0.827745333	0.016870691 Hartree
19	BD(1)O2(C3) 2s(33.48%)p1.98(66.31%)d0.01(0.21%)	1.362296835	-0.423819825 Hartree
20	BD(1)C3(O2) 3s(24.97%)p3.00(74.89%)d0.01(0.14%)	0.659491899	-0.004854361 Hartree
21	BD(1)C3(C4) 3s(38.15%)p1.62(61.78%)d0.00(0.07%)	1.009098228	-0.028740007 Hartree
22	BD(1)C4(C3) 4s(34.81%)p1.87(65.06%)d0.00(0.13%)	0.997880822	-0.015100203 Hartree
23	BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.977228512	-0.116493035 Hartree
24	BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.077103803	-0.117033738 Hartree
25	BD(1)C3(C8) 3s(36.60%)p1.73(63.33%)d0.00(0.07%)	1.011742431	-0.027163452 Hartree
26	BD(1)C8(C3) 8s(34.69%)p1.88(65.18%)d0.00(0.14%)	0.983676604	-0.009328000 Hartree
27	BD(1)C4(C5) 4s(36.65%)p1.73(63.24%)d0.00(0.11%)	1.006312242	-0.010622611 Hartree
28	BD(1)C5(C4) 5s(35.80%)p1.79(64.08%)d0.00(0.12%)	0.982864093	-0.002870959 Hartree
29	BD(1)C4(H13) 4s(28.42%)p2.52(71.53%)d0.00(0.05%)	1.204018551	-0.113721714 Hartree
30	BD(1)H13(C4) 13s(99.94%)p0.00(0.06%)	0.787347680	0.061742177 Hartree
31	BD(1)C5(C6) 5s(36.49%)p1.74(63.40%)d0.00(0.11%)	1.000812271	-0.003547553 Hartree
32	BD(1)C6(C5) 6s(35.97%)p1.78(63.91%)d0.00(0.12%)	0.993485685	0.000407795 Hartree
33	BD(2)C5(C6) 5s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.989931992	-0.107785462 Hartree
34	BD(2)C6(C5) 6s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.037268152	-0.105943057 Hartree
35	BD(1)C5(H12) 5s(27.60%)p2.62(72.36%)d0.00(0.05%)	1.200090485	-0.108527707 Hartree
36	BD(1)H12(C5) 12s(99.93%)p0.00(0.07%)	0.794450008	0.063709995 Hartree
37	BD(1)C6(C7) 6s(35.66%)p1.80(64.22%)d0.00(0.12%)	0.994654996	-0.003527094 Hartree
38	BD(1)C7(C6) 7s(36.13%)p1.76(63.76%)d0.00(0.11%)	0.999602651	-0.005608300 Hartree
39	BD(1)C6(H11) 6s(28.26%)p2.54(71.70%)d0.00(0.04%)	1.202046220	-0.104215761 Hartree
40	BD(1)H11(C6) 11s(99.94%)p0.00(0.06%)	0.792665862	0.068605518 Hartree
41	BD(1)C7(C8) 7s(35.99%)p1.78(63.89%)d0.00(0.12%)	0.987097398	0.000819774 Hartree
42	BD(1)C8(C7) 8s(36.89%)p1.71(63.00%)d0.00(0.11%)	1.002553758	-0.004081079 Hartree
43	BD(2)C7(C8) 7s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.989248238	-0.107083892 Hartree
44	BD(2)C8(C7) 8s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.036751795	-0.108719826 Hartree
45	BD(1)C7(H10) 7s(27.75%)p2.60(72.20%)d0.00(0.04%)	1.201306407	-0.107288464 Hartree
46	BD(1)H10(C7) 10s(99.93%)p0.00(0.07%)	0.793062094	0.066251567 Hartree
47	BD(1)C8(H9) 8s(28.31%)p2.53(71.65%)d0.00(0.04%)	1.210268807	-0.109996960 Hartree
48	BD(1)H9(C8) 9s(99.93%)p0.00(0.07%)	0.780939639	0.068279599 Hartree
49	RY(1)C1 s(22.93%)p2.22(50.93%)d1.14(26.15%)	0.002380974	1.509919377 Hartree
50	RY(2)C1 s(0.22%)p99.99(95.00%)d21.40(4.78%)	0.001430638	0.963096122 Hartree
51	RY(3)C1 s(0.00%)p1.00(8.26%)d11.11(91.74%)	0.001305786	1.548964820 Hartree
52	RY(4)C1 s(0.00%)p1.00(87.43%)d0.14(12.57%)	0.000246567	0.716045922 Hartree
53	RY(5)C1 s(5.57%)p8.91(49.59%)d8.06(44.84%)	0.000243881	2.775996746 Hartree
54	RY(6)C1 s(10.19%)p1.82(18.59%)d6.99(71.22%)	0.000132024	1.903744844 Hartree
55	RY(7)C1 s(0.00%)p1.00(11.87%)d7.42(88.13%)	0.000022262	1.885570025 Hartree
56	RY(8)C1 s(7.98%)p5.18(41.31%)d6.35(50.71%)	0.000016437	2.484353026 Hartree
57	RY(9)C1 s(35.37%)p1.45(51.36%)d0.38(13.27%)	0.000011333	3.738440561 Hartree
58	RY(10)C1 s(30.53%)p1.95(59.43%)d0.33(10.04%)	0.000007107	5.310058156 Hartree
59	RY(11)C1 s(7.50%)p4.06(30.48%)d8.27(62.02%)	0.000001852	3.322439755 Hartree
60	RY(12)C1 s(28.01%)p1.81(50.81%)d0.76(21.18%)	0.000002250	0.744286842 Hartree
61	RY(13)C1 s(25.19%)p1.46(36.77%)d1.51(38.05%)	0.000001091	3.196418065 Hartree
62	RY(14)C1 s(0.00%)p1.00(50.97%)d0.96(49.03%)	0.000000000	1.999754508 Hartree
63	RY(15)C1 s(0.00%)p1.00(94.48%)d0.06(5.52%)	0.000000000	1.253086231 Hartree
64	RY(16)C1 s(14.09%)p1.39(19.62%)d4.71(66.29%)	0.000000006	2.731952175 Hartree
65	RY(17)C1 s(0.00%)p1.00(0.40%)d99.99(99.60%)	0.000000000	3.420047391 Hartree
66	RY(18)C1 s(26.53%)p0.86(22.86%)d1.91(50.61%)	0.000000075	7.270914778 Hartree
67	RY(19)C1 s(0.00%)p1.00(46.72%)d1.14(53.28%)	0.000000908	2.209214633 Hartree
68	RY(20)C1 s(65.08%)p0.19(12.28%)d0.35(22.64%)	0.000000264	5.312472621 Hartree
69	RY(21)C1 s(16.30%)p2.85(46.43%)d2.29(37.27%)	0.000000635	2.475422172 Hartree
70	RY(22)C1 s(4.41%)p3.41(15.03%)d18.27(80.56%)	0.000000022	3.321854283 Hartree
71	RY(1)O2 s(13.71%)p6.11(83.71%)d0.19(2.58%)	0.004251910	0.727674366 Hartree
72	RY(2)O2 s(0.00%)p1.00(98.44%)d0.02(1.56%)	0.003832502	0.615372382 Hartree
73	RY(3)O2 s(6.88%)p10.81(74.39%)d2.72(18.73%)	0.000782181	1.372367222 Hartree
74	RY(4)O2 s(4.68%)p19.52(91.34%)d0.85(3.98%)	0.000313431	0.958608495 Hartree
75	RY(5)O2 s(4.73%)p13.92(65.89%)d6.21(29.38%)	0.000253215	1.914554674 Hartree
76	RY(6)O2 s(0.00%)p1.00(4.94%)d19.26(95.06%)	0.000147864	3.183225800 Hartree
77	RY(7)O2 s(9.27%)p1.81(16.81%)d7.97(73.91%)	0.000064024	2.862316429 Hartree
78	RY(8)O2 s(0.00%)p1.00(45.71%)d1.19(54.29%)	0.000057798	2.136309072 Hartree
79	RY(9)O2 s(70.62%)p0.33(23.43%)d0.08(5.94%)	0.000041757	1.767033058 Hartree
80	RY(10)O2 s(9.80%)p0.75(7.36%)d8.45(82.84%)	0.000024193	2.697347698 Hartree
81	RY(11)O2 s(0.00%)p1.00(44.90%)d1.23(55.10%)	0.000013548	1.322313729 Hartree
82	RY(12)O2 s(42.22%)p0.17(7.31%)d1.20(50.48%)	0.000007577	1.849500942 Hartree
83	RY(13)O2 s(26.03%)p1.20(31.28%)d1.64(42.69%)	0.000006420	1.803681598 Hartree
84	RY(14)O2 s(2.54%)p14.53(36.96%)d23.77(60.49%)	0.000001673	6.793470945 Hartree
85	RY(15)O2 s(6.50%)p11.90(77.38%)d2.48(16.12%)	0.000001464	5.022615314 Hartree
86	RY(16)O2 s(94.67%)p0.01(0.76%)d0.05(4.58%)	0.000000005	47.201818795 Hartree
87	RY(17)O2 s(0.00%)p1.00(5.29%)d17.92(94.71%)	0.000000000	4.894030657 Hartree
88	RY(18)O2 s(4.34%)p16.63(72.21%)d5.40(23.45%)	0.000000304	5.240550283 Hartree
89	RY(19)O2 s(0.00%)p1.00(1.02%)d96.70(98.98%)	0.000000000	6.727327711 Hartree
90	RY(20)O2 s(0.00%)p1.00(99.82%)d0.00(0.18%)	0.000000000	4.956307809 Hartree
91	RY(21)O2 s(0.69%)p14.58(10.07%)d99.99(89.23%)	0.000000100	6.433268159 Hartree
92	RY(22)O2 s(3.29%)p0.50(1.64%)d28.87(95.07%)	0.000000034	7.972508808 Hartree
93	RY(1)C3 s(0.33%)p99.99(95.15%)d13.58(4.51%)	0.006438397	1.378300526 Hartree
94	RY(2)C3 s(0.14%)p99.99(92.12%)d55.23(7.74%)	0.003850583	1.574974366 Hartree
95	RY(3)C3 s(46.18%)p0.23(10.48%)d0.94(43.34%)	0.001889730	1.770392967 Hartree
96	RY(4)C3 s(0.00%)p1.00(13.04%)d6.67(86.96%)	0.001603901	1.752071659 Hartree
97	RY(5)C3 s(0.00%)p1.00(9.85%)d9.15(90.15%)	0.000635326	2.023354799 Hartree
98	RY(6)C3 s(29.96%)p0.53(15.99%)d1.80(54.05%)	0.000494371	2.496632867 Hartree
99	RY(7)C3 s(0.00%)p1.00(76.69%)d0.30(23.31%)	0.000382159	1.157730950 Hartree
100	RY(8)C3 s(4.49%)p7.33(32.90%)d13.94(62.61%)	0.000336562	3.620426476 Hartree
101	RY(9)C3 s(29.28%)p0.74(21.70%)d1.67(49.02%)	0.000214333	3.020082966 Hartree
102	RY(10)C3 s(4.96%)p10.68(53.03%)d8.46(42.01%)	0.000153188	2.412182393 Hartree
103	RY(11)C3 s(0.00%)p1.00(61.62%)d0.62(38.38%)	0.000086579	1.241723131 Hartree
104	RY(12)C3 s(25.42%)p1.82(46.33%)d1.11(28.25%)	0.000080502	2.832862943 Hartree
105	RY(13)C3 s(13.65%)p2.49(33.99%)d3.84(52.36%)	0.000023341	2.556237098 Hartree
106	RY(14)C3 s(0.24%)p99.99(34.39%)d99.99(65.37%)	0.000020235	2.756324498 Hartree
107	RY(15)C3 s(21.16%)p1.82(38.46%)d1.91(40.38%)	0.000007491	1.910304261 Hartree
108	RY(16)C3 s(15.04%)p3.26(49.03%)d2.39(35.93%)	0.000002047	2.618017322 Hartree
109	RY(17)C3 s(65.11%)p0.30(19.59%)d0.24(15.30%)	0.000000892	11.533006993 Hartree
110	RY(18)C3 s(9.99%)p1.27(12.69%)d7.74(77.32%)	0.000001258	4.011070384 Hartree
111	RY(19)C3 s(0.00%)p1.00(29.41%)d2.40(70.59%)	0.000000000	2.037092252 Hartree
112	RY(20)C3 s(0.00%)p1.00(81.43%)d0.23(18.57%)	0.000000000	2.669185451 Hartree
113	RY(21)C3 s(0.00%)p1.00(28.01%)d2.57(71.99%)	0.000000000	2.043108775 Hartree
114	RY(22)C3 s(34.31%)p1.29(44.14%)d0.63(21.55%)	0.000000248	5.653644940 Hartree
115	RY(1)C4 s(0.30%)p99.99(92.47%)d24.52(7.24%)	0.004543060	1.361861390 Hartree
116	RY(2)C4 s(0.00%)p1.00(91.74%)d0.09(8.26%)	0.001500808	0.362887836 Hartree
117	RY(3)C4 s(2.06%)p45.85(94.61%)d1.61(3.33%)	0.001271516	1.703391441 Hartree
118	RY(4)C4 s(53.43%)p0.13(6.69%)d0.75(39.88%)	0.000638944	1.324204449 Hartree
119	RY(5)C4 s(0.00%)p1.00(10.56%)d8.47(89.44%)	0.000520315	1.991593480 Hartree
120	RY(6)C4 s(7.00%)p10.52(73.62%)d2.77(19.38%)	0.000281469	1.095393724 Hartree
121	RY(7)C4 s(28.74%)p0.70(20.04%)d1.78(51.23%)	0.000159130	2.187791532 Hartree
122	RY(8)C4 s(13.19%)p2.29(30.23%)d4.29(56.58%)	0.000132930	2.087027666 Hartree
123	RY(9)C4 s(0.00%)p1.00(9.79%)d9.21(90.21%)	0.000119024	0.983411223 Hartree
124	RY(10)C4 s(8.36%)p3.14(26.21%)d7.83(65.44%)	0.000039690	4.008079271 Hartree
125	RY(11)C4 s(6.04%)p7.38(44.56%)d8.18(49.40%)	0.000032033	2.159715169 Hartree
126	RY(12)C4 s(38.23%)p1.01(38.59%)d0.61(23.18%)	0.000023245	2.121767369 Hartree
127	RY(13)C4 s(11.34%)p3.17(35.98%)d4.65(52.69%)	0.000011335	2.528157859 Hartree
128	RY(14)C4 s(0.00%)p1.00(5.68%)d16.60(94.32%)	0.000008535	2.458869873 Hartree
129	RY(15)C4 s(34.82%)p1.08(37.75%)d0.79(27.43%)	0.000005516	3.558177090 Hartree
130	RY(16)C4 s(41.12%)p0.46(19.08%)d0.97(39.79%)	0.000001995	8.547711699 Hartree
131	RY(17)C4 s(5.45%)p2.96(16.10%)d14.40(78.45%)	0.000002673	4.299037757 Hartree
132	RY(18)C4 s(17.31%)p2.32(40.21%)d2.45(42.47%)	0.000000107	5.406609788 Hartree
133	RY(19)C4 s(0.00%)p1.00(1.31%)d75.52(98.69%)	0.000000000	3.352438412 Hartree
134	RY(20)C4 s(0.00%)p1.00(89.83%)d0.11(10.17%)	0.000000000	2.142043035 Hartree
135	RY(21)C4 s(0.00%)p1.00(91.13%)d0.10(8.87%)	0.000000000	1.274970127 Hartree
136	RY(22)C4 s(32.74%)p0.73(24.04%)d1.32(43.23%)	0.000000255	9.827225528 Hartree
137	RY(1)C5 s(0.07%)p99.99(93.42%)d91.75(6.51%)	0.005867656	1.348936485 Hartree
138	RY(2)C5 s(0.64%)p99.99(98.75%)d0.95(0.61%)	0.001772941	1.319771761 Hartree
139	RY(3)C5 s(0.00%)p1.00(77.32%)d0.29(22.68%)	0.001002173	0.468663850 Hartree
140	RY(4)C5 s(0.00%)p1.00(3.62%)d26.62(96.38%)	0.000499948	2.496675497 Hartree
141	RY(5)C5 s(50.41%)p0.07(3.31%)d0.92(46.27%)	0.000489564	2.013447403 Hartree
142	RY(6)C5 s(0.83%)p29.62(24.57%)d89.93(74.60%)	0.000208789	3.151394153 Hartree
143	RY(7)C5 s(2.51%)p8.82(22.17%)d29.97(75.32%)	0.000095156	2.510033648 Hartree
144	RY(8)C5 s(29.26%)p0.73(21.26%)d1.69(49.48%)	0.000041807	2.417578390 Hartree
145	RY(9)C5 s(27.93%)p1.97(54.94%)d0.61(17.14%)	0.000030162	2.164017969 Hartree
146	RY(10)C5 s(0.00%)p1.00(43.29%)d1.31(56.71%)	0.000025509	1.097688798 Hartree
147	RY(11)C5 s(58.42%)p0.49(28.34%)d0.23(13.23%)	0.000016264	1.776102829 Hartree
148	RY(12)C5 s(0.75%)p35.05(26.42%)d96.60(72.82%)	0.000013036	2.826426367 Hartree
149	RY(13)C5 s(10.35%)p2.04(21.11%)d6.62(68.53%)	0.000005736	5.027883631 Hartree
150	RY(14)C5 s(6.27%)p10.37(65.04%)d4.57(28.69%)	0.000003956	2.696689955 Hartree
151	RY(15)C5 s(8.30%)p4.08(33.84%)d6.97(57.87%)	0.000002330	3.021057491 Hartree
152	RY(16)C5 s(0.00%)p1.00(57.55%)d0.74(42.45%)	0.000002432	1.216117153 Hartree
153	RY(17)C5 s(70.55%)p0.23(16.53%)d0.18(12.92%)	0.000000438	12.563334439 Hartree
154	RY(18)C5 s(16.70%)p2.66(44.36%)d2.33(38.94%)	0.000001308	3.904251002 Hartree
155	RY(19)C5 s(0.00%)p1.00(46.04%)d1.17(53.96%)	0.000000000	2.352319004 Hartree
156	RY(20)C5 s(0.00%)p1.00(3.86%)d24.88(96.14%)	0.000000000	3.189493513 Hartree
157	RY(21)C5 s(0.00%)p1.00(68.35%)d0.46(31.65%)	0.000000000	1.690324706 Hartree
158	RY(22)C5 s(17.11%)p2.69(46.11%)d2.15(36.78%)	0.000000034	3.276427021 Hartree
159	RY(1)C6 s(0.24%)p99.99(92.95%)d28.02(6.80%)	0.005588196	1.394094962 Hartree
160	RY(2)C6 s(0.07%)p99.99(99.44%)d7.46(0.49%)	0.001718431	1.380571228 Hartree
161	RY(3)C6 s(0.00%)p1.00(83.47%)d0.20(16.53%)	0.001522579	0.395169833 Hartree
162	RY(4)C6 s(45.02%)p0.06(2.56%)d1.16(52.42%)	0.000423461	2.195704722 Hartree
163	RY(5)C6 s(0.00%)p1.00(0.07%)d99.99(99.93%)	0.000367995	2.660946205 Hartree
164	RY(6)C6 s(0.53%)p94.04(50.05%)d92.87(49.42%)	0.000269230	2.144085460 Hartree
165	RY(7)C6 s(7.85%)p3.04(23.88%)d8.69(68.26%)	0.000091901	3.535123212 Hartree
166	RY(8)C6 s(37.68%)p0.36(13.62%)d1.29(48.70%)	0.000041507	2.493595333 Hartree
167	RY(9)C6 s(4.15%)p16.80(69.70%)d6.31(26.16%)	0.000033482	2.040258410 Hartree
168	RY(10)C6 s(48.10%)p0.91(43.58%)d0.17(8.33%)	0.000012062	2.693119665 Hartree
169	RY(11)C6 s(0.16%)p51.48(8.38%)d99.99(91.46%)	0.000009912	2.606652811 Hartree
170	RY(12)C6 s(16.85%)p3.32(55.91%)d1.62(27.24%)	0.000005614	3.769134755 Hartree
171	RY(13)C6 s(0.00%)p1.00(61.54%)d0.63(38.46%)	0.000002511	0.811145974 Hartree
172	RY(14)C6 s(30.96%)p1.23(38.22%)d1.00(30.82%)	0.000001980	1.631659878 Hartree
173	RY(15)C6 s(0.00%)p1.00(92.78%)d0.08(7.22%)	0.000000000	2.311721576 Hartree
174	RY(16)C6 s(0.00%)p1.00(44.78%)d1.23(55.22%)	0.000000000	1.470556319 Hartree
175	RY(17)C6 s(0.00%)p1.00(11.16%)d7.96(88.84%)	0.000000000	3.065021806 Hartree
176	RY(18)C6 s(0.00%)p1.00(6.24%)d15.02(93.76%)	0.000000624	1.781411582 Hartree
177	RY(19)C6 s(4.14%)p5.40(22.34%)d17.77(73.52%)	0.000000995	3.009678241 Hartree
178	RY(20)C6 s(12.35%)p2.01(24.78%)d5.09(62.86%)	0.000000078	3.414270456 Hartree
179	RY(21)C6 s(76.06%)p0.10(7.74%)d0.21(16.21%)	0.000000048	13.957126274 Hartree
180	RY(22)C6 s(15.94%)p2.95(47.03%)d2.32(37.03%)	0.000000189	4.633153158 Hartree
181	RY(1)C7 s(0.07%)p99.99(93.02%)d97.01(6.91%)	0.005581875	1.382427673 Hartree
182	RY(2)C7 s(0.01%)p99.99(99.58%)d29.33(0.41%)	0.001684044	1.351358668 Hartree
183	RY(3)C7 s(0.00%)p1.00(78.13%)d0.28(21.87%)	0.000865781	0.458918148 Hartree
184	RY(4)C7 s(0.00%)p1.00(2.88%)d33.75(97.12%)	0.000568235	2.177176258 Hartree
185	RY(5)C7 s(46.72%)p0.08(3.91%)d1.06(49.38%)	0.000474076	2.082606908 Hartree
186	RY(6)C7 s(0.06%)p99.99(40.86%)d99.99(59.09%)	0.000257979	2.580726897 Hartree
187	RY(7)C7 s(3.63%)p5.28(19.17%)d21.25(77.20%)	0.000083042	2.514611252 Hartree
188	RY(8)C7 s(0.00%)p1.00(47.61%)d1.10(52.39%)	0.000053931	1.482144219 Hartree
189	RY(9)C7 s(42.42%)p0.08(3.55%)d1.27(54.03%)	0.000045837	1.601999079 Hartree
190	RY(10)C7 s(1.14%)p68.37(77.83%)d18.48(21.03%)	0.000032357	1.578969261 Hartree
191	RY(11)C7 s(2.91%)p11.32(32.91%)d22.08(64.18%)	0.000016672	3.359179098 Hartree
192	RY(12)C7 s(28.40%)p0.47(13.40%)d2.05(58.20%)	0.000008344	2.596130598 Hartree
193	RY(13)C7 s(28.03%)p2.04(57.20%)d0.53(14.78%)	0.000003893	6.484390444 Hartree
194	RY(14)C7 s(5.44%)p6.76(36.79%)d10.62(57.78%)	0.000002761	3.491131591 Hartree
195	RY(15)C7 s(0.00%)p1.00(97.63%)d0.02(2.37%)	0.000000000	2.776141628 Hartree
196	RY(16)C7 s(60.77%)p0.19(11.31%)d0.46(27.92%)	0.000000126	3.042145064 Hartree
197	RY(17)C7 s(12.67%)p3.39(43.00%)d3.50(44.33%)	0.000000762	3.915435310 Hartree
198	RY(18)C7 s(42.41%)p0.56(23.87%)d0.79(33.72%)	0.000000611	8.052045835 Hartree
199	RY(19)C7 s(0.00%)p1.00(3.89%)d24.68(96.11%)	0.000000000	3.283132440 Hartree
200	RY(20)C7 s(0.00%)p1.00(7.13%)d13.03(92.87%)	0.000000000	1.597474856 Hartree
201	RY(21)C7 s(25.45%)p1.72(43.77%)d1.21(30.78%)	0.000000060	6.086291760 Hartree
202	RY(22)C7 s(0.00%)p1.00(62.77%)d0.59(37.23%)	0.000000443	0.735593724 Hartree
203	RY(1)C8 s(0.07%)p99.99(93.39%)d91.91(6.54%)	0.005852098	1.397134674 Hartree
204	RY(2)C8 s(0.71%)p99.99(96.41%)d4.08(2.89%)	0.002284667	1.145103183 Hartree
205	RY(3)C8 s(0.00%)p1.00(81.64%)d0.22(18.36%)	0.001042929	0.443096954 Hartree
206	RY(4)C8 s(52.36%)p0.08(4.08%)d0.83(43.56%)	0.000651271	2.173551974 Hartree
207	RY(5)C8 s(0.00%)p1.00(11.12%)d8.00(88.88%)	0.000408861	2.354626900 Hartree
208	RY(6)C8 s(2.45%)p26.11(64.07%)d13.65(33.48%)	0.000316109	1.549854157 Hartree
209	RY(7)C8 s(2.16%)p19.37(41.76%)d26.02(56.08%)	0.000198341	3.398060823 Hartree
210	RY(8)C8 s(0.00%)p1.00(34.16%)d1.93(65.84%)	0.000141947	1.011280789 Hartree
211	RY(9)C8 s(38.59%)p0.88(33.80%)d0.72(27.61%)	0.000073896	3.062317320 Hartree
212	RY(10)C8 s(59.45%)p0.26(15.62%)d0.42(24.93%)	0.000032368	1.603050269 Hartree
213	RY(11)C8 s(6.92%)p6.97(48.18%)d6.49(44.90%)	0.000024502	2.228489005 Hartree
214	RY(12)C8 s(12.84%)p2.24(28.82%)d4.54(58.34%)	0.000023394	4.426401585 Hartree
215	RY(13)C8 s(10.51%)p4.85(51.01%)d3.66(38.48%)	0.000014978	1.433478667 Hartree
216	RY(14)C8 s(0.58%)p99.99(79.59%)d34.20(19.83%)	0.000004228	1.221611955 Hartree
217	RY(15)C8 s(16.14%)p1.02(16.44%)d4.18(67.42%)	0.000004228	3.050208916 Hartree
218	RY(16)C8 s(5.28%)p2.09(11.05%)d15.85(83.67%)	0.000001783	3.620111626 Hartree
219	RY(17)C8 s(37.90%)p1.01(38.18%)d0.63(23.91%)	0.000000321	10.052354719 Hartree
220	RY(18)C8 s(3.74%)p13.25(49.55%)d12.49(46.71%)	0.000000089	3.132962798 Hartree
221	RY(19)C8 s(50.42%)p0.20(10.17%)d0.78(39.42%)	0.000000038	9.427407250 Hartree
222	RY(20)C8 s(0.00%)p1.00(11.86%)d7.43(88.14%)	0.000000000	2.146075390 Hartree
223	RY(21)C8 s(0.00%)p1.00(1.65%)d59.57(98.35%)	0.000000000	3.059550886 Hartree
224	RY(22)C8 s(0.00%)p1.00(77.67%)d0.29(22.33%)	0.000000000	2.352925389 Hartree
225	RY(1)H9 s(97.66%)p0.02(2.34%)	0.001417453	0.735365203 Hartree
226	RY(2)H9 s(69.63%)p0.44(30.37%)	0.000263798	2.657733055 Hartree
227	RY(3)H9 s(0.00%)p1.00(100.00%)	0.000135022	1.821833907 Hartree
228	RY(4)H9 s(0.29%)p99.99(99.71%)	0.000049140	2.219063057 Hartree
229	RY(5)H9 s(32.49%)p2.08(67.51%)	0.000027105	2.267412968 Hartree
230	RY(1)H10 s(94.18%)p0.06(5.82%)	0.001020792	0.930873278 Hartree
231	RY(2)H10 s(66.16%)p0.51(33.84%)	0.000152458	2.479470064 Hartree
232	RY(3)H10 s(0.00%)p1.00(100.00%)	0.000132445	1.807125852 Hartree
233	RY(4)H10 s(0.37%)p99.99(99.63%)	0.000042703	2.203761078 Hartree
234	RY(5)H10 s(39.35%)p1.54(60.65%)	0.000022406	2.269428879 Hartree
235	RY(1)H11 s(92.43%)p0.08(7.57%)	0.000980221	0.965449344 Hartree
236	RY(2)H11 s(0.00%)p1.00(100.00%)	0.000145849	1.813799886 Hartree
237	RY(3)H11 s(69.44%)p0.44(30.56%)	0.000138766	2.416280380 Hartree
238	RY(4)H11 s(0.09%)p99.99(99.91%)	0.000040618	2.207059359 Hartree
239	RY(5)H11 s(38.10%)p1.62(61.90%)	0.000020278	2.264957245 Hartree
240	RY(1)H12 s(95.09%)p0.05(4.91%)	0.001243966	0.859145412 Hartree
241	RY(2)H12 s(65.36%)p0.53(34.64%)	0.000154659	2.522951811 Hartree
242	RY(3)H12 s(0.00%)p1.00(100.00%)	0.000138574	1.803771302 Hartree
243	RY(4)H12 s(0.19%)p99.99(99.81%)	0.000044246	2.200581838 Hartree
244	RY(5)H12 s(39.43%)p1.54(60.57%)	0.000022146	2.251483184 Hartree
245	RY(1)H13 s(97.93%)p0.02(2.07%)	0.001028940	0.750776320 Hartree
246	RY(2)H13 s(61.47%)p0.63(38.53%)	0.000235940	2.663224472 Hartree
247	RY(3)H13 s(0.00%)p1.00(100.00%)	0.000200300	1.817948274 Hartree
248	RY(4)H13 s(0.37%)p99.99(99.63%)	0.000049043	2.221893945 Hartree
249	RY(5)H13 s(40.30%)p1.48(59.70%)	0.000035885	2.260423342 Hartree
250	RY(1)H14 s(99.31%)p0.01(0.69%)	0.000343777	0.543681631 Hartree
251	RY(2)H14 s(0.00%)p1.00(100.00%)	0.000063561	1.835921867 Hartree
252	RY(3)H14 s(7.37%)p12.57(92.63%)	0.000061707	2.270014416 Hartree
253	RY(4)H14 s(92.24%)p0.08(7.76%)	0.000018198	2.404143781 Hartree
254	RY(5)H14 s(1.15%)p86.29(98.85%)	0.000002807	2.204397161 Hartree
255	RY(1)H15 s(99.41%)p0.01(0.59%)	0.001456274	0.465664059 Hartree
256	RY(2)H15 s(33.94%)p1.95(66.06%)	0.000099220	2.102935776 Hartree
257	RY(3)H15 s(8.51%)p10.75(91.49%)	0.000068492	2.270119502 Hartree
258	RY(4)H15 s(29.10%)p2.44(70.90%)	0.000042441	2.217353144 Hartree
259	RY(5)H15 s(29.09%)p2.44(70.91%)	0.000016100	2.251982385 Hartree
260	RY(1)H16 s(99.41%)p0.01(0.59%)	0.001456279	0.465664183 Hartree
261	RY(2)H16 s(33.94%)p1.95(66.06%)	0.000099219	2.102937239 Hartree
262	RY(3)H16 s(8.51%)p10.75(91.49%)	0.000068493	2.270117705 Hartree
263	RY(4)H16 s(29.10%)p2.44(70.90%)	0.000042441	2.217348189 Hartree
264	RY(5)H16 s(29.09%)p2.44(70.91%)	0.000016100	2.251987577 Hartree

Natural Bond Orbitals

Display Range		- / 264
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	265	1.999985089	-10.226997753 Hartree
2	CR(1)O2	266	1.999993484	-19.157744812 Hartree
3	CR(1)C3	267	1.999985052	-10.235066630 Hartree
4	CR(1)C4	268	1.999985211	-10.173553031 Hartree
5	CR(1)C5	269	1.999986153	-10.176408143 Hartree
6	CR(1)C6	270	1.999986163	-10.167378909 Hartree
7	CR(1)C7	271	1.999986238	-10.175136787 Hartree
8	CR(1)C8	272	1.999985602	-10.169502257 Hartree
9	LP(1)O2	273	1.963771612	-0.485103614 Hartree
10	LP(2)O2	274	1.846952438	-0.316583143 Hartree
11	BD(1)C1-O2	275, 276	1.992540862	-0.736035132 Hartree
12	BD(1)C1-H14	277, 278	1.991737337	-0.501528139 Hartree
13	BD(1)C1-H15	279, 280	1.994677637	-0.504466936 Hartree
14	BD(1)C1-H16	281, 282	1.994677634	-0.504467148 Hartree
15	BD(1)O2-C3	283, 284	1.991745374	-0.794530921 Hartree
16	BD(1)C3-C4	285, 286	1.978483056	-0.608643584 Hartree
17	BD(2)C3-C4	287, 288	1.665638279	-0.259116268 Hartree
18	BD(1)C3-C8	289, 290	1.973060202	-0.599246594 Hartree
19	BD(1)C4-C5	291, 292	1.975093553	-0.589993920 Hartree
20	BD(1)C4-H13	293, 294	1.977254754	-0.488622636 Hartree
21	BD(1)C5-C6	295, 296	1.979258776	-0.589610258 Hartree
22	BD(2)C5-C6	297, 298	1.690678783	-0.248393085 Hartree
23	BD(1)C5-H12	299, 300	1.980553899	-0.480430204 Hartree
24	BD(1)C6-C7	301, 302	1.978799115	-0.585662839 Hartree
25	BD(1)C6-H11	303, 304	1.980694479	-0.477002467 Hartree
26	BD(1)C7-C8	305, 306	1.976797962	-0.592285773 Hartree
27	BD(2)C7-C8	307, 308	1.704423608	-0.250648663 Hartree
28	BD(1)C7-H10	309, 310	1.980603754	-0.479646573 Hartree
29	BD(1)C8-H9	311, 312	1.977973287	-0.477960147 Hartree
30	BD*(1)C1-O2		0.008616014	0.281363990 Hartree
31	BD*(1)C1-H14		0.009146489	0.389790522 Hartree
32	BD*(1)C1-H15		0.019523199	0.371445004 Hartree
33	BD*(1)C1-H16		0.019523027	0.371445503 Hartree
34	BD*(1)O2-C3		0.030043360	0.365856736 Hartree
35	BD*(1)C3-C4		0.028495995	0.564803374 Hartree
36	BD*(2)C3-C4		0.388694036	0.025589496 Hartree
37	BD*(1)C3-C8		0.022358833	0.562755142 Hartree
38	BD*(1)C4-C5		0.014082781	0.576500350 Hartree
39	BD*(1)C4-H13		0.014111477	0.436643098 Hartree
40	BD*(1)C5-C6		0.015039180	0.586470501 Hartree
41	BD*(2)C5-C6		0.336521361	0.034664566 Hartree
42	BD*(1)C5-H12		0.013986594	0.435612491 Hartree
43	BD*(1)C6-C7		0.015458532	0.576527444 Hartree
44	BD*(1)C6-H11		0.014017602	0.441392224 Hartree
45	BD*(1)C7-C8		0.012853194	0.589024467 Hartree
46	BD*(2)C7-C8		0.321576425	0.034844945 Hartree
47	BD*(1)C7-H10		0.013764747	0.438609677 Hartree
48	BD*(1)C8-H9		0.013235159	0.436242786 Hartree
49	RY(1)C1	313	0.002380974	1.509919377 Hartree
50	RY(2)C1	314	0.001430638	0.963096122 Hartree
51	RY(3)C1	315	0.001305786	1.548964820 Hartree
52	RY(4)C1	316	0.000246567	0.716045922 Hartree
53	RY(5)C1	317	0.000243881	2.775996746 Hartree
54	RY(6)C1	318	0.000132024	1.903744844 Hartree
55	RY(7)C1	319	0.000022262	1.885570025 Hartree
56	RY(8)C1	320	0.000016437	2.484353026 Hartree
57	RY(9)C1	321	0.000011333	3.738440561 Hartree
58	RY(10)C1	322	0.000007107	5.310058156 Hartree
59	RY(11)C1	323	0.000001852	3.322439755 Hartree
60	RY(12)C1	324	0.000002250	0.744286842 Hartree
61	RY(13)C1	325	0.000001091	3.196418065 Hartree
62	RY(14)C1	326	0.000000000	1.999754508 Hartree
63	RY(15)C1	327	0.000000000	1.253086231 Hartree
64	RY(16)C1	328	0.000000006	2.731952175 Hartree
65	RY(17)C1	329	0.000000000	3.420047391 Hartree
66	RY(18)C1	330	0.000000075	7.270914778 Hartree
67	RY(19)C1	331	0.000000908	2.209214633 Hartree
68	RY(20)C1	332	0.000000264	5.312472621 Hartree
69	RY(21)C1	333	0.000000635	2.475422172 Hartree
70	RY(22)C1	334	0.000000022	3.321854283 Hartree
71	RY(1)O2	335	0.004251910	0.727674366 Hartree
72	RY(2)O2	336	0.003832502	0.615372382 Hartree
73	RY(3)O2	337	0.000782181	1.372367222 Hartree
74	RY(4)O2	338	0.000313431	0.958608495 Hartree
75	RY(5)O2	339	0.000253215	1.914554674 Hartree
76	RY(6)O2	340	0.000147864	3.183225800 Hartree
77	RY(7)O2	341	0.000064024	2.862316429 Hartree
78	RY(8)O2	342	0.000057798	2.136309072 Hartree
79	RY(9)O2	343	0.000041757	1.767033058 Hartree
80	RY(10)O2	344	0.000024193	2.697347698 Hartree
81	RY(11)O2	345	0.000013548	1.322313729 Hartree
82	RY(12)O2	346	0.000007577	1.849500942 Hartree
83	RY(13)O2	347	0.000006420	1.803681598 Hartree
84	RY(14)O2	348	0.000001673	6.793470945 Hartree
85	RY(15)O2	349	0.000001464	5.022615314 Hartree
86	RY(16)O2	350	0.000000005	47.201818795 Hartree
87	RY(17)O2	351	0.000000000	4.894030657 Hartree
88	RY(18)O2	352	0.000000304	5.240550283 Hartree
89	RY(19)O2	353	0.000000000	6.727327711 Hartree
90	RY(20)O2	354	0.000000000	4.956307809 Hartree
91	RY(21)O2	355	0.000000100	6.433268159 Hartree
92	RY(22)O2	356	0.000000034	7.972508808 Hartree
93	RY(1)C3	357	0.006438397	1.378300526 Hartree
94	RY(2)C3	358	0.003850583	1.574974366 Hartree
95	RY(3)C3	359	0.001889730	1.770392967 Hartree
96	RY(4)C3	360	0.001603901	1.752071659 Hartree
97	RY(5)C3	361	0.000635326	2.023354799 Hartree
98	RY(6)C3	362	0.000494371	2.496632867 Hartree
99	RY(7)C3	363	0.000382159	1.157730950 Hartree
100	RY(8)C3	364	0.000336562	3.620426476 Hartree
101	RY(9)C3	365	0.000214333	3.020082966 Hartree
102	RY(10)C3	366	0.000153188	2.412182393 Hartree
103	RY(11)C3	367	0.000086579	1.241723131 Hartree
104	RY(12)C3	368	0.000080502	2.832862943 Hartree
105	RY(13)C3	369	0.000023341	2.556237098 Hartree
106	RY(14)C3	370	0.000020235	2.756324498 Hartree
107	RY(15)C3	371	0.000007491	1.910304261 Hartree
108	RY(16)C3	372	0.000002047	2.618017322 Hartree
109	RY(17)C3	373	0.000000892	11.533006993 Hartree
110	RY(18)C3	374	0.000001258	4.011070384 Hartree
111	RY(19)C3	375	0.000000000	2.037092252 Hartree
112	RY(20)C3	376	0.000000000	2.669185451 Hartree
113	RY(21)C3	377	0.000000000	2.043108775 Hartree
114	RY(22)C3	378	0.000000248	5.653644940 Hartree
115	RY(1)C4	379	0.004543060	1.361861390 Hartree
116	RY(2)C4	380	0.001500808	0.362887836 Hartree
117	RY(3)C4	381	0.001271516	1.703391441 Hartree
118	RY(4)C4	382	0.000638944	1.324204449 Hartree
119	RY(5)C4	383	0.000520315	1.991593480 Hartree
120	RY(6)C4	384	0.000281469	1.095393724 Hartree
121	RY(7)C4	385	0.000159130	2.187791532 Hartree
122	RY(8)C4	386	0.000132930	2.087027666 Hartree
123	RY(9)C4	387	0.000119024	0.983411223 Hartree
124	RY(10)C4	388	0.000039690	4.008079271 Hartree
125	RY(11)C4	389	0.000032033	2.159715169 Hartree
126	RY(12)C4	390	0.000023245	2.121767369 Hartree
127	RY(13)C4	391	0.000011335	2.528157859 Hartree
128	RY(14)C4	392	0.000008535	2.458869873 Hartree
129	RY(15)C4	393	0.000005516	3.558177090 Hartree
130	RY(16)C4	394	0.000001995	8.547711699 Hartree
131	RY(17)C4	395	0.000002673	4.299037757 Hartree
132	RY(18)C4	396	0.000000107	5.406609788 Hartree
133	RY(19)C4	397	0.000000000	3.352438412 Hartree
134	RY(20)C4	398	0.000000000	2.142043035 Hartree
135	RY(21)C4	399	0.000000000	1.274970127 Hartree
136	RY(22)C4	400	0.000000255	9.827225528 Hartree
137	RY(1)C5	401	0.005867656	1.348936485 Hartree
138	RY(2)C5	402	0.001772941	1.319771761 Hartree
139	RY(3)C5	403	0.001002173	0.468663850 Hartree
140	RY(4)C5	404	0.000499948	2.496675497 Hartree
141	RY(5)C5	405	0.000489564	2.013447403 Hartree
142	RY(6)C5	406	0.000208789	3.151394153 Hartree
143	RY(7)C5	407	0.000095156	2.510033648 Hartree
144	RY(8)C5	408	0.000041807	2.417578390 Hartree
145	RY(9)C5	409	0.000030162	2.164017969 Hartree
146	RY(10)C5	410	0.000025509	1.097688798 Hartree
147	RY(11)C5	411	0.000016264	1.776102829 Hartree
148	RY(12)C5	412	0.000013036	2.826426367 Hartree
149	RY(13)C5	413	0.000005736	5.027883631 Hartree
150	RY(14)C5	414	0.000003956	2.696689955 Hartree
151	RY(15)C5	415	0.000002330	3.021057491 Hartree
152	RY(16)C5	416	0.000002432	1.216117153 Hartree
153	RY(17)C5	417	0.000000438	12.563334439 Hartree
154	RY(18)C5	418	0.000001308	3.904251002 Hartree
155	RY(19)C5	419	0.000000000	2.352319004 Hartree
156	RY(20)C5	420	0.000000000	3.189493513 Hartree
157	RY(21)C5	421	0.000000000	1.690324706 Hartree
158	RY(22)C5	422	0.000000034	3.276427021 Hartree
159	RY(1)C6	423	0.005588196	1.394094962 Hartree
160	RY(2)C6	424	0.001718431	1.380571228 Hartree
161	RY(3)C6	425	0.001522579	0.395169833 Hartree
162	RY(4)C6	426	0.000423461	2.195704722 Hartree
163	RY(5)C6	427	0.000367995	2.660946205 Hartree
164	RY(6)C6	428	0.000269230	2.144085460 Hartree
165	RY(7)C6	429	0.000091901	3.535123212 Hartree
166	RY(8)C6	430	0.000041507	2.493595333 Hartree
167	RY(9)C6	431	0.000033482	2.040258410 Hartree
168	RY(10)C6	432	0.000012062	2.693119665 Hartree
169	RY(11)C6	433	0.000009912	2.606652811 Hartree
170	RY(12)C6	434	0.000005614	3.769134755 Hartree
171	RY(13)C6	435	0.000002511	0.811145974 Hartree
172	RY(14)C6	436	0.000001980	1.631659878 Hartree
173	RY(15)C6	437	0.000000000	2.311721576 Hartree
174	RY(16)C6	438	0.000000000	1.470556319 Hartree
175	RY(17)C6	439	0.000000000	3.065021806 Hartree
176	RY(18)C6	440	0.000000624	1.781411582 Hartree
177	RY(19)C6	441	0.000000995	3.009678241 Hartree
178	RY(20)C6	442	0.000000078	3.414270456 Hartree
179	RY(21)C6	443	0.000000048	13.957126274 Hartree
180	RY(22)C6	444	0.000000189	4.633153158 Hartree
181	RY(1)C7	445	0.005581875	1.382427673 Hartree
182	RY(2)C7	446	0.001684044	1.351358668 Hartree
183	RY(3)C7	447	0.000865781	0.458918148 Hartree
184	RY(4)C7	448	0.000568235	2.177176258 Hartree
185	RY(5)C7	449	0.000474076	2.082606908 Hartree
186	RY(6)C7	450	0.000257979	2.580726897 Hartree
187	RY(7)C7	451	0.000083042	2.514611252 Hartree
188	RY(8)C7	452	0.000053931	1.482144219 Hartree
189	RY(9)C7	453	0.000045837	1.601999079 Hartree
190	RY(10)C7	454	0.000032357	1.578969261 Hartree
191	RY(11)C7	455	0.000016672	3.359179098 Hartree
192	RY(12)C7	456	0.000008344	2.596130598 Hartree
193	RY(13)C7	457	0.000003893	6.484390444 Hartree
194	RY(14)C7	458	0.000002761	3.491131591 Hartree
195	RY(15)C7	459	0.000000000	2.776141628 Hartree
196	RY(16)C7	460	0.000000126	3.042145064 Hartree
197	RY(17)C7	461	0.000000762	3.915435310 Hartree
198	RY(18)C7	462	0.000000611	8.052045835 Hartree
199	RY(19)C7	463	0.000000000	3.283132440 Hartree
200	RY(20)C7	464	0.000000000	1.597474856 Hartree
201	RY(21)C7	465	0.000000060	6.086291760 Hartree
202	RY(22)C7	466	0.000000443	0.735593724 Hartree
203	RY(1)C8	467	0.005852098	1.397134674 Hartree
204	RY(2)C8	468	0.002284667	1.145103183 Hartree
205	RY(3)C8	469	0.001042929	0.443096954 Hartree
206	RY(4)C8	470	0.000651271	2.173551974 Hartree
207	RY(5)C8	471	0.000408861	2.354626900 Hartree
208	RY(6)C8	472	0.000316109	1.549854157 Hartree
209	RY(7)C8	473	0.000198341	3.398060823 Hartree
210	RY(8)C8	474	0.000141947	1.011280789 Hartree
211	RY(9)C8	475	0.000073896	3.062317320 Hartree
212	RY(10)C8	476	0.000032368	1.603050269 Hartree
213	RY(11)C8	477	0.000024502	2.228489005 Hartree
214	RY(12)C8	478	0.000023394	4.426401585 Hartree
215	RY(13)C8	479	0.000014978	1.433478667 Hartree
216	RY(14)C8	480	0.000004228	1.221611955 Hartree
217	RY(15)C8	481	0.000004228	3.050208916 Hartree
218	RY(16)C8	482	0.000001783	3.620111626 Hartree
219	RY(17)C8	483	0.000000321	10.052354719 Hartree
220	RY(18)C8	484	0.000000089	3.132962798 Hartree
221	RY(19)C8	485	0.000000038	9.427407250 Hartree
222	RY(20)C8	486	0.000000000	2.146075390 Hartree
223	RY(21)C8	487	0.000000000	3.059550886 Hartree
224	RY(22)C8	488	0.000000000	2.352925389 Hartree
225	RY(1)H9	489	0.001417453	0.735365203 Hartree
226	RY(2)H9	490	0.000263798	2.657733055 Hartree
227	RY(3)H9	491	0.000135022	1.821833907 Hartree
228	RY(4)H9	492	0.000049140	2.219063057 Hartree
229	RY(5)H9	493	0.000027105	2.267412968 Hartree
230	RY(1)H10	494	0.001020792	0.930873278 Hartree
231	RY(2)H10	495	0.000152458	2.479470064 Hartree
232	RY(3)H10	496	0.000132445	1.807125852 Hartree
233	RY(4)H10	497	0.000042703	2.203761078 Hartree
234	RY(5)H10	498	0.000022406	2.269428879 Hartree
235	RY(1)H11	499	0.000980221	0.965449344 Hartree
236	RY(2)H11	500	0.000145849	1.813799886 Hartree
237	RY(3)H11	501	0.000138766	2.416280380 Hartree
238	RY(4)H11	502	0.000040618	2.207059359 Hartree
239	RY(5)H11	503	0.000020278	2.264957245 Hartree
240	RY(1)H12	504	0.001243966	0.859145412 Hartree
241	RY(2)H12	505	0.000154659	2.522951811 Hartree
242	RY(3)H12	506	0.000138574	1.803771302 Hartree
243	RY(4)H12	507	0.000044246	2.200581838 Hartree
244	RY(5)H12	508	0.000022146	2.251483184 Hartree
245	RY(1)H13	509	0.001028940	0.750776320 Hartree
246	RY(2)H13	510	0.000235940	2.663224472 Hartree
247	RY(3)H13	511	0.000200300	1.817948274 Hartree
248	RY(4)H13	512	0.000049043	2.221893945 Hartree
249	RY(5)H13	513	0.000035885	2.260423342 Hartree
250	RY(1)H14	514	0.000343777	0.543681631 Hartree
251	RY(2)H14	515	0.000063561	1.835921867 Hartree
252	RY(3)H14	516	0.000061707	2.270014416 Hartree
253	RY(4)H14	517	0.000018198	2.404143781 Hartree
254	RY(5)H14	518	0.000002807	2.204397161 Hartree
255	RY(1)H15	519	0.001456274	0.465664059 Hartree
256	RY(2)H15	520	0.000099220	2.102935776 Hartree
257	RY(3)H15	521	0.000068492	2.270119502 Hartree
258	RY(4)H15	522	0.000042441	2.217353144 Hartree
259	RY(5)H15	523	0.000016100	2.251982385 Hartree
260	RY(1)H16	524	0.001456279	0.465664183 Hartree
261	RY(2)H16	525	0.000099219	2.102937239 Hartree
262	RY(3)H16	526	0.000068493	2.270117705 Hartree
263	RY(4)H16	527	0.000042441	2.217348189 Hartree
264	RY(5)H16	528	0.000016100	2.251987577 Hartree

Quote

IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD

WebMO Job Summary

200461: Anisole (-180), Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote