WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₁₀H₁₆O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-465.890716966 Hartree
Dipole Moment	3.0074 Debye
Server	batch (526833)
CPU time	565.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.8025033	0.06012503824
b	0.4919947	0.01641117669
c	0.4075597	0.01359472826

Molecular Orbitals

Display Range		- / 197
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.13478 Hartree
2	-	2	-10.26576 Hartree
3	-	2	-10.22286 Hartree
4	-	2	-10.19585 Hartree
5	-	2	-10.18802 Hartree
6	-	2	-10.18663 Hartree
7	-	2	-10.18562 Hartree
8	-	2	-10.18397 Hartree
9	-	2	-10.17799 Hartree
10	-	2	-10.17462 Hartree
11	-	2	-10.17124 Hartree
12	-	2	-1.02736 Hartree
13	-	2	-0.83104 Hartree
14	-	2	-0.80448 Hartree
15	-	2	-0.75309 Hartree
16	-	2	-0.71919 Hartree
17	-	2	-0.68745 Hartree
18	-	2	-0.67902 Hartree
19	-	2	-0.62032 Hartree
20	-	2	-0.59659 Hartree
21	-	2	-0.51960 Hartree
22	-	2	-0.50399 Hartree
23	-	2	-0.48914 Hartree
24	-	2	-0.46508 Hartree
25	-	2	-0.44775 Hartree
26	-	2	-0.43841 Hartree
27	-	2	-0.43249 Hartree
28	-	2	-0.42471 Hartree
29	-	2	-0.41868 Hartree
30	-	2	-0.39425 Hartree
31	-	2	-0.39159 Hartree
32	-	2	-0.38400 Hartree
33	-	2	-0.38057 Hartree
34	-	2	-0.37155 Hartree
35	-	2	-0.36846 Hartree
36	-	2	-0.36327 Hartree
37	-	2	-0.34894 Hartree
38	-	2	-0.33529 Hartree
39	-	2	-0.31880 Hartree
40	-	2	-0.25982 Hartree
41	-	2	-0.24298 Hartree
42	-	2	-0.22686 Hartree
43	-	0	-0.05552 Hartree
44	-	0	0.03349 Hartree
45	-	0	0.07604 Hartree
46	-	0	0.08306 Hartree
47	-	0	0.10349 Hartree
48	-	0	0.10981 Hartree
49	-	0	0.12705 Hartree
50	-	0	0.13099 Hartree
51	-	0	0.14718 Hartree
52	-	0	0.15195 Hartree
53	-	0	0.16368 Hartree
54	-	0	0.16872 Hartree
55	-	0	0.17553 Hartree
56	-	0	0.17885 Hartree
57	-	0	0.17959 Hartree
58	-	0	0.18848 Hartree
59	-	0	0.20436 Hartree
60	-	0	0.20945 Hartree
61	-	0	0.22768 Hartree
62	-	0	0.23641 Hartree
63	-	0	0.24409 Hartree
64	-	0	0.25081 Hartree
65	-	0	0.26762 Hartree
66	-	0	0.27907 Hartree
67	-	0	0.29810 Hartree
68	-	0	0.33986 Hartree
69	-	0	0.37783 Hartree
70	-	0	0.43270 Hartree
71	-	0	0.45458 Hartree
72	-	0	0.49580 Hartree
73	-	0	0.51255 Hartree
74	-	0	0.52097 Hartree
75	-	0	0.53359 Hartree
76	-	0	0.54288 Hartree
77	-	0	0.54438 Hartree
78	-	0	0.54858 Hartree
79	-	0	0.55803 Hartree
80	-	0	0.56691 Hartree
81	-	0	0.56900 Hartree
82	-	0	0.59853 Hartree
83	-	0	0.61993 Hartree
84	-	0	0.63555 Hartree
85	-	0	0.64837 Hartree
86	-	0	0.67371 Hartree
87	-	0	0.67557 Hartree
88	-	0	0.69353 Hartree
89	-	0	0.70078 Hartree
90	-	0	0.70931 Hartree
91	-	0	0.73347 Hartree
92	-	0	0.74182 Hartree
93	-	0	0.74939 Hartree
94	-	0	0.76610 Hartree
95	-	0	0.77302 Hartree
96	-	0	0.80265 Hartree
97	-	0	0.80714 Hartree
98	-	0	0.82528 Hartree
99	-	0	0.83586 Hartree
100	-	0	0.84037 Hartree
101	-	0	0.85557 Hartree
102	-	0	0.87051 Hartree
103	-	0	0.87865 Hartree
104	-	0	0.89286 Hartree
105	-	0	0.89467 Hartree
106	-	0	0.90354 Hartree
107	-	0	0.90755 Hartree
108	-	0	0.92023 Hartree
109	-	0	0.92156 Hartree
110	-	0	0.95030 Hartree
111	-	0	0.95336 Hartree
112	-	0	0.97079 Hartree
113	-	0	0.97974 Hartree
114	-	0	0.98377 Hartree
115	-	0	0.99206 Hartree
116	-	0	1.01707 Hartree
117	-	0	1.04036 Hartree
118	-	0	1.07390 Hartree
119	-	0	1.10267 Hartree
120	-	0	1.13931 Hartree
121	-	0	1.18416 Hartree
122	-	0	1.20240 Hartree
123	-	0	1.22070 Hartree
124	-	0	1.24230 Hartree
125	-	0	1.28965 Hartree
126	-	0	1.32828 Hartree
127	-	0	1.35147 Hartree
128	-	0	1.39918 Hartree
129	-	0	1.41397 Hartree
130	-	0	1.42957 Hartree
131	-	0	1.44709 Hartree
132	-	0	1.45858 Hartree
133	-	0	1.48575 Hartree
134	-	0	1.52828 Hartree
135	-	0	1.53732 Hartree
136	-	0	1.58770 Hartree
137	-	0	1.62104 Hartree
138	-	0	1.72915 Hartree
139	-	0	1.73949 Hartree
140	-	0	1.77225 Hartree
141	-	0	1.81005 Hartree
142	-	0	1.82881 Hartree
143	-	0	1.83554 Hartree
144	-	0	1.85057 Hartree
145	-	0	1.85477 Hartree
146	-	0	1.86620 Hartree
147	-	0	1.88429 Hartree
148	-	0	1.89744 Hartree
149	-	0	1.90519 Hartree
150	-	0	1.91889 Hartree
151	-	0	1.96655 Hartree
152	-	0	1.97285 Hartree
153	-	0	2.01066 Hartree
154	-	0	2.03941 Hartree
155	-	0	2.04757 Hartree
156	-	0	2.07415 Hartree
157	-	0	2.08923 Hartree
158	-	0	2.12406 Hartree
159	-	0	2.13967 Hartree
160	-	0	2.19291 Hartree
161	-	0	2.21326 Hartree
162	-	0	2.22744 Hartree
163	-	0	2.25660 Hartree
164	-	0	2.26638 Hartree
165	-	0	2.28876 Hartree
166	-	0	2.29726 Hartree
167	-	0	2.35286 Hartree
168	-	0	2.37206 Hartree
169	-	0	2.39609 Hartree
170	-	0	2.42075 Hartree
171	-	0	2.42952 Hartree
172	-	0	2.46280 Hartree
173	-	0	2.49355 Hartree
174	-	0	2.50104 Hartree
175	-	0	2.54268 Hartree
176	-	0	2.56060 Hartree
177	-	0	2.58234 Hartree
178	-	0	2.66584 Hartree
179	-	0	2.69222 Hartree
180	-	0	2.73015 Hartree
181	-	0	2.77341 Hartree
182	-	0	2.87327 Hartree
183	-	0	2.90202 Hartree
184	-	0	2.94802 Hartree
185	-	0	3.06292 Hartree
186	-	0	3.17119 Hartree
187	-	0	3.90081 Hartree
188	-	0	4.07998 Hartree
189	-	0	4.11093 Hartree
190	-	0	4.17711 Hartree
191	-	0	4.22083 Hartree
192	-	0	4.28792 Hartree
193	-	0	4.31238 Hartree
