WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₄H₁₂O₂
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-686.854644914 Hartree
MP2 Energy	-688.98522756426 Hartree
Dipole Moment	4.7917 Debye
Server	batch (273024)
CPU time	623.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.8800366	0.02935486122
b	0.3622266	0.01208257881
c	0.3034147	0.01012082499

Partial Charges

Atom	Symbol	Charge
1	C	0.093923
2	C	0.527167
3	C	-0.100411
4	C	-0.171060
5	C	-0.212319
6	C	-0.181834
7	C	-0.217301
8	C	-0.192760
9	H	0.221922
10	H	0.206951
11	H	0.211345
12	H	0.210291
13	H	0.254623
14	O	-0.556558
15	C	-0.062467
16	C	-0.194261
17	C	-0.198868
18	C	-0.197620
19	C	-0.200952
20	C	-0.225035
21	H	0.202771
22	H	0.206637
23	H	0.208150
24	H	0.211463
25	H	0.258143
26	O	-0.722673
27	H	0.439863
28	H	0.180869

Molecular Orbitals

Display Range		- / 264
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.56851 Hartree
2	-	2	-20.55055 Hartree
3	-	2	-11.33449 Hartree
4	-	2	-11.30244 Hartree
5	-	2	-11.25398 Hartree
6	-	2	-11.25276 Hartree
7	-	2	-11.25163 Hartree
8	-	2	-11.25106 Hartree
9	-	2	-11.24877 Hartree
10	-	2	-11.24781 Hartree
11	-	2	-11.24661 Hartree
12	-	2	-11.24563 Hartree
13	-	2	-11.24524 Hartree
14	-	2	-11.24450 Hartree
15	-	2	-11.24256 Hartree
16	-	2	-11.24207 Hartree
17	-	2	-1.38475 Hartree
18	-	2	-1.35168 Hartree
19	-	2	-1.16256 Hartree
20	-	2	-1.15770 Hartree
21	-	2	-1.06147 Hartree
22	-	2	-1.03178 Hartree
23	-	2	-1.02202 Hartree
24	-	2	-1.02114 Hartree
25	-	2	-0.95575 Hartree
26	-	2	-0.86094 Hartree
27	-	2	-0.83729 Hartree
28	-	2	-0.83300 Hartree
29	-	2	-0.81482 Hartree
30	-	2	-0.75328 Hartree
31	-	2	-0.72530 Hartree
32	-	2	-0.70234 Hartree
33	-	2	-0.68383 Hartree
34	-	2	-0.65866 Hartree
35	-	2	-0.65008 Hartree
36	-	2	-0.63766 Hartree
37	-	2	-0.62386 Hartree
38	-	2	-0.60972 Hartree
39	-	2	-0.60196 Hartree
40	-	2	-0.59703 Hartree
41	-	2	-0.59260 Hartree
42	-	2	-0.59042 Hartree
43	-	2	-0.54756 Hartree
44	-	2	-0.53509 Hartree
45	-	2	-0.51819 Hartree
46	-	2	-0.50670 Hartree
47	-	2	-0.50500 Hartree
48	-	2	-0.49822 Hartree
49	-	2	-0.49539 Hartree
50	-	2	-0.48498 Hartree
51	-	2	-0.45149 Hartree
52	-	2	-0.41305 Hartree
53	-	2	-0.34669 Hartree
54	-	2	-0.34210 Hartree
55	-	2	-0.33930 Hartree
56	-	2	-0.33434 Hartree
57	-	0	0.08242 Hartree
58	-	0	0.12433 Hartree
59	-	0	0.13201 Hartree
60	-	0	0.13701 Hartree
61	-	0	0.20895 Hartree
62	-	0	0.22947 Hartree
63	-	0	0.23839 Hartree
64	-	0	0.23996 Hartree
65	-	0	0.26523 Hartree
66	-	0	0.29234 Hartree
67	-	0	0.29717 Hartree
68	-	0	0.30775 Hartree
69	-	0	0.31027 Hartree
70	-	0	0.32310 Hartree
71	-	0	0.33016 Hartree
72	-	0	0.33558 Hartree
73	-	0	0.34312 Hartree
74	-	0	0.35861 Hartree
75	-	0	0.36888 Hartree
76	-	0	0.41428 Hartree
77	-	0	0.42405 Hartree
78	-	0	0.42882 Hartree
79	-	0	0.45203 Hartree
80	-	0	0.46841 Hartree
81	-	0	0.47101 Hartree
82	-	0	0.47431 Hartree
83	-	0	0.49444 Hartree
84	-	0	0.50803 Hartree
85	-	0	0.51872 Hartree
86	-	0	0.53361 Hartree
87	-	0	0.56191 Hartree
88	-	0	0.59790 Hartree
89	-	0	0.65583 Hartree
90	-	0	0.70085 Hartree
91	-	0	0.72019 Hartree
92	-	0	0.72646 Hartree
93	-	0	0.73650 Hartree
94	-	0	0.74661 Hartree
95	-	0	0.75504 Hartree
96	-	0	0.76662 Hartree
97	-	0	0.76772 Hartree
98	-	0	0.77585 Hartree
99	-	0	0.78910 Hartree
100	-	0	0.79332 Hartree
101	-	0	0.80753 Hartree
102	-	0	0.81035 Hartree
103	-	0	0.82233 Hartree
104	-	0	0.82549 Hartree
105	-	0	0.82768 Hartree
106	-	0	0.83025 Hartree
107	-	0	0.83361 Hartree
108	-	0	0.83541 Hartree
109	-	0	0.83618 Hartree
110	-	0	0.85958 Hartree
111	-	0	0.86908 Hartree
112	-	0	0.87481 Hartree
113	-	0	0.89180 Hartree
114	-	0	0.90654 Hartree
115	-	0	0.91479 Hartree
116	-	0	0.93326 Hartree
117	-	0	0.96829 Hartree
118	-	0	0.97728 Hartree
119	-	0	0.99526 Hartree
120	-	0	1.01322 Hartree
121	-	0	1.03726 Hartree
122	-	0	1.05790 Hartree
123	-	0	1.06615 Hartree
124	-	0	1.08765 Hartree
125	-	0	1.09345 Hartree
126	-	0	1.09928 Hartree
127	-	0	1.10279 Hartree
128	-	0	1.10582 Hartree
129	-	0	1.10951 Hartree
130	-	0	1.11631 Hartree
131	-	0	1.13187 Hartree
132	-	0	1.13389 Hartree
133	-	0	1.14059 Hartree
134	-	0	1.16524 Hartree
135	-	0	1.16753 Hartree
136	-	0	1.18989 Hartree
137	-	0	1.19418 Hartree
138	-	0	1.19984 Hartree
139	-	0	1.21537 Hartree
140	-	0	1.23029 Hartree
141	-	0	1.24859 Hartree
142	-	0	1.25557 Hartree
143	-	0	1.27564 Hartree
144	-	0	1.29523 Hartree
145	-	0	1.30661 Hartree
146	-	0	1.30945 Hartree
147	-	0	1.34072 Hartree
148	-	0	1.34286 Hartree
149	-	0	1.37384 Hartree
150	-	0	1.38816 Hartree
151	-	0	1.40066 Hartree
152	-	0	1.41941 Hartree
153	-	0	1.43257 Hartree
154	-	0	1.45104 Hartree
155	-	0	1.46696 Hartree
156	-	0	1.47296 Hartree
157	-	0	1.50221 Hartree
158	-	0	1.54203 Hartree
159	-	0	1.55591 Hartree
160	-	0	1.59095 Hartree
161	-	0	1.63237 Hartree
162	-	0	1.64316 Hartree
163	-	0	1.66499 Hartree
164	-	0	1.67607 Hartree
165	-	0	1.69058 Hartree
166	-	0	1.69535 Hartree
167	-	0	1.71117 Hartree
168	-	0	1.72245 Hartree
169	-	0	1.72822 Hartree
170	-	0	1.75237 Hartree
171	-	0	1.75409 Hartree
172	-	0	1.76935 Hartree
173	-	0	1.77550 Hartree
174	-	0	1.78457 Hartree
175	-	0	1.78714 Hartree
176	-	0	1.81231 Hartree
177	-	0	1.88590 Hartree
178	-	0	1.91663 Hartree
179	-	0	1.97616 Hartree
180	-	0	2.01024 Hartree
181	-	0	2.04813 Hartree
182	-	0	2.06157 Hartree
183	-	0	2.06526 Hartree
184	-	0	2.09219 Hartree
185	-	0	2.10593 Hartree
186	-	0	2.12004 Hartree
187	-	0	2.14949 Hartree
188	-	0	2.15366 Hartree
189	-	0	2.16738 Hartree
190	-	0	2.19474 Hartree
191	-	0	2.20095 Hartree
192	-	0	2.23573 Hartree
193	-	0	2.26231 Hartree
194	-	0	2.27303 Hartree
195	-	0	2.29500 Hartree
196	-	0	2.29931 Hartree
197	-	0	2.30928 Hartree
198	-	0	2.35407 Hartree
199	-	0	2.35851 Hartree
200	-	0	2.37732 Hartree
201	-	0	2.37829 Hartree
202	-	0	2.39487 Hartree
203	-	0	2.43794 Hartree
204	-	0	2.44638 Hartree
205	-	0	2.45031 Hartree
206	-	0	2.45701 Hartree
207	-	0	2.46338 Hartree
208	-	0	2.47464 Hartree
209	-	0	2.47744 Hartree
210	-	0	2.50608 Hartree
211	-	0	2.54567 Hartree
212	-	0	2.57066 Hartree
213	-	0	2.58727 Hartree
214	-	0	2.61165 Hartree
215	-	0	2.62563 Hartree
216	-	0	2.62663 Hartree
217	-	0	2.63687 Hartree
218	-	0	2.66326 Hartree
219	-	0	2.71596 Hartree
220	-	0	2.72259 Hartree
221	-	0	2.77339 Hartree
222	-	0	2.81735 Hartree
223	-	0	2.83726 Hartree
224	-	0	2.88799 Hartree
225	-	0	2.89514 Hartree
226	-	0	2.92215 Hartree
227	-	0	2.93280 Hartree
228	-	0	2.94897 Hartree
229	-	0	2.95624 Hartree
230	-	0	2.98610 Hartree
231	-	0	3.01056 Hartree
232	-	0	3.03256 Hartree
233	-	0	3.06174 Hartree
234	-	0	3.09018 Hartree
235	-	0	3.09747 Hartree
236	-	0	3.10477 Hartree
237	-	0	3.10763 Hartree
238	-	0	3.11620 Hartree
239	-	0	3.14787 Hartree
240	-	0	3.21418 Hartree
241	-	0	3.25032 Hartree
242	-	0	3.29375 Hartree
243	-	0	3.35679 Hartree
244	-	0	3.38585 Hartree
245	-	0	3.43562 Hartree
246	-	0	3.53683 Hartree
247	-	0	3.77397 Hartree
248	-	0	3.79281 Hartree
249	-	0	4.24153 Hartree
250	-	0	4.47325 Hartree
251	-	0	4.50425 Hartree
