WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₁H₁₄O₂
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-578.009928956 Hartree
Dipole Moment	0.1881 Debye
Server	default (2750770)
CPU time	157.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.9835715	0.06616482327
b	0.4821694	0.01608343996
c	0.4254360	0.01419101744

Molecular Orbitals

Display Range		- / 223
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.18713 Hartree
2	-	2	-19.18703 Hartree
3	-	2	-10.30676 Hartree
4	-	2	-10.22857 Hartree
5	-	2	-10.22748 Hartree
6	-	2	-10.20217 Hartree
7	-	2	-10.17824 Hartree
8	-	2	-10.17770 Hartree
9	-	2	-10.17679 Hartree
10	-	2	-10.17613 Hartree
11	-	2	-10.17612 Hartree
12	-	2	-10.17500 Hartree
13	-	2	-10.17076 Hartree
14	-	2	-1.12925 Hartree
15	-	2	-1.03396 Hartree
16	-	2	-0.88240 Hartree
17	-	2	-0.81568 Hartree
18	-	2	-0.75979 Hartree
19	-	2	-0.74961 Hartree
20	-	2	-0.68317 Hartree
21	-	2	-0.67603 Hartree
22	-	2	-0.67178 Hartree
23	-	2	-0.62545 Hartree
24	-	2	-0.61974 Hartree
25	-	2	-0.55576 Hartree
26	-	2	-0.51875 Hartree
27	-	2	-0.51473 Hartree
28	-	2	-0.51221 Hartree
29	-	2	-0.48750 Hartree
30	-	2	-0.45067 Hartree
31	-	2	-0.43612 Hartree
32	-	2	-0.43446 Hartree
33	-	2	-0.42762 Hartree
34	-	2	-0.41128 Hartree
35	-	2	-0.40338 Hartree
36	-	2	-0.39296 Hartree
37	-	2	-0.38175 Hartree
38	-	2	-0.37122 Hartree
39	-	2	-0.36966 Hartree
40	-	2	-0.36882 Hartree
41	-	2	-0.35862 Hartree
42	-	2	-0.34940 Hartree
43	-	2	-0.33190 Hartree
44	-	2	-0.32227 Hartree
45	-	2	-0.31583 Hartree
46	-	2	-0.30612 Hartree
47	-	2	-0.24484 Hartree
48	-	2	-0.20157 Hartree
49	-	0	0.01969 Hartree
50	-	0	0.02825 Hartree
51	-	0	0.07846 Hartree
52	-	0	0.10513 Hartree
53	-	0	0.10875 Hartree
54	-	0	0.11281 Hartree
55	-	0	0.12718 Hartree
56	-	0	0.13728 Hartree
57	-	0	0.14887 Hartree
58	-	0	0.14995 Hartree
59	-	0	0.15472 Hartree
60	-	0	0.15955 Hartree
61	-	0	0.15956 Hartree
62	-	0	0.17210 Hartree
63	-	0	0.18475 Hartree
64	-	0	0.18904 Hartree
65	-	0	0.20570 Hartree
66	-	0	0.20772 Hartree
67	-	0	0.22099 Hartree
68	-	0	0.22161 Hartree
69	-	0	0.24120 Hartree
70	-	0	0.25130 Hartree
71	-	0	0.27438 Hartree
72	-	0	0.27687 Hartree
73	-	0	0.31705 Hartree
74	-	0	0.33902 Hartree
75	-	0	0.37994 Hartree
76	-	0	0.39098 Hartree
77	-	0	0.41175 Hartree
78	-	0	0.49050 Hartree
79	-	0	0.49415 Hartree
80	-	0	0.50441 Hartree
81	-	0	0.50763 Hartree
82	-	0	0.50865 Hartree
83	-	0	0.52103 Hartree
84	-	0	0.52348 Hartree
85	-	0	0.53913 Hartree
86	-	0	0.54743 Hartree
87	-	0	0.56226 Hartree
88	-	0	0.58998 Hartree
89	-	0	0.59040 Hartree
90	-	0	0.60978 Hartree
91	-	0	0.62012 Hartree
92	-	0	0.62469 Hartree
93	-	0	0.64393 Hartree
94	-	0	0.66013 Hartree
95	-	0	0.67157 Hartree
96	-	0	0.68274 Hartree
97	-	0	0.70614 Hartree
98	-	0	0.70821 Hartree
99	-	0	0.72994 Hartree
100	-	0	0.74820 Hartree
101	-	0	0.77461 Hartree
102	-	0	0.78550 Hartree
103	-	0	0.79307 Hartree
104	-	0	0.79708 Hartree
105	-	0	0.80323 Hartree
106	-	0	0.82643 Hartree
107	-	0	0.83256 Hartree
108	-	0	0.84674 Hartree
109	-	0	0.84887 Hartree
110	-	0	0.85409 Hartree
111	-	0	0.87884 Hartree
112	-	0	0.88200 Hartree
113	-	0	0.89076 Hartree
114	-	0	0.89745 Hartree
115	-	0	0.91140 Hartree
116	-	0	0.92151 Hartree
117	-	0	0.92599 Hartree
118	-	0	0.92731 Hartree
119	-	0	0.93662 Hartree
120	-	0	0.95377 Hartree
121	-	0	0.96635 Hartree
122	-	0	0.97724 Hartree
123	-	0	0.98949 Hartree
124	-	0	1.00049 Hartree
125	-	0	1.00231 Hartree
126	-	0	1.05294 Hartree
127	-	0	1.07282 Hartree
128	-	0	1.07766 Hartree
129	-	0	1.10054 Hartree
130	-	0	1.13217 Hartree
131	-	0	1.15727 Hartree
132	-	0	1.18684 Hartree
133	-	0	1.22082 Hartree
134	-	0	1.23261 Hartree
135	-	0	1.24814 Hartree
136	-	0	1.27379 Hartree
137	-	0	1.33649 Hartree
138	-	0	1.36447 Hartree
139	-	0	1.37344 Hartree
140	-	0	1.38549 Hartree
141	-	0	1.42741 Hartree
142	-	0	1.46074 Hartree
143	-	0	1.47943 Hartree
144	-	0	1.49428 Hartree
145	-	0	1.50642 Hartree
146	-	0	1.52149 Hartree
147	-	0	1.53813 Hartree
148	-	0	1.57163 Hartree
149	-	0	1.61136 Hartree
150	-	0	1.65479 Hartree
151	-	0	1.65928 Hartree
152	-	0	1.73018 Hartree
153	-	0	1.74494 Hartree
154	-	0	1.77886 Hartree
155	-	0	1.81107 Hartree
156	-	0	1.83240 Hartree
157	-	0	1.86525 Hartree
158	-	0	1.86729 Hartree
159	-	0	1.87864 Hartree
160	-	0	1.90433 Hartree
161	-	0	1.90659 Hartree
162	-	0	1.92049 Hartree
163	-	0	1.93386 Hartree
164	-	0	1.95915 Hartree
165	-	0	1.96741 Hartree
166	-	0	1.98549 Hartree
167	-	0	1.98678 Hartree
168	-	0	2.02501 Hartree
169	-	0	2.04687 Hartree
170	-	0	2.06191 Hartree
171	-	0	2.08454 Hartree
172	-	0	2.09564 Hartree
173	-	0	2.09937 Hartree
174	-	0	2.14109 Hartree
175	-	0	2.17167 Hartree
176	-	0	2.18726 Hartree
177	-	0	2.19296 Hartree
178	-	0	2.22295 Hartree
179	-	0	2.23008 Hartree
180	-	0	2.24637 Hartree
181	-	0	2.24954 Hartree
182	-	0	2.27840 Hartree
183	-	0	2.27989 Hartree
184	-	0	2.30509 Hartree
185	-	0	2.30594 Hartree
186	-	0	2.32976 Hartree
187	-	0	2.35304 Hartree
188	-	0	2.42169 Hartree
189	-	0	2.43813 Hartree
190	-	0	2.47931 Hartree
191	-	0	2.48643 Hartree
192	-	0	2.51860 Hartree
193	-	0	2.55250 Hartree
194	-	0	2.57674 Hartree
195	-	0	2.65392 Hartree
196	-	0	2.66145 Hartree
197	-	0	2.67315 Hartree
198	-	0	2.71320 Hartree
199	-	0	2.71637 Hartree
200	-	0	2.75140 Hartree
201	-	0	2.79791 Hartree
202	-	0	2.79999 Hartree
203	-	0	2.86269 Hartree
204	-	0	2.91931 Hartree
205	-	0	2.94296 Hartree
206	-	0	3.04709 Hartree
207	-	0	3.07698 Hartree
208	-	0	3.12368 Hartree
209	-	0	3.29992 Hartree
210	-	0	3.61832 Hartree
211	-	0	3.96686 Hartree
212	-	0	4.13447 Hartree
213	-	0	4.17229 Hartree
214	-	0	4.21084 Hartree
215	-	0	4.28279 Hartree
216	-	0	4.30110 Hartree
217	-	0	4.31593 Hartree
218	-	0	4.32926 Hartree
219	-	0	4.37226 Hartree
220	-	0	4.53349 Hartree
221	-	0	4.56430 Hartree
222	-	0	4.72190 Hartree
223	-	0	5.01450 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.21544
2	O	-0.53042