194	-	0	4.33742 Hartree
195	-	0	4.49566 Hartree
196	-	0	4.55128 Hartree
197	-	0	4.58982 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.69151
2	C	-0.01393
3	C	-0.22700
4	C	-0.46566
5	C	-0.49105
6	C	0.10773
7	C	-0.37444
8	C	0.36278
9	O	-0.55370
10	H	0.14567
11	H	0.23059
12	C	-0.70341
13	H	0.24189
14	H	0.24815
15	H	0.25094
16	H	0.23732
17	H	0.27122
18	H	0.25803
19	H	0.22433
20	H	0.22495
21	C	-0.69874
22	H	0.23269
23	H	0.23879
24	H	0.23740
25	H	0.23773
26	H	0.23415
27	H	0.23510

Natural Atomic Orbitals

Display Range		- / 197
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994499	-10.174585760 Hartree
2	C1 Val(2s)	1.104269020	-0.174228235 Hartree
3	C1 Ryd(3s)	0.000194869	1.284082696 Hartree
4	C1 Ryd(4s)	0.000025945	4.258796654 Hartree
5	C1 Val(2p)	1.154282241	-0.058700987 Hartree
6	C1 Ryd(3p)	0.001263196	0.591176489 Hartree
7	C1 Val(2p)	1.205366463	-0.069265037 Hartree
8	C1 Ryd(3p)	0.001833767	0.664137737 Hartree
9	C1 Val(2p)	1.219615972	-0.074378977 Hartree
10	C1 Ryd(3p)	0.000437750	0.640559429 Hartree
11	C1 Ryd(3d)	0.000786661	2.107553945 Hartree
12	C1 Ryd(3d)	0.001423868	2.188917753 Hartree
13	C1 Ryd(3d)	0.000947507	2.069422084 Hartree
14	C1 Ryd(3d)	0.000677408	2.066965992 Hartree
15	C1 Ryd(3d)	0.000388085	1.909841611 Hartree
16	C2 Cor(1s)	1.999996593	-10.186583026 Hartree
17	C2 Val(2s)	0.896844294	-0.062308578 Hartree
18	C2 Ryd(3s)	0.000362676	1.008521035 Hartree
19	C2 Ryd(4s)	0.000075299	4.329207995 Hartree
20	C2 Val(2p)	1.078759769	0.013895354 Hartree
21	C2 Ryd(3p)	0.002598697	0.854773283 Hartree
22	C2 Val(2p)	1.028342069	-0.011136419 Hartree
23	C2 Ryd(3p)	0.003485813	0.989142520 Hartree
24	C2 Val(2p)	0.997548073	-0.063596522 Hartree
25	C2 Ryd(3p)	0.002534335	0.771698703 Hartree
26	C2 Ryd(3d)	0.000797794	2.350078880 Hartree
27	C2 Ryd(3d)	0.000879794	2.063628110 Hartree
28	C2 Ryd(3d)	0.000531807	2.087587950 Hartree
29	C2 Ryd(3d)	0.000787666	2.334723037 Hartree
30	C2 Ryd(3d)	0.000382142	2.113270471 Hartree
31	C3 Cor(1s)	1.999996077	-10.171216595 Hartree
32	C3 Val(2s)	0.956965806	-0.072779882 Hartree
33	C3 Ryd(3s)	0.001056811	1.131018214 Hartree
34	C3 Ryd(4s)	0.000060690	4.239008557 Hartree
35	C3 Val(2p)	1.056774779	0.026556414 Hartree
36	C3 Ryd(3p)	0.002275500	0.794124791 Hartree
37	C3 Val(2p)	1.147464093	-0.035818924 Hartree
38	C3 Ryd(3p)	0.003904997	0.981631595 Hartree
39	C3 Val(2p)	1.051942733	-0.072094803 Hartree
40	C3 Ryd(3p)	0.002948921	0.753060698 Hartree
41	C3 Ryd(3d)	0.000737472	2.287507164 Hartree
42	C3 Ryd(3d)	0.000769911	2.065681799 Hartree
43	C3 Ryd(3d)	0.000730110	2.000040713 Hartree
44	C3 Ryd(3d)	0.000981417	2.334452428 Hartree
45	C3 Ryd(3d)	0.000393414	2.083704759 Hartree
46	C4 Cor(1s)	1.999994016	-10.183928805 Hartree
47	C4 Val(2s)	1.039693867	-0.148859455 Hartree
48	C4 Ryd(3s)	0.000795303	1.435445463 Hartree
49	C4 Ryd(4s)	0.000033758	4.358422506 Hartree
50	C4 Val(2p)	1.070979402	-0.044028929 Hartree
51	C4 Ryd(3p)	0.002328826	0.749503884 Hartree
52	C4 Val(2p)	1.216543689	-0.071157206 Hartree
53	C4 Ryd(3p)	0.004001786	0.902260385 Hartree
54	C4 Val(2p)	1.126166242	-0.057767640 Hartree
55	C4 Ryd(3p)	0.001005339	0.649410707 Hartree
56	C4 Ryd(3d)	0.000704902	2.113597206 Hartree
57	C4 Ryd(3d)	0.000983039	2.218260780 Hartree
58	C4 Ryd(3d)	0.001333610	2.170961369 Hartree
59	C4 Ryd(3d)	0.000754848	2.129088675 Hartree
60	C4 Ryd(3d)	0.000345138	1.962573822 Hartree
61	C5 Cor(1s)	1.999994022	-10.185575575 Hartree
62	C5 Val(2s)	1.042227119	-0.154636889 Hartree
63	C5 Ryd(3s)	0.000701247	1.478924688 Hartree
64	C5 Ryd(4s)	0.000035809	4.312393064 Hartree
65	C5 Val(2p)	1.057356437	-0.050433426 Hartree
66	C5 Ryd(3p)	0.002101155	0.748670966 Hartree
67	C5 Val(2p)	1.237379681	-0.080499343 Hartree
68	C5 Ryd(3p)	0.004677984	0.939011890 Hartree
69	C5 Val(2p)	1.140966368	-0.066418034 Hartree
70	C5 Ryd(3p)	0.001485234	0.678757519 Hartree
71	C5 Ryd(3d)	0.000706152	2.121249003 Hartree
72	C5 Ryd(3d)	0.000866198	2.205890864 Hartree
73	C5 Ryd(3d)	0.001352759	2.159278055 Hartree
74	C5 Ryd(3d)	0.000778279	2.148479749 Hartree
75	C5 Ryd(3d)	0.000418685	1.956759405 Hartree
76	C6 Cor(1s)	1.999996037	-10.222819208 Hartree
77	C6 Val(2s)	0.909871984	-0.095070129 Hartree
78	C6 Ryd(3s)	0.000894004	1.083385845 Hartree
79	C6 Ryd(4s)	0.000058482	4.328096845 Hartree
80	C6 Val(2p)	1.042881643	-0.021045118 Hartree
81	C6 Ryd(3p)	0.003238838	0.922247156 Hartree
82	C6 Val(2p)	1.044244967	-0.021724186 Hartree
83	C6 Ryd(3p)	0.004100359	1.018625010 Hartree
84	C6 Val(2p)	0.880984406	-0.089912441 Hartree
85	C6 Ryd(3p)	0.002545986	0.730463182 Hartree
86	C6 Ryd(3d)	0.000825203	2.316525755 Hartree
87	C6 Ryd(3d)	0.000703129	2.104393663 Hartree
88	C6 Ryd(3d)	0.000505193	1.960780654 Hartree
89	C6 Ryd(3d)	0.000827675	2.339796498 Hartree
90	C6 Ryd(3d)	0.000590899	2.129635411 Hartree
91	C7 Cor(1s)	1.999996442	-10.188002081 Hartree
92	C7 Val(2s)	0.995234197	-0.111251695 Hartree
93	C7 Ryd(3s)	0.000732644	1.042865086 Hartree
94	C7 Ryd(4s)	0.000099383	4.193246619 Hartree
95	C7 Val(2p)	1.165836168	-0.045582426 Hartree