252	-	0	4.51064 Hartree
253	-	0	4.53396 Hartree
254	-	0	4.54178 Hartree
255	-	0	4.56934 Hartree
256	-	0	4.60226 Hartree
257	-	0	4.73393 Hartree
258	-	0	4.74767 Hartree
259	-	0	4.78088 Hartree
260	-	0	4.80561 Hartree
261	-	0	4.86915 Hartree
262	-	0	5.01270 Hartree
263	-	0	5.13185 Hartree
264	-	0	5.15504 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.06907
2	C	0.66472
3	C	-0.18610
4	C	-0.15824
5	C	-0.24264
6	C	-0.19385
7	C	-0.24332
8	C	-0.18452
9	H	0.23186
10	H	0.23390
11	H	0.23441
12	H	0.23569
13	H	0.25951
14	O	-0.63110
15	C	-0.10389
16	C	-0.20481
17	C	-0.22062
18	C	-0.22024
19	C	-0.22534
20	C	-0.22798
21	H	0.22778
22	H	0.23374
23	H	0.23398
24	H	0.23594
25	H	0.25849
26	O	-0.77221
27	H	0.48664
28	H	0.20918

Natural Atomic Orbitals

Display Range		- / 264
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998972672	-11.165082169 Hartree
2	C1 Val(2S)	0.947261529	-0.216813460 Hartree
3	C1 Ryd(3S)	0.002229715	1.688675065 Hartree
4	C1 Ryd(4S)	0.000061285	4.819002804 Hartree
5	C1 Val(2p)	1.006056784	-0.057757822 Hartree
6	C1 Ryd(3p)	0.001486703	0.910200764 Hartree
7	C1 Val(2p)	0.811422245	0.001439342 Hartree
8	C1 Ryd(3p)	0.009266185	1.090257441 Hartree
9	C1 Val(2p)	1.139619882	-0.082304752 Hartree
10	C1 Ryd(3p)	0.004612849	1.100739526 Hartree
11	C1 Ryd(3d)	0.002242612	2.601823790 Hartree
12	C1 Ryd(3d)	0.002025921	2.593427537 Hartree
13	C1 Ryd(3d)	0.002353715	2.448781750 Hartree
14	C1 Ryd(3d)	0.001996229	2.472096938 Hartree
15	C1 Ryd(3d)	0.001323485	2.467299107 Hartree
16	C2 Cor(1S)	1.999243813	-11.195673315 Hartree
17	C2 Val(2S)	0.843025324	-0.136104821 Hartree
18	C2 Ryd(3S)	0.006080143	1.474623508 Hartree
19	C2 Ryd(4S)	0.000173567	4.256282312 Hartree
20	C2 Val(2p)	0.909317525	0.003363253 Hartree
21	C2 Ryd(3p)	0.005626741	1.162631771 Hartree
22	C2 Val(2p)	0.779762767	0.054968588 Hartree
23	C2 Ryd(3p)	0.014140460	1.099171819 Hartree
24	C2 Val(2p)	0.760385718	0.023133268 Hartree
25	C2 Ryd(3p)	0.008452980	1.020941239 Hartree
26	C2 Ryd(3d)	0.002525477	2.737300946 Hartree
27	C2 Ryd(3d)	0.001960572	2.582785203 Hartree
28	C2 Ryd(3d)	0.001180037	2.755202613 Hartree
29	C2 Ryd(3d)	0.001520596	2.616967018 Hartree
30	C2 Ryd(3d)	0.001888925	2.543243545 Hartree
31	C3 Cor(1S)	1.998926506	-11.085100015 Hartree
32	C3 Val(2S)	0.901205304	-0.134332814 Hartree
33	C3 Ryd(3S)	0.000877639	1.272278773 Hartree
34	C3 Ryd(4S)	0.000040774	4.552779320 Hartree
35	C3 Val(2p)	1.097842314	-0.054156086 Hartree
36	C3 Ryd(3p)	0.005885944	1.362679325 Hartree
37	C3 Val(2p)	1.093576519	-0.049224361 Hartree
38	C3 Ryd(3p)	0.005487589	1.397554109 Hartree
39	C3 Val(2p)	1.074476165	-0.065466737 Hartree
40	C3 Ryd(3p)	0.003428716	1.073999121 Hartree
41	C3 Ryd(3d)	0.001328152	2.681675538 Hartree
42	C3 Ryd(3d)	0.000636061	2.515139186 Hartree
43	C3 Ryd(3d)	0.000709570	2.524508257 Hartree
44	C3 Ryd(3d)	0.000869669	2.657099659 Hartree
45	C3 Ryd(3d)	0.000813536	2.414912255 Hartree
46	C4 Cor(1S)	1.999072560	-11.083806931 Hartree
47	C4 Val(2S)	0.953345836	-0.155239577 Hartree
48	C4 Ryd(3S)	0.000786285	1.446681340 Hartree
49	C4 Ryd(4S)	0.000022769	4.388426351 Hartree
50	C4 Val(2p)	1.034322262	-0.012872922 Hartree
51	C4 Ryd(3p)	0.005812812	0.955246028 Hartree
52	C4 Val(2p)	1.165609350	-0.049415548 Hartree
53	C4 Ryd(3p)	0.006433111	1.311343083 Hartree
54	C4 Val(2p)	0.985550248	-0.039081931 Hartree
55	C4 Ryd(3p)	0.002613823	0.954850330 Hartree
56	C4 Ryd(3d)	0.001035171	2.650602314 Hartree
57	C4 Ryd(3d)	0.000801254	2.509751978 Hartree
58	C4 Ryd(3d)	0.000963710	2.385964632 Hartree
59	C4 Ryd(3d)	0.001209858	2.575626331 Hartree
60	C4 Ryd(3d)	0.000661331	2.358614213 Hartree
61	C5 Cor(1S)	1.999087950	-11.084487069 Hartree
62	C5 Val(2S)	0.958001291	-0.168929402 Hartree
63	C5 Ryd(3S)	0.000734071	1.437148667 Hartree
64	C5 Ryd(4S)	0.000021156	4.370866323 Hartree
65	C5 Val(2p)	1.152373526	-0.044302255 Hartree
66	C5 Ryd(3p)	0.005897507	1.221662641 Hartree
67	C5 Val(2p)	1.058616419	-0.026236461 Hartree
68	C5 Ryd(3p)	0.005813459	0.923872654 Hartree
69	C5 Val(2p)	1.054526357	-0.056746296 Hartree
70	C5 Ryd(3p)	0.002875414	0.969780267 Hartree
71	C5 Ryd(3d)	0.001077387	2.618393291 Hartree
72	C5 Ryd(3d)	0.000979236	2.355078331 Hartree
73	C5 Ryd(3d)	0.000791716	2.482315969 Hartree
74	C5 Ryd(3d)	0.001163298	2.567281053 Hartree
75	C5 Ryd(3d)	0.000677161	2.329752702 Hartree
76	C6 Cor(1S)	1.999082918	-11.092978803 Hartree
77	C6 Val(2S)	0.962023597	-0.176563620 Hartree
78	C6 Ryd(3S)	0.000632663	1.447609411 Hartree
79	C6 Ryd(4S)	0.000016926	4.346869921 Hartree
80	C6 Val(2p)	1.123312605	-0.042498965 Hartree
81	C6 Ryd(3p)	0.005776732	1.148968965 Hartree
82	C6 Val(2p)	1.103517622	-0.038775110 Hartree
83	C6 Ryd(3p)	0.005716820	1.083899102 Hartree
84	C6 Val(2p)	0.986144368	-0.045704227 Hartree
85	C6 Ryd(3p)	0.002821227	0.855821593 Hartree
86	C6 Ryd(3d)	0.001364911	2.545090190 Hartree
87	C6 Ryd(3d)	0.000773912	2.424502388 Hartree
88	C6 Ryd(3d)	0.000761432	2.460084305 Hartree
89	C6 Ryd(3d)	0.001055302	2.532862874 Hartree
90	C6 Ryd(3d)	0.000852883	2.344908970 Hartree
91	C7 Cor(1S)	1.999092135	-11.087015504 Hartree
92	C7 Val(2S)	0.955486880	-0.170800545 Hartree
93	C7 Ryd(3S)	0.000799856	1.417548131 Hartree
94	C7 Ryd(4S)	0.000019990	4.386224552 Hartree
95	C7 Val(2p)	1.052917001	-0.027197674 Hartree
96	C7 Ryd(3p)	0.006066369	0.897623105 Hartree
97	C7 Val(2p)	1.161366707	-0.049292926 Hartree
98	C7 Ryd(3p)	0.006023131	1.262484263 Hartree
99	C7 Val(2p)	1.053859120	-0.059849403 Hartree
100	C7 Ryd(3p)	0.003050619	0.948237491 Hartree
101	C7 Ryd(3d)	0.001059871	2.612344916 Hartree
102	C7 Ryd(3d)	0.000759142	2.489829864 Hartree
103	C7 Ryd(3d)	0.000965284	2.343994538 Hartree
104	C7 Ryd(3d)	0.001184049	2.560118604 Hartree
105	C7 Ryd(3d)	0.000673368	2.336898883 Hartree
106	C8 Cor(1S)	1.999069461	-11.091876449 Hartree
107	C8 Val(2S)	0.946463591	-0.160315377 Hartree
108	C8 Ryd(3S)	0.000672691	1.503658234 Hartree
109	C8 Ryd(4S)	0.000020388	4.321123619 Hartree
110	C8 Val(2p)	1.148182339	-0.052204119 Hartree
111	C8 Ryd(3p)	0.004997152	1.310119763 Hartree
112	C8 Val(2p)	1.056385602	-0.027283354 Hartree
113	C8 Ryd(3p)	0.005026739	1.001760337 Hartree
114	C8 Val(2p)	1.016432369	-0.055167510 Hartree
115	C8 Ryd(3p)	0.002607365	0.985104520 Hartree
116	C8 Ryd(3d)	0.001025908	2.665476722 Hartree
117	C8 Ryd(3d)	0.000965696	2.368933565 Hartree
118	C8 Ryd(3d)	0.000824814	2.511252690 Hartree
119	C8 Ryd(3d)	0.001216212	2.577432884 Hartree
120	C8 Ryd(3d)	0.000634593	2.350862238 Hartree
121	H9 Val(1S)	0.766975916	0.185321744 Hartree
122	H9 Ryd(2S)	0.001167801	0.898120155 Hartree
123	H10 Val(1S)	0.765625907	0.187800244 Hartree
124	H10 Ryd(2S)	0.000472679	0.707669586 Hartree
125	H11 Val(1S)	0.765135548	0.187452985 Hartree
126	H11 Ryd(2S)	0.000458522	0.705161718 Hartree
127	H12 Val(1S)	0.763825960	0.193416737 Hartree
128	H12 Ryd(2S)	0.000484244	0.711887717 Hartree
129	H13 Val(1S)	0.739393229	0.221056378 Hartree
130	H13 Ryd(2S)	0.001096076	0.746344665 Hartree
131	O14 Cor(1S)	1.999781389	-20.274497637 Hartree
