WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₁H₁₄O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-502.758614177 Hartree
Dipole Moment	1.4063 Debye
Server	default (2770169)
CPU time	236.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.4852717	0.04954333107
b	0.6362663	0.02122355927
c	0.4590908	0.01531362073

Molecular Orbitals

Display Range		- / 208
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.16118 Hartree
2	-	2	-10.24540 Hartree
3	-	2	-10.19759 Hartree
4	-	2	-10.19572 Hartree
5	-	2	-10.19247 Hartree
6	-	2	-10.19019 Hartree
7	-	2	-10.18869 Hartree
8	-	2	-10.18457 Hartree
9	-	2	-10.18445 Hartree
10	-	2	-10.17644 Hartree
11	-	2	-10.17278 Hartree
12	-	2	-10.17090 Hartree
13	-	2	-0.98436 Hartree
14	-	2	-0.83996 Hartree
15	-	2	-0.79640 Hartree
16	-	2	-0.76903 Hartree
17	-	2	-0.73865 Hartree
18	-	2	-0.69255 Hartree
19	-	2	-0.66823 Hartree
20	-	2	-0.66759 Hartree
21	-	2	-0.57320 Hartree
22	-	2	-0.56636 Hartree
23	-	2	-0.53940 Hartree
24	-	2	-0.51563 Hartree
25	-	2	-0.48317 Hartree
26	-	2	-0.46077 Hartree
27	-	2	-0.43622 Hartree
28	-	2	-0.42543 Hartree
29	-	2	-0.42038 Hartree
30	-	2	-0.41841 Hartree
31	-	2	-0.40883 Hartree
32	-	2	-0.40217 Hartree
33	-	2	-0.39292 Hartree
34	-	2	-0.38491 Hartree
35	-	2	-0.37157 Hartree
36	-	2	-0.35569 Hartree
37	-	2	-0.34969 Hartree
38	-	2	-0.33726 Hartree
39	-	2	-0.33141 Hartree
40	-	2	-0.31167 Hartree
41	-	2	-0.30057 Hartree
42	-	2	-0.25300 Hartree
43	-	2	-0.22617 Hartree
44	-	2	-0.20755 Hartree
45	-	0	-0.00569 Hartree
46	-	0	0.01582 Hartree
47	-	0	0.02518 Hartree
48	-	0	0.03379 Hartree
49	-	0	0.10932 Hartree
50	-	0	0.11715 Hartree
51	-	0	0.12790 Hartree
52	-	0	0.13278 Hartree
53	-	0	0.13382 Hartree
54	-	0	0.14681 Hartree
55	-	0	0.15217 Hartree
56	-	0	0.17217 Hartree
57	-	0	0.17845 Hartree
58	-	0	0.18466 Hartree
59	-	0	0.18936 Hartree
60	-	0	0.19214 Hartree
61	-	0	0.19774 Hartree
62	-	0	0.21091 Hartree
63	-	0	0.22602 Hartree
64	-	0	0.24202 Hartree
65	-	0	0.25406 Hartree
66	-	0	0.27165 Hartree
67	-	0	0.28792 Hartree
68	-	0	0.32433 Hartree
69	-	0	0.34203 Hartree
70	-	0	0.34511 Hartree
71	-	0	0.37388 Hartree
72	-	0	0.39064 Hartree
73	-	0	0.45877 Hartree
74	-	0	0.47423 Hartree
75	-	0	0.50621 Hartree
76	-	0	0.52298 Hartree
77	-	0	0.53482 Hartree
78	-	0	0.55156 Hartree
79	-	0	0.55755 Hartree
80	-	0	0.56074 Hartree
81	-	0	0.56456 Hartree
82	-	0	0.56972 Hartree
83	-	0	0.58226 Hartree
84	-	0	0.59493 Hartree
85	-	0	0.60981 Hartree
86	-	0	0.61564 Hartree
87	-	0	0.62243 Hartree
88	-	0	0.64255 Hartree
89	-	0	0.65690 Hartree
90	-	0	0.67055 Hartree
91	-	0	0.68988 Hartree
92	-	0	0.69670 Hartree
93	-	0	0.71494 Hartree
94	-	0	0.72660 Hartree
95	-	0	0.73128 Hartree
96	-	0	0.74651 Hartree
97	-	0	0.76748 Hartree
98	-	0	0.77719 Hartree
99	-	0	0.78043 Hartree
100	-	0	0.79157 Hartree
101	-	0	0.81551 Hartree
102	-	0	0.84626 Hartree
103	-	0	0.85628 Hartree
104	-	0	0.86251 Hartree
105	-	0	0.88041 Hartree
106	-	0	0.88308 Hartree
107	-	0	0.89638 Hartree
108	-	0	0.90664 Hartree
109	-	0	0.90929 Hartree
110	-	0	0.91861 Hartree
111	-	0	0.93520 Hartree
112	-	0	0.94086 Hartree
113	-	0	0.94827 Hartree
114	-	0	0.95868 Hartree
115	-	0	0.97194 Hartree
116	-	0	0.98849 Hartree
117	-	0	1.01159 Hartree
118	-	0	1.01407 Hartree
119	-	0	1.02951 Hartree
120	-	0	1.08835 Hartree
121	-	0	1.12456 Hartree
122	-	0	1.13833 Hartree
123	-	0	1.15080 Hartree
124	-	0	1.15852 Hartree
125	-	0	1.17736 Hartree
126	-	0	1.20215 Hartree
127	-	0	1.24006 Hartree
128	-	0	1.26310 Hartree
129	-	0	1.30276 Hartree
130	-	0	1.32737 Hartree
131	-	0	1.33881 Hartree
132	-	0	1.36428 Hartree
133	-	0	1.37997 Hartree
134	-	0	1.40233 Hartree
135	-	0	1.45163 Hartree
136	-	0	1.46650 Hartree
137	-	0	1.48453 Hartree
138	-	0	1.50504 Hartree
139	-	0	1.52214 Hartree
140	-	0	1.58577 Hartree
141	-	0	1.61940 Hartree
142	-	0	1.67909 Hartree
143	-	0	1.70452 Hartree
144	-	0	1.73472 Hartree
145	-	0	1.76807 Hartree
146	-	0	1.77116 Hartree
147	-	0	1.78441 Hartree
148	-	0	1.81047 Hartree
149	-	0	1.81969 Hartree
150	-	0	1.84715 Hartree
151	-	0	1.85722 Hartree
152	-	0	1.86926 Hartree
153	-	0	1.88921 Hartree
154	-	0	1.89652 Hartree
155	-	0	1.90546 Hartree
156	-	0	1.90990 Hartree
157	-	0	1.92891 Hartree
158	-	0	1.99800 Hartree
159	-	0	2.02447 Hartree
160	-	0	2.03492 Hartree
161	-	0	2.06629 Hartree
162	-	0	2.07144 Hartree
163	-	0	2.12786 Hartree
164	-	0	2.14105 Hartree
165	-	0	2.15326 Hartree
166	-	0	2.18761 Hartree
167	-	0	2.20545 Hartree
168	-	0	2.21915 Hartree
169	-	0	2.24326 Hartree
170	-	0	2.25786 Hartree
171	-	0	2.26647 Hartree
172	-	0	2.30178 Hartree
173	-	0	2.31126 Hartree
174	-	0	2.32803 Hartree
175	-	0	2.33600 Hartree
176	-	0	2.34672 Hartree
177	-	0	2.36052 Hartree
178	-	0	2.36835 Hartree
179	-	0	2.40656 Hartree
180	-	0	2.42702 Hartree
181	-	0	2.47593 Hartree
182	-	0	2.48445 Hartree
183	-	0	2.54143 Hartree
184	-	0	2.62342 Hartree
185	-	0	2.64596 Hartree
186	-	0	2.69064 Hartree
187	-	0	2.70276 Hartree
188	-	0	2.77011 Hartree
189	-	0	2.79059 Hartree
190	-	0	2.79861 Hartree
191	-	0	2.82657 Hartree
192	-	0	2.87828 Hartree
193	-	0	2.90326 Hartree
194	-	0	3.02280 Hartree
195	-	0	3.12360 Hartree
196	-	0	3.35246 Hartree
197	-	0	3.98497 Hartree
198	-	0	4.08879 Hartree
199	-	0	4.12245 Hartree
200	-	0	4.15580 Hartree
201	-	0	4.21908 Hartree
202	-	0	4.24174 Hartree
203	-	0	4.26440 Hartree
204	-	0	4.30635 Hartree
205	-	0	4.37110 Hartree
206	-	0	4.43308 Hartree
207	-	0	4.51206 Hartree
208	-	0	4.75907 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.68758