96	C7 Ryd(3p)	0.003351785	0.923237151 Hartree
97	C7 Val(2p)	1.100120782	-0.030116516 Hartree
98	C7 Ryd(3p)	0.003763275	0.898997519 Hartree
99	C7 Val(2p)	1.100942524	-0.103841956 Hartree
100	C7 Ryd(3p)	0.001090629	0.656734888 Hartree
101	C7 Ryd(3d)	0.000878785	2.298981519 Hartree
102	C7 Ryd(3d)	0.000555606	2.021881390 Hartree
103	C7 Ryd(3d)	0.000261219	1.939650898 Hartree
104	C7 Ryd(3d)	0.000944749	2.299619534 Hartree
105	C7 Ryd(3d)	0.000629063	2.096499689 Hartree
106	C8 Cor(1s)	1.999996108	-10.265733452 Hartree
107	C8 Val(2s)	0.939186264	-0.139492936 Hartree
108	C8 Ryd(3s)	0.006163106	1.162049562 Hartree
109	C8 Ryd(4s)	0.000156036	3.746530855 Hartree
110	C8 Val(2p)	0.971793049	-0.018558701 Hartree
111	C8 Ryd(3p)	0.008929489	0.934431719 Hartree
112	C8 Val(2p)	0.925834646	0.024041993 Hartree
113	C8 Ryd(3p)	0.008795771	0.619921557 Hartree
114	C8 Val(2p)	0.767081382	-0.107792413 Hartree
115	C8 Ryd(3p)	0.001385427	0.595343990 Hartree
116	C8 Ryd(3d)	0.001593452	2.329133087 Hartree
117	C8 Ryd(3d)	0.001091970	1.973380404 Hartree
118	C8 Ryd(3d)	0.001181220	1.994918130 Hartree
119	C8 Ryd(3d)	0.003480750	2.417797095 Hartree
120	C8 Ryd(3d)	0.000549240	2.148171541 Hartree
121	O9 Cor(1s)	1.999997952	-19.134679872 Hartree
122	O9 Val(2s)	1.710717882	-0.668571025 Hartree
123	O9 Ryd(3s)	0.001107073	1.815139492 Hartree
124	O9 Ryd(4s)	0.000031097	3.516558754 Hartree
125	O9 Val(2p)	1.691777625	-0.257305009 Hartree
126	O9 Ryd(3p)	0.001573087	1.221379508 Hartree
127	O9 Val(2p)	1.752969023	-0.258185305 Hartree
128	O9 Ryd(3p)	0.001878758	1.206837285 Hartree
129	O9 Val(2p)	1.381116715	-0.236148993 Hartree
130	O9 Ryd(3p)	0.000559375	1.044717678 Hartree
131	O9 Ryd(3d)	0.003966622	2.404941815 Hartree
132	O9 Ryd(3d)	0.001869125	1.978475256 Hartree
133	O9 Ryd(3d)	0.001723566	1.936471278 Hartree
134	O9 Ryd(3d)	0.003103734	2.107175795 Hartree
135	O9 Ryd(3d)	0.001309185	2.034567080 Hartree
136	H10 Val(1s)	0.850735409	0.046018770 Hartree
137	H10 Ryd(2s)	0.003599318	0.633137843 Hartree
138	H11 Val(1s)	0.767993379	0.093009144 Hartree
139	H11 Ryd(2s)	0.001420635	0.615738505 Hartree
140	C12 Cor(1s)	1.999994441	-10.195816062 Hartree
141	C12 Val(2s)	1.106890952	-0.197390152 Hartree
142	C12 Ryd(3s)	0.000182525	1.283473711 Hartree
143	C12 Ryd(4s)	0.000026245	4.249227193 Hartree
144	C12 Val(2p)	1.253835996	-0.100006304 Hartree
145	C12 Ryd(3p)	0.002573961	0.676953617 Hartree
146	C12 Val(2p)	1.089203607	-0.069386510 Hartree
147	C12 Ryd(3p)	0.000833837	0.529108600 Hartree
148	C12 Val(2p)	1.245211584	-0.102260803 Hartree
149	C12 Ryd(3p)	0.000425996	0.635299502 Hartree
150	C12 Ryd(3d)	0.000660264	2.060828679 Hartree
151	C12 Ryd(3d)	0.000937518	2.015425351 Hartree
152	C12 Ryd(3d)	0.000578976	1.921907943 Hartree
153	C12 Ryd(3d)	0.000986134	2.171264696 Hartree
154	C12 Ryd(3d)	0.001067375	2.094191293 Hartree
155	H13 Val(1s)	0.757256529	0.092677190 Hartree
156	H13 Ryd(2s)	0.000851672	0.659412670 Hartree
157	H14 Val(1s)	0.750864920	0.082927083 Hartree
158	H14 Ryd(2s)	0.000989107	0.680662218 Hartree
159	H15 Val(1s)	0.748037227	0.082875088 Hartree
160	H15 Ryd(2s)	0.001023786	0.662182169 Hartree
161	H16 Val(1s)	0.760892500	0.100033125 Hartree
162	H16 Ryd(2s)	0.001789369	0.683424697 Hartree
163	H17 Val(1s)	0.726626487	0.129513924 Hartree
164	H17 Ryd(2s)	0.002150111	0.738194558 Hartree
165	H18 Val(1s)	0.739942954	0.123197887 Hartree
166	H18 Ryd(2s)	0.002027710	0.717516775 Hartree
167	H19 Val(1s)	0.774405965	0.103673245 Hartree
168	H19 Ryd(2s)	0.001263450	0.759992819 Hartree
169	H20 Val(1s)	0.773593213	0.114851096 Hartree
170	H20 Ryd(2s)	0.001457574	0.657294773 Hartree
171	C21 Cor(1s)	1.999994416	-10.177959191 Hartree
172	C21 Val(2s)	1.101150415	-0.175296369 Hartree
173	C21 Ryd(3s)	0.000202940	1.301899339 Hartree
174	C21 Ryd(4s)	0.000024783	4.263732674 Hartree
175	C21 Val(2p)	1.237687988	-0.079045367 Hartree
176	C21 Ryd(3p)	0.002090598	0.684463578 Hartree
177	C21 Val(2p)	1.131729879	-0.055460627 Hartree
178	C21 Ryd(3p)	0.000824063	0.576951048 Hartree
179	C21 Val(2p)	1.220448410	-0.077413966 Hartree
180	C21 Ryd(3p)	0.000402827	0.640723875 Hartree
181	C21 Ryd(3d)	0.000906645	2.126794483 Hartree
182	C21 Ryd(3d)	0.001416572	2.159923669 Hartree
183	C21 Ryd(3d)	0.000884202	2.089270911 Hartree
184	C21 Ryd(3d)	0.000559357	2.041564029 Hartree
185	C21 Ryd(3d)	0.000419155	1.909424067 Hartree
186	H22 Val(1s)	0.766631446	0.107267512 Hartree
187	H22 Ryd(2s)	0.000682321	0.724353669 Hartree
188	H23 Val(1s)	0.759973936	0.096340459 Hartree
189	H23 Ryd(2s)	0.001237264	0.673084200 Hartree
190	H24 Val(1s)	0.761397557	0.094880003 Hartree
191	H24 Ryd(2s)	0.001202905	0.672990896 Hartree
192	H25 Val(1s)	0.761438239	0.109677015 Hartree
193	H25 Ryd(2s)	0.000834766	0.679920188 Hartree
194	H26 Val(1s)	0.764584280	0.097175288 Hartree
195	H26 Ryd(2s)	0.001270169	0.675320996 Hartree
196	H27 Val(1s)	0.763611451	0.098105563 Hartree
197	H27 Ryd(2s)	0.001290207	0.675341261 Hartree

Natural Hybrid Orbitals

Display Range		- / 197
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994499	-10.174585760 Hartree