132	O14 Val(2S)	1.693734849	-1.123859609 Hartree
133	O14 Ryd(3S)	0.000301057	2.663434987 Hartree
134	O14 Ryd(4S)	0.000046433	3.463798471 Hartree
135	O14 Val(2p)	1.784944833	-0.390704177 Hartree
136	O14 Ryd(3p)	0.003358788	1.493914244 Hartree
137	O14 Val(2p)	1.584080809	-0.375351653 Hartree
138	O14 Ryd(3p)	0.000600963	1.557438135 Hartree
139	O14 Val(2p)	1.544929112	-0.343613226 Hartree
140	O14 Ryd(3p)	0.000756210	1.482715866 Hartree
141	O14 Ryd(3d)	0.003630699	2.255797571 Hartree
142	O14 Ryd(3d)	0.001660564	2.245350205 Hartree
143	O14 Ryd(3d)	0.005359272	2.670989793 Hartree
144	O14 Ryd(3d)	0.003731563	2.396035649 Hartree
145	O14 Ryd(3d)	0.004181522	2.206670295 Hartree
146	C15 Cor(1S)	1.998986696	-11.087923800 Hartree
147	C15 Val(2S)	0.886231549	-0.136381330 Hartree
148	C15 Ryd(3S)	0.001123044	1.256311989 Hartree
149	C15 Ryd(4S)	0.000040519	4.703378823 Hartree
150	C15 Val(2p)	1.045416649	-0.058564045 Hartree
151	C15 Ryd(3p)	0.004937720	1.186728575 Hartree
152	C15 Val(2p)	1.068301146	-0.052227456 Hartree
153	C15 Ryd(3p)	0.004627919	1.263640854 Hartree
154	C15 Val(2p)	1.084590741	-0.049645139 Hartree
155	C15 Ryd(3p)	0.004938894	1.267952220 Hartree
156	C15 Ryd(3d)	0.001017872	2.600674576 Hartree
157	C15 Ryd(3d)	0.000991961	2.552225600 Hartree
158	C15 Ryd(3d)	0.001009968	2.645386097 Hartree
159	C15 Ryd(3d)	0.000681020	2.390749217 Hartree
160	C15 Ryd(3d)	0.000993717	2.557470545 Hartree
161	C16 Cor(1S)	1.999023898	-11.079273363 Hartree
162	C16 Val(2S)	0.951657557	-0.156015480 Hartree
163	C16 Ryd(3S)	0.000839894	1.417800757 Hartree
164	C16 Ryd(4S)	0.000022119	4.420635775 Hartree
165	C16 Val(2p)	1.027478167	-0.041429822 Hartree
166	C16 Ryd(3p)	0.003268969	0.994162230 Hartree
167	C16 Val(2p)	1.133062699	-0.050265901 Hartree
168	C16 Ryd(3p)	0.005474440	1.226205396 Hartree
169	C16 Val(2p)	1.073636069	-0.025617127 Hartree
170	C16 Ryd(3p)	0.005707094	1.011495319 Hartree
171	C16 Ryd(3d)	0.000943659	2.542551801 Hartree
172	C16 Ryd(3d)	0.000806783	2.573681140 Hartree
173	C16 Ryd(3d)	0.001106634	2.572103628 Hartree
174	C16 Ryd(3d)	0.000850227	2.279630134 Hartree
175	C16 Ryd(3d)	0.000935418	2.529069538 Hartree
176	C17 Cor(1S)	1.999092850	-11.085976274 Hartree
177	C17 Val(2S)	0.957712036	-0.168488607 Hartree
178	C17 Ryd(3S)	0.000739492	1.431980136 Hartree
179	C17 Ryd(4S)	0.000020099	4.376828713 Hartree
180	C17 Val(2p)	1.037098829	-0.041888066 Hartree
181	C17 Ryd(3p)	0.003811403	0.925776543 Hartree
182	C17 Val(2p)	1.043068536	-0.030258034 Hartree
183	C17 Ryd(3p)	0.005160406	0.907509377 Hartree
184	C17 Val(2p)	1.163331496	-0.048057353 Hartree
185	C17 Ryd(3p)	0.005849326	1.280576102 Hartree
186	C17 Ryd(3d)	0.000774578	2.636171674 Hartree
187	C17 Ryd(3d)	0.000989576	2.433813102 Hartree
188	C17 Ryd(3d)	0.001035095	2.531455586 Hartree
189	C17 Ryd(3d)	0.000785640	2.348064934 Hartree
190	C17 Ryd(3d)	0.001149356	2.400727387 Hartree
191	C18 Cor(1S)	1.999084982	-11.088691953 Hartree
192	C18 Val(2S)	0.960028504	-0.173321636 Hartree
193	C18 Ryd(3S)	0.000638342	1.439024733 Hartree
194	C18 Ryd(4S)	0.000017380	4.358416330 Hartree
195	C18 Val(2p)	1.081546163	-0.054390566 Hartree
196	C18 Ryd(3p)	0.003774602	1.078787400 Hartree
197	C18 Val(2p)	1.087789018	-0.042196161 Hartree
198	C18 Ryd(3p)	0.004967587	1.046787701 Hartree
199	C18 Val(2p)	1.071987083	-0.030970208 Hartree
200	C18 Ryd(3p)	0.005675389	0.969647113 Hartree
201	C18 Ryd(3d)	0.001050121	2.490092327 Hartree
202	C18 Ryd(3d)	0.000985679	2.477633771 Hartree
203	C18 Ryd(3d)	0.001008348	2.588482853 Hartree
204	C18 Ryd(3d)	0.000727899	2.238175686 Hartree
205	C18 Ryd(3d)	0.000963777	2.525418786 Hartree
206	C19 Cor(1S)	1.999082051	-11.088593114 Hartree
207	C19 Val(2S)	0.955410174	-0.171103403 Hartree
208	C19 Ryd(3S)	0.000713482	1.433988026 Hartree
209	C19 Ryd(4S)	0.000018450	4.362702532 Hartree
210	C19 Val(2p)	1.039426492	-0.046068210 Hartree
211	C19 Ryd(3p)	0.003833252	0.918158249 Hartree
212	C19 Val(2p)	1.125672343	-0.051198393 Hartree
213	C19 Ryd(3p)	0.005068719	1.173520581 Hartree
214	C19 Val(2p)	1.085389505	-0.036206376 Hartree
215	C19 Ryd(3p)	0.006033520	1.003112639 Hartree
216	C19 Ryd(3d)	0.000912429	2.516798927 Hartree
217	C19 Ryd(3d)	0.000850083	2.541031135 Hartree
218	C19 Ryd(3d)	0.001181617	2.517417823 Hartree
219	C19 Ryd(3d)	0.000810821	2.242431964 Hartree
220	C19 Ryd(3d)	0.000941990	2.514168355 Hartree
221	C20 Cor(1S)	1.999019545	-11.088434575 Hartree
222	C20 Val(2S)	0.945923840	-0.163342377 Hartree
223	C20 Ryd(3S)	0.000760190	1.467011407 Hartree
224	C20 Ryd(4S)	0.000022073	4.389812667 Hartree
225	C20 Val(2p)	1.049854207	-0.056560050 Hartree
226	C20 Ryd(3p)	0.003519156	0.997748151 Hartree
227	C20 Val(2p)	1.050558030	-0.040699933 Hartree
228	C20 Ryd(3p)	0.004625812	0.910771327 Hartree
229	C20 Val(2p)	1.163304462	-0.057230174 Hartree
230	C20 Ryd(3p)	0.005765713	1.285203158 Hartree
231	C20 Ryd(3d)	0.000763075	2.659219696 Hartree
232	C20 Ryd(3d)	0.000982524	2.426657754 Hartree
233	C20 Ryd(3d)	0.000966067	2.559923167 Hartree
234	C20 Ryd(3d)	0.000793770	2.341105055 Hartree
235	C20 Ryd(3d)	0.001118625	2.437924267 Hartree
236	H21 Val(1S)	0.771665303	0.170586231 Hartree
237	H21 Ryd(2S)	0.000558000	0.742691776 Hartree
238	H22 Val(1S)	0.765783998	0.186347563 Hartree
239	H22 Ryd(2S)	0.000476775	0.705757533 Hartree
240	H23 Val(1S)	0.765562559	0.189255674 Hartree
241	H23 Ryd(2S)	0.000462419	0.707843659 Hartree
242	H24 Val(1S)	0.763584338	0.193738173 Hartree
243	H24 Ryd(2S)	0.000476653	0.711375268 Hartree
244	H25 Val(1S)	0.740254679	0.220172442 Hartree
245	H25 Ryd(2S)	0.001255824	0.777175954 Hartree
246	O26 Cor(1S)	1.999826732	-20.367722589 Hartree
247	O26 Val(2S)	1.684281383	-1.128285312 Hartree
248	O26 Ryd(3S)	0.000649223	1.902220314 Hartree
249	O26 Ryd(4S)	0.000033171	3.974376389 Hartree
250	O26 Val(2p)	1.583397985	-0.364876845 Hartree
251	O26 Ryd(3p)	0.001903539	1.519762049 Hartree
252	O26 Val(2p)	1.609882230	-0.392237993 Hartree
253	O26 Ryd(3p)	0.001589531	1.383546423 Hartree
254	O26 Val(2p)	1.880415782	-0.456598154 Hartree
255	O26 Ryd(3p)	0.002562445	1.375389748 Hartree
256	O26 Ryd(3d)	0.001754252	2.581449646 Hartree
257	O26 Ryd(3d)	0.001033867	2.477155763 Hartree
258	O26 Ryd(3d)	0.001660735	2.392198930 Hartree
259	O26 Ryd(3d)	0.002120248	2.592843720 Hartree
260	O26 Ryd(3d)	0.001100129	2.374367693 Hartree
261	H27 Val(1S)	0.512211383	0.297909038 Hartree
262	H27 Ryd(2S)	0.001151410	0.791838271 Hartree
263	H28 Val(1S)	0.789483870	0.144410436 Hartree
264	H28 Ryd(2S)	0.001339343	0.831066706 Hartree

Natural Hybrid Orbitals

Display Range		- / 264
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(25.66%)p2.89(74.20%)d0.01(0.14%)	1.044274678	-0.113373627 Hartree
2	BD(1)C2(C1) 2s(33.73%)p1.96(66.13%)d0.00(0.14%)	0.991931828	-0.095313023 Hartree
3	BD(1)C1(C15) 1s(28.41%)p2.52(71.47%)d0.00(0.12%)	0.978329779	-0.066578524 Hartree
4	BD(1)C15(C1) 15s(30.72%)p2.25(69.18%)d0.00(0.10%)	1.021587961	-0.104100010 Hartree