2	C	-0.06011
3	C	-0.23054
4	C	-0.03425
5	C	-0.24408
6	C	-0.06977
7	C	0.31249
8	O	-0.74462
9	H	0.49732
10	C	-0.66684
11	H	0.20166
12	H	0.24580
13	H	0.24508
14	H	0.24972
15	C	-0.49703
16	C	-0.20646
17	C	-0.45356
18	H	0.22182
19	H	0.22247
20	H	0.22727
21	H	0.24906
22	H	0.25364
23	H	0.23549
24	H	0.25691
25	H	0.23799
26	H	0.23811

Natural Atomic Orbitals

Display Range		- / 208
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999405859	-10.040337366 Hartree
2	C1 Val(2S)	1.101894249	-0.241810146 Hartree
3	C1 Ryd(3S)	0.000143118	1.332006468 Hartree
4	C1 Ryd(4S)	0.000006745	4.227052459 Hartree
5	C1 Val(2p)	1.153822946	-0.065607922 Hartree
6	C1 Ryd(3p)	0.001527284	0.612612622 Hartree
7	C1 Val(2p)	1.185273032	-0.067656752 Hartree
8	C1 Ryd(3p)	0.001890990	0.615342094 Hartree
9	C1 Val(2p)	1.239866046	-0.069853025 Hartree
10	C1 Ryd(3p)	0.000453386	0.644464450 Hartree
11	C1 Ryd(3d)	0.000884086	2.256994165 Hartree
12	C1 Ryd(3d)	0.000193169	1.787322947 Hartree
13	C1 Ryd(3d)	0.001131332	2.206367451 Hartree
14	C1 Ryd(3d)	0.000410121	2.081801230 Hartree
15	C1 Ryd(3d)	0.000677171	2.147492295 Hartree
16	C2 Cor(1S)	1.998969366	-10.053695328 Hartree
17	C2 Val(2S)	0.900604242	-0.152237940 Hartree
18	C2 Ryd(3S)	0.000544600	1.056238495 Hartree
19	C2 Ryd(4S)	0.000043634	4.239292012 Hartree
20	C2 Val(2p)	1.070003615	-0.037741550 Hartree
21	C2 Ryd(3p)	0.004160078	1.114346482 Hartree
22	C2 Val(2p)	1.068301581	-0.044819790 Hartree
23	C2 Ryd(3p)	0.004069927	0.999851634 Hartree
24	C2 Val(2p)	1.008965583	-0.088349639 Hartree
25	C2 Ryd(3p)	0.001415969	0.707738493 Hartree
26	C2 Ryd(3d)	0.000595782	2.423183034 Hartree
27	C2 Ryd(3d)	0.000544190	1.918666918 Hartree
28	C2 Ryd(3d)	0.000661676	1.928917389 Hartree
29	C2 Ryd(3d)	0.000869925	2.438829686 Hartree
30	C2 Ryd(3d)	0.000360852	2.333506381 Hartree
31	C3 Cor(1S)	1.998985408	-10.037218895 Hartree
32	C3 Val(2S)	0.952556999	-0.155232174 Hartree
33	C3 Ryd(3S)	0.000536371	1.204629216 Hartree
34	C3 Ryd(4S)	0.000038074	4.076394866 Hartree
35	C3 Val(2p)	1.050479018	-0.027222103 Hartree
36	C3 Ryd(3p)	0.002893502	0.771173360 Hartree
37	C3 Val(2p)	1.188080958	-0.047337482 Hartree
38	C3 Ryd(3p)	0.004442259	1.146588708 Hartree
39	C3 Val(2p)	1.029325206	-0.094755036 Hartree
40	C3 Ryd(3p)	0.000465685	0.649210796 Hartree
41	C3 Ryd(3d)	0.000647100	2.418276856 Hartree
42	C3 Ryd(3d)	0.000498067	1.957090183 Hartree
43	C3 Ryd(3d)	0.000272913	1.839847372 Hartree
44	C3 Ryd(3d)	0.000877413	2.390768630 Hartree
45	C3 Ryd(3d)	0.000436894	2.324481137 Hartree
46	C4 Cor(1S)	1.999069654	-10.047440435 Hartree
47	C4 Val(2S)	0.891762480	-0.141114325 Hartree
48	C4 Ryd(3S)	0.000714622	1.062606936 Hartree
49	C4 Ryd(4S)	0.000039758	4.258921046 Hartree
50	C4 Val(2p)	1.044943303	-0.034567335 Hartree
51	C4 Ryd(3p)	0.004554336	1.171677989 Hartree
52	C4 Val(2p)	1.078560684	-0.034233165 Hartree
53	C4 Ryd(3p)	0.004131133	0.957286941 Hartree
54	C4 Val(2p)	1.005944195	-0.086714851 Hartree
55	C4 Ryd(3p)	0.001621989	0.716678029 Hartree
56	C4 Ryd(3d)	0.000732792	2.433429824 Hartree
57	C4 Ryd(3d)	0.000490424	1.946975321 Hartree
58	C4 Ryd(3d)	0.000624629	1.944502730 Hartree
59	C4 Ryd(3d)	0.000710691	2.437323751 Hartree
60	C4 Ryd(3d)	0.000347588	2.315336373 Hartree
61	C5 Cor(1S)	1.999011156	-10.026818096 Hartree
62	C5 Val(2S)	0.953903854	-0.150008417 Hartree
63	C5 Ryd(3S)	0.000686045	1.145196167 Hartree
64	C5 Ryd(4S)	0.000043266	4.171779235 Hartree
65	C5 Val(2p)	1.140377090	-0.039702980 Hartree
66	C5 Ryd(3p)	0.003236887	1.058169493 Hartree
67	C5 Val(2p)	1.118813763	-0.031646286 Hartree
68	C5 Ryd(3p)	0.003847556	0.966331473 Hartree
69	C5 Val(2p)	1.020851935	-0.091424588 Hartree
70	C5 Ryd(3p)	0.000595750	0.690342686 Hartree
71	C5 Ryd(3d)	0.000850557	2.398633370 Hartree
72	C5 Ryd(3d)	0.000372571	1.891537924 Hartree
73	C5 Ryd(3d)	0.000429377	1.919336405 Hartree
74	C5 Ryd(3d)	0.000639989	2.459272226 Hartree
75	C5 Ryd(3d)	0.000424268	2.330938359 Hartree
76	C6 Cor(1S)	1.998964152	-10.050777589 Hartree
77	C6 Val(2S)	0.898353405	-0.151406315 Hartree
78	C6 Ryd(3S)	0.000559539	1.058805421 Hartree
79	C6 Ryd(4S)	0.000051134	4.241937952 Hartree
80	C6 Val(2p)	1.088374959	-0.040448684 Hartree
81	C6 Ryd(3p)	0.004054459	0.940220418 Hartree
82	C6 Val(2p)	1.050101239	-0.043854466 Hartree
83	C6 Ryd(3p)	0.004176346	1.175391804 Hartree
84	C6 Val(2p)	1.020661178	-0.090314620 Hartree
85	C6 Ryd(3p)	0.001536643	0.709959538 Hartree
86	C6 Ryd(3d)	0.000828579	2.441908683 Hartree
87	C6 Ryd(3d)	0.000551883	1.946802743 Hartree
88	C6 Ryd(3d)	0.000575710	1.903363394 Hartree
89	C6 Ryd(3d)	0.000616986	2.430910362 Hartree
90	C6 Ryd(3d)	0.000358843	2.331729795 Hartree
91	C7 Cor(1S)	1.998388029	-10.115527664 Hartree
92	C7 Val(2S)	0.856492772	-0.149900777 Hartree
93	C7 Ryd(3S)	0.000595356	1.133348324 Hartree
94	C7 Ryd(4S)	0.000087455	4.161150618 Hartree
95	C7 Val(2p)	0.772894894	-0.032822025 Hartree
96	C7 Ryd(3p)	0.007283007	0.961853520 Hartree
97	C7 Val(2p)	1.020682706	-0.030902508 Hartree
98	C7 Ryd(3p)	0.003627281	0.935935075 Hartree
99	C7 Val(2p)	1.021760989	-0.101791633 Hartree
100	C7 Ryd(3p)	0.000541908	0.675579753 Hartree
101	C7 Ryd(3d)	0.001241594	2.428846673 Hartree
102	C7 Ryd(3d)	0.001343596	1.915336334 Hartree
103	C7 Ryd(3d)	0.000713729	1.925528456 Hartree
104	C7 Ryd(3d)	0.001363380	2.431503404 Hartree
105	C7 Ryd(3d)	0.000490424	2.332026626 Hartree
106	O8 Cor(1S)	1.999831609	-18.995850994 Hartree
107	O8 Val(2S)	1.709061802	-0.883448690 Hartree
108	O8 Ryd(3S)	0.000478548	1.877589893 Hartree