2	CR(1)C2 s(100.00%)	1.999996593	-10.186583026 Hartree
3	CR(1)C3 s(100.00%)	1.999996077	-10.171216595 Hartree
4	CR(1)C4 s(100.00%)	1.999994016	-10.183928805 Hartree
5	CR(1)C5 s(100.00%)	1.999994022	-10.185575575 Hartree
6	CR(1)C6 s(100.00%)	1.999996037	-10.222819208 Hartree
7	CR(1)C7 s(100.00%)	1.999996442	-10.188002081 Hartree
8	CR(1)C8 s(100.00%)	1.999996108	-10.265733452 Hartree
9	CR(1)O9 s(100.00%)	1.999997952	-19.134679872 Hartree
10	CR(1)C12 s(100.00%)	1.999994441	-10.195816062 Hartree
11	CR(1)C21 s(100.00%)	1.999994416	-10.177959191 Hartree
12	LP(1)O9 s(59.26%)p0.69(40.69%)d0.00(0.05%)	1.981984731	-0.551533297 Hartree
13	LP(2)O9 s(0.04%)p99.99(99.80%)d4.49(0.17%)	1.886344766	-0.251802648 Hartree
14	BD(1)C1(C2) 1s(29.34%)p2.41(70.60%)d0.00(0.06%)	0.996101181	-0.043795037 Hartree
15	BD(1)C2(C1) 2s(30.41%)p2.29(69.54%)d0.00(0.05%)	1.000904613	-0.039373447 Hartree
16	BD(1)C1(H25) 1s(24.25%)p3.12(75.67%)d0.00(0.08%)	1.234377900	-0.103754937 Hartree
17	BD(1)H25(C1) 25s(100.00%)	0.761437883	0.110074181 Hartree
18	BD(1)C1(H26) 1s(23.18%)p3.31(76.73%)d0.00(0.08%)	1.228280024	-0.106241902 Hartree
19	BD(1)H26(C1) 26s(100.00%)	0.764580943	0.098390007 Hartree
20	BD(1)C1(H27) 1s(23.20%)p3.31(76.71%)d0.00(0.08%)	1.229265125	-0.106239990 Hartree
21	BD(1)H27(C1) 27s(100.00%)	0.763607955	0.099350154 Hartree
22	BD(1)C2(C3) 2s(38.78%)p1.58(61.17%)d0.00(0.05%)	1.012480932	0.046122558 Hartree
23	BD(1)C3(C2) 3s(39.73%)p1.52(60.20%)d0.00(0.07%)	0.988344449	0.059682744 Hartree
24	BD(2)C2(C3) 2s(0.02%)p99.99(99.90%)d3.20(0.07%)	0.990936286	-0.079326368 Hartree
25	BD(2)C3(C2) 3s(0.04%)p99.99(99.89%)d1.77(0.07%)	1.028657298	-0.085412718 Hartree
26	BD(1)C2(C21) 2s(30.73%)p2.25(69.22%)d0.00(0.05%)	0.999504986	-0.042171842 Hartree
27	BD(1)C21(C2) 21s(29.23%)p2.42(70.71%)d0.00(0.06%)	1.003813128	-0.046153252 Hartree
28	BD(1)C3(C4) 3s(33.13%)p2.02(66.82%)d0.00(0.05%)	0.982315784	-0.024384718 Hartree
29	BD(1)C4(C3) 4s(28.05%)p2.56(71.90%)d0.00(0.06%)	1.012338409	-0.039034596 Hartree
30	BD(1)C3(H20) 3s(27.08%)p2.69(72.83%)d0.00(0.09%)	1.218302472	-0.087427455 Hartree
31	BD(1)H20(C3) 20s(100.00%)	0.773587015	0.116414790 Hartree
32	BD(1)C4(C5) 4s(25.61%)p2.90(74.34%)d0.00(0.05%)	0.973106771	-0.058112541 Hartree
33	BD(1)C5(C4) 5s(26.14%)p2.82(73.81%)d0.00(0.04%)	1.003070558	-0.065705796 Hartree
34	BD(1)C4(H18) 4s(22.96%)p3.35(76.95%)d0.00(0.08%)	1.249535824	-0.104051650 Hartree
35	BD(1)H18(C4) 18s(100.00%)	0.739932288	0.125443586 Hartree
36	BD(1)C4(H19) 4s(23.40%)p3.27(76.52%)d0.00(0.09%)	1.222545228	-0.103622005 Hartree
37	BD(1)H19(C4) 19s(100.00%)	0.774402432	0.104897254 Hartree
38	BD(1)C5(C6) 5s(27.19%)p2.68(72.75%)d0.00(0.07%)	0.982508102	-0.047457785 Hartree
39	BD(1)C6(C5) 6s(31.92%)p2.13(68.04%)d0.00(0.05%)	1.017485032	-0.062217590 Hartree
40	BD(1)C5(H16) 5s(22.92%)p3.36(76.99%)d0.00(0.09%)	1.233543101	-0.109815899 Hartree
41	BD(1)H16(C5) 16s(100.00%)	0.760886001	0.101714723 Hartree
42	BD(1)C5(H17) 5s(23.74%)p3.21(76.18%)d0.00(0.08%)	1.263295670	-0.112058266 Hartree
43	BD(1)H17(C5) 17s(100.00%)	0.726613645	0.132035090 Hartree
44	BD(1)C6(C7) 6s(37.39%)p1.67(62.55%)d0.00(0.06%)	1.010328639	0.009651662 Hartree
45	BD(1)C7(C6) 7s(39.18%)p1.55(60.75%)d0.00(0.07%)	0.991728858	0.020205009 Hartree
46	BD(2)C6(C7) 6s(0.03%)p99.99(99.89%)d2.50(0.08%)	0.847101263	-0.102059934 Hartree
47	BD(2)C7(C6) 7s(0.01%)p1.00(99.95%)d0.00(0.04%)	1.090743133	-0.115197462 Hartree
48	BD(1)C6(C12) 6s(30.60%)p2.27(69.35%)d0.00(0.05%)	1.005554433	-0.066183030 Hartree
49	BD(1)C12(C6) 12s(29.03%)p2.44(70.91%)d0.00(0.06%)	0.992120113	-0.066329440 Hartree
50	BD(1)C7(C8) 7s(32.47%)p2.08(67.47%)d0.00(0.06%)	1.058927754	-0.065318586 Hartree
51	BD(1)C8(C7) 8s(37.72%)p1.65(62.22%)d0.00(0.07%)	0.979215243	-0.042513571 Hartree
52	BD(1)C7(H11) 7s(28.30%)p2.53(71.62%)d0.00(0.08%)	1.225276317	-0.113729888 Hartree
53	BD(1)H11(C7) 11s(100.00%)	0.767987070	0.094571265 Hartree
54	BD(1)C8(O9) 8s(31.38%)p2.18(68.44%)d0.01(0.18%)	0.685848126	0.092239032 Hartree
55	BD(1)O9(C8) 9s(40.69%)p1.45(58.98%)d0.01(0.33%)	1.317528847	-0.376768380 Hartree
56	BD(2)C8(O9) 8s(0.03%)p99.99(99.76%)d8.01(0.22%)	0.752533829	-0.111792645 Hartree
57	BD(2)O9(C8) 9s(0.03%)p99.99(99.71%)d9.64(0.26%)	1.364199988	-0.235037960 Hartree
58	BD(1)C8(H10) 8s(30.99%)p2.22(68.91%)d0.00(0.10%)	1.198806350	-0.133792327 Hartree
59	BD(1)H10(C8) 10s(100.00%)	0.850600061	0.052527885 Hartree
60	BD(1)C12(H13) 12s(24.57%)p3.07(75.35%)d0.00(0.08%)	1.239445917	-0.126667876 Hartree
61	BD(1)H13(C12) 13s(100.00%)	0.757255968	0.093177717 Hartree
62	BD(1)C12(H14) 12s(23.24%)p3.30(76.68%)d0.00(0.08%)	1.233369570	-0.128779231 Hartree
63	BD(1)H14(C12) 14s(100.00%)	0.750863285	0.083789026 Hartree
64	BD(1)C12(H15) 12s(23.14%)p3.32(76.77%)d0.00(0.08%)	1.234945465	-0.130016716 Hartree
65	BD(1)H15(C12) 15s(100.00%)	0.748035445	0.083776770 Hartree
66	BD(1)C21(H22) 21s(24.49%)p3.08(75.42%)d0.00(0.08%)	1.229920713	-0.105491673 Hartree
67	BD(1)H22(C21) 22s(100.00%)	0.766631246	0.107562741 Hartree