5	BD(1)C1(O26) 1s(20.82%)p3.79(78.83%)d0.02(0.35%)	0.679425863	0.014734656 Hartree
6	BD(1)O26(C1) 26s(30.77%)p2.25(69.09%)d0.00(0.14%)	1.332193470	-0.513530387 Hartree
7	BD(1)C1(H28) 1s(25.08%)p2.98(74.78%)d0.01(0.14%)	1.212835991	-0.156077587 Hartree
8	BD(1)H28(C1) 28s(100.00%)	0.789473721	0.146817257 Hartree
9	BD(1)C2(C3) 2s(35.62%)p1.80(64.26%)d0.00(0.13%)	0.968815068	-0.048555012 Hartree
10	BD(1)C3(C2) 3s(30.67%)p2.26(69.23%)d0.00(0.10%)	1.061433152	-0.106959514 Hartree
11	BD(1)C2(O14) 2s(30.52%)p2.27(69.29%)d0.01(0.18%)	0.682093348	0.122222856 Hartree
12	BD(1)O14(C2) 14s(43.24%)p1.30(56.33%)d0.01(0.43%)	1.320105074	-0.598778024 Hartree
13	BD(2)C2(O14) 2s(0.01%)p1.00(99.69%)d0.00(0.30%)	0.660758694	0.004714662 Hartree
14	BD(2)O14(C2) 14s(0.02%)p99.99(99.52%)d23.76(0.46%)	1.409470649	-0.280498787 Hartree
15	BD(1)C3(C4) 3s(34.28%)p1.91(65.64%)d0.00(0.08%)	1.024955250	-0.052772185 Hartree
16	BD(1)C4(C3) 4s(34.09%)p1.93(65.82%)d0.00(0.09%)	0.969480534	-0.006546291 Hartree
17	BD(1)C3(C8) 3s(34.99%)p1.86(64.92%)d0.00(0.08%)	1.016905175	-0.050843410 Hartree
18	BD(1)C8(C3) 8s(34.53%)p1.89(65.38%)d0.00(0.09%)	0.980298331	-0.018601793 Hartree
19	BD(2)C3(C8) 3s(0.00%)p1.00(99.96%)d0.00(0.03%)	1.067616332	-0.077737672 Hartree
20	BD(2)C8(C3) 8s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.961949347	-0.062057202 Hartree
21	BD(1)C4(C5) 4s(35.51%)p1.81(64.40%)d0.00(0.09%)	0.998841899	-0.026317726 Hartree
22	BD(1)C5(C4) 5s(35.21%)p1.84(64.70%)d0.00(0.09%)	0.995533706	-0.025139426 Hartree
23	BD(2)C4(C5) 4s(0.00%)p1.00(99.91%)d0.00(0.09%)	0.923644292	-0.044901500 Hartree
24	BD(2)C5(C4) 5s(0.00%)p1.00(99.92%)d0.00(0.08%)	1.009811934	-0.066783299 Hartree
25	BD(1)C4(H13) 4s(30.36%)p2.29(69.54%)d0.00(0.10%)	1.253792454	-0.152342018 Hartree
26	BD(1)H13(C4) 13s(100.00%)	0.739388631	0.222670206 Hartree
27	BD(1)C5(C6) 5s(34.91%)p1.86(65.00%)d0.00(0.09%)	0.996193746	-0.031797199 Hartree
28	BD(1)C6(C5) 6s(35.10%)p1.85(64.81%)d0.00(0.09%)	1.000179789	-0.034623368 Hartree
29	BD(1)C5(H12) 5s(29.83%)p2.35(70.07%)d0.00(0.10%)	1.230668836	-0.145744289 Hartree
30	BD(1)H12(C5) 12s(100.00%)	0.763824866	0.194188116 Hartree
31	BD(1)C6(C7) 6s(35.08%)p1.85(64.83%)d0.00(0.09%)	0.997115267	-0.032970436 Hartree
32	BD(1)C7(C6) 7s(35.14%)p1.84(64.78%)d0.00(0.09%)	0.998858965	-0.034913342 Hartree
33	BD(2)C6(C7) 6s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.957013578	-0.058877217 Hartree
34	BD(2)C7(C6) 7s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.015619516	-0.070504013 Hartree
35	BD(1)C6(H11) 6s(29.77%)p2.36(70.13%)d0.00(0.10%)	1.229187356	-0.150391327 Hartree
36	BD(1)H11(C6) 11s(100.00%)	0.765134628	0.188158329 Hartree
37	BD(1)C7(C8) 7s(35.05%)p1.85(64.86%)d0.00(0.09%)	0.989190065	-0.026877093 Hartree
38	BD(1)C8(C7) 8s(35.58%)p1.81(64.34%)d0.00(0.09%)	1.005324144	-0.037984808 Hartree
39	BD(1)C7(H10) 7s(29.76%)p2.36(70.13%)d0.00(0.10%)	1.228647410	-0.147841240 Hartree
40	BD(1)H10(C7) 10s(100.00%)	0.765624986	0.188506063 Hartree
41	BD(1)C8(H9) 8s(29.83%)p2.35(70.06%)d0.00(0.10%)	1.226680964	-0.149806845 Hartree
42	BD(1)H9(C8) 9s(100.00%)	0.766974309	0.186293347 Hartree
43	BD(1)C15(C16) 15s(34.09%)p1.93(65.83%)d0.00(0.09%)	1.020771194	-0.052632235 Hartree
44	BD(1)C16(C15) 16s(34.34%)p1.91(65.57%)d0.00(0.09%)	0.975608614	-0.010590108 Hartree
45	BD(1)C15(C20) 15s(35.13%)p1.84(64.79%)d0.00(0.08%)	1.015455704	-0.051636052 Hartree
46	BD(1)C20(C15) 20s(35.11%)p1.85(64.80%)d0.00(0.09%)	0.981615324	-0.020381523 Hartree
47	BD(2)C15(C20) 15s(0.01%)p1.00(99.94%)d0.00(0.05%)	1.031669511	-0.073248438 Hartree
48	BD(2)C20(C15) 20s(0.01%)p1.00(99.92%)d0.00(0.07%)	1.007083782	-0.073502492 Hartree
49	BD(1)C16(C17) 16s(35.31%)p1.83(64.60%)d0.00(0.09%)	1.000923651	-0.028883300 Hartree
50	BD(1)C17(C16) 17s(35.21%)p1.84(64.70%)d0.00(0.09%)	0.993141693	-0.023372664 Hartree
51	BD(2)C16(C17) 16s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.963575802	-0.054521602 Hartree
52	BD(2)C17(C16) 17s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.989142423	-0.061692895 Hartree
53	BD(1)C16(H25) 16s(30.30%)p2.30(69.60%)d0.00(0.10%)	1.252943696	-0.152489149 Hartree
54	BD(1)H25(C16) 25s(100.00%)	0.740250229	0.221767868 Hartree
55	BD(1)C17(C18) 17s(34.98%)p1.86(64.93%)d0.00(0.09%)	0.996828979	-0.031182443 Hartree
56	BD(1)C18(C17) 18s(35.09%)p1.85(64.82%)d0.00(0.09%)	0.999258459	-0.032816985 Hartree
57	BD(1)C17(H24) 17s(29.76%)p2.36(70.14%)d0.00(0.10%)	1.230691395	-0.145637309 Hartree
58	BD(1)H24(C17) 24s(100.00%)	0.763583342	0.194473747 Hartree
59	BD(1)C18(C19) 18s(35.06%)p1.85(64.85%)d0.00(0.09%)	0.995307462	-0.030690911 Hartree
60	BD(1)C19(C18) 19s(35.19%)p1.84(64.72%)d0.00(0.09%)	1.000281975	-0.034810979 Hartree
61	BD(2)C18(C19) 18s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.986645439	-0.063310373 Hartree
62	BD(2)C19(C18) 19s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.997635715	-0.067027275 Hartree
63	BD(1)C18(H23) 18s(29.79%)p2.35(70.11%)d0.00(0.10%)	1.228728053	-0.147368700 Hartree
64	BD(1)H23(C18) 23s(100.00%)	0.765561639	0.189961963 Hartree
65	BD(1)C19(C20) 19s(35.02%)p1.85(64.89%)d0.00(0.09%)	0.988203351	-0.026978540 Hartree
66	BD(1)C20(C19) 20s(35.52%)p1.81(64.39%)d0.00(0.09%)	1.005608343	-0.041894014 Hartree
67	BD(1)C19(H22) 19s(29.74%)p2.36(70.16%)d0.00(0.10%)	1.228357945	-0.149118920 Hartree
68	BD(1)H22(C19) 22s(100.00%)	0.765783107	0.187041878 Hartree
69	BD(1)C20(H21) 20s(29.31%)p2.41(70.59%)d0.00(0.10%)	1.222763153	-0.155140729 Hartree
70	BD(1)H21(C20) 21s(100.00%)	0.771663990	0.171429779 Hartree
71	BD(1)O26(H27) 26s(20.39%)p3.90(79.45%)d0.01(0.16%)	1.482037852	-0.500475035 Hartree
72	BD(1)H27(O26) 27s(100.00%)	0.512206177	0.300402801 Hartree
73	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998978450	-11.165259649 Hartree
74	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999246721	-11.195687373 Hartree
75	CR(1)C3 s(100.00%)	1.998924809	-11.085688165 Hartree
76	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999076122	-11.084248017 Hartree
77	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999090702	-11.084959769 Hartree
78	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999085621	-11.093464663 Hartree
79	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999095043	-11.087481232 Hartree
80	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999072251	-11.092331231 Hartree
81	CR(1)O14 s(100.00%)p0.00(0.00%)	1.999779734	-20.275865228 Hartree
82	CR(1)C15 s(100.00%)p0.00(0.00%)	1.998983092	-11.088211681 Hartree
83	CR(1)C16 s(100.00%)p0.00(0.00%)	1.999027757	-11.079772784 Hartree
84	CR(1)C17 s(100.00%)p0.00(0.00%)	1.999095591	-11.086436780 Hartree
85	CR(1)C18 s(100.00%)p0.00(0.00%)	1.999087678	-11.089179778 Hartree
86	CR(1)C19 s(100.00%)p0.00(0.00%)	1.999084885	-11.089064703 Hartree
87	CR(1)C20 s(100.00%)p0.00(0.00%)	1.999023547	-11.088930157 Hartree
88	CR(1)O26 s(100.00%)	1.999827258	-20.367960943 Hartree
89	LP(1)O14 s(56.64%)p0.76(43.29%)d0.00(0.07%)	1.979767391	-0.925715789 Hartree
90	LP(2)O14 s(0.05%)p99.99(99.71%)d4.89(0.24%)	1.916962787	-0.433491503 Hartree
91	LP(1)O26 s(48.80%)p1.05(51.14%)d0.00(0.06%)	1.984014135	-0.843015373 Hartree
92	LP(2)O26 s(0.01%)p1.00(99.89%)d0.00(0.10%)	1.969128537	-0.486175856 Hartree
93	RY*(1)C1 s(0.81%)p99.99(98.01%)d1.46(1.18%)	0.009025265	1.320325386 Hartree
94	RY*(2)C1 s(2.37%)p23.73(56.32%)d17.40(41.31%)	0.002432113	1.516901911 Hartree
95	RY*(3)C1 s(18.81%)p2.33(43.74%)d1.99(37.45%)	0.002027796	1.674234259 Hartree
96	RY*(4)C1 s(2.63%)p11.06(29.05%)d26.01(68.32%)	0.001415515	2.007985708 Hartree
97	RY*(5)C1 s(4.21%)p12.14(51.12%)d10.61(44.67%)	0.001097555	1.664529493 Hartree
98	RY*(6)C1 s(43.43%)p0.00(0.17%)d1.30(56.40%)	0.000563310	2.101987525 Hartree
99	RY*(7)C1 s(26.58%)p0.53(14.03%)d2.23(59.39%)	0.000355587	2.173625458 Hartree
100	RY*(8)C1 s(1.89%)p1.65(3.13%)d50.22(94.98%)	0.000110091	2.465753107 Hartree
101	RY*(9)C1 s(1.48%)p3.38(5.02%)d62.96(93.50%)	0.000032348	2.486670994 Hartree
102	RY*(10)C1 s(97.81%)p0.00(0.12%)d0.02(2.06%)	0.000027470	4.746326751 Hartree
103	RY*(1)C2 s(14.16%)p6.06(85.80%)d0.00(0.04%)	0.017714196	1.076044248 Hartree
104	RY*(2)C2 s(0.71%)p99.99(87.27%)d16.89(12.02%)	0.005455475	1.401828112 Hartree
105	RY*(3)C2 s(14.75%)p3.14(46.36%)d2.64(38.89%)	0.003747135	1.799243881 Hartree
106	RY*(4)C2 s(0.55%)p70.74(38.96%)d99.99(60.49%)	0.002817936	2.147092887 Hartree
107	RY*(5)C2 s(52.42%)p0.23(11.93%)d0.68(35.66%)	0.001650161	1.856114668 Hartree
108	RY*(6)C2 s(8.24%)p1.80(14.79%)d9.34(76.97%)	0.000658443	2.051136473 Hartree
109	RY*(7)C2 s(18.65%)p0.25(4.73%)d4.11(76.62%)	0.000164227	2.748258873 Hartree
110	RY*(8)C2 s(23.30%)p0.33(7.76%)d2.96(68.94%)	0.000144730	2.469182086 Hartree
111	RY*(9)C2 s(65.11%)p0.05(2.97%)d0.49(31.93%)	0.000067427	3.948089656 Hartree
112	RY*(10)C2 s(2.24%)p0.03(0.06%)d43.58(97.70%)	0.000019255	2.714463953 Hartree
113	RY*(1)C3 s(2.01%)p46.80(94.10%)d1.93(3.89%)	0.007021751	1.613301810 Hartree
114	RY*(2)C3 s(0.94%)p99.99(98.13%)d0.97(0.92%)	0.006319094	1.377808126 Hartree
115	RY*(3)C3 s(1.23%)p77.74(95.73%)d2.46(3.03%)	0.001048851	0.989021492 Hartree
116	RY*(4)C3 s(0.01%)p1.00(0.96%)d99.99(99.03%)	0.000876037	2.215951214 Hartree
117	RY*(5)C3 s(87.31%)p0.04(3.38%)d0.11(9.31%)	0.000582598	1.418129200 Hartree
118	RY*(6)C3 s(0.38%)p4.42(1.68%)d99.99(97.94%)	0.000166406	2.220943767 Hartree
119	RY*(7)C3 s(8.87%)p0.23(2.07%)d10.03(89.06%)	0.000138748	2.662899107 Hartree
120	RY*(8)C3 s(1.28%)p3.03(3.87%)d74.18(94.85%)	0.000070440	2.755095385 Hartree
121	RY*(9)C3 s(96.51%)p0.00(0.28%)d0.03(3.21%)	0.000031237	4.434311196 Hartree
122	RY*(10)C3 s(1.50%)p0.03(0.04%)d65.49(98.46%)	0.000014578	2.750885178 Hartree
123	RY*(1)C4 s(0.16%)p99.99(97.16%)d16.61(2.68%)	0.007094211	1.453003599 Hartree
124	RY*(2)C4 s(0.50%)p99.99(98.36%)d2.26(1.13%)	0.004391165	0.996920619 Hartree
125	RY*(3)C4 s(0.01%)p99.99(30.70%)d99.99(69.29%)	0.000970787	1.818680903 Hartree
126	RY*(4)C4 s(0.21%)p99.99(64.66%)d99.99(35.13%)	0.000513111	1.315989998 Hartree
127	RY*(5)C4 s(93.69%)p0.01(0.53%)d0.06(5.78%)	0.000271360	1.406813578 Hartree
128	RY*(6)C4 s(1.33%)p0.56(0.74%)d73.72(97.93%)	0.000104740	2.727495271 Hartree
129	RY*(7)C4 s(1.93%)p1.54(2.97%)d49.37(95.11%)	0.000031125	2.533645862 Hartree
130	RY*(8)C4 s(1.66%)p1.47(2.45%)d57.79(95.89%)	0.000006456	2.449600107 Hartree
131	RY*(9)C4 s(99.81%)p0.00(0.06%)d0.00(0.13%)	0.000015221	4.456137583 Hartree
132	RY*(10)C4 s(0.74%)p3.62(2.69%)d99.99(96.56%)	0.000006903	2.352757724 Hartree
133	RY*(1)C5 s(0.79%)p99.99(94.98%)d5.35(4.23%)	0.006109759	1.473402006 Hartree
134	RY*(2)C5 s(0.13%)p99.99(99.50%)d2.84(0.37%)	0.003549932	0.892827568 Hartree
135	RY*(3)C5 s(0.05%)p71.78(3.55%)d99.99(96.40%)	0.000734519	2.193716119 Hartree
136	RY*(4)C5 s(0.15%)p99.99(90.43%)d62.68(9.42%)	0.000533562	0.950883086 Hartree
137	RY*(5)C5 s(94.58%)p0.00(0.46%)d0.05(4.96%)	0.000252803	1.397335790 Hartree
138	RY*(6)C5 s(0.16%)p3.00(0.47%)d99.99(99.37%)	0.000122335	2.709067033 Hartree
139	RY*(7)C5 s(0.17%)p13.59(2.26%)d99.99(97.58%)	0.000011265	2.377325667 Hartree
140	RY*(8)C5 s(99.81%)p0.00(0.08%)d0.00(0.11%)	0.000013810	4.441651282 Hartree
141	RY*(9)C5 s(3.83%)p1.18(4.51%)d23.94(91.66%)	0.000004693	2.559422457 Hartree
142	RY*(10)C5 s(0.39%)p10.49(4.06%)d99.99(95.55%)	0.000004346	2.254243387 Hartree
143	RY*(1)C6 s(0.97%)p97.98(94.70%)d4.49(4.34%)	0.006029461	1.466684617 Hartree
144	RY*(2)C6 s(0.00%)p1.00(99.68%)d0.00(0.32%)	0.003444086	0.879645137 Hartree
145	RY*(3)C6 s(0.00%)p1.00(1.79%)d54.93(98.21%)	0.000896845	2.209788898 Hartree
146	RY*(4)C6 s(0.01%)p1.00(93.03%)d0.07(6.96%)	0.000570760	0.914396848 Hartree
147	RY*(5)C6 s(93.05%)p0.00(0.27%)d0.07(6.69%)	0.000182388	1.469283967 Hartree
148	RY*(6)C6 s(0.33%)p1.28(0.42%)d99.99(99.24%)	0.000118714	2.699865616 Hartree
149	RY*(7)C6 s(1.29%)p2.48(3.20%)d74.06(95.51%)	0.000003937	2.303632822 Hartree
150	RY*(8)C6 s(4.42%)p1.05(4.64%)d20.60(90.94%)	0.000004074	2.486368895 Hartree
151	RY*(9)C6 s(99.88%)p0.00(0.10%)d0.00(0.02%)	0.000009709	4.359823211 Hartree
152	RY*(10)C6 s(0.11%)p22.64(2.47%)d99.99(97.42%)	0.000012333	2.374933995 Hartree
153	RY*(1)C7 s(0.94%)p99.99(95.12%)d4.21(3.94%)	0.006429563	1.466505725 Hartree
154	RY*(2)C7 s(0.20%)p99.99(99.42%)d1.86(0.37%)	0.003658193	0.890702275 Hartree
155	RY*(3)C7 s(0.01%)p1.00(4.15%)d23.11(95.84%)	0.000753833	2.184015408 Hartree
156	RY*(4)C7 s(0.00%)p1.00(90.68%)d0.10(9.32%)	0.000646533	0.949710355 Hartree
157	RY*(5)C7 s(94.59%)p0.01(0.51%)d0.05(4.90%)	0.000278779	1.388149755 Hartree
158	RY*(6)C7 s(1.48%)p0.36(0.52%)d66.43(98.00%)	0.000113396	2.699208283 Hartree
159	RY*(7)C7 s(99.68%)p0.00(0.10%)d0.00(0.23%)	0.000010847	4.431688713 Hartree
160	RY*(8)C7 s(0.19%)p18.22(3.54%)d99.99(96.27%)	0.000007299	2.273543876 Hartree
161	RY*(9)C7 s(2.72%)p1.48(4.03%)d34.32(93.25%)	0.000006138	2.589768085 Hartree
162	RY*(10)C7 s(0.25%)p9.15(2.24%)d99.99(97.51%)	0.000007942	2.355472741 Hartree
163	RY*(1)C8 s(0.44%)p99.99(95.88%)d8.44(3.69%)	0.005757039	1.510415160 Hartree
164	RY*(2)C8 s(0.18%)p99.99(99.31%)d2.87(0.51%)	0.003306714	1.010037803 Hartree
165	RY*(3)C8 s(0.07%)p99.99(21.17%)d99.99(78.76%)	0.001043098	1.942620015 Hartree
166	RY*(4)C8 s(0.30%)p99.99(75.25%)d80.16(24.44%)	0.000644433	1.185297762 Hartree
167	RY*(5)C8 s(94.96%)p0.00(0.40%)d0.05(4.64%)	0.000261610	1.453674999 Hartree
168	RY*(6)C8 s(0.18%)p4.24(0.75%)d99.99(99.07%)	0.000108959	2.746268335 Hartree
169	RY*(7)C8 s(2.44%)p1.39(3.39%)d38.66(94.17%)	0.000041098	2.496257719 Hartree
170	RY*(8)C8 s(1.79%)p1.16(2.07%)d53.56(96.13%)	0.000009266	2.488105423 Hartree
171	RY*(9)C8 s(99.54%)p0.00(0.02%)d0.00(0.44%)	0.000013223	4.408775929 Hartree
172	RY*(10)C8 s(0.17%)p12.29(2.04%)d99.99(97.79%)	0.000014442	2.328206500 Hartree
173	RY*(1)H9 s(100.00%)	0.001169408	0.897148552 Hartree
174	RY*(1)H10 s(100.00%)	0.000473600	0.706963767 Hartree
175	RY*(1)H11 s(100.00%)	0.000459442	0.704456374 Hartree
176	RY*(1)H12 s(100.00%)	0.000485338	0.711116338 Hartree
177	RY*(1)H13 s(100.00%)	0.001100674	0.744730837 Hartree
178	RY*(1)O14 s(0.26%)p99.99(97.57%)d8.28(2.17%)	0.004084002	1.610160328 Hartree
179	RY*(2)O14 s(11.91%)p6.36(75.77%)d1.03(12.32%)	0.000357002	1.767859194 Hartree
180	RY*(3)O14 s(52.23%)p0.44(23.20%)d0.47(24.58%)	0.000325667	2.276058865 Hartree
181	RY*(4)O14 s(25.25%)p2.13(53.86%)d0.83(20.89%)	0.000095285	1.573984211 Hartree
182	RY*(5)O14 s(5.61%)p1.82(10.21%)d14.99(84.18%)	0.000074819	2.269157678 Hartree
183	RY*(6)O14 s(27.82%)p0.90(25.08%)d1.69(47.10%)	0.000049706	2.846403935 Hartree
184	RY*(7)O14 s(17.06%)p0.33(5.60%)d4.53(77.34%)	0.000009194	2.502648595 Hartree
185	RY*(8)O14 s(57.40%)p0.08(4.62%)d0.66(37.98%)	0.000006323	3.168401280 Hartree
186	RY*(9)O14 s(1.67%)p1.73(2.87%)d57.33(95.46%)	0.000003553	2.203538267 Hartree
187	RY*(10)O14 s(0.84%)p2.83(2.37%)d99.99(96.79%)	0.000006877	2.224255891 Hartree
188	RY*(1)C15 s(2.49%)p37.64(93.54%)d1.60(3.97%)	0.006818814	1.509519311 Hartree
189	RY*(2)C15 s(0.13%)p99.99(97.49%)d17.58(2.37%)	0.004112532	1.367586691 Hartree
190	RY*(3)C15 s(8.38%)p10.76(90.20%)d0.17(1.42%)	0.002371484	1.023546097 Hartree
191	RY*(4)C15 s(0.11%)p0.37(0.04%)d99.99(99.85%)	0.000953370	2.254183704 Hartree
192	RY*(5)C15 s(83.29%)p0.10(8.32%)d0.10(8.39%)	0.000627164	1.344053161 Hartree
193	RY*(6)C15 s(3.70%)p1.03(3.80%)d25.03(92.51%)	0.000247122	2.657689047 Hartree
194	RY*(7)C15 s(2.34%)p0.90(2.12%)d40.84(95.54%)	0.000167669	2.292645009 Hartree
195	RY*(8)C15 s(1.60%)p2.84(4.54%)d58.76(93.86%)	0.000071147	2.655317840 Hartree
196	RY*(9)C15 s(97.91%)p0.00(0.12%)d0.02(1.97%)	0.000029230	4.664197129 Hartree
197	RY*(10)C15 s(0.12%)p0.79(0.09%)d99.99(99.79%)	0.000023422	2.640867151 Hartree
198	RY*(1)C16 s(0.02%)p99.99(96.93%)d99.99(3.05%)	0.006563929	1.457999849 Hartree
199	RY*(2)C16 s(1.03%)p95.17(97.71%)d1.23(1.26%)	0.004198027	0.988177632 Hartree
200	RY*(3)C16 s(0.63%)p72.66(45.60%)d85.67(53.77%)	0.000920099	1.611216760 Hartree
201	RY*(4)C16 s(0.24%)p99.99(50.01%)d99.99(49.75%)	0.000612056	1.550134264 Hartree
202	RY*(5)C16 s(94.87%)p0.02(1.87%)d0.03(3.26%)	0.000272920	1.351673165 Hartree
203	RY*(6)C16 s(1.54%)p0.66(1.02%)d63.32(97.44%)	0.000097561	2.712249732 Hartree
204	RY*(7)C16 s(14.55%)p0.21(3.11%)d5.66(82.34%)	0.000029640	2.763096543 Hartree
205	RY*(8)C16 s(86.17%)p0.00(0.29%)d0.16(13.54%)	0.000012422	4.310259519 Hartree
206	RY*(9)C16 s(0.43%)p3.05(1.31%)d99.99(98.27%)	0.000013963	2.438434261 Hartree
207	RY*(10)C16 s(0.57%)p4.27(2.46%)d99.99(96.97%)	0.000013489	2.357749242 Hartree
208	RY*(1)C17 s(0.91%)p99.99(94.98%)d4.50(4.11%)	0.006259769	1.470933112 Hartree
209	RY*(2)C17 s(0.16%)p99.99(99.49%)d2.14(0.35%)	0.003676725	0.891372319 Hartree
210	RY*(3)C17 s(0.02%)p6.85(0.11%)d99.99(99.87%)	0.000809056	2.242442432 Hartree
211	RY*(4)C17 s(0.11%)p99.99(94.37%)d48.70(5.51%)	0.000569411	0.899639789 Hartree
212	RY*(5)C17 s(94.33%)p0.01(0.56%)d0.05(5.10%)	0.000253552	1.403374004 Hartree
213	RY*(6)C17 s(0.84%)p0.60(0.50%)d99.99(98.66%)	0.000117243	2.695670045 Hartree
214	RY*(7)C17 s(0.10%)p31.44(3.09%)d99.99(96.82%)	0.000007890	2.281645263 Hartree
215	RY*(8)C17 s(99.91%)p0.00(0.08%)d0.00(0.00%)	0.000012202	4.435853472 Hartree
216	RY*(9)C17 s(2.46%)p0.91(2.25%)d38.78(95.30%)	0.000006693	2.630434291 Hartree
217	RY*(10)C17 s(1.21%)p4.05(4.88%)d77.88(93.92%)	0.000006096	2.295192584 Hartree
218	RY*(1)C18 s(0.97%)p97.38(94.75%)d4.40(4.28%)	0.006008302	1.466856918 Hartree
219	RY*(2)C18 s(0.00%)p1.00(99.66%)d0.00(0.34%)	0.003420469	0.882692637 Hartree
220	RY*(3)C18 s(0.00%)p1.00(3.62%)d26.65(96.38%)	0.000837780	2.188358331 Hartree
221	RY*(4)C18 s(0.02%)p99.99(91.38%)d99.99(8.60%)	0.000618764	0.940883385 Hartree
222	RY*(5)C18 s(93.08%)p0.00(0.28%)d0.07(6.63%)	0.000184684	1.456453841 Hartree
223	RY*(6)C18 s(0.38%)p1.19(0.45%)d99.99(99.18%)	0.000117861	2.700545708 Hartree
224	RY*(7)C18 s(99.89%)p0.00(0.10%)d0.00(0.01%)	0.000010208	4.379233756 Hartree
225	RY*(8)C18 s(0.08%)p15.58(1.26%)d99.99(98.65%)	0.000015150	2.485706632 Hartree
226	RY*(9)C18 s(0.70%)p6.89(4.79%)d99.99(94.51%)	0.000000664	2.118694152 Hartree
227	RY*(10)C18 s(4.93%)p0.81(4.02%)d18.45(91.05%)	0.000003897	2.566837563 Hartree
228	RY*(1)C19 s(0.82%)p99.99(95.12%)d4.97(4.06%)	0.006256059	1.463248041 Hartree
229	RY*(2)C19 s(0.10%)p99.99(99.54%)d3.68(0.36%)	0.003657878	0.882781464 Hartree
230	RY*(3)C19 s(0.01%)p99.99(13.74%)d99.99(86.25%)	0.000853299	2.050017973 Hartree
231	RY*(4)C19 s(0.12%)p99.99(81.20%)d99.99(18.69%)	0.000640703	1.081641643 Hartree
232	RY*(5)C19 s(93.38%)p0.00(0.40%)d0.07(6.23%)	0.000229609	1.435933104 Hartree
233	RY*(6)C19 s(1.67%)p0.30(0.49%)d58.62(97.84%)	0.000112063	2.691598853 Hartree
234	RY*(7)C19 s(0.92%)p3.64(3.34%)d99.99(95.74%)	0.000004651	2.306772296 Hartree
235	RY*(8)C19 s(2.62%)p1.71(4.47%)d35.50(92.91%)	0.000008794	2.458732491 Hartree
236	RY*(9)C19 s(99.76%)p0.00(0.10%)d0.00(0.14%)	0.000010603	4.396673605 Hartree
237	RY*(10)C19 s(0.67%)p2.85(1.90%)d99.99(97.43%)	0.000007399	2.429761681 Hartree
238	RY*(1)C20 s(0.59%)p99.99(95.68%)d6.27(3.72%)	0.006346383	1.473768397 Hartree
239	RY*(2)C20 s(0.16%)p99.99(99.06%)d4.85(0.78%)	0.003341284	0.932109281 Hartree
240	RY*(3)C20 s(0.01%)p1.00(42.91%)d1.33(57.08%)	0.001014309	1.649721598 Hartree
241	RY*(4)C20 s(0.11%)p99.99(54.86%)d99.99(45.03%)	0.000752584	1.498976234 Hartree
242	RY*(5)C20 s(94.43%)p0.00(0.33%)d0.06(5.24%)	0.000264080	1.435478261 Hartree
243	RY*(6)C20 s(0.01%)p1.00(0.93%)d99.99(99.06%)	0.000101480	2.713534290 Hartree
244	RY*(7)C20 s(0.21%)p9.61(1.98%)d99.99(97.82%)	0.000015929	2.283356045 Hartree
245	RY*(8)C20 s(99.92%)p0.00(0.07%)d0.00(0.01%)	0.000013697	4.469862555 Hartree
246	RY*(9)C20 s(2.08%)p0.67(1.40%)d46.47(96.52%)	0.000014196	2.657268416 Hartree
247	RY*(10)C20 s(2.54%)p1.21(3.07%)d37.16(94.39%)	0.000018998	2.334883379 Hartree
248	RY*(1)H21 s(100.00%)	0.000559313	0.741848228 Hartree
249	RY*(1)H22 s(100.00%)	0.000477667	0.705063218 Hartree
250	RY*(1)H23 s(100.00%)	0.000463339	0.707137370 Hartree
251	RY*(1)H24 s(100.00%)	0.000477650	0.710639693 Hartree
252	RY*(1)H25 s(100.00%)	0.001260275	0.775580528 Hartree
253	RY*(1)O26 s(3.60%)p26.27(94.64%)d0.49(1.76%)	0.002562812	1.362250376 Hartree
254	RY*(2)O26 s(5.79%)p15.36(88.92%)d0.91(5.29%)	0.001951950	1.496510711 Hartree
255	RY*(3)O26 s(54.29%)p0.75(40.85%)d0.09(4.86%)	0.000369253	1.946660397 Hartree
256	RY*(4)O26 s(18.13%)p2.64(47.95%)d1.87(33.92%)	0.000065047	1.834329814 Hartree
257	RY*(5)O26 s(99.31%)p0.00(0.39%)d0.00(0.30%)	0.000007592	4.038411798 Hartree
258	RY*(6)O26 s(2.77%)p1.02(2.83%)d34.09(94.40%)	0.000008650	2.519383318 Hartree
259	RY*(7)O26 s(3.20%)p3.62(11.60%)d26.61(85.20%)	0.000013995	2.349300975 Hartree
260	RY*(8)O26 s(0.33%)p11.79(3.85%)d99.99(95.82%)	0.000007038	2.363248629 Hartree
261	RY*(9)O26 s(11.41%)p0.80(9.10%)d6.97(79.49%)	0.000010855	2.341895431 Hartree
262	RY*(10)O26 s(1.21%)p0.24(0.29%)d81.54(98.50%)	0.000012809	2.322755926 Hartree
263	RY*(1)H27 s(100.00%)	0.001156616	0.789344508 Hartree
264	RY*(1)H28 s(100.00%)	0.001349492	0.828659886 Hartree

Natural Bond Orbitals

Display Range		- / 264
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	288, 289	1.976645308	-0.835643449 Hartree
2	BD(1)C1-C15	290, 291	1.971264707	-0.838337551 Hartree
3	BD(1)C1-O26	292, 293	1.991235515	-1.060033238 Hartree
4	BD(1)C1-H28	294, 295	1.979109225	-0.702094182 Hartree
5	BD(1)C2-C3	296, 297	1.980898584	-0.870212189 Hartree
6	BD(1)C2-O14	298, 299	1.995443024	-1.357259407 Hartree
7	BD(2)C2-O14	300, 301	1.980568563	-0.498358086 Hartree
8	BD(1)C3-C4	302, 303	1.975130502	-0.908574084 Hartree
9	BD(1)C3-C8	304, 305	1.976765426	-0.920622794 Hartree
10	BD(2)C3-C8	306, 307	1.659797364	-0.311500938 Hartree
11	BD(1)C4-C5	308, 309	1.981462794	-0.921330981 Hartree
12	BD(2)C4-C5	310, 311	1.646053354	-0.302561945 Hartree
13	BD(1)C4-H13	312, 313	1.982340465	-0.697539579 Hartree
14	BD(1)C5-C6	314, 315	1.982105468	-0.919091952 Hartree
15	BD(1)C5-H12	316, 317	1.984458400	-0.703290941 Hartree
16	BD(1)C6-C7	318, 319	1.982001865	-0.921779501 Hartree
17	BD(2)C6-C7	320, 321	1.652406214	-0.307734794 Hartree
18	BD(1)C6-H11	322, 323	1.984728793	-0.710110484 Hartree
19	BD(1)C7-C8	324, 325	1.980873729	-0.922902729 Hartree
20	BD(1)C7-H10	326, 327	1.984513904	-0.706402250 Hartree
21	BD(1)C8-H9	328, 329	1.982475814	-0.716556829 Hartree
22	BD(1)C15-C16	330, 331	1.974581751	-0.912752786 Hartree
23	BD(1)C15-C20	332, 333	1.976586878	-0.924948295 Hartree
24	BD(2)C15-C20	334, 335	1.680191149	-0.318295224 Hartree
25	BD(1)C16-C17	336, 337	1.980865702	-0.918411082 Hartree
26	BD(2)C16-C17	338, 339	1.652362346	-0.303729607 Hartree
27	BD(1)C16-H25	340, 341	1.982425000	-0.697673501 Hartree
28	BD(1)C17-C18	342, 343	1.982065286	-0.917380007 Hartree
29	BD(1)C17-H24	344, 345	1.984522751	-0.703461272 Hartree
30	BD(1)C18-C19	346, 347	1.981690867	-0.920416680 Hartree
31	BD(2)C18-C19	348, 349	1.664029038	-0.309179248 Hartree
32	BD(1)C18-H23	350, 351	1.984634347	-0.707020525 Hartree
33	BD(1)C19-C20	352, 353	1.980508879	-0.921998943 Hartree
34	BD(1)C19-H22	354, 355	1.984524263	-0.708140842 Hartree
35	BD(1)C20-H21	356, 357	1.983771753	-0.712580413 Hartree
36	BD(1)O26-H27	358, 359	1.989301738	-0.915009334 Hartree
37	CR(1)C1	360	1.998978450	-11.165259649 Hartree
38	CR(1)C2	361	1.999246721	-11.195687373 Hartree
39	CR(1)C3	362	1.998924809	-11.085688165 Hartree
40	CR(1)C4	363	1.999076122	-11.084248017 Hartree
41	CR(1)C5	364	1.999090702	-11.084959769 Hartree
42	CR(1)C6	365	1.999085621	-11.093464663 Hartree
43	CR(1)C7	366	1.999095043	-11.087481232 Hartree
44	CR(1)C8	367	1.999072251	-11.092331231 Hartree
45	CR(1)O14	368	1.999779733	-20.275865217 Hartree
46	CR(1)C15	369	1.998983092	-11.088211681 Hartree
47	CR(1)C16	370	1.999027757	-11.079772784 Hartree
48	CR(1)C17	371	1.999095591	-11.086436780 Hartree
49	CR(1)C18	372	1.999087678	-11.089179778 Hartree
50	CR(1)C19	373	1.999084885	-11.089064703 Hartree
51	CR(1)C20	374	1.999023547	-11.088930157 Hartree
52	CR(1)O26	375	1.999827258	-20.367960943 Hartree
53	LP(1)O14	376	1.979767390	-0.925715789 Hartree
54	LP(2)O14	377	1.916962787	-0.433491503 Hartree
55	LP(1)O26	378	1.984014134	-0.843015372 Hartree
56	LP(2)O26	379	1.969128537	-0.486175856 Hartree
57	RY*(1)C1	380	0.009025265	1.320325386 Hartree
58	RY*(2)C1	381	0.002432113	1.516901911 Hartree
59	RY*(3)C1	382	0.002027796	1.674234259 Hartree
60	RY*(4)C1	383	0.001415515	2.007985708 Hartree
61	RY*(5)C1	384	0.001097555	1.664529493 Hartree
62	RY*(6)C1	385	0.000563310	2.101987525 Hartree
63	RY*(7)C1	386	0.000355587	2.173625458 Hartree
64	RY*(8)C1	387	0.000110091	2.465753107 Hartree
65	RY*(9)C1	388	0.000032348	2.486670994 Hartree
66	RY*(10)C1	389	0.000027470	4.746326751 Hartree
67	RY*(1)C2	390	0.017714196	1.076044248 Hartree
68	RY*(2)C2	391	0.005455475	1.401828112 Hartree
69	RY*(3)C2	392	0.003747135	1.799243881 Hartree
70	RY*(4)C2	393	0.002817936	2.147092887 Hartree
71	RY*(5)C2	394	0.001650161	1.856114668 Hartree
72	RY*(6)C2	395	0.000658443	2.051136473 Hartree
73	RY*(7)C2	396	0.000164227	2.748258873 Hartree
74	RY*(8)C2	397	0.000144730	2.469182086 Hartree
75	RY*(9)C2	398	0.000067427	3.948089656 Hartree
76	RY*(10)C2	399	0.000019255	2.714463953 Hartree
77	RY*(1)C3	400	0.007021751	1.613301810 Hartree
78	RY*(2)C3	401	0.006319094	1.377808126 Hartree
79	RY*(3)C3	402	0.001048851	0.989021492 Hartree
80	RY*(4)C3	403	0.000876037	2.215951214 Hartree
81	RY*(5)C3	404	0.000582598	1.418129200 Hartree
82	RY*(6)C3	405	0.000166406	2.220943767 Hartree
83	RY*(7)C3	406	0.000138748	2.662899107 Hartree
84	RY*(8)C3	407	0.000070440	2.755095385 Hartree
85	RY*(9)C3	408	0.000031237	4.434311196 Hartree
86	RY*(10)C3	409	0.000014578	2.750885178 Hartree
87	RY*(1)C4	410	0.007094211	1.453003599 Hartree
88	RY*(2)C4	411	0.004391165	0.996920619 Hartree
89	RY*(3)C4	412	0.000970787	1.818680903 Hartree
90	RY*(4)C4	413	0.000513111	1.315989998 Hartree
91	RY*(5)C4	414	0.000271360	1.406813578 Hartree
92	RY*(6)C4	415	0.000104740	2.727495271 Hartree
93	RY*(7)C4	416	0.000031125	2.533645862 Hartree
94	RY*(8)C4	417	0.000006456	2.449600107 Hartree
95	RY*(9)C4	418	0.000015221	4.456137583 Hartree
96	RY*(10)C4	419	0.000006903	2.352757724 Hartree
97	RY*(1)C5	420	0.006109759	1.473402006 Hartree
98	RY*(2)C5	421	0.003549932	0.892827568 Hartree
99	RY*(3)C5	422	0.000734519	2.193716119 Hartree
100	RY*(4)C5	423	0.000533562	0.950883086 Hartree
101	RY*(5)C5	424	0.000252803	1.397335790 Hartree
102	RY*(6)C5	425	0.000122335	2.709067033 Hartree
103	RY*(7)C5	426	0.000011265	2.377325667 Hartree
104	RY*(8)C5	427	0.000013810	4.441651282 Hartree
105	RY*(9)C5	428	0.000004693	2.559422457 Hartree
106	RY*(10)C5	429	0.000004346	2.254243387 Hartree
107	RY*(1)C6	430	0.006029461	1.466684617 Hartree
108	RY*(2)C6	431	0.003444086	0.879645137 Hartree
109	RY*(3)C6	432	0.000896845	2.209788898 Hartree
110	RY*(4)C6	433	0.000570760	0.914396848 Hartree
111	RY*(5)C6	434	0.000182388	1.469283967 Hartree
112	RY*(6)C6	435	0.000118714	2.699865616 Hartree
113	RY*(7)C6	436	0.000003937	2.303632822 Hartree
114	RY*(8)C6	437	0.000004074	2.486368895 Hartree
115	RY*(9)C6	438	0.000009709	4.359823211 Hartree
116	RY*(10)C6	439	0.000012333	2.374933995 Hartree
117	RY*(1)C7	440	0.006429563	1.466505725 Hartree
118	RY*(2)C7	441	0.003658193	0.890702275 Hartree
119	RY*(3)C7	442	0.000753833	2.184015408 Hartree
120	RY*(4)C7	443	0.000646533	0.949710355 Hartree
121	RY*(5)C7	444	0.000278779	1.388149755 Hartree
122	RY*(6)C7	445	0.000113396	2.699208283 Hartree
123	RY*(7)C7	446	0.000010847	4.431688713 Hartree
124	RY*(8)C7	447	0.000007299	2.273543876 Hartree
125	RY*(9)C7	448	0.000006138	2.589768085 Hartree
126	RY*(10)C7	449	0.000007942	2.355472741 Hartree
127	RY*(1)C8	450	0.005757039	1.510415160 Hartree
128	RY*(2)C8	451	0.003306714	1.010037803 Hartree
129	RY*(3)C8	452	0.001043098	1.942620015 Hartree
130	RY*(4)C8	453	0.000644433	1.185297762 Hartree
131	RY*(5)C8	454	0.000261610	1.453674999 Hartree
132	RY*(6)C8	455	0.000108959	2.746268335 Hartree
133	RY*(7)C8	456	0.000041098	2.496257719 Hartree
134	RY*(8)C8	457	0.000009266	2.488105423 Hartree
135	RY*(9)C8	458	0.000013223	4.408775929 Hartree
136	RY*(10)C8	459	0.000014442	2.328206500 Hartree
137	RY*(1)H9	460	0.001169408	0.897148552 Hartree
138	RY*(1)H10	461	0.000473600	0.706963767 Hartree
139	RY*(1)H11	462	0.000459442	0.704456374 Hartree
140	RY*(1)H12	463	0.000485338	0.711116338 Hartree
141	RY*(1)H13	464	0.001100674	0.744730837 Hartree
142	RY*(1)O14	465	0.004084002	1.610160328 Hartree
143	RY*(2)O14	466	0.000357002	1.767859194 Hartree
144	RY*(3)O14	467	0.000325667	2.276058865 Hartree
145	RY*(4)O14	468	0.000095285	1.573984211 Hartree
146	RY*(5)O14	469	0.000074819	2.269157678 Hartree
147	RY*(6)O14	470	0.000049706	2.846403935 Hartree
148	RY*(7)O14	471	0.000009194	2.502648595 Hartree
149	RY*(8)O14	472	0.000006323	3.168401280 Hartree
150	RY*(9)O14	473	0.000003553	2.203538267 Hartree
151	RY*(10)O14	474	0.000006877	2.224255891 Hartree
152	RY*(1)C15	475	0.006818814	1.509519311 Hartree
153	RY*(2)C15	476	0.004112532	1.367586691 Hartree
154	RY*(3)C15	477	0.002371484	1.023546097 Hartree
155	RY*(4)C15	478	0.000953370	2.254183704 Hartree
156	RY*(5)C15	479	0.000627164	1.344053161 Hartree
157	RY*(6)C15	480	0.000247122	2.657689047 Hartree
158	RY*(7)C15	481	0.000167669	2.292645009 Hartree
159	RY*(8)C15	482	0.000071147	2.655317840 Hartree
160	RY*(9)C15	483	0.000029230	4.664197129 Hartree
161	RY*(10)C15	484	0.000023422	2.640867151 Hartree
162	RY*(1)C16	485	0.006563929	1.457999849 Hartree
163	RY*(2)C16	486	0.004198027	0.988177632 Hartree
164	RY*(3)C16	487	0.000920099	1.611216760 Hartree
165	RY*(4)C16	488	0.000612056	1.550134264 Hartree
166	RY*(5)C16	489	0.000272920	1.351673165 Hartree
167	RY*(6)C16	490	0.000097561	2.712249732 Hartree
168	RY*(7)C16	491	0.000029640	2.763096543 Hartree
169	RY*(8)C16	492	0.000012422	4.310259519 Hartree
170	RY*(9)C16	493	0.000013963	2.438434261 Hartree
171	RY*(10)C16	494	0.000013489	2.357749242 Hartree
172	RY*(1)C17	495	0.006259769	1.470933112 Hartree
173	RY*(2)C17	496	0.003676725	0.891372319 Hartree
174	RY*(3)C17	497	0.000809056	2.242442432 Hartree
175	RY*(4)C17	498	0.000569411	0.899639789 Hartree
176	RY*(5)C17	499	0.000253552	1.403374004 Hartree
177	RY*(6)C17	500	0.000117243	2.695670045 Hartree
178	RY*(7)C17	501	0.000007890	2.281645263 Hartree
179	RY*(8)C17	502	0.000012202	4.435853472 Hartree
180	RY*(9)C17	503	0.000006693	2.630434291 Hartree
181	RY*(10)C17	504	0.000006096	2.295192584 Hartree
182	RY*(1)C18	505	0.006008302	1.466856918 Hartree
183	RY*(2)C18	506	0.003420469	0.882692637 Hartree
184	RY*(3)C18	507	0.000837780	2.188358331 Hartree
185	RY*(4)C18	508	0.000618764	0.940883385 Hartree
186	RY*(5)C18	509	0.000184684	1.456453841 Hartree
187	RY*(6)C18	510	0.000117861	2.700545708 Hartree
188	RY*(7)C18	511	0.000010208	4.379233756 Hartree
189	RY*(8)C18	512	0.000015150	2.485706632 Hartree
190	RY*(9)C18	513	0.000000664	2.118694152 Hartree
191	RY*(10)C18	514	0.000003897	2.566837563 Hartree
192	RY*(1)C19	515	0.006256059	1.463248041 Hartree
193	RY*(2)C19	516	0.003657878	0.882781464 Hartree
194	RY*(3)C19	517	0.000853299	2.050017973 Hartree
195	RY*(4)C19	518	0.000640703	1.081641643 Hartree
196	RY*(5)C19	519	0.000229609	1.435933104 Hartree
197	RY*(6)C19	520	0.000112063	2.691598853 Hartree
198	RY*(7)C19	521	0.000004651	2.306772296 Hartree
199	RY*(8)C19	522	0.000008794	2.458732491 Hartree
200	RY*(9)C19	523	0.000010603	4.396673605 Hartree
201	RY*(10)C19	524	0.000007399	2.429761681 Hartree
202	RY*(1)C20	525	0.006346383	1.473768397 Hartree
203	RY*(2)C20	526	0.003341284	0.932109281 Hartree
204	RY*(3)C20	527	0.001014309	1.649721598 Hartree
205	RY*(4)C20	528	0.000752584	1.498976234 Hartree
206	RY*(5)C20	529	0.000264080	1.435478261 Hartree
207	RY*(6)C20	530	0.000101480	2.713534290 Hartree
208	RY*(7)C20	531	0.000015929	2.283356045 Hartree
209	RY*(8)C20	532	0.000013697	4.469862555 Hartree
210	RY*(9)C20	533	0.000014196	2.657268416 Hartree
211	RY*(10)C20	534	0.000018998	2.334883379 Hartree
212	RY*(1)H21	535	0.000559313	0.741848228 Hartree
213	RY*(1)H22	536	0.000477667	0.705063218 Hartree
214	RY*(1)H23	537	0.000463339	0.707137370 Hartree
215	RY*(1)H24	538	0.000477650	0.710639693 Hartree
216	RY*(1)H25	539	0.001260275	0.775580528 Hartree
217	RY*(1)O26	540	0.002562812	1.362250376 Hartree
218	RY*(2)O26	541	0.001951950	1.496510711 Hartree
219	RY*(3)O26	542	0.000369253	1.946660397 Hartree
220	RY*(4)O26	543	0.000065047	1.834329814 Hartree
221	RY*(5)O26	544	0.000007592	4.038411798 Hartree
222	RY*(6)O26	545	0.000008650	2.519383318 Hartree
223	RY*(7)O26	546	0.000013995	2.349300975 Hartree
224	RY*(8)O26	547	0.000007038	2.363248629 Hartree
225	RY*(9)O26	548	0.000010855	2.341895431 Hartree
226	RY*(10)O26	549	0.000012809	2.322755926 Hartree
227	RY*(1)H27	550	0.001156616	0.789344508 Hartree
228	RY*(1)H28	551	0.001349492	0.828659886 Hartree
229	BD*(1)C1-C2		0.059561197	0.626956798 Hartree
230	BD*(1)C1-C15		0.028653033	0.667659018 Hartree
231	BD*(1)C1-O26		0.020383818	0.561237507 Hartree
232	BD*(1)C1-H28		0.023200487	0.692833851 Hartree
233	BD*(1)C2-C3		0.049349636	0.714697662 Hartree
234	BD*(1)C2-O14		0.006755397	0.880704239 Hartree
235	BD*(2)C2-O14		0.089660780	0.222573961 Hartree
236	BD*(1)C3-C4		0.019305281	0.849255609 Hartree
237	BD*(1)C3-C8		0.020438079	0.851177592 Hartree
238	BD*(2)C3-C8		0.369768314	0.171706063 Hartree
239	BD*(1)C4-C5		0.012912810	0.869873829 Hartree
240	BD*(2)C4-C5		0.287402873	0.190877147 Hartree
241	BD*(1)C4-H13		0.010840620	0.767867767 Hartree
242	BD*(1)C5-C6		0.014268067	0.852671386 Hartree
243	BD*(1)C5-H12		0.010035302	0.751734769 Hartree
244	BD*(1)C6-C7		0.013972366	0.853895723 Hartree
245	BD*(2)C6-C7		0.320226879	0.178353564 Hartree
246	BD*(1)C6-H11		0.009593190	0.747877487 Hartree
247	BD*(1)C7-C8		0.013640479	0.858040827 Hartree
248	BD*(1)C7-H10		0.009758491	0.747067073 Hartree
249	BD*(1)C8-H9		0.011179458	0.753043331 Hartree
250	BD*(1)C15-C16		0.021798056	0.849530443 Hartree
251	BD*(1)C15-C20		0.020484149	0.852930721 Hartree
252	BD*(2)C15-C20		0.358562144	0.171544294 Hartree
253	BD*(1)C16-C17		0.013199641	0.866155118 Hartree
254	BD*(2)C16-C17		0.300355880	0.187515110 Hartree
255	BD*(1)C16-H25		0.010768925	0.766952220 Hartree
256	BD*(1)C17-C18		0.014022151	0.853380578 Hartree
257	BD*(1)C17-H24		0.009751986	0.752297711 Hartree
258	BD*(1)C18-C19		0.013898570	0.854914791 Hartree
259	BD*(2)C18-C19		0.320252117	0.178841601 Hartree
260	BD*(1)C18-H23		0.009655344	0.749613787 Hartree
261	BD*(1)C19-C20		0.013302814	0.853126388 Hartree
262	BD*(1)C19-H22		0.009616788	0.746063800 Hartree
263	BD*(1)C20-H21		0.010655390	0.728869463 Hartree
264	BD*(1)O26-H27		0.004942291	0.714937101 Hartree

Quote

A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI

WebMO Job Summary

265155: R-Benzoin (Conformer 2), Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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