109	O8 Ryd(4S)	0.000052025	3.568065772 Hartree
110	O8 Val(2p)	1.563077914	-0.277801236 Hartree
111	O8 Ryd(3p)	0.001506461	1.118242801 Hartree
112	O8 Val(2p)	1.552390681	-0.286315832 Hartree
113	O8 Ryd(3p)	0.000667773	1.402338556 Hartree
114	O8 Val(2p)	1.912243078	-0.284147649 Hartree
115	O8 Ryd(3p)	0.000660622	0.980831177 Hartree
116	O8 Ryd(3d)	0.000867217	2.239742204 Hartree
117	O8 Ryd(3d)	0.000844741	1.923543886 Hartree
118	O8 Ryd(3d)	0.000588291	1.788156705 Hartree
119	O8 Ryd(3d)	0.001483136	2.418759127 Hartree
120	O8 Ryd(3d)	0.000870447	2.150868394 Hartree
121	H9 Val(1S)	0.502101991	0.068450983 Hartree
122	H9 Ryd(2S)	0.000578571	0.691832517 Hartree
123	C10 Cor(1S)	1.999389275	-10.057241093 Hartree
124	C10 Val(2S)	1.097158698	-0.255130157 Hartree
125	C10 Ryd(3S)	0.000122817	1.297421130 Hartree
126	C10 Ryd(4S)	0.000008118	4.240027955 Hartree
127	C10 Val(2p)	1.223362784	-0.085535580 Hartree
128	C10 Ryd(3p)	0.002049626	0.669474184 Hartree
129	C10 Val(2p)	1.088963440	-0.076627836 Hartree
130	C10 Ryd(3p)	0.001138142	0.532985058 Hartree
131	C10 Val(2p)	1.250830522	-0.087743415 Hartree
132	C10 Ryd(3p)	0.000518045	0.626118872 Hartree
133	C10 Ryd(3d)	0.000385899	2.085609114 Hartree
134	C10 Ryd(3d)	0.000537878	1.990006861 Hartree
135	C10 Ryd(3d)	0.000782816	1.963704328 Hartree
136	C10 Ryd(3d)	0.000872791	2.240451703 Hartree
137	C10 Ryd(3d)	0.000717214	2.139244802 Hartree
138	H11 Val(1S)	0.796811001	0.067602525 Hartree
139	H11 Ryd(2S)	0.001527922	0.734981719 Hartree
140	H12 Val(1S)	0.753352534	0.088775370 Hartree
141	H12 Ryd(2S)	0.000851678	0.646470060 Hartree
142	H13 Val(1S)	0.754068613	0.088036640 Hartree
143	H13 Ryd(2S)	0.000847968	0.646351861 Hartree
144	H14 Val(1S)	0.748994386	0.107258763 Hartree
145	H14 Ryd(2S)	0.001280687	0.720298439 Hartree
146	C15 Cor(1S)	1.999255301	-10.053620690 Hartree
147	C15 Val(2S)	1.041899370	-0.230014557 Hartree
148	C15 Ryd(3S)	0.000320165	1.440516256 Hartree
149	C15 Ryd(4S)	0.000014596	4.310807380 Hartree
150	C15 Val(2p)	1.043078327	-0.068086149 Hartree
151	C15 Ryd(3p)	0.001514330	0.619602048 Hartree
152	C15 Val(2p)	1.147119807	-0.074921768 Hartree
153	C15 Ryd(3p)	0.002377768	0.629401752 Hartree
154	C15 Val(2p)	1.254377471	-0.081891923 Hartree
155	C15 Ryd(3p)	0.003436154	0.878658719 Hartree
156	C15 Ryd(3d)	0.000695273	2.279381712 Hartree
157	C15 Ryd(3d)	0.000420376	1.901588870 Hartree
158	C15 Ryd(3d)	0.001219093	2.202836746 Hartree
159	C15 Ryd(3d)	0.000635279	2.127774368 Hartree
160	C15 Ryd(3d)	0.000668325	2.157267362 Hartree
161	C16 Cor(1S)	1.999010668	-10.038587106 Hartree
162	C16 Val(2S)	0.979724229	-0.183753079 Hartree
163	C16 Ryd(3S)	0.001581733	1.048266339 Hartree
164	C16 Ryd(4S)	0.000042125	4.254711918 Hartree
165	C16 Val(2p)	1.048137109	-0.062815983 Hartree
166	C16 Ryd(3p)	0.003900140	0.844182354 Hartree
167	C16 Val(2p)	1.023136492	-0.052898326 Hartree
168	C16 Ryd(3p)	0.004055414	0.668039683 Hartree
169	C16 Val(2p)	1.140249818	-0.057971324 Hartree
170	C16 Ryd(3p)	0.003595081	0.798637539 Hartree
171	C16 Ryd(3d)	0.000535566	2.205111426 Hartree
172	C16 Ryd(3d)	0.000865024	2.125592260 Hartree
173	C16 Ryd(3d)	0.000453050	2.316007649 Hartree
174	C16 Ryd(3d)	0.000529687	2.047086878 Hartree
175	C16 Ryd(3d)	0.000642029	2.104918635 Hartree
176	C17 Cor(1S)	1.998984785	-10.026661442 Hartree
177	C17 Val(2S)	1.052418345	-0.205570699 Hartree
178	C17 Ryd(3S)	0.000940141	1.081189344 Hartree
179	C17 Ryd(4S)	0.000034665	4.152975223 Hartree
180	C17 Val(2p)	1.126011950	-0.071334521 Hartree
181	C17 Ryd(3p)	0.003029353	0.862327974 Hartree
182	C17 Val(2p)	1.128394330	-0.063359152 Hartree
183	C17 Ryd(3p)	0.002784794	0.680320755 Hartree
184	C17 Val(2p)	1.134677113	-0.058885796 Hartree
185	C17 Ryd(3p)	0.003307550	0.663182951 Hartree
186	C17 Ryd(3d)	0.000774398	2.105920513 Hartree
187	C17 Ryd(3d)	0.000846953	2.101025540 Hartree
188	C17 Ryd(3d)	0.000341178	2.273180269 Hartree
189	C17 Ryd(3d)	0.000310515	1.938064259 Hartree
190	C17 Ryd(3d)	0.000707322	2.079999258 Hartree
191	H18 Val(1S)	0.777195278	0.087572671 Hartree
192	H18 Ryd(2S)	0.000989041	0.667922166 Hartree
193	H19 Val(1S)	0.776744899	0.088828978 Hartree
194	H19 Ryd(2S)	0.000784877	0.607500283 Hartree
195	H20 Val(1S)	0.771825144	0.097093392 Hartree
196	H20 Ryd(2S)	0.000903545	0.583837812 Hartree
197	H21 Val(1S)	0.749763944	0.097758542 Hartree
198	H21 Ryd(2S)	0.001177022	0.650576654 Hartree
199	H22 Val(1S)	0.744986646	0.097771386 Hartree
200	H22 Ryd(2S)	0.001370553	0.653828721 Hartree
201	H23 Val(1S)	0.763498474	0.092653445 Hartree
202	H23 Ryd(2S)	0.001013643	0.577884848 Hartree
203	H24 Val(1S)	0.742029494	0.120326207 Hartree
204	H24 Ryd(2S)	0.001055606	0.695380673 Hartree
205	H25 Val(1S)	0.761184039	0.097003134 Hartree
206	H25 Ryd(2S)	0.000825672	0.659635813 Hartree
207	H26 Val(1S)	0.761062268	0.097109558 Hartree
208	H26 Ryd(2S)	0.000827963	0.659686722 Hartree

Natural Hybrid Orbitals

Display Range		- / 208
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(26.18%)p2.82(73.78%)d0.00(0.05%)	0.972847740	-0.078760876 Hartree
2	BD(1)C2(C1) 2s(30.67%)p2.26(69.30%)d0.00(0.03%)	1.023741325	-0.100723631 Hartree
3	BD(1)C1(H24) 1s(25.20%)p2.97(74.74%)d0.00(0.06%)	1.254700267	-0.117880712 Hartree
4	BD(1)H24(C1) 24s(100.00%)	0.742028457	0.121018759 Hartree
5	BD(1)C1(H25) 1s(24.29%)p3.11(75.65%)d0.00(0.06%)	1.228386938	-0.116607844 Hartree
6	BD(1)H25(C1) 25s(100.00%)	0.761183766	0.097354443 Hartree
7	BD(1)C1(H26) 1s(24.30%)p3.11(75.64%)d0.00(0.06%)	1.228480411	-0.116624810 Hartree
8	BD(1)H26(C1) 26s(100.00%)	0.761061988	0.097465894 Hartree
9	BD(1)C2(C3) 2s(35.45%)p1.82(64.52%)d0.00(0.04%)	1.010449865	-0.058482011 Hartree
10	BD(1)C3(C2) 3s(34.76%)p1.88(65.20%)d0.00(0.04%)	0.978581115	-0.042384665 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.008807695	-0.088440644 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.029416025	-0.094715623 Hartree
13	BD(1)C2(C7) 2s(33.84%)p1.95(66.11%)d0.00(0.05%)	1.006725597	-0.068645411 Hartree
14	BD(1)C7(C2) 7s(39.56%)p1.53(60.39%)d0.00(0.04%)	0.993383766	-0.056931604 Hartree
15	BD(1)C3(C4) 3s(34.97%)p1.86(64.99%)d0.00(0.04%)	0.985642355	-0.040296977 Hartree
16	BD(1)C4(C3) 4s(34.81%)p1.87(65.15%)d0.00(0.04%)	1.009939498	-0.056345383 Hartree
17	BD(1)C3(H23) 3s(30.23%)p2.31(69.71%)d0.00(0.06%)	1.229716595	-0.132272004 Hartree
18	BD(1)H23(C3) 23s(100.00%)	0.763495860	0.093626362 Hartree
19	BD(1)C4(C5) 4s(34.55%)p1.89(65.41%)d0.00(0.04%)	1.007661010	-0.053311786 Hartree
20	BD(1)C5(C4) 5s(34.38%)p1.91(65.58%)d0.00(0.04%)	0.988422558	-0.040113205 Hartree
21	BD(2)C4(C5) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.006201858	-0.086817639 Hartree
22	BD(2)C5(C4) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.020015705	-0.091180994 Hartree
23	BD(1)C4(C15) 4s(30.60%)p2.27(69.37%)d0.00(0.04%)	0.999064148	-0.093343479 Hartree
24	BD(1)C15(C4) 15s(26.28%)p2.80(73.68%)d0.00(0.05%)	0.997194746	-0.087729067 Hartree
25	BD(1)C5(C6) 5s(34.37%)p1.91(65.59%)d0.00(0.04%)	0.978775020	-0.036428980 Hartree
26	BD(1)C6(C5) 6s(35.56%)p1.81(64.40%)d0.00(0.04%)	1.013078504	-0.055287806 Hartree
27	BD(1)C5(H14) 5s(31.23%)p2.20(68.72%)d0.00(0.05%)	1.249648721	-0.129474640 Hartree
28	BD(1)H14(C5) 14s(100.00%)	0.748989746	0.108603589 Hartree
29	BD(1)C6(C7) 6s(33.98%)p1.94(65.97%)d0.00(0.04%)	1.017951562	-0.069901687 Hartree
30	BD(1)C7(C6) 7s(37.64%)p1.66(62.32%)d0.00(0.04%)	0.990053846	-0.050065699 Hartree
31	BD(2)C6(C7) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.020446177	-0.090329132 Hartree
32	BD(2)C7(C6) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.022236977	-0.101767741 Hartree
33	BD(1)C6(C10) 6s(30.41%)p2.29(69.56%)d0.00(0.03%)	1.007744184	-0.103287839 Hartree
34	BD(1)C10(C6) 10s(26.38%)p2.79(73.58%)d0.00(0.05%)	0.990399621	-0.095764316 Hartree
35	BD(1)C7(O8) 7s(22.61%)p3.42(77.22%)d0.01(0.18%)	0.669948282	-0.096611716 Hartree
36	BD(1)O8(C7) 8s(29.56%)p2.38(70.37%)d0.00(0.07%)	1.351691478	-0.429857031 Hartree
37	BD(1)O8(H9) 8s(21.00%)p3.76(78.91%)d0.00(0.09%)	1.497314205	-0.433526178 Hartree
38	BD(1)H9(O8) 9s(100.00%)	0.502096866	0.070213158 Hartree
39	BD(1)C10(H11) 10s(24.51%)p3.08(75.43%)d0.00(0.06%)	1.199879530	-0.127282020 Hartree
40	BD(1)H11(C10) 11s(100.00%)	0.796806989	0.068839286 Hartree
41	BD(1)C10(H12) 10s(24.54%)p3.07(75.40%)d0.00(0.06%)	1.237137840	-0.134004434 Hartree
42	BD(1)H12(C10) 12s(100.00%)	0.753352039	0.089253313 Hartree
43	BD(1)C10(H13) 10s(24.53%)p3.07(75.41%)d0.00(0.06%)	1.236400742	-0.133962511 Hartree
44	BD(1)H13(C10) 13s(100.00%)	0.754068138	0.088504345 Hartree
45	BD(1)C15(C16) 15s(25.64%)p2.90(74.32%)d0.00(0.04%)	1.013376596	-0.096997012 Hartree
46	BD(1)C16(C15) 16s(31.27%)p2.20(68.70%)d0.00(0.04%)	0.983640399	-0.088313672 Hartree
47	BD(1)C15(H21) 15s(23.88%)p3.18(76.06%)d0.00(0.06%)	1.238867966	-0.126187975 Hartree
48	BD(1)H21(C15) 21s(100.00%)	0.749762423	0.098598711 Hartree
49	BD(1)C15(H22) 15s(24.17%)p3.14(75.77%)d0.00(0.06%)	1.240657942	-0.128580998 Hartree
50	BD(1)H22(C15) 22s(100.00%)	0.744982887	0.099102153 Hartree
51	BD(1)C16(C17) 16s(38.85%)p1.57(61.11%)d0.00(0.04%)	1.005915446	-0.025053906 Hartree
52	BD(1)C17(C16) 17s(39.62%)p1.52(60.34%)d0.00(0.04%)	0.993386611	-0.013175319 Hartree
53	BD(2)C16(C17) 16s(0.01%)p99.99(99.91%)d6.84(0.08%)	0.982244125	-0.098090484 Hartree
54	BD(2)C17(C16) 17s(0.01%)p99.99(99.91%)d5.96(0.08%)	1.020204708	-0.106251556 Hartree
55	BD(1)C16(H20) 16s(29.84%)p2.35(70.10%)d0.00(0.06%)	1.226092093	-0.128410433 Hartree
56	BD(1)H20(C16) 20s(100.00%)	0.771821975	0.098206540 Hartree
57	BD(1)C17(H18) 17s(30.31%)p2.30(69.63%)d0.00(0.06%)	1.218179956	-0.129130295 Hartree
58	BD(1)H18(C17) 18s(100.00%)	0.777190641	0.088946862 Hartree
59	BD(1)C17(H19) 17s(30.03%)p2.33(69.91%)d0.00(0.06%)	1.216981456	-0.126525391 Hartree
60	BD(1)H19(C17) 19s(100.00%)	0.776743468	0.089590488 Hartree
61	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999405849	-10.040145761 Hartree
62	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998967999	-10.054098186 Hartree
63	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998990370	-10.037566551 Hartree
64	CR(1)C4 s(100.00%)	1.999068056	-10.047626842 Hartree
65	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999013907	-10.027195594 Hartree
66	CR(1)C6 s(100.00%)p0.00(0.00%)	1.998962857	-10.051226672 Hartree
67	CR(1)C7 s(100.00%)p0.00(0.00%)	1.998397430	-10.115978170 Hartree
68	CR(1)O8 s(100.00%)	1.999831839	-18.996059453 Hartree
69	CR(1)C10 s(100.00%)p0.00(0.00%)	1.999389581	-10.057016336 Hartree
70	CR(1)C15 s(100.00%)p0.00(0.00%)	1.999255260	-10.053543664 Hartree
71	CR(1)C16 s(100.00%)p0.00(0.00%)	1.999016032	-10.038883533 Hartree
72	CR(1)C17 s(100.00%)p0.00(0.00%)	1.998994699	-10.027038494 Hartree
73	LP(1)O8 s(49.41%)p1.02(50.55%)d0.00(0.04%)	1.979162741	-0.583270407 Hartree
74	LP(2)O8 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.914582345	-0.285259654 Hartree
75	RY*(1)C1 s(0.27%)p99.99(92.78%)d25.83(6.95%)	0.002332135	0.794431597 Hartree
76	RY*(2)C1 s(0.00%)p1.00(56.68%)d0.76(43.32%)	0.000745677	1.261145178 Hartree
77	RY*(3)C1 s(12.35%)p6.96(85.98%)d0.13(1.66%)	0.000541962	0.684422531 Hartree
78	RY*(4)C1 s(0.00%)p1.00(43.35%)d1.31(56.65%)	0.000062427	1.381475923 Hartree
79	RY*(5)C1 s(0.89%)p6.93(6.17%)d99.99(92.94%)	0.000028563	1.970809175 Hartree
80	RY*(6)C1 s(0.04%)p44.46(1.80%)d99.99(98.16%)	0.000013137	2.218001032 Hartree
81	RY*(7)C1 s(99.92%)p0.00(0.00%)d0.00(0.08%)	0.000006492	4.241650532 Hartree
82	RY*(8)C1 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000007172	1.983765706 Hartree
83	RY*(9)C1 s(85.98%)p0.15(12.48%)d0.02(1.54%)	0.000016457	1.215549882 Hartree
84	RY*(10)C1 s(0.58%)p1.53(0.89%)d99.99(98.53%)	0.000004308	2.144959420 Hartree
85	RY*(1)C2 s(3.59%)p25.19(90.52%)d1.64(5.89%)	0.004486818	1.295770656 Hartree
86	RY*(2)C2 s(0.04%)p99.99(95.66%)d99.99(4.31%)	0.003747544	1.004373747 Hartree
87	RY*(3)C2 s(0.00%)p1.00(83.47%)d0.20(16.53%)	0.001633662	0.905228987 Hartree
88	RY*(4)C2 s(0.02%)p8.20(0.14%)d99.99(99.84%)	0.000682582	1.935815250 Hartree
89	RY*(5)C2 s(92.42%)p0.04(3.41%)d0.05(4.17%)	0.000370769	1.111275456 Hartree
90	RY*(6)C2 s(3.77%)p1.07(4.05%)d24.47(92.19%)	0.000235662	2.318051901 Hartree
91	RY*(7)C2 s(0.01%)p99.99(16.42%)d99.99(83.57%)	0.000137975	1.700726409 Hartree
92	RY*(8)C2 s(13.46%)p0.32(4.30%)d6.11(82.24%)	0.000069143	2.651218570 Hartree
93	RY*(9)C2 s(60.13%)p0.03(2.06%)d0.63(37.81%)	0.000041322	3.420817858 Hartree
94	RY*(10)C2 s(26.60%)p0.00(0.08%)d2.76(73.32%)	0.000013062	2.810837327 Hartree
95	RY*(1)C3 s(0.33%)p99.99(92.17%)d22.43(7.50%)	0.004359503	1.281223959 Hartree
96	RY*(2)C3 s(0.00%)p1.00(96.47%)d0.04(3.53%)	0.002367037	0.821372363 Hartree
97	RY*(3)C3 s(0.14%)p19.98(2.87%)d99.99(96.98%)	0.000597266	1.914607606 Hartree
98	RY*(4)C3 s(0.50%)p99.99(88.25%)d22.64(11.25%)	0.000437002	0.756606499 Hartree
99	RY*(5)C3 s(96.92%)p0.01(1.26%)d0.02(1.83%)	0.000278471	1.125106842 Hartree
100	RY*(6)C3 s(2.07%)p1.67(3.45%)d45.58(94.47%)	0.000066991	2.386607599 Hartree
101	RY*(7)C3 s(66.26%)p0.00(0.24%)d0.51(33.50%)	0.000039533	3.535377666 Hartree
102	RY*(8)C3 s(4.33%)p1.61(6.96%)d20.49(88.71%)	0.000026912	2.310548855 Hartree
103	RY*(9)C3 s(0.36%)p23.72(8.44%)d99.99(91.20%)	0.000007423	1.771617126 Hartree
104	RY*(10)C3 s(29.13%)p0.00(0.02%)d2.43(70.85%)	0.000009270	2.860862741 Hartree
105	RY*(1)C4 s(2.77%)p32.89(90.96%)d2.27(6.27%)	0.004807840	1.313781842 Hartree
106	RY*(2)C4 s(1.11%)p85.91(95.30%)d3.23(3.59%)	0.003991336	1.001514208 Hartree
107	RY*(3)C4 s(0.00%)p1.00(85.93%)d0.16(14.07%)	0.001792036	0.874995491 Hartree
108	RY*(4)C4 s(2.41%)p0.67(1.60%)d39.82(95.99%)	0.000711712	1.896360713 Hartree
109	RY*(5)C4 s(85.19%)p0.05(4.67%)d0.12(10.15%)	0.000546585	1.151324549 Hartree
110	RY*(6)C4 s(8.38%)p0.34(2.84%)d10.59(88.77%)	0.000213244	2.305094597 Hartree
111	RY*(7)C4 s(0.14%)p89.65(12.39%)d99.99(87.48%)	0.000136552	1.810124924 Hartree
112	RY*(8)C4 s(0.08%)p77.70(6.38%)d99.99(93.54%)	0.000057115	2.290699241 Hartree
113	RY*(9)C4 s(68.95%)p0.00(0.01%)d0.45(31.04%)	0.000047565	3.707263069 Hartree
114	RY*(10)C4 s(31.01%)p0.00(0.03%)d2.22(68.96%)	0.000009725	2.886955324 Hartree
115	RY*(1)C5 s(0.16%)p99.99(92.51%)d44.76(7.33%)	0.003959824	1.247197120 Hartree
116	RY*(2)C5 s(0.01%)p1.00(97.44%)d0.03(2.55%)	0.002494907	0.946431937 Hartree
117	RY*(3)C5 s(5.65%)p5.99(33.86%)d10.70(60.49%)	0.000624808	1.483523181 Hartree
118	RY*(4)C5 s(9.90%)p4.89(48.45%)d4.21(41.65%)	0.000552525	1.249915974 Hartree
119	RY*(5)C5 s(80.96%)p0.17(13.59%)d0.07(5.45%)	0.000350716	1.064826245 Hartree
120	RY*(6)C5 s(2.14%)p1.16(2.48%)d44.49(95.38%)	0.000097164	2.379846473 Hartree
121	RY*(7)C5 s(69.98%)p0.00(0.29%)d0.42(29.72%)	0.000041160	3.662110741 Hartree
122	RY*(8)C5 s(1.49%)p3.55(5.28%)d62.66(93.23%)	0.000049411	2.175191263 Hartree
123	RY*(9)C5 s(3.96%)p1.42(5.63%)d22.86(90.41%)	0.000028264	2.039906742 Hartree
124	RY*(10)C5 s(25.77%)p0.02(0.61%)d2.86(73.62%)	0.000009373	2.767380708 Hartree
125	RY*(1)C6 s(2.20%)p42.46(93.22%)d2.09(4.59%)	0.004421130	1.259137865 Hartree
126	RY*(2)C6 s(0.73%)p99.99(94.75%)d6.23(4.53%)	0.003799334	1.028062649 Hartree
127	RY*(3)C6 s(0.01%)p99.99(85.18%)d99.99(14.81%)	0.001729772	0.889133489 Hartree
128	RY*(4)C6 s(0.00%)p1.00(1.56%)d63.08(98.44%)	0.000665870	1.919826037 Hartree
129	RY*(5)C6 s(83.76%)p0.03(2.92%)d0.16(13.32%)	0.000466625	1.226413253 Hartree
130	RY*(6)C6 s(12.66%)p0.20(2.58%)d6.69(84.76%)	0.000202589	2.222110888 Hartree
131	RY*(7)C6 s(0.41%)p32.06(13.09%)d99.99(86.50%)	0.000134300	1.756897470 Hartree
132	RY*(8)C6 s(6.96%)p0.88(6.10%)d12.50(86.94%)	0.000103722	2.434880004 Hartree
133	RY*(9)C6 s(74.38%)p0.01(0.64%)d0.34(24.97%)	0.000045348	3.755045482 Hartree
134	RY*(10)C6 s(18.94%)p0.00(0.07%)d4.28(81.00%)	0.000013082	2.682754436 Hartree
135	RY*(1)C7 s(0.71%)p99.99(94.65%)d6.56(4.64%)	0.005897709	1.013897846 Hartree
136	RY*(2)C7 s(0.16%)p99.99(90.20%)d61.56(9.64%)	0.003818634	1.099416533 Hartree
137	RY*(3)C7 s(0.00%)p1.00(17.98%)d4.56(82.02%)	0.001646947	1.673956289 Hartree
138	RY*(4)C7 s(46.48%)p0.01(0.25%)d1.15(53.26%)	0.000818701	1.895012673 Hartree
139	RY*(5)C7 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000647300	1.924372393 Hartree
140	RY*(6)C7 s(13.39%)p0.82(10.97%)d5.65(75.64%)	0.000247201	2.081875137 Hartree
141	RY*(7)C7 s(41.91%)p0.08(3.16%)d1.31(54.93%)	0.000178582	1.842567514 Hartree
142	RY*(8)C7 s(0.04%)p99.99(81.99%)d99.99(17.97%)	0.000167935	0.906233056 Hartree
143	RY*(9)C7 s(73.80%)p0.01(0.74%)d0.34(25.45%)	0.000055944	3.769525966 Hartree
144	RY*(10)C7 s(23.70%)p0.01(0.14%)d3.21(76.16%)	0.000007864	2.684661698 Hartree
145	RY*(1)O8 s(6.12%)p13.67(83.63%)d1.68(10.25%)	0.000973606	1.311327322 Hartree
146	RY*(2)O8 s(0.00%)p1.00(84.13%)d0.19(15.87%)	0.000766517	1.081005165 Hartree
147	RY*(3)O8 s(89.29%)p0.07(6.10%)d0.05(4.61%)	0.000171144	1.897564088 Hartree
148	RY*(4)O8 s(4.09%)p19.56(80.06%)d3.87(15.85%)	0.000060061	1.470743799 Hartree
149	RY*(5)O8 s(7.33%)p2.17(15.89%)d10.48(76.78%)	0.000036523	2.139275562 Hartree
150	RY*(6)O8 s(90.18%)p0.08(7.25%)d0.03(2.57%)	0.000008685	3.533945217 Hartree
151	RY*(7)O8 s(0.01%)p1.00(12.70%)d6.87(87.29%)	0.000003514	1.842355691 Hartree
152	RY*(8)O8 s(0.02%)p99.99(3.18%)d99.99(96.81%)	0.000006542	1.770416848 Hartree
153	RY*(9)O8 s(2.03%)p2.83(5.74%)d45.44(92.23%)	0.000006857	2.287900696 Hartree
154	RY*(10)O8 s(0.97%)p1.61(1.57%)d99.99(97.46%)	0.000008288	2.134012447 Hartree
155	RY*(1)H9 s(100.00%)	0.000583696	0.690070341 Hartree
156	RY*(1)C10 s(0.00%)p1.00(91.87%)d0.09(8.12%)	0.002176979	0.801618510 Hartree
157	RY*(2)C10 s(0.00%)p1.00(57.87%)d0.73(42.13%)	0.000794876	1.224495174 Hartree
158	RY*(3)C10 s(7.74%)p11.86(91.84%)d0.05(0.42%)	0.000437847	0.608472814 Hartree
159	RY*(4)C10 s(0.06%)p99.99(42.12%)d99.99(57.82%)	0.000114440	1.383653863 Hartree
160	RY*(5)C10 s(72.29%)p0.09(6.53%)d0.29(21.18%)	0.000070093	1.412355194 Hartree
161	RY*(6)C10 s(15.62%)p0.50(7.77%)d4.90(76.61%)	0.000009334	1.859362521 Hartree
162	RY*(7)C10 s(0.06%)p0.96(0.05%)d99.99(99.89%)	0.000007521	1.969023884 Hartree
163	RY*(8)C10 s(99.72%)p0.00(0.12%)d0.00(0.16%)	0.000006411	4.237940310 Hartree
164	RY*(9)C10 s(4.55%)p0.33(1.50%)d20.65(93.96%)	0.000008224	2.153122675 Hartree
165	RY*(10)C10 s(0.00%)p1.00(0.51%)d99.99(99.49%)	0.000005026	2.120750599 Hartree
166	RY*(1)H11 s(100.00%)	0.001531934	0.733744958 Hartree
167	RY*(1)H12 s(100.00%)	0.000852173	0.645992117 Hartree
168	RY*(1)H13 s(100.00%)	0.000848442	0.645884156 Hartree
169	RY*(1)H14 s(100.00%)	0.001285328	0.718953613 Hartree
170	RY*(1)C15 s(0.78%)p99.99(93.21%)d7.69(6.01%)	0.003692448	0.986016970 Hartree
171	RY*(2)C15 s(0.60%)p99.99(89.65%)d16.35(9.75%)	0.002639784	0.822689997 Hartree
172	RY*(3)C15 s(0.51%)p99.99(60.35%)d76.51(39.14%)	0.000595428	1.246034222 Hartree
173	RY*(4)C15 s(3.99%)p1.17(4.68%)d22.88(91.33%)	0.000410371	1.872234028 Hartree
174	RY*(5)C15 s(39.36%)p0.60(23.68%)d0.94(36.96%)	0.000199785	1.516267517 Hartree
175	RY*(6)C15 s(42.90%)p0.29(12.27%)d1.04(44.83%)	0.000090184	1.708887336 Hartree
176	RY*(7)C15 s(99.56%)p0.00(0.27%)d0.00(0.18%)	0.000011997	4.299476050 Hartree
177	RY*(8)C15 s(0.03%)p99.99(6.30%)d99.99(93.67%)	0.000014826	2.004124226 Hartree
178	RY*(9)C15 s(12.31%)p0.78(9.58%)d6.35(78.11%)	0.000010986	1.944895953 Hartree
179	RY*(10)C15 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.000013315	2.131712545 Hartree
180	RY*(1)C16 s(4.06%)p21.10(85.76%)d2.50(10.18%)	0.003709848	1.129717158 Hartree
181	RY*(2)C16 s(9.10%)p9.86(89.74%)d0.13(1.16%)	0.003136955	0.754023732 Hartree
182	RY*(3)C16 s(8.06%)p10.03(80.81%)d1.38(11.13%)	0.002049956	0.830454050 Hartree
183	RY*(4)C16 s(66.70%)p0.21(14.29%)d0.29(19.01%)	0.000416548	1.226273579 Hartree
184	RY*(5)C16 s(10.05%)p0.12(1.23%)d8.83(88.72%)	0.000135882	2.385518500 Hartree
185	RY*(6)C16 s(3.55%)p2.79(9.90%)d24.35(86.54%)	0.000045509	1.901158396 Hartree
186	RY*(7)C16 s(28.42%)p0.13(3.78%)d2.39(67.80%)	0.000033713	2.758528931 Hartree
187	RY*(8)C16 s(39.29%)p0.01(0.32%)d1.54(60.39%)	0.000012970	2.912351614 Hartree
188	RY*(9)C16 s(3.38%)p3.23(10.92%)d25.35(85.70%)	0.000007087	1.978274299 Hartree
189	RY*(10)C16 s(27.42%)p0.12(3.42%)d2.52(69.15%)	0.000001601	2.518980633 Hartree
190	RY*(1)C17 s(0.48%)p99.99(90.86%)d18.13(8.66%)	0.003767179	1.191250163 Hartree
191	RY*(2)C17 s(16.60%)p5.01(83.25%)d0.01(0.15%)	0.001511704	0.661453188 Hartree
192	RY*(3)C17 s(16.22%)p4.49(72.91%)d0.67(10.86%)	0.000388374	0.971256375 Hartree
193	RY*(4)C17 s(51.53%)p0.61(31.44%)d0.33(17.03%)	0.000066001	1.094573266 Hartree
194	RY*(5)C17 s(5.15%)p0.53(2.71%)d17.88(92.14%)	0.000048593	2.043181267 Hartree
195	RY*(6)C17 s(93.12%)p0.04(3.56%)d0.04(3.32%)	0.000002443	3.925874311 Hartree
196	RY*(7)C17 s(8.80%)p0.70(6.15%)d9.67(85.05%)	0.000006430	1.872968781 Hartree
197	RY*(8)C17 s(0.37%)p0.43(0.16%)d99.99(99.47%)	0.000010627	2.259622510 Hartree
198	RY*(9)C17 s(4.94%)p0.54(2.67%)d18.69(92.39%)	0.000005766	1.865311428 Hartree
199	RY*(10)C17 s(2.80%)p2.32(6.50%)d32.42(90.70%)	0.000008846	2.029004241 Hartree
200	RY*(1)H18 s(100.00%)	0.000993678	0.666547975 Hartree
201	RY*(1)H19 s(100.00%)	0.000786309	0.606738773 Hartree
202	RY*(1)H20 s(100.00%)	0.000906714	0.582724664 Hartree
203	RY*(1)H21 s(100.00%)	0.001178543	0.649736485 Hartree
204	RY*(1)H22 s(100.00%)	0.001374313	0.652497953 Hartree
205	RY*(1)H23 s(100.00%)	0.001016257	0.576911930 Hartree
206	RY*(1)H24 s(100.00%)	0.001056642	0.694688120 Hartree
207	RY*(1)H25 s(100.00%)	0.000825944	0.659284504 Hartree
208	RY*(1)H26 s(100.00%)	0.000828243	0.659330386 Hartree

Natural Bond Orbitals

Display Range		- / 208
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	11861, 11862	1.982753687	-0.580708400 Hartree
2	BD(1)C1-H24	11863, 11864	1.991024120	-0.483413348 Hartree
3	BD(1)C1-H25	11865, 11866	1.983096612	-0.487591597 Hartree
4	BD(1)C1-H26	11867, 11868	1.983062995	-0.487572820 Hartree
5	BD(1)C2-C3	11869, 11870	1.971901954	-0.661302847 Hartree
6	BD(2)C2-C3	11871, 11872	1.682666798	-0.227591344 Hartree
7	BD(1)C2-C7	11873, 11874	1.975945739	-0.679678982 Hartree
8	BD(1)C3-C4	11875, 11876	1.976984387	-0.659954536 Hartree
9	BD(1)C3-H23	11877, 11878	1.981857212	-0.510035439 Hartree
10	BD(1)C4-C5	11879, 11880	1.976407291	-0.657255493 Hartree
11	BD(2)C4-C5	11881, 11882	1.670590264	-0.224395868 Hartree
12	BD(1)C4-C15	11883, 11884	1.973165094	-0.586742769 Hartree
13	BD(1)C5-C6	11885, 11886	1.971768483	-0.659656005 Hartree
14	BD(1)C5-H14	11887, 11888	1.978258508	-0.504067605 Hartree
15	BD(1)C6-C7	11889, 11890	1.979271317	-0.676828107 Hartree
16	BD(2)C6-C7	11891, 11892	1.656081831	-0.233716363 Hartree
17	BD(1)C6-C10	11893, 11894	1.983707738	-0.590607081 Hartree
18	BD(1)C7-O8	11895, 11896	1.993548926	-0.756661056 Hartree
19	BD(1)O8-H9	11897, 11898	1.986783925	-0.671639036 Hartree
20	BD(1)C10-H11	11899, 11900	1.985675567	-0.513404280 Hartree
21	BD(1)C10-H12	11901, 11902	1.983409317	-0.502137786 Hartree
22	BD(1)C10-H13	11903, 11904	1.983414929	-0.502380663 Hartree
23	BD(1)C15-C16	11905, 11906	1.981052760	-0.584917492 Hartree
24	BD(1)C15-H21	11907, 11908	1.978433871	-0.493792810 Hartree
25	BD(1)C15-H22	11909, 11910	1.971930935	-0.494188839 Hartree
26	BD(1)C16-C17	11911, 11912	1.989864913	-0.748292269 Hartree
27	BD(2)C16-C17	11913, 11914	1.977265537	-0.265524868 Hartree
28	BD(1)C16-H20	11915, 11916	1.981788932	-0.512942983 Hartree
29	BD(1)C17-H18	11917, 11918	1.983589150	-0.512690941 Hartree
30	BD(1)C17-H19	11919, 11920	1.984331186	-0.512371012 Hartree
31	CR(1)C1	11921	1.999405849	-10.040145761 Hartree
32	CR(1)C2	11922	1.998967999	-10.054098186 Hartree
33	CR(1)C3	11923	1.998990370	-10.037566551 Hartree
34	CR(1)C4	11924	1.999068056	-10.047626842 Hartree
35	CR(1)C5	11925	1.999013907	-10.027195594 Hartree
36	CR(1)C6	11926	1.998962857	-10.051226672 Hartree
37	CR(1)C7	11927	1.998397430	-10.115978170 Hartree
38	CR(1)O8	11928	1.999831839	-18.996059453 Hartree
39	CR(1)C10	11929	1.999389581	-10.057016336 Hartree
40	CR(1)C15	11930	1.999255260	-10.053543664 Hartree
41	CR(1)C16	11931	1.999016032	-10.038883533 Hartree
42	CR(1)C17	11932	1.998994699	-10.027038494 Hartree
43	LP(1)O8	11933	1.979162741	-0.583270407 Hartree
44	LP(2)O8	11934	1.914582345	-0.285259654 Hartree
45	RY*(1)C1	11935	0.002332135	0.794431597 Hartree
46	RY*(2)C1	11936	0.000745677	1.261145178 Hartree
47	RY*(3)C1	11937	0.000541962	0.684422531 Hartree
48	RY*(4)C1	11938	0.000062427	1.381475923 Hartree
49	RY*(5)C1	11939	0.000028563	1.970809175 Hartree
50	RY*(6)C1	11940	0.000013137	2.218001032 Hartree
51	RY*(7)C1	11941	0.000006492	4.241650532 Hartree
52	RY*(8)C1	11942	0.000007172	1.983765706 Hartree
53	RY*(9)C1	11943	0.000016457	1.215549882 Hartree
54	RY*(10)C1	11944	0.000004308	2.144959420 Hartree
55	RY*(1)C2	11945	0.004486818	1.295770656 Hartree
56	RY*(2)C2	11946	0.003747544	1.004373747 Hartree
57	RY*(3)C2	11947	0.001633662	0.905228987 Hartree
58	RY*(4)C2	11948	0.000682582	1.935815250 Hartree
59	RY*(5)C2	11949	0.000370769	1.111275456 Hartree
60	RY*(6)C2	11950	0.000235662	2.318051901 Hartree
61	RY*(7)C2	11951	0.000137975	1.700726409 Hartree
62	RY*(8)C2	11952	0.000069143	2.651218570 Hartree
63	RY*(9)C2	11953	0.000041322	3.420817858 Hartree
64	RY*(10)C2	11954	0.000013062	2.810837327 Hartree
65	RY*(1)C3	11955	0.004359503	1.281223959 Hartree
66	RY*(2)C3	11956	0.002367037	0.821372363 Hartree
67	RY*(3)C3	11957	0.000597266	1.914607606 Hartree
68	RY*(4)C3	11958	0.000437002	0.756606499 Hartree
69	RY*(5)C3	11959	0.000278471	1.125106842 Hartree
70	RY*(6)C3	11960	0.000066991	2.386607599 Hartree
71	RY*(7)C3	11961	0.000039533	3.535377666 Hartree
72	RY*(8)C3	11962	0.000026912	2.310548855 Hartree
73	RY*(9)C3	11963	0.000007423	1.771617126 Hartree
74	RY*(10)C3	11964	0.000009270	2.860862741 Hartree
75	RY*(1)C4	11965	0.004807840	1.313781842 Hartree
76	RY*(2)C4	11966	0.003991336	1.001514208 Hartree
77	RY*(3)C4	11967	0.001792036	0.874995491 Hartree
78	RY*(4)C4	11968	0.000711712	1.896360713 Hartree
79	RY*(5)C4	11969	0.000546585	1.151324549 Hartree
80	RY*(6)C4	11970	0.000213244	2.305094597 Hartree
81	RY*(7)C4	11971	0.000136552	1.810124924 Hartree
82	RY*(8)C4	11972	0.000057115	2.290699241 Hartree
83	RY*(9)C4	11973	0.000047565	3.707263069 Hartree
84	RY*(10)C4	11974	0.000009725	2.886955324 Hartree
85	RY*(1)C5	11975	0.003959824	1.247197120 Hartree
86	RY*(2)C5	11976	0.002494907	0.946431937 Hartree
87	RY*(3)C5	11977	0.000624808	1.483523181 Hartree
88	RY*(4)C5	11978	0.000552525	1.249915974 Hartree
89	RY*(5)C5	11979	0.000350716	1.064826245 Hartree
90	RY*(6)C5	11980	0.000097164	2.379846473 Hartree
91	RY*(7)C5	11981	0.000041160	3.662110741 Hartree
92	RY*(8)C5	11982	0.000049411	2.175191263 Hartree
93	RY*(9)C5	11983	0.000028264	2.039906742 Hartree
94	RY*(10)C5	11984	0.000009373	2.767380708 Hartree
95	RY*(1)C6	11985	0.004421130	1.259137865 Hartree
96	RY*(2)C6	11986	0.003799334	1.028062649 Hartree
97	RY*(3)C6	11987	0.001729772	0.889133489 Hartree
98	RY*(4)C6	11988	0.000665870	1.919826037 Hartree
99	RY*(5)C6	11989	0.000466625	1.226413253 Hartree
100	RY*(6)C6	11990	0.000202589	2.222110888 Hartree
101	RY*(7)C6	11991	0.000134300	1.756897470 Hartree
102	RY*(8)C6	11992	0.000103722	2.434880004 Hartree
103	RY*(9)C6	11993	0.000045348	3.755045482 Hartree
104	RY*(10)C6	11994	0.000013082	2.682754436 Hartree
105	RY*(1)C7	11995	0.005897709	1.013897846 Hartree
106	RY*(2)C7	11996	0.003818634	1.099416533 Hartree
107	RY*(3)C7	11997	0.001646947	1.673956289 Hartree
108	RY*(4)C7	11998	0.000818701	1.895012673 Hartree
109	RY*(5)C7	11999	0.000647300	1.924372393 Hartree
110	RY*(6)C7	12000	0.000247201	2.081875137 Hartree
111	RY*(7)C7	12001	0.000178582	1.842567514 Hartree
112	RY*(8)C7	12002	0.000167935	0.906233056 Hartree
113	RY*(9)C7	12003	0.000055944	3.769525966 Hartree
114	RY*(10)C7	12004	0.000007864	2.684661698 Hartree
115	RY*(1)O8	12005	0.000973606	1.311327322 Hartree
116	RY*(2)O8	12006	0.000766517	1.081005165 Hartree
117	RY*(3)O8	12007	0.000171144	1.897564088 Hartree
118	RY*(4)O8	12008	0.000060061	1.470743799 Hartree
119	RY*(5)O8	12009	0.000036523	2.139275562 Hartree
120	RY*(6)O8	12010	0.000008685	3.533945217 Hartree
121	RY*(7)O8	12011	0.000003514	1.842355691 Hartree
122	RY*(8)O8	12012	0.000006542	1.770416848 Hartree
123	RY*(9)O8	12013	0.000006857	2.287900696 Hartree
124	RY*(10)O8	12014	0.000008288	2.134012447 Hartree
125	RY*(1)H9	12015	0.000583696	0.690070341 Hartree
126	RY*(1)C10	12016	0.002176979	0.801618510 Hartree
127	RY*(2)C10	12017	0.000794876	1.224495174 Hartree
128	RY*(3)C10	12018	0.000437847	0.608472814 Hartree
129	RY*(4)C10	12019	0.000114440	1.383653863 Hartree
130	RY*(5)C10	12020	0.000070093	1.412355194 Hartree
131	RY*(6)C10	12021	0.000009334	1.859362521 Hartree
132	RY*(7)C10	12022	0.000007521	1.969023884 Hartree
133	RY*(8)C10	12023	0.000006411	4.237940310 Hartree
134	RY*(9)C10	12024	0.000008224	2.153122675 Hartree
135	RY*(10)C10	12025	0.000005026	2.120750599 Hartree
136	RY*(1)H11	12026	0.001531934	0.733744958 Hartree
137	RY*(1)H12	12027	0.000852173	0.645992117 Hartree
138	RY*(1)H13	12028	0.000848442	0.645884156 Hartree
139	RY*(1)H14	12029	0.001285328	0.718953613 Hartree
140	RY*(1)C15	12030	0.003692448	0.986016970 Hartree
141	RY*(2)C15	12031	0.002639784	0.822689997 Hartree
142	RY*(3)C15	12032	0.000595428	1.246034222 Hartree
143	RY*(4)C15	12033	0.000410371	1.872234028 Hartree
144	RY*(5)C15	12034	0.000199785	1.516267517 Hartree
145	RY*(6)C15	12035	0.000090184	1.708887336 Hartree
146	RY*(7)C15	12036	0.000011997	4.299476050 Hartree
147	RY*(8)C15	12037	0.000014826	2.004124226 Hartree
148	RY*(9)C15	12038	0.000010986	1.944895953 Hartree
149	RY*(10)C15	12039	0.000013315	2.131712545 Hartree
150	RY*(1)C16	12040	0.003709848	1.129717158 Hartree
151	RY*(2)C16	12041	0.003136955	0.754023732 Hartree
152	RY*(3)C16	12042	0.002049956	0.830454050 Hartree
153	RY*(4)C16	12043	0.000416548	1.226273579 Hartree
154	RY*(5)C16	12044	0.000135882	2.385518500 Hartree
155	RY*(6)C16	12045	0.000045509	1.901158396 Hartree
156	RY*(7)C16	12046	0.000033713	2.758528931 Hartree
157	RY*(8)C16	12047	0.000012970	2.912351614 Hartree
158	RY*(9)C16	12048	0.000007087	1.978274299 Hartree
159	RY*(10)C16	12049	0.000001601	2.518980633 Hartree
160	RY*(1)C17	12050	0.003767179	1.191250163 Hartree
161	RY*(2)C17	12051	0.001511704	0.661453188 Hartree
162	RY*(3)C17	12052	0.000388374	0.971256375 Hartree
163	RY*(4)C17	12053	0.000066001	1.094573266 Hartree
164	RY*(5)C17	12054	0.000048593	2.043181267 Hartree
165	RY*(6)C17	12055	0.000002443	3.925874311 Hartree
166	RY*(7)C17	12056	0.000006430	1.872968781 Hartree
167	RY*(8)C17	12057	0.000010627	2.259622510 Hartree
168	RY*(9)C17	12058	0.000005766	1.865311428 Hartree
169	RY*(10)C17	12059	0.000008846	2.029004241 Hartree
170	RY*(1)H18	12060	0.000993678	0.666547975 Hartree
171	RY*(1)H19	12061	0.000786309	0.606738773 Hartree
172	RY*(1)H20	12062	0.000906714	0.582724664 Hartree
173	RY*(1)H21	12063	0.001178543	0.649736485 Hartree
174	RY*(1)H22	12064	0.001374313	0.652497953 Hartree
175	RY*(1)H23	12065	0.001016257	0.576911930 Hartree
176	RY*(1)H24	12066	0.001056642	0.694688120 Hartree
177	RY*(1)H25	12067	0.000825944	0.659284504 Hartree
178	RY*(1)H26	12068	0.000828243	0.659330386 Hartree
179	BD*(1)C1-C2		0.013835378	0.401223893 Hartree
180	BD*(1)C1-H24		0.005704604	0.486551395 Hartree
181	BD*(1)C1-H25		0.006474092	0.468338196 Hartree
182	BD*(1)C1-H26		0.006479404	0.468413904 Hartree
183	BD*(1)C2-C3		0.017129025	0.560436171 Hartree
184	BD*(2)C2-C3		0.355556921	0.044435078 Hartree
185	BD*(1)C2-C7		0.024163623	0.554101968 Hartree
186	BD*(1)C3-C4		0.018597465	0.563312176 Hartree
187	BD*(1)C3-H23		0.011355244	0.471389798 Hartree
188	BD*(1)C4-C5		0.019676276	0.563830502 Hartree
189	BD*(2)C4-C5		0.355627298	0.046397235 Hartree
190	BD*(1)C4-C15		0.023093799	0.405670223 Hartree
191	BD*(1)C5-C6		0.020085040	0.567939218 Hartree
192	BD*(1)C5-H14		0.020379958	0.483196554 Hartree
193	BD*(1)C6-C7		0.028734091	0.556860721 Hartree
194	BD*(2)C6-C7		0.386601323	0.041619489 Hartree
195	BD*(1)C6-C10		0.014436067	0.391554926 Hartree
196	BD*(1)C7-O8		0.028090833	0.230192310 Hartree
197	BD*(1)O8-H9		0.012627145	0.308326017 Hartree
198	BD*(1)C10-H11		0.011010951	0.454961546 Hartree
199	BD*(1)C10-H12		0.007080563	0.457386665 Hartree
200	BD*(1)C10-H13		0.007053951	0.456922497 Hartree
201	BD*(1)C15-C16		0.015964235	0.399606808 Hartree
202	BD*(1)C15-H21		0.010196517	0.466203546 Hartree
203	BD*(1)C15-H22		0.013709894	0.464709993 Hartree
204	BD*(1)C16-C17		0.009437144	0.710063044 Hartree
205	BD*(2)C16-C17		0.025183296	0.061182827 Hartree
206	BD*(1)C16-H20		0.016125136	0.482739091 Hartree
207	BD*(1)C17-H18		0.011781447	0.472507509 Hartree
208	BD*(1)C17-H19		0.009393737	0.475436110 Hartree

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MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP.

WebMO Job Summary

610705: C11H14O, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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