3	C	0.26472
4	C	0.25253
5	C	-0.26865
6	C	-0.23319
7	C	-0.04221
8	C	-0.27111
9	H	0.24347
10	C	-0.06489
11	C	-0.68145
12	H	0.23439
13	H	0.23439
14	H	0.23854
15	C	-0.66863
16	H	0.23585
17	H	0.23107
18	H	0.23081
19	C	-0.66863
20	H	0.23107
21	H	0.23585
22	H	0.23081
23	H	0.23156
24	H	0.24442
25	O	-0.52973
26	H	0.20200
27	H	0.20200

Natural Atomic Orbitals

Display Range		- / 223
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999457252	-10.208947095 Hartree
2	C1 Val(2S)	1.033497681	-0.291585186 Hartree
3	C1 Ryd(3S)	0.002008399	1.141321302 Hartree
4	C1 Ryd(4S)	0.000066280	4.162817689 Hartree
5	C1 Val(2p)	0.608794637	-0.071887216 Hartree
6	C1 Ryd(3p)	0.008523456	0.526273183 Hartree
7	C1 Val(2p)	0.894430405	-0.100008128 Hartree
8	C1 Ryd(3p)	0.002009063	0.556652387 Hartree
9	C1 Val(2p)	1.224351940	-0.121407881 Hartree
10	C1 Ryd(3p)	0.001090108	0.700492424 Hartree
11	C1 Ryd(3d)	0.002695732	2.228844023 Hartree
12	C1 Ryd(3d)	0.001622653	1.850595154 Hartree
13	C1 Ryd(3d)	0.002571493	2.114094687 Hartree
14	C1 Ryd(3d)	0.001933800	2.156163596 Hartree
15	C1 Ryd(3d)	0.001504623	2.127786767 Hartree
16	O2 Cor(1S)	1.999763662	-18.973625201 Hartree
17	O2 Val(2S)	1.609865312	-0.880636370 Hartree
18	O2 Ryd(3S)	0.000358842	2.063835527 Hartree
19	O2 Ryd(4S)	0.000088918	3.823467972 Hartree
20	O2 Val(2p)	1.693438256	-0.336742033 Hartree
21	O2 Ryd(3p)	0.001658131	1.183951339 Hartree
22	O2 Val(2p)	1.357644331	-0.296778417 Hartree
23	O2 Ryd(3p)	0.001048748	1.370003114 Hartree
24	O2 Val(2p)	1.857747951	-0.313740382 Hartree
25	O2 Ryd(3p)	0.002412056	1.047238676 Hartree
26	O2 Ryd(3d)	0.001337821	2.719153803 Hartree
27	O2 Ryd(3d)	0.002207409	1.931768122 Hartree
28	O2 Ryd(3d)	0.000413210	1.989930565 Hartree
29	O2 Ryd(3d)	0.001567447	2.314437565 Hartree
30	O2 Ryd(3d)	0.000863452	2.342364953 Hartree
31	C3 Cor(1S)	1.998492496	-10.074324283 Hartree
32	C3 Val(2S)	0.806514800	-0.088953023 Hartree
33	C3 Ryd(3S)	0.001940935	1.255940632 Hartree
34	C3 Ryd(4S)	0.000196578	3.800984885 Hartree
35	C3 Val(2p)	0.980034382	-0.037306502 Hartree
36	C3 Ryd(3p)	0.008729233	0.972462182 Hartree
37	C3 Val(2p)	0.898511542	-0.017523870 Hartree
38	C3 Ryd(3p)	0.003787057	1.081477678 Hartree
39	C3 Val(2p)	1.029541721	-0.106676949 Hartree
40	C3 Ryd(3p)	0.000785554	0.664936034 Hartree
41	C3 Ryd(3d)	0.001560963	2.522482897 Hartree
42	C3 Ryd(3d)	0.001080115	1.965078194 Hartree
43	C3 Ryd(3d)	0.002153431	1.994804527 Hartree
44	C3 Ryd(3d)	0.001425295	2.616748826 Hartree
45	C3 Ryd(3d)	0.000530735	2.452665448 Hartree
46	C4 Cor(1S)	1.998476045	-10.073717683 Hartree
47	C4 Val(2S)	0.809778137	-0.090459263 Hartree
48	C4 Ryd(3S)	0.001859153	1.236000129 Hartree
49	C4 Ryd(4S)	0.000186836	3.779784971 Hartree
50	C4 Val(2p)	1.073910987	-0.041815492 Hartree
51	C4 Ryd(3p)	0.007158716	0.991019446 Hartree
52	C4 Val(2p)	0.809995659	-0.017279698 Hartree
53	C4 Ryd(3p)	0.004774116	1.026213544 Hartree
54	C4 Val(2p)	1.033702025	-0.106977457 Hartree
55	C4 Ryd(3p)	0.000848974	0.663700311 Hartree
56	C4 Ryd(3d)	0.001395136	2.544078455 Hartree
57	C4 Ryd(3d)	0.000729628	1.971762299 Hartree
58	C4 Ryd(3d)	0.002514313	1.989685835 Hartree
59	C4 Ryd(3d)	0.001605881	2.591610935 Hartree
60	C4 Ryd(3d)	0.000533236	2.450704612 Hartree
61	C5 Cor(1S)	1.998860327	-10.016064287 Hartree
62	C5 Val(2S)	0.926591495	-0.123051530 Hartree
63	C5 Ryd(3S)	0.001357307	1.364093070 Hartree
64	C5 Ryd(4S)	0.000083926	3.850059381 Hartree
65	C5 Val(2p)	1.204147226	-0.054004349 Hartree
66	C5 Ryd(3p)	0.004954907	1.184671617 Hartree
67	C5 Val(2p)	1.079185965	-0.022271613 Hartree
68	C5 Ryd(3p)	0.005459150	0.762298057 Hartree
69	C5 Val(2p)	1.043921179	-0.094209939 Hartree
70	C5 Ryd(3p)	0.001078607	0.630840127 Hartree
71	C5 Ryd(3d)	0.000767122	2.478663978 Hartree
72	C5 Ryd(3d)	0.000570005	1.846959673 Hartree
73	C5 Ryd(3d)	0.000620015	1.998306012 Hartree
74	C5 Ryd(3d)	0.000626713	2.468323863 Hartree
75	C5 Ryd(3d)	0.000429617	2.394474646 Hartree
76	C6 Cor(1S)	1.998908698	-10.007270737 Hartree
77	C6 Val(2S)	0.911249349	-0.109646158 Hartree
78	C6 Ryd(3S)	0.000888845	1.327159900 Hartree
79	C6 Ryd(4S)	0.000081969	3.955588109 Hartree
80	C6 Val(2p)	1.134409688	-0.025086252 Hartree
81	C6 Ryd(3p)	0.004901302	0.949205087 Hartree
82	C6 Val(2p)	1.144060683	-0.036970758 Hartree
83	C6 Ryd(3p)	0.004165355	1.055345970 Hartree
84	C6 Val(2p)	1.030804586	-0.090010151 Hartree
85	C6 Ryd(3p)	0.000777502	0.663760069 Hartree
86	C6 Ryd(3d)	0.000812425	2.505267481 Hartree
87	C6 Ryd(3d)	0.000531556	1.955187893 Hartree
88	C6 Ryd(3d)	0.000541547	1.899113019 Hartree
89	C6 Ryd(3d)	0.000632778	2.493093820 Hartree
90	C6 Ryd(3d)	0.000427209	2.363976952 Hartree
91	C7 Cor(1S)	1.998899132	-10.010137570 Hartree
92	C7 Val(2S)	0.839420287	-0.078359429 Hartree
93	C7 Ryd(3S)	0.001807023	1.120373006 Hartree
94	C7 Ryd(4S)	0.000076253	4.290157856 Hartree
95	C7 Val(2p)	1.099925509	-0.027939084 Hartree
96	C7 Ryd(3p)	0.005625678	1.084503671 Hartree
97	C7 Val(2p)	1.072153376	-0.027491562 Hartree
98	C7 Ryd(3p)	0.005843344	1.247741551 Hartree
99	C7 Val(2p)	1.012059840	-0.081081647 Hartree
100	C7 Ryd(3p)	0.003240705	0.758304997 Hartree
101	C7 Ryd(3d)	0.000725512	2.547174898 Hartree
102	C7 Ryd(3d)	0.000596166	1.995871407 Hartree
103	C7 Ryd(3d)	0.000793897	1.985221479 Hartree
104	C7 Ryd(3d)	0.000692183	2.537685014 Hartree
105	C7 Ryd(3d)	0.000355149	2.399604099 Hartree
106	C8 Cor(1S)	1.998821047	-10.009921428 Hartree
107	C8 Val(2S)	0.913660236	-0.110297219 Hartree
108	C8 Ryd(3S)	0.001276589	1.370895128 Hartree
109	C8 Ryd(4S)	0.000099519	3.889322661 Hartree
110	C8 Val(2p)	1.215272557	-0.053952254 Hartree
111	C8 Ryd(3p)	0.004699074	1.217719603 Hartree
112	C8 Val(2p)	1.076534812	-0.021072204 Hartree
113	C8 Ryd(3p)	0.004099739	0.945677926 Hartree
114	C8 Val(2p)	1.052574296	-0.094540174 Hartree
115	C8 Ryd(3p)	0.001089221	0.647470661 Hartree
116	C8 Ryd(3d)	0.000546709	2.520015094 Hartree
117	C8 Ryd(3d)	0.000508283	1.856043153 Hartree
118	C8 Ryd(3d)	0.000636940	2.010824060 Hartree
119	C8 Ryd(3d)	0.000858263	2.516295089 Hartree
120	C8 Ryd(3d)	0.000432149	2.419206895 Hartree
121	H9 Val(1S)	0.755040043	0.085667729 Hartree
122	H9 Ryd(2S)	0.001487891	0.667288430 Hartree
123	C10 Cor(1S)	1.999088874	-10.057413613 Hartree
124	C10 Val(2S)	0.906960235	-0.189888668 Hartree
125	C10 Ryd(3S)	0.000319772	1.753892302 Hartree
126	C10 Ryd(4S)	0.000019651	4.366985035 Hartree
127	C10 Val(2p)	1.053157861	-0.078514348 Hartree
128	C10 Ryd(3p)	0.004488752	0.936645482 Hartree
129	C10 Val(2p)	1.040653022	-0.066577333 Hartree
130	C10 Ryd(3p)	0.002144838	0.796739330 Hartree
131	C10 Val(2p)	1.052076078	-0.079883130 Hartree
132	C10 Ryd(3p)	0.002171297	0.819264623 Hartree
133	C10 Ryd(3d)	0.000597186	2.169004700 Hartree
134	C10 Ryd(3d)	0.000647594	2.069556699 Hartree
135	C10 Ryd(3d)	0.000830572	2.190360452 Hartree
136	C10 Ryd(3d)	0.000901203	2.340245727 Hartree
137	C10 Ryd(3d)	0.000829422	2.249095460 Hartree
138	C11 Cor(1S)	1.999402072	-10.044048492 Hartree
139	C11 Val(2S)	1.096542188	-0.255328717 Hartree
140	C11 Ryd(3S)	0.000616114	1.403575140 Hartree
141	C11 Ryd(4S)	0.000014496	4.198227685 Hartree
142	C11 Val(2p)	1.081442228	-0.067894756 Hartree
143	C11 Ryd(3p)	0.001592920	0.580734771 Hartree
144	C11 Val(2p)	1.248395300	-0.087181980 Hartree
145	C11 Ryd(3p)	0.002261962	0.818400335 Hartree
146	C11 Val(2p)	1.245481962	-0.082697989 Hartree
147	C11 Ryd(3p)	0.002289724	0.749229908 Hartree
148	C11 Ryd(3d)	0.000567999	1.988700822 Hartree
149	C11 Ryd(3d)	0.000831894	2.033070057 Hartree
150	C11 Ryd(3d)	0.000569244	2.016863422 Hartree
151	C11 Ryd(3d)	0.000744992	2.238643786 Hartree
152	C11 Ryd(3d)	0.000699430	2.118963786 Hartree
153	H12 Val(1S)	0.764651255	0.083220829 Hartree
154	H12 Ryd(2S)	0.000958330	0.696372062 Hartree
155	H13 Val(1S)	0.764651255	0.083220829 Hartree
156	H13 Ryd(2S)	0.000958330	0.696372062 Hartree
157	H14 Val(1S)	0.760599453	0.079730654 Hartree
158	H14 Ryd(2S)	0.000861468	0.680305738 Hartree
159	C15 Cor(1S)	1.999380305	-10.044073189 Hartree
160	C15 Val(2S)	1.101062527	-0.255332795 Hartree
161	C15 Ryd(3S)	0.000646461	1.349281046 Hartree
162	C15 Ryd(4S)	0.000015772	4.198109453 Hartree
163	C15 Val(2p)	1.223995271	-0.079437549 Hartree
164	C15 Ryd(3p)	0.002135306	0.730568080 Hartree
165	C15 Val(2p)	1.202486084	-0.078487860 Hartree
166	C15 Ryd(3p)	0.001781244	0.715443436 Hartree
167	C15 Val(2p)	1.131921101	-0.073004434 Hartree
168	C15 Ryd(3p)	0.001751026	0.631534071 Hartree
169	C15 Ryd(3d)	0.000372928	1.991256933 Hartree
170	C15 Ryd(3d)	0.000353867	1.985757384 Hartree
171	C15 Ryd(3d)	0.000652926	2.110204027 Hartree
172	C15 Ryd(3d)	0.001104790	2.161242057 Hartree
173	C15 Ryd(3d)	0.000969436	2.173831796 Hartree
174	H16 Val(1S)	0.763192633	0.083319295 Hartree
175	H16 Ryd(2S)	0.000961402	0.674121263 Hartree
176	H17 Val(1S)	0.768128274	0.081119419 Hartree
177	H17 Ryd(2S)	0.000798437	0.703419430 Hartree
178	H18 Val(1S)	0.768149716	0.078842447 Hartree
179	H18 Ryd(2S)	0.001041027	0.679196230 Hartree
180	C19 Cor(1S)	1.999380305	-10.044073189 Hartree
181	C19 Val(2S)	1.101062527	-0.255332795 Hartree
182	C19 Ryd(3S)	0.000646461	1.349281046 Hartree
183	C19 Ryd(4S)	0.000015772	4.198109453 Hartree
184	C19 Val(2p)	1.223995271	-0.079437549 Hartree
185	C19 Ryd(3p)	0.002135306	0.730568080 Hartree
186	C19 Val(2p)	1.202486084	-0.078487860 Hartree
187	C19 Ryd(3p)	0.001781244	0.715443436 Hartree
188	C19 Val(2p)	1.131921101	-0.073004434 Hartree
189	C19 Ryd(3p)	0.001751026	0.631534071 Hartree
190	C19 Ryd(3d)	0.000372928	1.991256933 Hartree
191	C19 Ryd(3d)	0.000353867	1.985757384 Hartree
192	C19 Ryd(3d)	0.000652926	2.110204027 Hartree
193	C19 Ryd(3d)	0.001104790	2.161242057 Hartree
194	C19 Ryd(3d)	0.000969436	2.173831796 Hartree
195	H20 Val(1S)	0.768128274	0.081119419 Hartree
196	H20 Ryd(2S)	0.000798437	0.703419430 Hartree
197	H21 Val(1S)	0.763192633	0.083319295 Hartree
198	H21 Ryd(2S)	0.000961402	0.674121263 Hartree
199	H22 Val(1S)	0.768149716	0.078842447 Hartree
200	H22 Ryd(2S)	0.001041027	0.679196230 Hartree
201	H23 Val(1S)	0.767487659	0.085839936 Hartree
202	H23 Ryd(2S)	0.000953681	0.662534318 Hartree
203	H24 Val(1S)	0.754355012	0.082610045 Hartree
204	H24 Ryd(2S)	0.001229077	0.590791260 Hartree
205	O25 Cor(1S)	1.999764013	-18.973283046 Hartree
206	O25 Val(2S)	1.609973916	-0.880451096 Hartree
207	O25 Ryd(3S)	0.000378722	2.059608984 Hartree
208	O25 Ryd(4S)	0.000085789	3.824368990 Hartree
209	O25 Val(2p)	1.626517716	-0.329131203 Hartree
210	O25 Ryd(3p)	0.001439654	1.255820532 Hartree
211	O25 Val(2p)	1.423735649	-0.304085262 Hartree
212	O25 Ryd(3p)	0.001271645	1.292018220 Hartree
213	O25 Val(2p)	1.857684296	-0.313620946 Hartree
214	O25 Ryd(3p)	0.002439940	1.047605781 Hartree
215	O25 Ryd(3d)	0.001433230	2.423484281 Hartree
216	O25 Ryd(3d)	0.001719722	1.938950390 Hartree
217	O25 Ryd(3d)	0.000908376	1.983135153 Hartree
218	O25 Ryd(3d)	0.001523017	2.586531324 Hartree
219	O25 Ryd(3d)	0.000858012	2.344914658 Hartree
220	H26 Val(1S)	0.795493474	0.043463225 Hartree
221	H26 Ryd(2S)	0.002504334	0.592789386 Hartree
222	H27 Val(1S)	0.795493474	0.043463225 Hartree
223	H27 Ryd(2S)	0.002504334	0.592789386 Hartree

Natural Hybrid Orbitals

Display Range		- / 223
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(O2) 1s(21.93%)p3.55(77.78%)d0.01(0.30%)	0.656839115	-0.092572997 Hartree
2	BD(1)O2(C1) 2s(25.75%)p2.88(74.16%)d0.00(0.09%)	1.361947415	-0.458706752 Hartree
3	BD(1)C1(O25) 1s(21.91%)p3.55(77.79%)d0.01(0.29%)	0.657505473	-0.092619393 Hartree
4	BD(1)O25(C1) 25s(25.66%)p2.89(74.25%)d0.00(0.09%)	1.361464729	-0.457937169 Hartree
5	BD(1)C1(H26) 1s(28.13%)p2.55(71.79%)d0.00(0.08%)	1.227603706	-0.177456045 Hartree
6	BD(1)H26(C1) 26s(100.00%)	0.795444912	0.047807967 Hartree
7	BD(1)C1(H27) 1s(28.13%)p2.55(71.79%)d0.00(0.08%)	1.227603706	-0.177456045 Hartree
8	BD(1)H27(C1) 27s(100.00%)	0.795444912	0.047807967 Hartree
9	BD(1)O2(C3) 2s(32.40%)p2.08(67.52%)d0.00(0.08%)	1.341330921	-0.469585931 Hartree
10	BD(1)C3(O2) 3s(23.92%)p3.17(75.88%)d0.01(0.20%)	0.674179003	-0.041313251 Hartree
11	BD(1)C3(C4) 3s(34.98%)p1.86(64.97%)d0.00(0.05%)	1.006226111	-0.046172227 Hartree
12	BD(1)C4(C3) 4s(35.09%)p1.85(64.86%)d0.00(0.05%)	1.007141584	-0.045831977 Hartree
13	BD(1)C3(C8) 3s(40.88%)p1.45(59.10%)d0.00(0.02%)	1.010595074	-0.039609666 Hartree
14	BD(1)C8(C3) 8s(34.78%)p1.87(65.18%)d0.00(0.05%)	0.981299185	-0.020451324 Hartree
15	BD(2)C3(C8) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.029452224	-0.105843791 Hartree
16	BD(2)C8(C3) 8s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.052889042	-0.092573974 Hartree
17	BD(1)C4(C5) 4s(40.78%)p1.45(59.19%)d0.00(0.02%)	1.016828212	-0.044915109 Hartree
18	BD(1)C5(C4) 5s(34.57%)p1.89(65.38%)d0.00(0.05%)	0.977745288	-0.021420299 Hartree
19	BD(2)C4(C5) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.033656171	-0.106364758 Hartree
20	BD(2)C5(C4) 5s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.044352647	-0.093236121 Hartree
21	BD(1)C4(O25) 4s(23.91%)p3.17(75.89%)d0.01(0.20%)	0.675544986	-0.041364392 Hartree
22	BD(1)O25(C4) 25s(32.39%)p2.08(67.53%)d0.00(0.08%)	1.341030251	-0.469114543 Hartree
23	BD(1)C5(C6) 5s(37.24%)p1.68(62.72%)d0.00(0.04%)	0.998490765	-0.016654344 Hartree
24	BD(1)C6(C5) 6s(36.11%)p1.77(63.85%)d0.00(0.04%)	0.985254248	-0.018341942 Hartree
25	BD(1)C5(H24) 5s(28.18%)p2.55(71.78%)d0.00(0.04%)	1.238142801	-0.139668656 Hartree
26	BD(1)H24(C5) 24s(100.00%)	0.754351343	0.083771916 Hartree
27	BD(1)C6(C7) 6s(36.62%)p1.73(63.34%)d0.00(0.04%)	0.982541203	-0.009408018 Hartree
28	BD(1)C7(C6) 7s(34.56%)p1.89(65.40%)d0.00(0.04%)	1.010899933	-0.024582815 Hartree
29	BD(2)C6(C7) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.031030194	-0.088877587 Hartree
30	BD(2)C7(C6) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.012290947	-0.080004407 Hartree
31	BD(1)C6(H23) 6s(27.24%)p2.67(72.72%)d0.00(0.04%)	1.225574801	-0.126134304 Hartree
32	BD(1)H23(C6) 23s(100.00%)	0.767484314	0.086944118 Hartree
33	BD(1)C7(C8) 7s(34.44%)p1.90(65.52%)d0.00(0.04%)	0.996952508	-0.022367624 Hartree
34	BD(1)C8(C7) 8s(37.64%)p1.66(62.33%)d0.00(0.04%)	0.990682448	-0.011766407 Hartree
35	BD(1)C7(C10) 7s(30.99%)p2.23(68.99%)d0.00(0.02%)	1.006581381	-0.081937054 Hartree
36	BD(1)C10(C7) 10s(26.05%)p2.84(73.90%)d0.00(0.05%)	0.994339337	-0.081294951 Hartree
37	BD(1)C8(H9) 8s(27.57%)p2.63(72.39%)d0.00(0.04%)	1.236707173	-0.134260848 Hartree
38	BD(1)H9(C8) 9s(100.00%)	0.755035081	0.087034568 Hartree
39	BD(1)C10(C11) 10s(25.16%)p2.97(74.80%)d0.00(0.04%)	1.019779006	-0.108833282 Hartree
40	BD(1)C11(C10) 11s(29.26%)p2.42(70.70%)d0.00(0.04%)	0.976389594	-0.092782653 Hartree
41	BD(1)C10(C15) 10s(24.40%)p3.10(75.56%)d0.00(0.04%)	1.020269927	-0.107950159 Hartree
42	BD(1)C15(C10) 15s(29.32%)p2.41(70.64%)d0.00(0.04%)	0.972937206	-0.092755659 Hartree
43	BD(1)C10(C19) 10s(24.40%)p3.10(75.56%)d0.00(0.04%)	1.020269927	-0.107950159 Hartree
44	BD(1)C19(C10) 19s(29.32%)p2.41(70.64%)d0.00(0.04%)	0.972937206	-0.092755659 Hartree
45	BD(1)C11(H12) 11s(23.59%)p3.24(76.34%)d0.00(0.07%)	1.232503117	-0.128571669 Hartree
46	BD(1)H12(C11) 12s(100.00%)	0.764650576	0.083763360 Hartree
47	BD(1)C11(H13) 11s(23.59%)p3.24(76.34%)d0.00(0.07%)	1.232503117	-0.128571669 Hartree
48	BD(1)H13(C11) 13s(100.00%)	0.764650576	0.083763360 Hartree
49	BD(1)C11(H14) 11s(23.50%)p3.25(76.43%)d0.00(0.06%)	1.234579897	-0.129886353 Hartree
50	BD(1)H14(C11) 14s(100.00%)	0.760599057	0.080137903 Hartree
51	BD(1)C15(H16) 15s(23.51%)p3.25(76.42%)d0.00(0.06%)	1.233276598	-0.127220325 Hartree
52	BD(1)H16(C15) 16s(100.00%)	0.763192099	0.083791531 Hartree
53	BD(1)C15(H17) 15s(23.75%)p3.21(76.18%)d0.00(0.06%)	1.228569840	-0.126773092 Hartree
54	BD(1)H17(C15) 17s(100.00%)	0.768127915	0.081505071 Hartree
55	BD(1)C15(H18) 15s(23.36%)p3.28(76.57%)d0.00(0.07%)	1.228569698	-0.126498587 Hartree
56	BD(1)H18(C15) 18s(100.00%)	0.768148465	0.079562688 Hartree
57	BD(1)C19(H20) 19s(23.75%)p3.21(76.18%)d0.00(0.06%)	1.228569840	-0.126773092 Hartree
58	BD(1)H20(C19) 20s(100.00%)	0.768127915	0.081505071 Hartree
59	BD(1)C19(H21) 19s(23.51%)p3.25(76.42%)d0.00(0.06%)	1.233276598	-0.127220325 Hartree
60	BD(1)H21(C19) 21s(100.00%)	0.763192099	0.083791531 Hartree
61	BD(1)C19(H22) 19s(23.36%)p3.28(76.57%)d0.00(0.07%)	1.228569698	-0.126498587 Hartree
62	BD(1)H22(C19) 22s(100.00%)	0.768148465	0.079562688 Hartree
63	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999452288	-10.209024846 Hartree
64	CR(1)O2 s(100.00%)	1.999763658	-18.974278516 Hartree
65	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998497974	-10.074894188 Hartree
66	CR(1)C4 s(100.00%)p0.00(0.00%)	1.998480866	-10.074304774 Hartree
67	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998862605	-10.016472672 Hartree
68	CR(1)C6 s(100.00%)p0.00(0.00%)	1.998915554	-10.007558061 Hartree
69	CR(1)C7 s(100.00%)p0.00(0.00%)	1.998896616	-10.010285990 Hartree
70	CR(1)C8 s(100.00%)p0.00(0.00%)	1.998823353	-10.010333859 Hartree
71	CR(1)C10 s(100.00%)p0.00(0.00%)	1.999088751	-10.057286575 Hartree
72	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999403514	-10.043771358 Hartree
73	CR(1)C15 s(100.00%)p0.00(0.00%)	1.999382353	-10.043742955 Hartree
74	CR(1)C19 s(100.00%)p0.00(0.00%)	1.999382353	-10.043742955 Hartree
75	CR(1)O25 s(100.00%)	1.999764011	-18.973936809 Hartree
76	LP(1)O2 s(41.81%)p1.39(58.13%)d0.00(0.06%)	1.962068342	-0.581430158 Hartree
77	LP(2)O2 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.860060910	-0.314726386 Hartree
78	LP(1)O25 s(41.92%)p1.38(58.02%)d0.00(0.06%)	1.962190627	-0.582056355 Hartree
79	LP(2)O25 s(0.00%)p1.00(99.88%)d0.00(0.12%)	1.860007998	-0.314609532 Hartree
80	RY*(1)C1 s(0.00%)p1.00(95.48%)d0.05(4.52%)	0.006658955	0.603566178 Hartree
81	RY*(2)C1 s(22.73%)p1.89(42.89%)d1.51(34.38%)	0.003785984	1.189603689 Hartree
82	RY*(3)C1 s(0.00%)p1.00(4.46%)d21.44(95.54%)	0.001849064	2.006616013 Hartree
83	RY*(4)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.001597613	1.843888309 Hartree
84	RY*(5)C1 s(37.07%)p0.14(5.01%)d1.56(57.92%)	0.000811834	1.760158762 Hartree
85	RY*(6)C1 s(0.00%)p1.00(95.64%)d0.05(4.36%)	0.000434434	0.809823995 Hartree
86	RY*(7)C1 s(0.00%)p1.00(4.97%)d19.13(95.03%)	0.000265859	2.128752911 Hartree
87	RY*(8)C1 s(61.59%)p0.50(30.66%)d0.13(7.75%)	0.000140962	2.175406563 Hartree
88	RY*(9)C1 s(78.13%)p0.19(14.65%)d0.09(7.22%)	0.000006353	3.010601073 Hartree
89	RY*(10)C1 s(0.39%)p18.20(7.09%)d99.99(92.52%)	0.000002172	1.991917541 Hartree
90	RY*(1)O2 s(0.00%)p1.00(98.21%)d0.02(1.79%)	0.002422625	1.042418252 Hartree
91	RY*(2)O2 s(9.06%)p8.60(77.85%)d1.45(13.10%)	0.001600771	1.156606401 Hartree
92	RY*(3)O2 s(17.83%)p4.50(80.29%)d0.11(1.88%)	0.000553413	1.526720393 Hartree
93	RY*(4)O2 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000280162	1.988384775 Hartree
94	RY*(5)O2 s(70.92%)p0.26(18.60%)d0.15(10.48%)	0.000186709	2.040696972 Hartree
95	RY*(6)O2 s(47.80%)p0.29(13.66%)d0.81(38.54%)	0.000112451	3.250733557 Hartree
96	RY*(7)O2 s(33.26%)p0.19(6.22%)d1.82(60.52%)	0.000031547	2.848528489 Hartree
97	RY*(8)O2 s(6.83%)p0.51(3.46%)d13.14(89.72%)	0.000032493	2.647898505 Hartree
98	RY*(9)O2 s(0.00%)p1.00(1.85%)d52.92(98.15%)	0.000016930	1.939120339 Hartree
99	RY*(10)O2 s(14.33%)p0.01(0.13%)d5.97(85.54%)	0.000007200	2.342249290 Hartree
100	RY*(1)C3 s(1.45%)p66.80(96.60%)d1.35(1.96%)	0.006120721	0.952873137 Hartree
101	RY*(2)C3 s(5.57%)p12.71(70.76%)d4.25(23.67%)	0.003513016	1.440435775 Hartree
102	RY*(3)C3 s(0.00%)p1.00(0.84%)d99.99(99.16%)	0.002622893	1.972105428 Hartree
103	RY*(4)C3 s(63.11%)p0.20(12.87%)d0.38(24.02%)	0.001891572	1.634736076 Hartree
104	RY*(5)C3 s(0.00%)p1.00(27.32%)d2.66(72.68%)	0.000758420	1.605457065 Hartree
105	RY*(6)C3 s(0.00%)p1.00(71.88%)d0.39(28.12%)	0.000727285	1.046423103 Hartree
106	RY*(7)C3 s(12.06%)p0.77(9.30%)d6.52(78.64%)	0.000361252	2.329303665 Hartree
107	RY*(8)C3 s(24.50%)p0.37(9.09%)d2.71(66.42%)	0.000199676	2.031337242 Hartree
108	RY*(9)C3 s(76.52%)p0.01(0.98%)d0.29(22.49%)	0.000117533	3.785447143 Hartree
109	RY*(10)C3 s(17.02%)p0.03(0.45%)d4.85(82.53%)	0.000022082	2.512511164 Hartree
110	RY*(1)C4 s(0.85%)p99.99(97.01%)d2.50(2.14%)	0.005755977	0.943816256 Hartree
111	RY*(2)C4 s(9.15%)p7.13(65.27%)d2.79(25.58%)	0.003453853	1.457405260 Hartree
112	RY*(3)C4 s(0.00%)p1.00(0.54%)d99.99(99.46%)	0.002640802	1.979052014 Hartree
113	RY*(4)C4 s(57.85%)p0.29(16.62%)d0.44(25.53%)	0.001773891	1.618594543 Hartree
114	RY*(5)C4 s(0.00%)p1.00(74.38%)d0.34(25.62%)	0.000805998	0.987543640 Hartree
115	RY*(6)C4 s(0.00%)p1.00(25.13%)d2.98(74.87%)	0.000691967	1.657940093 Hartree
116	RY*(7)C4 s(11.39%)p1.17(13.28%)d6.61(75.33%)	0.000373377	2.281152374 Hartree
117	RY*(8)C4 s(29.57%)p0.21(6.23%)d2.17(64.21%)	0.000194095	2.020517462 Hartree
118	RY*(9)C4 s(73.86%)p0.02(1.11%)d0.34(25.02%)	0.000105852	3.772927598 Hartree
119	RY*(10)C4 s(17.54%)p0.03(0.54%)d4.67(81.93%)	0.000021210	2.508142713 Hartree
120	RY*(1)C5 s(0.13%)p99.99(91.98%)d59.21(7.88%)	0.004352918	1.310655141 Hartree
121	RY*(2)C5 s(0.21%)p99.99(98.33%)d6.80(1.46%)	0.003844155	0.784038621 Hartree
122	RY*(3)C5 s(0.00%)p1.00(98.28%)d0.02(1.72%)	0.001052555	0.640817278 Hartree
123	RY*(4)C5 s(98.74%)p0.00(0.25%)d0.01(1.01%)	0.000826353	1.255624536 Hartree
124	RY*(5)C5 s(0.00%)p1.00(0.47%)d99.99(99.53%)	0.000736677	1.997376924 Hartree
125	RY*(6)C5 s(4.00%)p0.73(2.93%)d23.28(93.07%)	0.000096136	2.532029694 Hartree
126	RY*(7)C5 s(0.00%)p1.00(1.31%)d75.41(98.69%)	0.000047926	1.836937791 Hartree
127	RY*(8)C5 s(86.87%)p0.01(0.75%)d0.14(12.38%)	0.000046859	3.778550630 Hartree
128	RY*(9)C5 s(1.65%)p2.29(3.78%)d57.22(94.57%)	0.000040141	2.452196523 Hartree
129	RY*(10)C5 s(8.40%)p0.25(2.09%)d10.65(89.50%)	0.000015734	2.368313658 Hartree
130	RY*(1)C6 s(0.68%)p99.99(91.65%)d11.25(7.67%)	0.004907638	1.342458122 Hartree
131	RY*(2)C6 s(0.47%)p99.99(97.69%)d3.96(1.85%)	0.002702197	0.843061000 Hartree
132	RY*(3)C6 s(0.00%)p1.00(74.24%)d0.35(25.76%)	0.000831424	0.987100163 Hartree
133	RY*(4)C6 s(0.00%)p1.00(20.90%)d3.78(79.10%)	0.000745277	1.724835241 Hartree
134	RY*(5)C6 s(98.25%)p0.01(1.35%)d0.00(0.40%)	0.000395210	1.147411625 Hartree
135	RY*(6)C6 s(2.58%)p0.58(1.50%)d37.14(95.92%)	0.000130945	2.516653286 Hartree
136	RY*(7)C6 s(60.15%)p0.03(2.09%)d0.63(37.76%)	0.000066343	3.380908916 Hartree
137	RY*(8)C6 s(0.00%)p1.00(4.91%)d19.36(95.09%)	0.000048296	1.804993013 Hartree
138	RY*(9)C6 s(25.75%)p0.22(5.58%)d2.67(68.67%)	0.000028566	2.811891207 Hartree
139	RY*(10)C6 s(12.15%)p0.02(0.23%)d7.21(87.62%)	0.000021597	2.589721583 Hartree
140	RY*(1)C7 s(0.85%)p99.99(95.45%)d4.36(3.70%)	0.005242021	1.141369032 Hartree
141	RY*(2)C7 s(0.91%)p99.99(92.63%)d7.15(6.47%)	0.005213583	1.360910361 Hartree
142	RY*(3)C7 s(0.00%)p1.00(92.46%)d0.08(7.54%)	0.003486478	0.841855947 Hartree
143	RY*(4)C7 s(96.29%)p0.03(2.55%)d0.01(1.17%)	0.001383576	1.141258236 Hartree
144	RY*(5)C7 s(0.00%)p1.00(0.54%)d99.99(99.46%)	0.000754194	1.991983551 Hartree
145	RY*(6)C7 s(0.12%)p29.30(3.58%)d99.99(96.30%)	0.000182597	2.516238299 Hartree
146	RY*(7)C7 s(0.00%)p1.00(7.05%)d13.18(92.95%)	0.000158987	1.904481144 Hartree
147	RY*(8)C7 s(77.54%)p0.00(0.02%)d0.29(22.45%)	0.000082450	3.971733108 Hartree
148	RY*(9)C7 s(2.28%)p2.40(5.46%)d40.54(92.27%)	0.000067374	2.377149665 Hartree
149	RY*(10)C7 s(22.04%)p0.02(0.41%)d3.52(77.55%)	0.000021407	2.713827231 Hartree
150	RY*(1)C8 s(0.21%)p99.99(92.19%)d35.38(7.59%)	0.004404982	1.322165858 Hartree
151	RY*(2)C8 s(1.68%)p56.89(95.66%)d1.58(2.65%)	0.003394585	1.048725931 Hartree
152	RY*(3)C8 s(0.00%)p1.00(98.88%)d0.01(1.12%)	0.001141270	0.648415972 Hartree
153	RY*(4)C8 s(97.35%)p0.02(1.87%)d0.01(0.77%)	0.000769154	1.206066528 Hartree
154	RY*(5)C8 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.000725045	2.013129305 Hartree
155	RY*(6)C8 s(24.50%)p0.24(5.89%)d2.84(69.61%)	0.000101501	2.764123804 Hartree
156	RY*(7)C8 s(39.89%)p0.02(1.00%)d1.48(59.12%)	0.000060291	3.086417348 Hartree
157	RY*(8)C8 s(0.00%)p1.00(1.06%)d92.99(98.94%)	0.000053383	1.850826396 Hartree
158	RY*(9)C8 s(6.91%)p0.29(2.01%)d13.18(91.08%)	0.000036437	2.668703732 Hartree
159	RY*(10)C8 s(29.47%)p0.05(1.48%)d2.34(69.05%)	0.000021583	2.764498529 Hartree
160	RY*(1)H9 s(100.00%)	0.001492853	0.665921591 Hartree
161	RY*(1)C10 s(0.01%)p99.99(95.83%)d99.99(4.15%)	0.005069631	1.032431335 Hartree
162	RY*(2)C10 s(0.00%)p1.00(94.94%)d0.05(5.06%)	0.002210488	0.922985145 Hartree
163	RY*(3)C10 s(2.00%)p44.23(88.35%)d4.83(9.65%)	0.001876404	0.984709913 Hartree
164	RY*(4)C10 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000528714	2.027485642 Hartree
165	RY*(5)C10 s(3.32%)p0.03(0.10%)d29.07(96.58%)	0.000437069	2.057233265 Hartree
166	RY*(6)C10 s(53.31%)p0.02(1.02%)d0.86(45.67%)	0.000373514	1.927777000 Hartree
167	RY*(7)C10 s(0.00%)p1.00(5.06%)d18.75(94.94%)	0.000329984	2.124708443 Hartree
168	RY*(8)C10 s(22.44%)p0.28(6.26%)d3.18(71.30%)	0.000151585	2.115697384 Hartree
169	RY*(9)C10 s(19.32%)p0.43(8.36%)d3.74(72.32%)	0.000144584	2.088317944 Hartree
170	RY*(10)C10 s(99.60%)p0.00(0.20%)d0.00(0.20%)	0.000017436	4.401481774 Hartree
171	RY*(1)C11 s(0.00%)p1.00(87.46%)d0.14(12.54%)	0.002600258	0.956011956 Hartree
172	RY*(2)C11 s(4.27%)p20.21(86.38%)d2.19(9.35%)	0.002358486	0.979021911 Hartree
173	RY*(3)C11 s(50.20%)p0.98(49.25%)d0.01(0.55%)	0.000885127	1.073456122 Hartree
174	RY*(4)C11 s(46.15%)p1.15(53.06%)d0.02(0.78%)	0.000131048	1.119648159 Hartree
175	RY*(5)C11 s(0.80%)p6.71(5.35%)d99.99(93.85%)	0.000038082	1.873018355 Hartree
176	RY*(6)C11 s(0.00%)p1.00(12.01%)d7.32(87.99%)	0.000012505	1.859724905 Hartree
177	RY*(7)C11 s(0.00%)p1.00(0.61%)d99.99(99.39%)	0.000013034	1.978853583 Hartree
178	RY*(8)C11 s(0.56%)p3.42(1.92%)d99.99(97.51%)	0.000017900	2.188228778 Hartree
179	RY*(9)C11 s(1.43%)p1.70(2.43%)d67.20(96.13%)	0.000016098	2.134495165 Hartree
180	RY*(10)C11 s(96.64%)p0.02(1.69%)d0.02(1.67%)	0.000000749	3.970382547 Hartree
181	RY*(1)H12 s(100.00%)	0.000959009	0.695829531 Hartree
182	RY*(1)H13 s(100.00%)	0.000959009	0.695829531 Hartree
183	RY*(1)H14 s(100.00%)	0.000861865	0.679898489 Hartree
184	RY*(1)C15 s(0.04%)p99.99(87.24%)d99.99(12.72%)	0.002541238	0.957143086 Hartree
185	RY*(2)C15 s(3.46%)p24.81(85.80%)d3.10(10.74%)	0.002203981	0.945359820 Hartree
186	RY*(3)C15 s(58.34%)p0.69(40.18%)d0.03(1.48%)	0.000880083	1.081275233 Hartree
187	RY*(4)C15 s(36.75%)p1.59(58.27%)d0.14(4.98%)	0.000138240	1.057504543 Hartree
188	RY*(5)C15 s(3.34%)p3.96(13.25%)d24.95(83.41%)	0.000071913	1.909831786 Hartree
189	RY*(6)C15 s(0.00%)p1.00(2.75%)d35.33(97.25%)	0.000015795	1.963536195 Hartree
190	RY*(7)C15 s(1.80%)p0.77(1.38%)d53.76(96.82%)	0.000013432	2.151044816 Hartree
191	RY*(8)C15 s(0.05%)p30.25(1.51%)d99.99(98.44%)	0.000017022	1.931239564 Hartree
192	RY*(9)C15 s(0.17%)p47.20(8.07%)d99.99(91.76%)	0.000010979	2.050765216 Hartree
193	RY*(10)C15 s(96.10%)p0.02(1.73%)d0.02(2.17%)	0.000000668	3.986182814 Hartree
194	RY*(1)H16 s(100.00%)	0.000961936	0.673649027 Hartree
195	RY*(1)H17 s(100.00%)	0.000798796	0.703033777 Hartree
196	RY*(1)H18 s(100.00%)	0.001042279	0.678475989 Hartree
197	RY*(1)C19 s(0.04%)p99.99(87.24%)d99.99(12.72%)	0.002541238	0.957143086 Hartree
198	RY*(2)C19 s(3.46%)p24.81(85.80%)d3.10(10.74%)	0.002203981	0.945359820 Hartree
199	RY*(3)C19 s(58.34%)p0.69(40.18%)d0.03(1.48%)	0.000880083	1.081275233 Hartree
200	RY*(4)C19 s(36.75%)p1.59(58.27%)d0.14(4.98%)	0.000138240	1.057504543 Hartree
201	RY*(5)C19 s(3.34%)p3.96(13.25%)d24.95(83.41%)	0.000071913	1.909831786 Hartree
202	RY*(6)C19 s(0.00%)p1.00(2.75%)d35.33(97.25%)	0.000015795	1.963536195 Hartree
203	RY*(7)C19 s(1.80%)p0.77(1.38%)d53.76(96.82%)	0.000013432	2.151044816 Hartree
204	RY*(8)C19 s(0.05%)p30.25(1.51%)d99.99(98.44%)	0.000017022	1.931239564 Hartree
205	RY*(9)C19 s(0.17%)p47.20(8.07%)d99.99(91.76%)	0.000010979	2.050765216 Hartree
206	RY*(10)C19 s(96.10%)p0.02(1.73%)d0.02(2.17%)	0.000000668	3.986182815 Hartree
207	RY*(1)H20 s(100.00%)	0.000798796	0.703033777 Hartree
208	RY*(1)H21 s(100.00%)	0.000961936	0.673649027 Hartree
209	RY*(1)H22 s(100.00%)	0.001042279	0.678475989 Hartree
210	RY*(1)H23 s(100.00%)	0.000957026	0.661430136 Hartree
211	RY*(1)H24 s(100.00%)	0.001232746	0.589629388 Hartree
212	RY*(1)O25 s(0.00%)p1.00(98.25%)d0.02(1.75%)	0.002447907	1.042567000 Hartree
213	RY*(2)O25 s(10.20%)p7.52(76.67%)d1.29(13.13%)	0.001609242	1.160320023 Hartree
214	RY*(3)O25 s(16.04%)p5.11(81.99%)d0.12(1.96%)	0.000543808	1.517924747 Hartree
215	RY*(4)O25 s(0.00%)p1.00(0.04%)d99.99(99.96%)	0.000279769	1.988311830 Hartree
216	RY*(5)O25 s(72.50%)p0.26(18.66%)d0.12(8.84%)	0.000198593	2.036111885 Hartree
217	RY*(6)O25 s(45.57%)p0.30(13.59%)d0.90(40.84%)	0.000109376	3.190399423 Hartree
218	RY*(7)O25 s(39.24%)p0.10(3.93%)d1.45(56.83%)	0.000033650	2.924534423 Hartree
219	RY*(8)O25 s(4.08%)p1.27(5.18%)d22.23(90.74%)	0.000029742	2.626970820 Hartree
220	RY*(9)O25 s(0.00%)p1.00(1.83%)d53.63(98.17%)	0.000016660	1.939801079 Hartree
221	RY*(10)O25 s(12.40%)p0.01(0.17%)d7.05(87.43%)	0.000007332	2.326579939 Hartree
222	RY*(1)H26 s(100.00%)	0.002552896	0.588444643 Hartree
223	RY*(1)H27 s(100.00%)	0.002552896	0.588444643 Hartree

Natural Bond Orbitals

Display Range		- / 223
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-O2	2097, 2098	1.989175673	-0.809704599 Hartree
2	BD(1)C1-O25	2099, 2100	1.989142557	-0.809136435 Hartree
3	BD(1)C1-H26	2101, 2102	1.990979105	-0.542766493 Hartree
4	BD(1)C1-H27	2103, 2104	1.990979105	-0.542766493 Hartree
5	BD(1)O2-C3	2105, 2106	1.984790073	-0.893438133 Hartree
6	BD(1)C3-C4	2107, 2108	1.971911436	-0.734632126 Hartree
7	BD(1)C3-C8	2109, 2110	1.967912023	-0.729682067 Hartree
8	BD(2)C3-C8	2111, 2112	1.684026048	-0.258300675 Hartree
9	BD(1)C4-C5	2113, 2114	1.969016237	-0.732129117 Hartree
10	BD(2)C4-C5	2115, 2116	1.678844139	-0.259075526 Hartree
11	BD(1)C4-O25	2117, 2118	1.984992240	-0.894419155 Hartree
12	BD(1)C5-C6	2119, 2120	1.967730491	-0.710594856 Hartree
13	BD(1)C5-H24	2121, 2122	1.975998634	-0.502929690 Hartree
14	BD(1)C6-C7	2123, 2124	1.967491406	-0.701507486 Hartree
15	BD(2)C6-C7	2125, 2126	1.676765855	-0.239035439 Hartree
16	BD(1)C6-H23	2127, 2128	1.975102372	-0.494246078 Hartree
17	BD(1)C7-C8	2129, 2130	1.963460985	-0.706110214 Hartree
18	BD(1)C7-C10	2131, 2132	1.961153061	-0.585950586 Hartree
19	BD(1)C8-H9	2133, 2134	1.973268902	-0.498648745 Hartree
20	BD(1)C10-C11	2135, 2136	1.978391972	-0.577493110 Hartree
21	BD(1)C10-C15	2137, 2138	1.971728024	-0.574507953 Hartree
22	BD(1)C10-C19	2139, 2140	1.971728024	-0.574507953 Hartree
23	BD(1)C11-H12	2141, 2142	1.990410968	-0.484925615 Hartree
24	BD(1)C11-H13	2143, 2144	1.990410969	-0.484925615 Hartree
25	BD(1)C11-H14	2145, 2146	1.989439832	-0.481335303 Hartree
26	BD(1)C15-H16	2147, 2148	1.990323891	-0.478377618 Hartree
27	BD(1)C15-H17	2149, 2150	1.989998175	-0.482079159 Hartree
28	BD(1)C15-H18	2151, 2152	1.989409850	-0.479576641 Hartree
29	BD(1)C19-H20	2153, 2154	1.989998175	-0.482079159 Hartree
30	BD(1)C19-H21	2155, 2156	1.990323891	-0.478377618 Hartree
31	BD(1)C19-H22	2157, 2158	1.989409850	-0.479576641 Hartree
32	CR(1)C1	2159	1.999452288	-10.209024846 Hartree
33	CR(1)O2	2160	1.999763658	-18.974278516 Hartree
34	CR(1)C3	2161	1.998497974	-10.074894188 Hartree
35	CR(1)C4	2162	1.998480866	-10.074304774 Hartree
36	CR(1)C5	2163	1.998862605	-10.016472672 Hartree
37	CR(1)C6	2164	1.998915554	-10.007558061 Hartree
38	CR(1)C7	2165	1.998896616	-10.010285990 Hartree
39	CR(1)C8	2166	1.998823353	-10.010333859 Hartree
40	CR(1)C10	2167	1.999088751	-10.057286575 Hartree
41	CR(1)C11	2168	1.999403514	-10.043771358 Hartree
42	CR(1)C15	2169	1.999382353	-10.043742955 Hartree
43	CR(1)C19	2170	1.999382353	-10.043742955 Hartree
44	CR(1)O25	2171	1.999764011	-18.973936809 Hartree
45	LP(1)O2	2172	1.962068341	-0.581430158 Hartree
46	LP(2)O2	2173	1.860060910	-0.314726386 Hartree
47	LP(1)O25	2174	1.962190627	-0.582056355 Hartree
48	LP(2)O25	2175	1.860007998	-0.314609532 Hartree
49	RY*(1)C1	2176	0.006658955	0.603566178 Hartree
50	RY*(2)C1	2177	0.003785984	1.189603689 Hartree
51	RY*(3)C1	2178	0.001849064	2.006616013 Hartree
52	RY*(4)C1	2179	0.001597613	1.843888309 Hartree
53	RY*(5)C1	2180	0.000811834	1.760158762 Hartree
54	RY*(6)C1	2181	0.000434434	0.809823995 Hartree
55	RY*(7)C1	2182	0.000265859	2.128752911 Hartree
56	RY*(8)C1	2183	0.000140962	2.175406563 Hartree
57	RY*(9)C1	2184	0.000006353	3.010601073 Hartree
58	RY*(10)C1	2185	0.000002172	1.991917541 Hartree
59	RY*(1)O2	2186	0.002422625	1.042418252 Hartree
60	RY*(2)O2	2187	0.001600771	1.156606401 Hartree
61	RY*(3)O2	2188	0.000553413	1.526720393 Hartree
62	RY*(4)O2	2189	0.000280162	1.988384775 Hartree
63	RY*(5)O2	2190	0.000186709	2.040696972 Hartree
64	RY*(6)O2	2191	0.000112451	3.250733557 Hartree
65	RY*(7)O2	2192	0.000031547	2.848528489 Hartree
66	RY*(8)O2	2193	0.000032493	2.647898505 Hartree
67	RY*(9)O2	2194	0.000016930	1.939120339 Hartree
68	RY*(10)O2	2195	0.000007200	2.342249290 Hartree
69	RY*(1)C3	2196	0.006120721	0.952873137 Hartree
70	RY*(2)C3	2197	0.003513016	1.440435775 Hartree
71	RY*(3)C3	2198	0.002622893	1.972105428 Hartree
72	RY*(4)C3	2199	0.001891572	1.634736076 Hartree
73	RY*(5)C3	2200	0.000758420	1.605457065 Hartree
74	RY*(6)C3	2201	0.000727285	1.046423103 Hartree
75	RY*(7)C3	2202	0.000361252	2.329303665 Hartree
76	RY*(8)C3	2203	0.000199676	2.031337242 Hartree
77	RY*(9)C3	2204	0.000117533	3.785447143 Hartree
78	RY*(10)C3	2205	0.000022082	2.512511164 Hartree
79	RY*(1)C4	2206	0.005755977	0.943816256 Hartree
80	RY*(2)C4	2207	0.003453853	1.457405260 Hartree
81	RY*(3)C4	2208	0.002640802	1.979052014 Hartree
82	RY*(4)C4	2209	0.001773891	1.618594543 Hartree
83	RY*(5)C4	2210	0.000805998	0.987543640 Hartree
84	RY*(6)C4	2211	0.000691967	1.657940093 Hartree
85	RY*(7)C4	2212	0.000373377	2.281152374 Hartree
86	RY*(8)C4	2213	0.000194095	2.020517462 Hartree
87	RY*(9)C4	2214	0.000105852	3.772927598 Hartree
88	RY*(10)C4	2215	0.000021210	2.508142713 Hartree
89	RY*(1)C5	2216	0.004352918	1.310655141 Hartree
90	RY*(2)C5	2217	0.003844155	0.784038621 Hartree
91	RY*(3)C5	2218	0.001052555	0.640817278 Hartree
92	RY*(4)C5	2219	0.000826353	1.255624536 Hartree
93	RY*(5)C5	2220	0.000736677	1.997376924 Hartree
94	RY*(6)C5	2221	0.000096136	2.532029694 Hartree
95	RY*(7)C5	2222	0.000047926	1.836937791 Hartree
96	RY*(8)C5	2223	0.000046859	3.778550630 Hartree
97	RY*(9)C5	2224	0.000040141	2.452196523 Hartree
98	RY*(10)C5	2225	0.000015734	2.368313658 Hartree
99	RY*(1)C6	2226	0.004907638	1.342458122 Hartree
100	RY*(2)C6	2227	0.002702197	0.843061000 Hartree
101	RY*(3)C6	2228	0.000831424	0.987100163 Hartree
102	RY*(4)C6	2229	0.000745277	1.724835241 Hartree
103	RY*(5)C6	2230	0.000395210	1.147411625 Hartree
104	RY*(6)C6	2231	0.000130945	2.516653286 Hartree
105	RY*(7)C6	2232	0.000066343	3.380908916 Hartree
106	RY*(8)C6	2233	0.000048296	1.804993013 Hartree
107	RY*(9)C6	2234	0.000028566	2.811891207 Hartree
108	RY*(10)C6	2235	0.000021597	2.589721583 Hartree
109	RY*(1)C7	2236	0.005242021	1.141369032 Hartree
110	RY*(2)C7	2237	0.005213583	1.360910361 Hartree
111	RY*(3)C7	2238	0.003486478	0.841855947 Hartree
112	RY*(4)C7	2239	0.001383576	1.141258236 Hartree
113	RY*(5)C7	2240	0.000754194	1.991983551 Hartree
114	RY*(6)C7	2241	0.000182597	2.516238299 Hartree
115	RY*(7)C7	2242	0.000158987	1.904481144 Hartree
116	RY*(8)C7	2243	0.000082450	3.971733108 Hartree
117	RY*(9)C7	2244	0.000067374	2.377149665 Hartree
118	RY*(10)C7	2245	0.000021407	2.713827231 Hartree
119	RY*(1)C8	2246	0.004404982	1.322165858 Hartree
120	RY*(2)C8	2247	0.003394585	1.048725931 Hartree
121	RY*(3)C8	2248	0.001141270	0.648415972 Hartree
122	RY*(4)C8	2249	0.000769154	1.206066528 Hartree
123	RY*(5)C8	2250	0.000725045	2.013129305 Hartree
124	RY*(6)C8	2251	0.000101501	2.764123804 Hartree
125	RY*(7)C8	2252	0.000060291	3.086417348 Hartree
126	RY*(8)C8	2253	0.000053383	1.850826396 Hartree
127	RY*(9)C8	2254	0.000036437	2.668703732 Hartree
128	RY*(10)C8	2255	0.000021583	2.764498529 Hartree
129	RY*(1)H9	2256	0.001492853	0.665921591 Hartree
130	RY*(1)C10	2257	0.005069631	1.032431335 Hartree
131	RY*(2)C10	2258	0.002210488	0.922985145 Hartree
132	RY*(3)C10	2259	0.001876404	0.984709913 Hartree
133	RY*(4)C10	2260	0.000528714	2.027485642 Hartree
134	RY*(5)C10	2261	0.000437069	2.057233265 Hartree
135	RY*(6)C10	2262	0.000373514	1.927777000 Hartree
136	RY*(7)C10	2263	0.000329984	2.124708443 Hartree
137	RY*(8)C10	2264	0.000151585	2.115697384 Hartree
138	RY*(9)C10	2265	0.000144584	2.088317944 Hartree
139	RY*(10)C10	2266	0.000017436	4.401481774 Hartree
140	RY*(1)C11	2267	0.002600258	0.956011956 Hartree
141	RY*(2)C11	2268	0.002358486	0.979021911 Hartree
142	RY*(3)C11	2269	0.000885127	1.073456122 Hartree
143	RY*(4)C11	2270	0.000131048	1.119648159 Hartree
144	RY*(5)C11	2271	0.000038082	1.873018355 Hartree
145	RY*(6)C11	2272	0.000012505	1.859724905 Hartree
146	RY*(7)C11	2273	0.000013034	1.978853583 Hartree
147	RY*(8)C11	2274	0.000017900	2.188228778 Hartree
148	RY*(9)C11	2275	0.000016098	2.134495165 Hartree
149	RY*(10)C11	2276	0.000000749	3.970382547 Hartree
150	RY*(1)H12	2277	0.000959009	0.695829531 Hartree
151	RY*(1)H13	2278	0.000959009	0.695829531 Hartree
152	RY*(1)H14	2279	0.000861865	0.679898489 Hartree
153	RY*(1)C15	2280	0.002541238	0.957143086 Hartree
154	RY*(2)C15	2281	0.002203981	0.945359820 Hartree
155	RY*(3)C15	2282	0.000880083	1.081275233 Hartree
156	RY*(4)C15	2283	0.000138240	1.057504543 Hartree
157	RY*(5)C15	2284	0.000071913	1.909831786 Hartree
158	RY*(6)C15	2285	0.000015795	1.963536195 Hartree
159	RY*(7)C15	2286	0.000013432	2.151044816 Hartree
160	RY*(8)C15	2287	0.000017022	1.931239564 Hartree
161	RY*(9)C15	2288	0.000010979	2.050765216 Hartree
162	RY*(10)C15	2289	0.000000668	3.986182814 Hartree
163	RY*(1)H16	2290	0.000961936	0.673649027 Hartree
164	RY*(1)H17	2291	0.000798796	0.703033777 Hartree
165	RY*(1)H18	2292	0.001042279	0.678475989 Hartree
166	RY*(1)C19	2293	0.002541238	0.957143086 Hartree
167	RY*(2)C19	2294	0.002203981	0.945359820 Hartree
168	RY*(3)C19	2295	0.000880083	1.081275233 Hartree
169	RY*(4)C19	2296	0.000138240	1.057504543 Hartree
170	RY*(5)C19	2297	0.000071913	1.909831786 Hartree
171	RY*(6)C19	2298	0.000015795	1.963536195 Hartree
172	RY*(7)C19	2299	0.000013432	2.151044816 Hartree
173	RY*(8)C19	2300	0.000017022	1.931239564 Hartree
174	RY*(9)C19	2301	0.000010979	2.050765216 Hartree
175	RY*(10)C19	2302	0.000000668	3.986182815 Hartree
176	RY*(1)H20	2303	0.000798796	0.703033777 Hartree
177	RY*(1)H21	2304	0.000961936	0.673649027 Hartree
178	RY*(1)H22	2305	0.001042279	0.678475989 Hartree
179	RY*(1)H23	2306	0.000957026	0.661430136 Hartree
180	RY*(1)H24	2307	0.001232746	0.589629388 Hartree
181	RY*(1)O25	2308	0.002447907	1.042567000 Hartree
182	RY*(2)O25	2309	0.001609242	1.160320023 Hartree
183	RY*(3)O25	2310	0.000543808	1.517924747 Hartree
184	RY*(4)O25	2311	0.000279769	1.988311830 Hartree
185	RY*(5)O25	2312	0.000198593	2.036111885 Hartree
186	RY*(6)O25	2313	0.000109376	3.190399423 Hartree
187	RY*(7)O25	2314	0.000033650	2.924534423 Hartree
188	RY*(8)O25	2315	0.000029742	2.626970820 Hartree
189	RY*(9)O25	2316	0.000016660	1.939801079 Hartree
190	RY*(10)O25	2317	0.000007332	2.326579939 Hartree
191	RY*(1)H26	2318	0.002552896	0.588444643 Hartree
192	RY*(1)H27	2319	0.002552896	0.588444643 Hartree
193	BD*(1)C1-O2		0.029610857	0.258424850 Hartree
194	BD*(1)C1-O25		0.029827645	0.258579873 Hartree
195	BD*(1)C1-H26		0.032069513	0.413118416 Hartree
196	BD*(1)C1-H27		0.032069513	0.413118416 Hartree
197	BD*(1)O2-C3		0.030719850	0.382538951 Hartree
198	BD*(1)C3-C4		0.041456258	0.642627922 Hartree
199	BD*(1)C3-C8		0.023982235	0.669621076 Hartree
200	BD*(2)C3-C8		0.398315218	0.059882910 Hartree
201	BD*(1)C4-C5		0.025557262	0.665793709 Hartree
202	BD*(2)C4-C5		0.399164680	0.059474646 Hartree
203	BD*(1)C4-O25		0.031582996	0.383940220 Hartree
204	BD*(1)C5-C6		0.016014521	0.675598570 Hartree
205	BD*(1)C5-H24		0.016495510	0.447032950 Hartree
206	BD*(1)C6-C7		0.025949729	0.667516654 Hartree
207	BD*(2)C6-C7		0.366555287	0.070153446 Hartree
208	BD*(1)C6-H23		0.017956742	0.455055892 Hartree
209	BD*(1)C7-C8		0.024173969	0.671976183 Hartree
210	BD*(1)C7-C10		0.039767657	0.422718581 Hartree
211	BD*(1)C8-H9		0.018473351	0.451422464 Hartree
212	BD*(1)C10-C11		0.017776627	0.375877175 Hartree
213	BD*(1)C10-C15		0.021479108	0.373802135 Hartree
214	BD*(1)C10-C19		0.021479108	0.373802135 Hartree
215	BD*(1)C11-H12		0.006742724	0.440117305 Hartree
216	BD*(1)C11-H13		0.006742724	0.440117305 Hartree
217	BD*(1)C11-H14		0.005739122	0.431586852 Hartree
218	BD*(1)C15-H16		0.006144806	0.434948824 Hartree
219	BD*(1)C15-H17		0.006699579	0.436811138 Hartree
220	BD*(1)C15-H18		0.007308313	0.432640742 Hartree
221	BD*(1)C19-H20		0.006699579	0.436811138 Hartree
222	BD*(1)C19-H21		0.006144806	0.434948824 Hartree
223	BD*(1)C19-H22		0.007308313	0.432640742 Hartree

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A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU

WebMO Job Summary

608902: C11H14O2, 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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