68	BD(1)C21(H23) 21s(23.14%)p3.32(76.78%)d0.00(0.08%)	1.231632363	-0.109676989 Hartree
69	BD(1)H23(C21) 23s(100.00%)	0.759970767	0.097530167 Hartree
70	BD(1)C21(H24) 21s(23.11%)p3.32(76.80%)d0.00(0.08%)	1.230072578	-0.109603625 Hartree
71	BD(1)H24(C21) 24s(100.00%)	0.761394755	0.095996950 Hartree
72	RY(1)C1 s(0.36%)p99.99(92.16%)d20.67(7.48%)	0.002612725	0.834081534 Hartree
73	RY(2)C1 s(0.03%)p99.99(25.90%)d99.99(74.07%)	0.000548407	1.744629522 Hartree
74	RY(3)C1 s(40.57%)p1.36(55.31%)d0.10(4.11%)	0.000256659	0.975552212 Hartree
75	RY(4)C1 s(54.27%)p0.70(38.01%)d0.14(7.72%)	0.000039721	1.596941239 Hartree
76	RY(5)C1 s(0.40%)p99.99(46.48%)d99.99(53.12%)	0.000018781	1.322010855 Hartree
77	RY(6)C1 s(4.02%)p0.85(3.43%)d23.04(92.55%)	0.000006575	2.046689932 Hartree
78	RY(7)C1 s(83.17%)p0.04(3.50%)d0.16(13.33%)	0.000002912	3.330341251 Hartree
79	RY(8)C1 s(11.97%)p0.26(3.09%)d7.10(84.94%)	0.000002027	2.322122093 Hartree
80	RY(9)C1 s(1.02%)p17.63(17.93%)d79.73(81.06%)	0.000000470	1.750874381 Hartree
81	RY(10)C1 s(4.21%)p3.44(14.49%)d19.33(81.30%)	0.000000246	1.841670000 Hartree
82	RY(1)C2 s(0.02%)p99.99(92.53%)d99.99(7.45%)	0.004021141	1.223759342 Hartree
83	RY(2)C2 s(0.92%)p92.30(84.90%)d15.41(14.18%)	0.002742646	0.911652793 Hartree
84	RY(3)C2 s(6.48%)p13.42(86.94%)d1.02(6.58%)	0.002531383	0.943380451 Hartree
85	RY(4)C2 s(9.08%)p0.16(1.46%)d9.85(89.46%)	0.000354306	2.234730726 Hartree
86	RY(5)C2 s(0.01%)p0.00(0.00%)d1.00(99.99%)	0.000197766	1.900970559 Hartree
87	RY(6)C2 s(59.88%)p0.06(3.71%)d0.61(36.41%)	0.000143900	2.571139224 Hartree
88	RY(7)C2 s(34.46%)p0.20(6.88%)d1.70(58.66%)	0.000074713	2.689346291 Hartree
89	RY(8)C2 s(2.47%)p6.41(15.81%)d33.15(81.73%)	0.000033548	1.837712658 Hartree
90	RY(9)C2 s(52.12%)p0.10(5.20%)d0.82(42.68%)	0.000003668	1.845768575 Hartree
91	RY(10)C2 s(34.64%)p0.08(2.73%)d1.81(62.63%)	0.000000340	2.735774300 Hartree
92	RY(1)C3 s(2.03%)p44.63(90.49%)d3.69(7.48%)	0.004555111	1.199341860 Hartree
93	RY(2)C3 s(3.22%)p27.39(88.28%)d2.64(8.50%)	0.002818155	0.839161110 Hartree
94	RY(3)C3 s(0.79%)p99.99(91.82%)d9.34(7.39%)	0.001485811	0.889538185 Hartree
95	RY(4)C3 s(81.02%)p0.03(2.75%)d0.20(16.22%)	0.000307029	1.335248398 Hartree
96	RY(5)C3 s(23.21%)p0.24(5.52%)d3.07(71.27%)	0.000102707	2.470549718 Hartree
97	RY(6)C3 s(7.26%)p1.62(11.73%)d11.16(81.01%)	0.000064289	1.850007164 Hartree
98	RY(7)C3 s(22.32%)p0.28(6.15%)d3.21(71.53%)	0.000031937	2.560112042 Hartree
99	RY(8)C3 s(7.08%)p0.08(0.58%)d13.05(92.35%)	0.000009084	2.107281414 Hartree
100	RY(9)C3 s(49.58%)p0.05(2.47%)d0.97(47.96%)	0.000008331	3.263666287 Hartree
101	RY(10)C3 s(3.52%)p0.13(0.45%)d27.30(96.03%)	0.000004198	2.138729491 Hartree
102	RY(1)C4 s(0.07%)p99.99(95.21%)d66.26(4.71%)	0.004799713	1.061644951 Hartree
103	RY(2)C4 s(5.57%)p14.44(80.35%)d2.53(14.08%)	0.001859352	0.963413863 Hartree
104	RY(3)C4 s(36.22%)p0.71(25.71%)d1.05(38.07%)	0.000587654	1.500309459 Hartree
105	RY(4)C4 s(6.94%)p8.94(62.02%)d4.47(31.04%)	0.000422641	1.099033597 Hartree
106	RY(5)C4 s(35.62%)p0.04(1.57%)d1.76(62.81%)	0.000265527	1.881687830 Hartree
107	RY(6)C4 s(16.63%)p0.53(8.78%)d4.49(74.59%)	0.000126092	2.047029550 Hartree
108	RY(7)C4 s(24.54%)p0.76(18.59%)d2.32(56.87%)	0.000045869	2.411759784 Hartree
109	RY(8)C4 s(0.90%)p5.51(4.95%)d99.99(94.16%)	0.000025294	2.075136101 Hartree
110	RY(9)C4 s(16.08%)p0.07(1.14%)d5.15(82.78%)	0.000006551	2.423694149 Hartree
111	RY(10)C4 s(57.42%)p0.03(1.97%)d0.71(40.61%)	0.000004821	3.208823076 Hartree
112	RY(1)C5 s(0.00%)p1.00(96.22%)d0.04(3.78%)	0.005160344	1.113026602 Hartree
113	RY(2)C5 s(0.82%)p99.99(88.32%)d13.32(10.86%)	0.001932258	0.880400189 Hartree
114	RY(3)C5 s(66.89%)p0.20(13.24%)d0.30(19.87%)	0.000650044	1.503294911 Hartree
115	RY(4)C5 s(1.69%)p36.39(61.56%)d21.73(36.75%)	0.000391026	1.238727237 Hartree
116	RY(5)C5 s(5.52%)p0.34(1.88%)d16.76(92.59%)	0.000238334	1.986777828 Hartree
117	RY(6)C5 s(25.85%)p0.46(11.96%)d2.41(62.19%)	0.000157469	2.050597010 Hartree
118	RY(7)C5 s(1.20%)p5.59(6.72%)d76.49(92.07%)	0.000051421	2.022338305 Hartree
119	RY(8)C5 s(10.78%)p1.44(15.57%)d6.83(73.65%)	0.000038482	2.211366111 Hartree
120	RY(9)C5 s(12.09%)p0.27(3.22%)d7.01(84.69%)	0.000012804	2.275070717 Hartree
121	RY(10)C5 s(75.16%)p0.02(1.59%)d0.31(23.26%)	0.000003494	3.450866346 Hartree
122	RY(1)C6 s(1.21%)p76.54(92.71%)d5.02(6.08%)	0.004853504	1.205741909 Hartree
123	RY(2)C6 s(2.95%)p28.32(83.43%)d4.62(13.62%)	0.003118027	0.913511950 Hartree
124	RY(3)C6 s(5.30%)p16.90(89.55%)d0.97(5.16%)	0.002614303	0.969767871 Hartree
125	RY(4)C6 s(51.59%)p0.01(0.73%)d0.92(47.69%)	0.000524147	1.720139937 Hartree
126	RY(5)C6 s(1.55%)p0.75(1.17%)d62.79(97.28%)	0.000309767	1.997490987 Hartree
127	RY(6)C6 s(35.21%)p0.18(6.50%)d1.66(58.29%)	0.000210339	2.148466837 Hartree
128	RY(7)C6 s(3.41%)p2.25(7.66%)d26.08(88.93%)	0.000109139	2.187866969 Hartree
129	RY(8)C6 s(14.36%)p0.94(13.56%)d5.02(72.08%)	0.000037558	2.054994196 Hartree
130	RY(9)C6 s(84.00%)p0.05(4.47%)d0.14(11.52%)	0.000018834	3.506965140 Hartree
131	RY(10)C6 s(0.49%)p0.81(0.40%)d99.99(99.12%)	0.000007784	2.222061240 Hartree
132	RY(1)C7 s(1.17%)p80.51(94.28%)d3.89(4.55%)	0.005209916	1.186652534 Hartree
133	RY(2)C7 s(1.76%)p52.38(92.30%)d3.37(5.94%)	0.001182630	0.902694442 Hartree
134	RY(3)C7 s(2.13%)p39.94(85.08%)d6.00(12.79%)	0.000617042	0.781382063 Hartree
135	RY(4)C7 s(80.40%)p0.04(3.47%)d0.20(16.13%)	0.000418709	1.228188547 Hartree
136	RY(5)C7 s(1.40%)p3.26(4.54%)d67.39(94.06%)	0.000147057	2.194826655 Hartree
137	RY(6)C7 s(0.56%)p19.89(11.15%)d99.99(88.29%)	0.000115051	1.834490148 Hartree
138	RY(7)C7 s(93.01%)p0.01(1.05%)d0.06(5.93%)	0.000046793	3.956153645 Hartree
139	RY(8)C7 s(11.76%)p0.55(6.43%)d6.95(81.81%)	0.000020172	2.194947236 Hartree
140	RY(9)C7 s(2.22%)p0.54(1.19%)d43.56(96.59%)	0.000006860	1.843278260 Hartree
141	RY(10)C7 s(5.63%)p0.12(0.70%)d16.64(93.67%)	0.000000517	2.232349096 Hartree
142	RY(1)C8 s(12.07%)p7.15(86.26%)d0.14(1.66%)	0.012360863	0.787048655 Hartree
143	RY(2)C8 s(25.77%)p0.20(5.20%)d2.68(69.04%)	0.004455804	2.003096815 Hartree
144	RY(3)C8 s(7.94%)p10.11(80.28%)d1.48(11.78%)	0.002100738	1.060686141 Hartree
145	RY(4)C8 s(0.09%)p74.25(6.49%)d99.99(93.42%)	0.001461080	1.974996651 Hartree
146	RY(5)C8 s(49.34%)p0.41(20.46%)d0.61(30.20%)	0.000272789	1.484101378 Hartree
147	RY(6)C8 s(72.22%)p0.14(9.84%)d0.25(17.94%)	0.000109535	3.365742178 Hartree
148	RY(7)C8 s(6.45%)p12.23(78.97%)d2.26(14.58%)	0.000048397	1.025912944 Hartree
149	RY(8)C8 s(19.53%)p0.36(6.98%)d3.76(73.49%)	0.000006818	2.199163678 Hartree
150	RY(9)C8 s(0.71%)p8.04(5.74%)d99.99(93.54%)	0.000000885	1.778868531 Hartree
151	RY(10)C8 s(5.76%)p0.08(0.46%)d16.28(93.78%)	0.000001346	2.196118421 Hartree
152	RY(1)O9 s(0.86%)p99.99(98.81%)d0.39(0.34%)	0.002897232	1.202900008 Hartree
153	RY(2)O9 s(0.17%)p99.99(94.11%)d32.65(5.71%)	0.000419523	1.049066412 Hartree
154	RY(3)O9 s(41.68%)p1.02(42.31%)d0.38(16.01%)	0.000219118	1.661269173 Hartree
155	RY(4)O9 s(54.57%)p0.78(42.35%)d0.06(3.08%)	0.000069264	1.320592505 Hartree
156	RY(5)O9 s(71.85%)p0.01(1.06%)d0.38(27.09%)	0.000028231	2.918263767 Hartree
157	RY(6)O9 s(15.71%)p0.02(0.37%)d5.34(83.93%)	0.000005329	2.319037967 Hartree
158	RY(7)O9 s(0.25%)p5.84(1.45%)d99.99(98.30%)	0.000003913	1.940149725 Hartree
159	RY(8)O9 s(4.89%)p1.24(6.07%)d18.21(89.04%)	0.000000420	2.113823235 Hartree
160	RY(9)O9 s(2.16%)p2.94(6.34%)d42.43(91.51%)	0.000001292	2.414605422 Hartree
161	RY(10)O9 s(7.85%)p1.01(7.95%)d10.73(84.20%)	0.000000214	2.321487680 Hartree
162	RY(1)H10 s(100.00%)	0.003734667	0.626628729 Hartree
163	RY(1)H11 s(100.00%)	0.001426945	0.614176385 Hartree
164	RY(1)C12 s(0.06%)p99.99(93.29%)d99.99(6.65%)	0.002775607	0.799017706 Hartree
165	RY(2)C12 s(0.07%)p99.99(24.38%)d99.99(75.54%)	0.000447815	1.725902798 Hartree
166	RY(3)C12 s(34.91%)p1.72(59.98%)d0.15(5.11%)	0.000201081	0.937321564 Hartree
167	RY(4)C12 s(42.48%)p0.86(36.50%)d0.49(21.02%)	0.000051295	1.692725630 Hartree
168	RY(5)C12 s(9.21%)p6.92(63.74%)d2.94(27.05%)	0.000023973	1.053537001 Hartree
169	RY(6)C12 s(13.88%)p0.67(9.26%)d5.54(76.86%)	0.000016677	1.998755061 Hartree
170	RY(7)C12 s(49.00%)p0.04(1.76%)d1.00(49.24%)	0.000007507	2.475275057 Hartree
171	RY(8)C12 s(19.38%)p0.11(2.09%)d4.05(78.53%)	0.000005320	2.347925746 Hartree
172	RY(9)C12 s(25.34%)p0.26(6.48%)d2.69(68.17%)	0.000003381	2.510792735 Hartree
173	RY(10)C12 s(5.69%)p0.49(2.80%)d16.08(91.51%)	0.000001250	2.079176781 Hartree
174	RY(1)H13 s(100.00%)	0.000852233	0.658912143 Hartree
175	RY(1)H14 s(100.00%)	0.000990742	0.679800275 Hartree
176	RY(1)H15 s(100.00%)	0.001025568	0.661280487 Hartree
177	RY(1)H16 s(100.00%)	0.001795869	0.681743098 Hartree
178	RY(1)H17 s(100.00%)	0.002162954	0.735673392 Hartree
179	RY(1)H18 s(100.00%)	0.002038376	0.715271076 Hartree
180	RY(1)H19 s(100.00%)	0.001266983	0.758768809 Hartree
181	RY(1)H20 s(100.00%)	0.001463771	0.655731079 Hartree
182	RY(1)C21 s(0.42%)p99.99(91.22%)d19.80(8.35%)	0.002355488	0.853298257 Hartree
183	RY(2)C21 s(0.09%)p99.99(27.03%)d99.99(72.87%)	0.000525987	1.713351165 Hartree
184	RY(3)C21 s(27.23%)p2.58(70.20%)d0.09(2.57%)	0.000323954	0.816957447 Hartree
185	RY(4)C21 s(65.97%)p0.42(27.87%)d0.09(6.16%)	0.000052589	1.585289489 Hartree
186	RY(5)C21 s(0.24%)p99.99(61.66%)d99.99(38.10%)	0.000033006	1.138701720 Hartree
187	RY(6)C21 s(21.16%)p0.24(5.09%)d3.48(73.74%)	0.000008264	2.153411764 Hartree
188	RY(7)C21 s(19.59%)p0.13(2.47%)d3.98(77.94%)	0.000004879	2.539082644 Hartree
189	RY(8)C21 s(4.35%)p2.11(9.16%)d19.87(86.48%)	0.000002670	1.877573923 Hartree
190	RY(9)C21 s(58.94%)p0.07(4.24%)d0.62(36.83%)	0.000002023	3.157088495 Hartree
191	RY(10)C21 s(2.02%)p0.66(1.33%)d47.90(96.66%)	0.000000193	1.943701979 Hartree
192	RY(1)H22 s(100.00%)	0.000682520	0.724058440 Hartree
193	RY(1)H23 s(100.00%)	0.001240432	0.671894493 Hartree
194	RY(1)H24 s(100.00%)	0.001205707	0.671873950 Hartree
195	RY(1)H25 s(100.00%)	0.000835122	0.679523022 Hartree
196	RY(1)H26 s(100.00%)	0.001273506	0.674106277 Hartree
197	RY(1)H27 s(100.00%)	0.001293702	0.674096670 Hartree

Natural Bond Orbitals

Display Range		- / 197
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	268	1.999994499	-10.174585760 Hartree
2	CR(1)C2	269	1.999996593	-10.186583026 Hartree
3	CR(1)C3	270	1.999996077	-10.171216595 Hartree
4	CR(1)C4	271	1.999994016	-10.183928805 Hartree
5	CR(1)C5	272	1.999994022	-10.185575575 Hartree
6	CR(1)C6	273	1.999996037	-10.222819208 Hartree
7	CR(1)C7	274	1.999996442	-10.188002081 Hartree
8	CR(1)C8	275	1.999996108	-10.265733452 Hartree
9	CR(1)O9	276	1.999997952	-19.134679872 Hartree
10	CR(1)C12	277	1.999994441	-10.195816062 Hartree
11	CR(1)C21	278	1.999994416	-10.177959191 Hartree
12	LP(1)O9	279	1.981984731	-0.551533297 Hartree
13	LP(2)O9	280	1.886344766	-0.251802648 Hartree
14	BD(1)C1-C2	281, 282	1.981149055	-0.515886875 Hartree
15	BD(1)C1-H25	283, 284	1.990576340	-0.459173741 Hartree
16	BD(1)C1-H26	285, 286	1.982166704	-0.457411677 Hartree
17	BD(1)C1-H27	287, 288	1.982147169	-0.457162655 Hartree
18	BD(1)C2-C3	289, 290	1.982576388	-0.594624292 Hartree
19	BD(2)C2-C3	291, 292	1.940359859	-0.245287722 Hartree
20	BD(1)C2-C21	293, 294	1.982820681	-0.520937684 Hartree
21	BD(1)C3-C4	295, 296	1.979166577	-0.516470509 Hartree
22	BD(1)C3-H20	297, 298	1.976276664	-0.454237611 Hartree
23	BD(1)C4-C5	299, 300	1.956337212	-0.492241455 Hartree
24	BD(1)C4-H18	301, 302	1.973095839	-0.448073017 Hartree
25	BD(1)C4-H19	303, 304	1.982309654	-0.459441894 Hartree
26	BD(1)C5-C6	305, 306	1.976306079	-0.535240348 Hartree
27	BD(1)C5-H16	307, 308	1.980194534	-0.459399066 Hartree
28	BD(1)C5-H17	309, 310	1.974018579	-0.454613651 Hartree
29	BD(1)C6-C7	311, 312	1.982505017	-0.617527973 Hartree
30	BD(2)C6-C7	313, 314	1.842927090	-0.265371128 Hartree
31	BD(1)C6-C12	315, 316	1.983208640	-0.546263063 Hartree
32	BD(1)C7-C8	317, 318	1.987583148	-0.581044899 Hartree
33	BD(1)C7-H11	319, 320	1.978805711	-0.482746437 Hartree
34	BD(1)C8-O9	321, 322	1.997078904	-0.885873807 Hartree
35	BD(2)C8-O9	323, 324	1.977095275	-0.364623137 Hartree
36	BD(1)C8-H10	325, 326	1.989391692	-0.499146479 Hartree
37	BD(1)C12-H13	327, 328	1.991037407	-0.480968080 Hartree
38	BD(1)C12-H14	329, 330	1.975667878	-0.478513738 Hartree
39	BD(1)C12-H15	331, 332	1.974028649	-0.477891284 Hartree
40	BD(1)C21-H22	333, 334	1.989785693	-0.465462006 Hartree
41	BD(1)C21-H23	335, 336	1.981157612	-0.459696558 Hartree
42	BD(1)C21-H24	337, 338	1.981281727	-0.460155986 Hartree
43	BD*(1)C1-C2		0.015856740	0.432718391 Hartree
44	BD*(1)C1-H25		0.005239443	0.465492985 Hartree
45	BD*(1)C1-H26		0.010694263	0.449559783 Hartree
46	BD*(1)C1-H27		0.010725911	0.450272819 Hartree
47	BD*(1)C2-C3		0.018248993	0.700429594 Hartree
48	BD*(2)C2-C3		0.079233724	0.080548636 Hartree
49	BD*(1)C2-C21		0.020497433	0.432612590 Hartree
50	BD*(1)C3-C4		0.015487616	0.453051195 Hartree
51	BD*(1)C3-H20		0.015612823	0.483224945 Hartree
52	BD*(1)C4-C5		0.019840118	0.368423118 Hartree
53	BD*(1)C4-H18		0.016372274	0.469464953 Hartree
54	BD*(1)C4-H19		0.014638006	0.460717143 Hartree
55	BD*(1)C5-C6		0.023687055	0.425564973 Hartree
56	BD*(1)C5-H16		0.014234567	0.451297890 Hartree
57	BD*(1)C5-H17		0.015890736	0.474590475 Hartree
58	BD*(1)C6-C7		0.019552481	0.647384643 Hartree
59	BD*(2)C6-C7		0.094917306	0.048113732 Hartree
60	BD*(1)C6-C12		0.014465906	0.413750593 Hartree
61	BD*(1)C7-C8		0.050559849	0.473212742 Hartree
62	BD*(1)C7-H11		0.014457676	0.463587815 Hartree
63	BD*(1)C8-O9		0.006298069	0.601344459 Hartree
64	BD*(2)C8-O9		0.139638542	0.017792532 Hartree
65	BD*(1)C8-H10		0.060014718	0.417882037 Hartree
66	BD*(1)C12-H13		0.005664478	0.447477921 Hartree
67	BD*(1)C12-H14		0.008564978	0.433523534 Hartree
68	BD*(1)C12-H15		0.008952261	0.431651338 Hartree
69	BD*(1)C21-H22		0.006766267	0.467533075 Hartree
70	BD*(1)C21-H23		0.010445518	0.447549737 Hartree
71	BD*(1)C21-H24		0.010185605	0.446549311 Hartree
72	RY(1)C1	339	0.002612725	0.834081534 Hartree
73	RY(2)C1	340	0.000548407	1.744629522 Hartree
74	RY(3)C1	341	0.000256659	0.975552212 Hartree
75	RY(4)C1	342	0.000039721	1.596941239 Hartree
76	RY(5)C1	343	0.000018781	1.322010855 Hartree
77	RY(6)C1	344	0.000006575	2.046689932 Hartree
78	RY(7)C1	345	0.000002912	3.330341251 Hartree
79	RY(8)C1	346	0.000002027	2.322122093 Hartree
80	RY(9)C1	347	0.000000470	1.750874381 Hartree
81	RY(10)C1	348	0.000000246	1.841670000 Hartree
82	RY(1)C2	349	0.004021141	1.223759342 Hartree
83	RY(2)C2	350	0.002742646	0.911652793 Hartree
84	RY(3)C2	351	0.002531383	0.943380451 Hartree
85	RY(4)C2	352	0.000354306	2.234730726 Hartree
86	RY(5)C2	353	0.000197766	1.900970559 Hartree
87	RY(6)C2	354	0.000143900	2.571139224 Hartree
88	RY(7)C2	355	0.000074713	2.689346291 Hartree
89	RY(8)C2	356	0.000033548	1.837712658 Hartree
90	RY(9)C2	357	0.000003668	1.845768575 Hartree
91	RY(10)C2	358	0.000000340	2.735774300 Hartree
92	RY(1)C3	359	0.004555111	1.199341860 Hartree
93	RY(2)C3	360	0.002818155	0.839161110 Hartree
94	RY(3)C3	361	0.001485811	0.889538185 Hartree
95	RY(4)C3	362	0.000307029	1.335248398 Hartree
96	RY(5)C3	363	0.000102707	2.470549718 Hartree
97	RY(6)C3	364	0.000064289	1.850007164 Hartree
98	RY(7)C3	365	0.000031937	2.560112042 Hartree
99	RY(8)C3	366	0.000009084	2.107281414 Hartree
100	RY(9)C3	367	0.000008331	3.263666287 Hartree
101	RY(10)C3	368	0.000004198	2.138729491 Hartree
102	RY(1)C4	369	0.004799713	1.061644951 Hartree
103	RY(2)C4	370	0.001859352	0.963413863 Hartree
104	RY(3)C4	371	0.000587654	1.500309459 Hartree
105	RY(4)C4	372	0.000422641	1.099033597 Hartree
106	RY(5)C4	373	0.000265527	1.881687830 Hartree
107	RY(6)C4	374	0.000126092	2.047029550 Hartree
108	RY(7)C4	375	0.000045869	2.411759784 Hartree
109	RY(8)C4	376	0.000025294	2.075136101 Hartree
110	RY(9)C4	377	0.000006551	2.423694149 Hartree
111	RY(10)C4	378	0.000004821	3.208823076 Hartree
112	RY(1)C5	379	0.005160344	1.113026602 Hartree
113	RY(2)C5	380	0.001932258	0.880400189 Hartree
114	RY(3)C5	381	0.000650044	1.503294911 Hartree
115	RY(4)C5	382	0.000391026	1.238727237 Hartree
116	RY(5)C5	383	0.000238334	1.986777828 Hartree
117	RY(6)C5	384	0.000157469	2.050597010 Hartree
118	RY(7)C5	385	0.000051421	2.022338305 Hartree
119	RY(8)C5	386	0.000038482	2.211366111 Hartree
120	RY(9)C5	387	0.000012804	2.275070717 Hartree
121	RY(10)C5	388	0.000003494	3.450866346 Hartree
122	RY(1)C6	389	0.004853504	1.205741909 Hartree
123	RY(2)C6	390	0.003118027	0.913511950 Hartree
124	RY(3)C6	391	0.002614303	0.969767871 Hartree
125	RY(4)C6	392	0.000524147	1.720139937 Hartree
126	RY(5)C6	393	0.000309767	1.997490987 Hartree
127	RY(6)C6	394	0.000210339	2.148466837 Hartree
128	RY(7)C6	395	0.000109139	2.187866969 Hartree
129	RY(8)C6	396	0.000037558	2.054994196 Hartree
130	RY(9)C6	397	0.000018834	3.506965140 Hartree
131	RY(10)C6	398	0.000007784	2.222061240 Hartree
132	RY(1)C7	399	0.005209916	1.186652534 Hartree
133	RY(2)C7	400	0.001182630	0.902694442 Hartree
134	RY(3)C7	401	0.000617042	0.781382063 Hartree
135	RY(4)C7	402	0.000418709	1.228188547 Hartree
136	RY(5)C7	403	0.000147057	2.194826655 Hartree
137	RY(6)C7	404	0.000115051	1.834490148 Hartree
138	RY(7)C7	405	0.000046793	3.956153645 Hartree
139	RY(8)C7	406	0.000020172	2.194947236 Hartree
140	RY(9)C7	407	0.000006860	1.843278260 Hartree
141	RY(10)C7	408	0.000000517	2.232349096 Hartree
142	RY(1)C8	409	0.012360863	0.787048655 Hartree
143	RY(2)C8	410	0.004455804	2.003096815 Hartree
144	RY(3)C8	411	0.002100738	1.060686141 Hartree
145	RY(4)C8	412	0.001461080	1.974996651 Hartree
146	RY(5)C8	413	0.000272789	1.484101378 Hartree
147	RY(6)C8	414	0.000109535	3.365742178 Hartree
148	RY(7)C8	415	0.000048397	1.025912944 Hartree
149	RY(8)C8	416	0.000006818	2.199163678 Hartree
150	RY(9)C8	417	0.000000885	1.778868531 Hartree
151	RY(10)C8	418	0.000001346	2.196118421 Hartree
152	RY(1)O9	419	0.002897232	1.202900008 Hartree
153	RY(2)O9	420	0.000419523	1.049066412 Hartree
154	RY(3)O9	421	0.000219118	1.661269173 Hartree
155	RY(4)O9	422	0.000069264	1.320592505 Hartree
156	RY(5)O9	423	0.000028231	2.918263767 Hartree
157	RY(6)O9	424	0.000005329	2.319037967 Hartree
158	RY(7)O9	425	0.000003913	1.940149725 Hartree
159	RY(8)O9	426	0.000000420	2.113823235 Hartree
160	RY(9)O9	427	0.000001292	2.414605422 Hartree
161	RY(10)O9	428	0.000000214	2.321487680 Hartree
162	RY(1)H10	429	0.003734667	0.626628729 Hartree
163	RY(1)H11	430	0.001426945	0.614176385 Hartree
164	RY(1)C12	431	0.002775607	0.799017706 Hartree
165	RY(2)C12	432	0.000447815	1.725902798 Hartree
166	RY(3)C12	433	0.000201081	0.937321564 Hartree
167	RY(4)C12	434	0.000051295	1.692725630 Hartree
168	RY(5)C12	435	0.000023973	1.053537001 Hartree
169	RY(6)C12	436	0.000016677	1.998755061 Hartree
170	RY(7)C12	437	0.000007507	2.475275057 Hartree
171	RY(8)C12	438	0.000005320	2.347925746 Hartree
172	RY(9)C12	439	0.000003381	2.510792735 Hartree
173	RY(10)C12	440	0.000001250	2.079176781 Hartree
174	RY(1)H13	441	0.000852233	0.658912143 Hartree
175	RY(1)H14	442	0.000990742	0.679800275 Hartree
176	RY(1)H15	443	0.001025568	0.661280487 Hartree
177	RY(1)H16	444	0.001795869	0.681743098 Hartree
178	RY(1)H17	445	0.002162954	0.735673392 Hartree
179	RY(1)H18	446	0.002038376	0.715271076 Hartree
180	RY(1)H19	447	0.001266983	0.758768809 Hartree
181	RY(1)H20	448	0.001463771	0.655731079 Hartree
182	RY(1)C21	449	0.002355488	0.853298257 Hartree
183	RY(2)C21	450	0.000525987	1.713351165 Hartree
184	RY(3)C21	451	0.000323954	0.816957447 Hartree
185	RY(4)C21	452	0.000052589	1.585289489 Hartree
186	RY(5)C21	453	0.000033006	1.138701720 Hartree
187	RY(6)C21	454	0.000008264	2.153411764 Hartree
188	RY(7)C21	455	0.000004879	2.539082644 Hartree
189	RY(8)C21	456	0.000002670	1.877573923 Hartree
190	RY(9)C21	457	0.000002023	3.157088495 Hartree
191	RY(10)C21	458	0.000000193	1.943701979 Hartree
192	RY(1)H22	459	0.000682520	0.724058440 Hartree
193	RY(1)H23	460	0.001240432	0.671894493 Hartree
194	RY(1)H24	461	0.001205707	0.671873950 Hartree
195	RY(1)H25	462	0.000835122	0.679523022 Hartree
196	RY(1)H26	463	0.001273506	0.674106277 Hartree
197	RY(1)H27	464	0.001293702	0.674096670 Hartree

Quote

ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH

WebMO Job Summary

513793: Neral C10H16O, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote