WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₁₃H₂₀O
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-582.617219124 Hartree
Dipole Moment	2.8547 Debye
Server	batch (526836)
CPU time	4174.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.4951087	0.04987145807
b	0.2004589	0.00668658916
c	0.1807729	0.00602993488

Molecular Orbitals

Display Range		- / 250
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.12076 Hartree
2	-	2	-10.26312 Hartree
3	-	2	-10.20674 Hartree
4	-	2	-10.20550 Hartree
5	-	2	-10.18964 Hartree
6	-	2	-10.18933 Hartree
7	-	2	-10.18696 Hartree
8	-	2	-10.18677 Hartree
9	-	2	-10.18549 Hartree
10	-	2	-10.17996 Hartree
11	-	2	-10.17949 Hartree
12	-	2	-10.17834 Hartree
13	-	2	-10.17703 Hartree
14	-	2	-10.17480 Hartree
15	-	2	-1.01806 Hartree
16	-	2	-0.83029 Hartree
17	-	2	-0.80870 Hartree
18	-	2	-0.78456 Hartree
19	-	2	-0.74993 Hartree
20	-	2	-0.73212 Hartree
21	-	2	-0.69215 Hartree
22	-	2	-0.68971 Hartree
23	-	2	-0.67445 Hartree
24	-	2	-0.62242 Hartree
25	-	2	-0.59400 Hartree
26	-	2	-0.53583 Hartree
27	-	2	-0.51615 Hartree
28	-	2	-0.50526 Hartree
29	-	2	-0.48135 Hartree
30	-	2	-0.46481 Hartree
31	-	2	-0.45309 Hartree
32	-	2	-0.44102 Hartree
33	-	2	-0.43403 Hartree
34	-	2	-0.42999 Hartree
35	-	2	-0.42935 Hartree
36	-	2	-0.41933 Hartree
37	-	2	-0.41258 Hartree
38	-	2	-0.40074 Hartree
39	-	2	-0.38522 Hartree
40	-	2	-0.38275 Hartree
41	-	2	-0.37628 Hartree
42	-	2	-0.37284 Hartree
43	-	2	-0.37057 Hartree
44	-	2	-0.36663 Hartree
45	-	2	-0.36133 Hartree
46	-	2	-0.35266 Hartree
47	-	2	-0.34339 Hartree
48	-	2	-0.33253 Hartree
49	-	2	-0.31949 Hartree
50	-	2	-0.30483 Hartree
51	-	2	-0.23339 Hartree
52	-	2	-0.23176 Hartree
53	-	2	-0.21984 Hartree
54	-	0	-0.06085 Hartree
55	-	0	0.02810 Hartree
56	-	0	0.03628 Hartree
57	-	0	0.08157 Hartree
58	-	0	0.09726 Hartree
59	-	0	0.09910 Hartree
60	-	0	0.10706 Hartree
61	-	0	0.11854 Hartree
62	-	0	0.12037 Hartree
63	-	0	0.13355 Hartree
64	-	0	0.14451 Hartree
65	-	0	0.15165 Hartree
66	-	0	0.16279 Hartree
67	-	0	0.16310 Hartree
68	-	0	0.16576 Hartree
69	-	0	0.17010 Hartree
70	-	0	0.17597 Hartree
71	-	0	0.17936 Hartree
72	-	0	0.18623 Hartree
73	-	0	0.19229 Hartree
74	-	0	0.20384 Hartree
75	-	0	0.21638 Hartree
76	-	0	0.22369 Hartree
77	-	0	0.23127 Hartree
78	-	0	0.23640 Hartree
79	-	0	0.24534 Hartree
80	-	0	0.25485 Hartree
81	-	0	0.25664 Hartree
82	-	0	0.26678 Hartree
83	-	0	0.28148 Hartree
84	-	0	0.31252 Hartree
85	-	0	0.34197 Hartree
86	-	0	0.36457 Hartree
87	-	0	0.38598 Hartree
88	-	0	0.41856 Hartree
89	-	0	0.45307 Hartree
90	-	0	0.45487 Hartree
91	-	0	0.48424 Hartree
92	-	0	0.49989 Hartree
93	-	0	0.51442 Hartree
94	-	0	0.51991 Hartree
95	-	0	0.52843 Hartree
96	-	0	0.53821 Hartree
97	-	0	0.54875 Hartree
98	-	0	0.55937 Hartree
99	-	0	0.56174 Hartree
100	-	0	0.57561 Hartree
101	-	0	0.58470 Hartree
102	-	0	0.58955 Hartree
103	-	0	0.59473 Hartree
104	-	0	0.59875 Hartree
105	-	0	0.61230 Hartree
106	-	0	0.63765 Hartree
107	-	0	0.63936 Hartree
108	-	0	0.64818 Hartree
109	-	0	0.65720 Hartree
110	-	0	0.67278 Hartree
111	-	0	0.68930 Hartree
112	-	0	0.69443 Hartree
113	-	0	0.70067 Hartree
114	-	0	0.71423 Hartree
115	-	0	0.73180 Hartree
116	-	0	0.73572 Hartree
117	-	0	0.73806 Hartree
118	-	0	0.74570 Hartree
119	-	0	0.74725 Hartree
120	-	0	0.77782 Hartree
121	-	0	0.78686 Hartree
122	-	0	0.80679 Hartree
123	-	0	0.82522 Hartree
124	-	0	0.83094 Hartree
125	-	0	0.83328 Hartree
126	-	0	0.84063 Hartree
127	-	0	0.86115 Hartree
128	-	0	0.86556 Hartree
129	-	0	0.87519 Hartree
130	-	0	0.87805 Hartree
131	-	0	0.89188 Hartree
132	-	0	0.89771 Hartree
133	-	0	0.90098 Hartree
134	-	0	0.90647 Hartree
135	-	0	0.91605 Hartree
136	-	0	0.92044 Hartree
137	-	0	0.93030 Hartree
138	-	0	0.94245 Hartree
139	-	0	0.94671 Hartree
140	-	0	0.95165 Hartree
141	-	0	0.95930 Hartree
142	-	0	0.96426 Hartree
143	-	0	0.97787 Hartree
144	-	0	0.98817 Hartree
145	-	0	1.00298 Hartree
146	-	0	1.02127 Hartree
147	-	0	1.03263 Hartree
148	-	0	1.03671 Hartree
149	-	0	1.05137 Hartree
150	-	0	1.08540 Hartree
151	-	0	1.11888 Hartree
152	-	0	1.14590 Hartree
153	-	0	1.17919 Hartree
154	-	0	1.20171 Hartree
155	-	0	1.22297 Hartree
156	-	0	1.23127 Hartree
157	-	0	1.28372 Hartree
158	-	0	1.30766 Hartree
159	-	0	1.34447 Hartree
160	-	0	1.36087 Hartree
161	-	0	1.38794 Hartree
162	-	0	1.39187 Hartree
163	-	0	1.40006 Hartree
164	-	0	1.40436 Hartree
165	-	0	1.42891 Hartree
166	-	0	1.44251 Hartree
167	-	0	1.46942 Hartree
168	-	0	1.47848 Hartree
169	-	0	1.50437 Hartree
170	-	0	1.51956 Hartree
171	-	0	1.54351 Hartree
172	-	0	1.56615 Hartree
173	-	0	1.62265 Hartree
174	-	0	1.68100 Hartree
175	-	0	1.71272 Hartree
176	-	0	1.73191 Hartree
177	-	0	1.74908 Hartree
178	-	0	1.80416 Hartree
179	-	0	1.80984 Hartree
180	-	0	1.82104 Hartree
181	-	0	1.83890 Hartree
182	-	0	1.84937 Hartree
183	-	0	1.85027 Hartree
184	-	0	1.85797 Hartree
185	-	0	1.87011 Hartree
186	-	0	1.89535 Hartree
187	-	0	1.90779 Hartree
188	-	0	1.91521 Hartree
189	-	0	1.93198 Hartree
190	-	0	1.94060 Hartree
191	-	0	1.96117 Hartree
192	-	0	1.98422 Hartree
193	-	0	1.99578 Hartree
194	-	0	1.99979 Hartree
195	-	0	2.02227 Hartree
196	-	0	2.04545 Hartree
197	-	0	2.05516 Hartree
198	-	0	2.06912 Hartree
199	-	0	2.08682 Hartree
200	-	0	2.11706 Hartree
201	-	0	2.13243 Hartree
202	-	0	2.13919 Hartree
203	-	0	2.14982 Hartree
204	-	0	2.20051 Hartree
205	-	0	2.21700 Hartree
206	-	0	2.22553 Hartree
207	-	0	2.26955 Hartree
208	-	0	2.27836 Hartree
209	-	0	2.29946 Hartree
210	-	0	2.30528 Hartree
211	-	0	2.34355 Hartree
212	-	0	2.35753 Hartree
213	-	0	2.38065 Hartree
214	-	0	2.38827 Hartree
215	-	0	2.41765 Hartree
216	-	0	2.42277 Hartree
217	-	0	2.43487 Hartree
218	-	0	2.46730 Hartree
219	-	0	2.48368 Hartree
220	-	0	2.49638 Hartree
221	-	0	2.51978 Hartree
222	-	0	2.53445 Hartree
223	-	0	2.56531 Hartree
224	-	0	2.60913 Hartree
225	-	0	2.62452 Hartree
226	-	0	2.66668 Hartree
227	-	0	2.69381 Hartree
228	-	0	2.73505 Hartree
229	-	0	2.82798 Hartree
230	-	0	2.87454 Hartree
231	-	0	2.90256 Hartree
232	-	0	2.91616 Hartree
233	-	0	2.98404 Hartree
234	-	0	3.06238 Hartree
235	-	0	3.10898 Hartree
236	-	0	3.23856 Hartree
237	-	0	3.98860 Hartree
238	-	0	4.08620 Hartree
239	-	0	4.10923 Hartree
240	-	0	4.15343 Hartree
241	-	0	4.22267 Hartree
242	-	0	4.23107 Hartree
243	-	0	4.24688 Hartree
244	-	0	4.28590 Hartree
245	-	0	4.31630 Hartree
246	-	0	4.35237 Hartree
247	-	0	4.48795 Hartree
248	-	0	4.51388 Hartree
249	-	0	4.57143 Hartree
250	-	0	4.61992 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.69181
2	C	-0.01167
3	C	-0.22879
4	C	-0.47052
5	C	-0.47331
6	C	0.05939
7	C	-0.28146
8	C	-0.14858
9	C	-0.34252
10	C	0.53252
11	C	-0.76382
12	H	0.25436
13	H	0.24622
14	H	0.24632
15	O	-0.56699
16	H	0.22890
17	H	0.22456
18	H	0.26432
19	C	-0.70729
20	H	0.23701
21	H	0.24492
22	H	0.24620
23	H	0.24172
24	H	0.24579
25	H	0.24688
26	H	0.22708
27	H	0.22047
28	C	-0.69910
29	H	0.23330
30	H	0.23920
31	H	0.23854
32	H	0.23728
33	H	0.23529
34	H	0.23561

Natural Atomic Orbitals

Display Range		- / 250
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994498	-10.176998114 Hartree
2	C1 Val(2s)	1.104326585	-0.176708678 Hartree
3	C1 Ryd(3s)	0.000195662	1.281839446 Hartree
4	C1 Ryd(4s)	0.000025922	4.256446020 Hartree
5	C1 Val(2p)	1.181800220	-0.066475478 Hartree
6	C1 Ryd(3p)	0.001615969	0.615119034 Hartree
7	C1 Val(2p)	1.168761552	-0.064251131 Hartree
8	C1 Ryd(3p)	0.001694502	0.634965804 Hartree
9	C1 Val(2p)	1.228940731	-0.078996694 Hartree
10	C1 Ryd(3p)	0.000231647	0.638841869 Hartree
11	C1 Ryd(3d)	0.001012953	2.200877819 Hartree
12	C1 Ryd(3d)	0.001548884	2.185579126 Hartree
13	C1 Ryd(3d)	0.000447044	1.896913776 Hartree
14	C1 Ryd(3d)	0.000522481	2.025531241 Hartree
15	C1 Ryd(3d)	0.000691766	2.021579919 Hartree
16	C2 Cor(1s)	1.999996596	-10.189598059 Hartree
17	C2 Val(2s)	0.897023009	-0.065187322 Hartree
18	C2 Ryd(3s)	0.000372840	1.005252641 Hartree
19	C2 Ryd(4s)	0.000074678	4.326763624 Hartree
20	C2 Val(2p)	1.084582381	0.014395138 Hartree
21	C2 Ryd(3p)	0.002497780	0.836934398 Hartree
22	C2 Val(2p)	1.027509450	-0.008015900 Hartree
23	C2 Ryd(3p)	0.003717762	1.047999090 Hartree
24	C2 Val(2p)	0.990108385	-0.075641930 Hartree
25	C2 Ryd(3p)	0.002402906	0.721441294 Hartree
26	C2 Ryd(3d)	0.000820924	2.388756692 Hartree
27	C2 Ryd(3d)	0.000949075	2.016016923 Hartree
28	C2 Ryd(3d)	0.000342133	1.976896310 Hartree
29	C2 Ryd(3d)	0.000814835	2.370106025 Hartree
30	C2 Ryd(3d)	0.000460238	2.181833808 Hartree
31	C3 Cor(1s)	1.999996099	-10.174784019 Hartree
32	C3 Val(2s)	0.956211453	-0.076261232 Hartree
33	C3 Ryd(3s)	0.001043142	1.125571400 Hartree
34	C3 Ryd(4s)	0.000061338	4.235982552 Hartree
35	C3 Val(2p)	1.074570448	0.021348843 Hartree
36	C3 Ryd(3p)	0.002220241	0.774493647 Hartree
37	C3 Val(2p)	1.145081380	-0.031481541 Hartree
38	C3 Ryd(3p)	0.004015537	1.039889528 Hartree
39	C3 Val(2p)	1.039225601	-0.083054468 Hartree
40	C3 Ryd(3p)	0.002755578	0.697251089 Hartree
41	C3 Ryd(3d)	0.000832068	2.320757788 Hartree
42	C3 Ryd(3d)	0.000828609	2.019198392 Hartree
43	C3 Ryd(3d)	0.000326068	1.890843776 Hartree
44	C3 Ryd(3d)	0.001028310	2.355219123 Hartree
45	C3 Ryd(3d)	0.000594096	2.161774680 Hartree
46	C4 Cor(1s)	1.999994059	-10.186792811 Hartree
47	C4 Val(2s)	1.039493921	-0.152519345 Hartree
48	C4 Ryd(3s)	0.000771121	1.424734051 Hartree
49	C4 Ryd(4s)	0.000033429	4.355671213 Hartree
50	C4 Val(2p)	1.101431276	-0.053163900 Hartree
51	C4 Ryd(3p)	0.003063753	0.799501124 Hartree
52	C4 Val(2p)	1.187786091	-0.067693442 Hartree
53	C4 Ryd(3p)	0.003039108	0.828653977 Hartree
54	C4 Val(2p)	1.129950790	-0.063098395 Hartree
55	C4 Ryd(3p)	0.000852599	0.649688697 Hartree
56	C4 Ryd(3d)	0.000922979	2.222472114 Hartree
57	C4 Ryd(3d)	0.001178848	2.222998248 Hartree
58	C4 Ryd(3d)	0.000818026	2.028678956 Hartree
59	C4 Ryd(3d)	0.000577020	2.050269556 Hartree
60	C4 Ryd(3d)	0.000607611	2.040996879 Hartree
61	C5 Cor(1s)	1.999994121	-10.186857300 Hartree
62	C5 Val(2s)	1.040935942	-0.156123750 Hartree
63	C5 Ryd(3s)	0.000676140	1.455781089 Hartree
64	C5 Ryd(4s)	0.000036415	4.322377643 Hartree
65	C5 Val(2p)	1.087498809	-0.052975603 Hartree
66	C5 Ryd(3p)	0.002590661	0.788063937 Hartree
67	C5 Val(2p)	1.199475759	-0.075077138 Hartree
68	C5 Ryd(3p)	0.004026685	0.862581234 Hartree
69	C5 Val(2p)	1.132964013	-0.066408614 Hartree
70	C5 Ryd(3p)	0.000981368	0.664786005 Hartree
71	C5 Ryd(3d)	0.000920169	2.186016089 Hartree
72	C5 Ryd(3d)	0.001082207	2.208497861 Hartree
73	C5 Ryd(3d)	0.000872700	2.026782512 Hartree
74	C5 Ryd(3d)	0.000648624	2.114705244 Hartree
75	C5 Ryd(3d)	0.000609192	2.035769706 Hartree
76	C6 Cor(1s)	1.999996155	-10.206704244 Hartree
77	C6 Val(2s)	0.901981043	-0.080879221 Hartree
78	C6 Ryd(3s)	0.000689438	1.086523006 Hartree
79	C6 Ryd(4s)	0.000063932	4.336288306 Hartree
80	C6 Val(2p)	1.065100412	0.000970192 Hartree
81	C6 Ryd(3p)	0.003056037	0.914939197 Hartree
82	C6 Val(2p)	1.036064056	-0.011699299 Hartree
83	C6 Ryd(3p)	0.003585651	1.065739188 Hartree
84	C6 Val(2p)	0.923523575	-0.089716926 Hartree
85	C6 Ryd(3p)	0.003178776	0.727305856 Hartree
86	C6 Ryd(3d)	0.000822272	2.415398144 Hartree
87	C6 Ryd(3d)	0.000787674	2.001321509 Hartree
88	C6 Ryd(3d)	0.000417211	1.944343215 Hartree
89	C6 Ryd(3d)	0.000867652	2.370006982 Hartree
90	C6 Ryd(3d)	0.000477284	2.216733504 Hartree
91	C7 Cor(1s)	1.999996324	-10.178318815 Hartree
92	C7 Val(2s)	0.962224713	-0.071587126 Hartree
93	C7 Ryd(3s)	0.000964097	1.177887741 Hartree
94	C7 Ryd(4s)	0.000049761	4.102979986 Hartree
95	C7 Val(2p)	1.061692488	0.013662128 Hartree
96	C7 Ryd(3p)	0.003632002	0.847789707 Hartree
97	C7 Val(2p)	1.216575254	-0.039677103 Hartree
98	C7 Ryd(3p)	0.005163160	1.122430971 Hartree
99	C7 Val(2p)	1.026739069	-0.089079785 Hartree
100	C7 Ryd(3p)	0.000855646	0.659136271 Hartree
101	C7 Ryd(3d)	0.000824625	2.368641360 Hartree
102	C7 Ryd(3d)	0.000621665	2.021564717 Hartree
103	C7 Ryd(3d)	0.000407623	1.850044477 Hartree
104	C7 Ryd(3d)	0.001047331	2.394634690 Hartree
105	C7 Ryd(3d)	0.000668651	2.189099497 Hartree
106	C8 Cor(1s)	1.999996409	-10.205462147 Hartree
107	C8 Val(2s)	0.969366230	-0.095010781 Hartree
108	C8 Ryd(3s)	0.000912450	1.197722245 Hartree
109	C8 Ryd(4s)	0.000054504	4.044887248 Hartree
110	C8 Val(2p)	1.068079648	0.005876086 Hartree
111	C8 Ryd(3p)	0.003116514	0.799698784 Hartree
112	C8 Val(2p)	1.178736028	-0.047315508 Hartree
113	C8 Ryd(3p)	0.005881743	1.095412173 Hartree
114	C8 Val(2p)	0.918361304	-0.098496261 Hartree
115	C8 Ryd(3p)	0.000412429	0.642238202 Hartree
116	C8 Ryd(3d)	0.000689184	2.346125323 Hartree
117	C8 Ryd(3d)	0.000854918	2.017835798 Hartree
118	C8 Ryd(3d)	0.000271924	1.825324791 Hartree
119	C8 Ryd(3d)	0.001170791	2.384964650 Hartree
120	C8 Ryd(3d)	0.000672170	2.175303291 Hartree
121	C9 Cor(1s)	1.999996368	-10.185470664 Hartree
122	C9 Val(2s)	0.993992375	-0.108326595 Hartree
123	C9 Ryd(3s)	0.001082783	1.060775136 Hartree
124	C9 Ryd(4s)	0.000084688	4.198892557 Hartree
125	C9 Val(2p)	1.150228126	-0.023313571 Hartree
126	C9 Ryd(3p)	0.003529762	0.957866702 Hartree
127	C9 Val(2p)	1.107965272	-0.027579510 Hartree
128	C9 Ryd(3p)	0.004168674	0.938422789 Hartree
129	C9 Val(2p)	1.076807068	-0.105006081 Hartree
130	C9 Ryd(3p)	0.001454810	0.661064529 Hartree
131	C9 Ryd(3d)	0.001046210	2.389456165 Hartree
132	C9 Ryd(3d)	0.000460225	1.922578105 Hartree
133	C9 Ryd(3d)	0.000234642	1.906503419 Hartree
134	C9 Ryd(3d)	0.000847931	2.325663323 Hartree
135	C9 Ryd(3d)	0.000617822	2.172484907 Hartree
136	C10 Cor(1s)	1.999996015	-10.263086148 Hartree
137	C10 Val(2s)	0.858165809	-0.096933842 Hartree
138	C10 Ryd(3s)	0.003967967	1.266233619 Hartree
139	C10 Ryd(4s)	0.000200369	3.759998306 Hartree
140	C10 Val(2p)	0.907093181	0.012338672 Hartree
141	C10 Ryd(3p)	0.010434103	0.944289909 Hartree
142	C10 Val(2p)	0.903285350	0.033506077 Hartree
143	C10 Ryd(3p)	0.010867532	0.756175703 Hartree
144	C10 Val(2p)	0.763577353	-0.090116935 Hartree
145	C10 Ryd(3p)	0.002279904	0.642320943 Hartree
146	C10 Ryd(3d)	0.001489773	2.385773954 Hartree
147	C10 Ryd(3d)	0.001021348	2.022523701 Hartree
148	C10 Ryd(3d)	0.001282554	2.052770593 Hartree
149	C10 Ryd(3d)	0.003234153	2.492120993 Hartree
150	C10 Ryd(3d)	0.000580925	2.230847968 Hartree
151	C11 Cor(1s)	1.999994420	-10.179451426 Hartree
152	C11 Val(2s)	1.138982438	-0.199336429 Hartree
153	C11 Ryd(3s)	0.000280809	1.367586509 Hartree
154	C11 Ryd(4s)	0.000019938	4.170767925 Hartree
155	C11 Val(2p)	1.122219091	-0.070669366 Hartree
156	C11 Ryd(3p)	0.000918157	0.544313626 Hartree
157	C11 Val(2p)	1.258087291	-0.086815139 Hartree
158	C11 Ryd(3p)	0.002251048	0.705766724 Hartree
159	C11 Val(2p)	1.236741709	-0.089454564 Hartree
160	C11 Ryd(3p)	0.000184971	0.633817470 Hartree
161	C11 Ryd(3d)	0.000651274	2.026378023 Hartree
162	C11 Ryd(3d)	0.000624904	1.983667699 Hartree
163	C11 Ryd(3d)	0.000772209	1.921833113 Hartree
164	C11 Ryd(3d)	0.001078345	2.204873002 Hartree
165	C11 Ryd(3d)	0.001009738	2.118451352 Hartree
166	H12 Val(1s)	0.744055835	0.115580946 Hartree
167	H12 Ryd(2s)	0.001585894	0.655959730 Hartree
168	H13 Val(1s)	0.753015960	0.088870217 Hartree
169	H13 Ryd(2s)	0.000764834	0.661174459 Hartree
170	H14 Val(1s)	0.752916043	0.088940483 Hartree
171	H14 Ryd(2s)	0.000764276	0.661132532 Hartree
172	O15 Cor(1s)	1.999997834	-19.120665040 Hartree
173	O15 Val(2s)	1.700443510	-0.648653202 Hartree
174	O15 Ryd(3s)	0.000512831	1.950635144 Hartree
175	O15 Ryd(4s)	0.000036937	3.622298108 Hartree
176	O15 Val(2p)	1.742527159	-0.246390071 Hartree
177	O15 Ryd(3p)	0.001607539	1.314356311 Hartree
178	O15 Val(2p)	1.722768303	-0.250135723 Hartree
179	O15 Ryd(3p)	0.001382847	1.246414626 Hartree
180	O15 Val(2p)	1.385656790	-0.225271358 Hartree
181	O15 Ryd(3p)	0.000524929	1.046847785 Hartree
182	O15 Ryd(3d)	0.003608998	2.408305817 Hartree
183	O15 Ryd(3d)	0.001682872	1.971291716 Hartree
184	O15 Ryd(3d)	0.002023432	1.988861465 Hartree
185	O15 Ryd(3d)	0.002917295	2.160300992 Hartree
186	O15 Ryd(3d)	0.001297676	2.043241094 Hartree
187	H16 Val(1s)	0.770129910	0.098205235 Hartree
188	H16 Ryd(2s)	0.000973473	0.613227634 Hartree
189	H17 Val(1s)	0.774251717	0.095647377 Hartree
190	H17 Ryd(2s)	0.001185371	0.669481713 Hartree
191	H18 Val(1s)	0.733554289	0.145606629 Hartree
192	H18 Ryd(2s)	0.002130063	0.736320450 Hartree
193	C19 Cor(1s)	1.999994343	-10.189289968 Hartree
194	C19 Val(2s)	1.100741161	-0.187009064 Hartree
195	C19 Ryd(3s)	0.000207331	1.309036024 Hartree
196	C19 Ryd(4s)	0.000023875	4.263781168 Hartree
197	C19 Val(2p)	1.245836336	-0.092741932 Hartree
198	C19 Ryd(3p)	0.002290782	0.687201639 Hartree
199	C19 Val(2p)	1.110633040	-0.062222789 Hartree
200	C19 Ryd(3p)	0.001043875	0.555718504 Hartree
201	C19 Val(2p)	1.242095512	-0.094724670 Hartree
202	C19 Ryd(3p)	0.000247721	0.643485576 Hartree
203	C19 Ryd(3d)	0.000832785	2.131990701 Hartree
204	C19 Ryd(3d)	0.001312056	2.101977410 Hartree
205	C19 Ryd(3d)	0.000526859	1.893107857 Hartree
206	C19 Ryd(3d)	0.000704808	2.117689262 Hartree
207	C19 Ryd(3d)	0.000797715	2.054281714 Hartree
208	H20 Val(1s)	0.762316735	0.099692341 Hartree
209	H20 Ryd(2s)	0.000671192	0.721613784 Hartree
210	H21 Val(1s)	0.754138399	0.089037786 Hartree
211	H21 Ryd(2s)	0.000946026	0.708024460 Hartree
212	H22 Val(1s)	0.752645040	0.087934266 Hartree
213	H22 Ryd(2s)	0.001154583	0.668548299 Hartree
214	H23 Val(1s)	0.756401080	0.099417464 Hartree
215	H23 Ryd(2s)	0.001881633	0.679295699 Hartree
216	H24 Val(1s)	0.752807328	0.110135031 Hartree
217	H24 Ryd(2s)	0.001402134	0.702860917 Hartree
218	H25 Val(1s)	0.751397763	0.106254126 Hartree
219	H25 Ryd(2s)	0.001720027	0.673966050 Hartree
220	H26 Val(1s)	0.771731542	0.103950520 Hartree
221	H26 Ryd(2s)	0.001191397	0.792030662 Hartree
222	H27 Val(1s)	0.778084456	0.106661950 Hartree
223	H27 Ryd(2s)	0.001446760	0.652278971 Hartree
224	C28 Cor(1s)	1.999994413	-10.179926858 Hartree
225	C28 Val(2s)	1.101226038	-0.177308125 Hartree
226	C28 Ryd(3s)	0.000204033	1.300107252 Hartree
227	C28 Ryd(4s)	0.000024772	4.261923260 Hartree
228	C28 Val(2p)	1.220905566	-0.078091643 Hartree
229	C28 Ryd(3p)	0.001884395	0.659279274 Hartree
230	C28 Val(2p)	1.134068908	-0.056599650 Hartree
231	C28 Ryd(3p)	0.001175636	0.590538405 Hartree
232	C28 Val(2p)	1.235156420	-0.083242582 Hartree
233	C28 Ryd(3p)	0.000279100	0.647489491 Hartree
234	C28 Ryd(3d)	0.001109146	2.215695072 Hartree
235	C28 Ryd(3d)	0.001510652	2.168683994 Hartree
236	C28 Ryd(3d)	0.000499084	1.909190681 Hartree
237	C28 Ryd(3d)	0.000402090	2.010058847 Hartree
238	C28 Ryd(3d)	0.000664041	2.013404401 Hartree
239	H29 Val(1s)	0.766029631	0.106121616 Hartree
240	H29 Ryd(2s)	0.000675322	0.725760654 Hartree
241	H30 Val(1s)	0.759572777	0.094542035 Hartree
242	H30 Ryd(2s)	0.001225062	0.671305619 Hartree
243	H31 Val(1s)	0.760276746	0.093813765 Hartree
244	H31 Ryd(2s)	0.001186178	0.671416362 Hartree
245	H32 Val(1s)	0.761884630	0.106784980 Hartree
246	H32 Ryd(2s)	0.000836363	0.677404123 Hartree
247	H33 Val(1s)	0.763453833	0.095718964 Hartree
248	H33 Ryd(2s)	0.001257617	0.673249951 Hartree
249	H34 Val(1s)	0.763111761	0.096064929 Hartree
250	H34 Ryd(2s)	0.001278800	0.673115373 Hartree

Natural Hybrid Orbitals

Display Range		- / 250
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994498	-10.176998114 Hartree
2	CR(1)C2 s(100.00%)	1.999996596	-10.189598059 Hartree
3	CR(1)C3 s(100.00%)	1.999996099	-10.174784019 Hartree
4	CR(1)C4 s(100.00%)	1.999994059	-10.186792811 Hartree
5	CR(1)C5 s(100.00%)	1.999994121	-10.186857300 Hartree
6	CR(1)C6 s(100.00%)	1.999996155	-10.206704244 Hartree
7	CR(1)C7 s(100.00%)	1.999996324	-10.178318815 Hartree
8	CR(1)C8 s(100.00%)	1.999996409	-10.205462147 Hartree
9	CR(1)C9 s(100.00%)	1.999996368	-10.185470664 Hartree
10	CR(1)C10 s(100.00%)	1.999996015	-10.263086148 Hartree
11	CR(1)C11 s(100.00%)	1.999994420	-10.179451426 Hartree
12	CR(1)O15 s(100.00%)	1.999997834	-19.120665040 Hartree
13	CR(1)C19 s(100.00%)	1.999994343	-10.189289968 Hartree
14	CR(1)C28 s(100.00%)	1.999994413	-10.179926858 Hartree
15	LP(1)O15 s(58.03%)p0.72(41.92%)d0.00(0.05%)	1.975980300	-0.531935941 Hartree
16	LP(2)O15 s(0.07%)p99.99(99.77%)d2.30(0.16%)	1.890004435	-0.240130137 Hartree
17	BD(1)C1(C2) 1s(29.33%)p2.41(70.62%)d0.00(0.06%)	0.995570363	-0.046259654 Hartree
18	BD(1)C2(C1) 2s(30.41%)p2.29(69.54%)d0.00(0.05%)	1.001373386	-0.042220465 Hartree
19	BD(1)C1(H32) 1s(24.24%)p3.12(75.67%)d0.00(0.08%)	1.233949580	-0.106233529 Hartree
20	BD(1)H32(C1) 32s(100.00%)	0.761884275	0.107180992 Hartree
21	BD(1)C1(H33) 1s(23.20%)p3.31(76.72%)d0.00(0.08%)	1.229205704	-0.108692512 Hartree
22	BD(1)H33(C1) 33s(100.00%)	0.763450553	0.096924791 Hartree
23	BD(1)C1(H34) 1s(23.21%)p3.30(76.70%)d0.00(0.08%)	1.229604178	-0.108683370 Hartree
24	BD(1)H34(C1) 34s(100.00%)	0.763108354	0.097294310 Hartree
25	BD(1)C2(C3) 2s(38.77%)p1.58(61.18%)d0.00(0.05%)	1.011996497	0.043166133 Hartree
26	BD(1)C3(C2) 3s(39.80%)p1.51(60.13%)d0.00(0.07%)	0.988937419	0.056147646 Hartree
27	BD(2)C2(C3) 2s(0.01%)p1.00(99.92%)d0.00(0.07%)	0.987836835	-0.081994908 Hartree
28	BD(2)C3(C2) 3s(0.02%)p99.99(99.91%)d3.10(0.07%)	1.033546248	-0.089398565 Hartree
29	BD(1)C2(C28) 2s(30.75%)p2.25(69.20%)d0.00(0.05%)	1.000346498	-0.045015503 Hartree
30	BD(1)C28(C2) 28s(29.20%)p2.42(70.74%)d0.00(0.06%)	1.002737799	-0.048175368 Hartree
31	BD(1)C3(C4) 3s(33.18%)p2.01(66.76%)d0.00(0.05%)	0.982535748	-0.028436402 Hartree
32	BD(1)C4(C3) 4s(28.06%)p2.56(71.88%)d0.00(0.05%)	1.012613279	-0.042905398 Hartree
33	BD(1)C3(H27) 3s(26.97%)p2.70(72.94%)d0.00(0.09%)	1.214481304	-0.091268382 Hartree
34	BD(1)H27(C3) 27s(100.00%)	0.778078269	0.108217070 Hartree
35	BD(1)C4(C5) 4s(26.13%)p2.83(73.83%)d0.00(0.05%)	0.987670648	-0.062112472 Hartree
36	BD(1)C5(C4) 5s(26.33%)p2.80(73.62%)d0.00(0.04%)	0.998351910	-0.065158555 Hartree
37	BD(1)C4(H25) 4s(22.47%)p3.45(77.44%)d0.00(0.09%)	1.238047928	-0.108782512 Hartree
38	BD(1)H25(C4) 25s(100.00%)	0.751390604	0.108047867 Hartree
39	BD(1)C4(H26) 4s(23.35%)p3.28(76.56%)d0.00(0.08%)	1.224486346	-0.105996237 Hartree
40	BD(1)H26(C4) 26s(100.00%)	0.771728650	0.105075340 Hartree
41	BD(1)C5(C6) 5s(28.07%)p2.56(71.87%)d0.00(0.06%)	0.993051308	-0.048158448 Hartree
42	BD(1)C6(C5) 6s(31.03%)p2.22(68.92%)d0.00(0.05%)	1.003238946	-0.048334946 Hartree
43	BD(1)C5(H23) 5s(22.44%)p3.45(77.47%)d0.00(0.09%)	1.233546286	-0.111277001 Hartree
44	BD(1)H23(C5) 23s(100.00%)	0.756392528	0.101364793 Hartree
45	BD(1)C5(H24) 5s(23.15%)p3.32(76.77%)d0.00(0.08%)	1.240343581	-0.109257024 Hartree
46	BD(1)H24(C5) 24s(100.00%)	0.752803466	0.111453248 Hartree
47	BD(1)C6(C7) 6s(37.97%)p1.63(61.97%)d0.00(0.05%)	1.006224979	0.027026159 Hartree
48	BD(1)C7(C6) 7s(38.31%)p1.61(61.63%)d0.00(0.07%)	0.993370449	0.035423985 Hartree
49	BD(2)C6(C7) 6s(0.00%)p1.00(99.92%)d0.00(0.07%)	0.917872899	-0.094070637 Hartree
50	BD(2)C7(C6) 7s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.022534716	-0.093952531 Hartree
51	BD(1)C6(C19) 6s(30.93%)p2.23(69.02%)d0.00(0.05%)	1.001799312	-0.057752410 Hartree
52	BD(1)C19(C6) 19s(29.00%)p2.45(70.94%)d0.00(0.06%)	1.002939325	-0.059057228 Hartree
53	BD(1)C7(C8) 7s(32.89%)p2.04(67.04%)d0.00(0.06%)	0.992833566	-0.012243122 Hartree
54	BD(1)C8(C7) 8s(34.52%)p1.90(65.43%)d0.00(0.06%)	1.006878561	-0.021917925 Hartree
55	BD(1)C7(H18) 7s(28.79%)p2.47(71.13%)d0.00(0.08%)	1.262601287	-0.098723214 Hartree
56	BD(1)H18(C7) 18s(100.00%)	0.733534766	0.148500479 Hartree
57	BD(1)C8(C9) 8s(38.34%)p1.61(61.60%)d0.00(0.06%)	1.003511975	0.018136896 Hartree
58	BD(1)C9(C8) 9s(38.82%)p1.57(61.12%)d0.00(0.06%)	0.991671347	0.024217431 Hartree
59	BD(2)C8(C9) 8s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.908217351	-0.103143574 Hartree
60	BD(2)C9(C8) 9s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.071316969	-0.109054596 Hartree
61	BD(1)C8(H17) 8s(27.11%)p2.69(72.80%)d0.00(0.09%)	1.219821607	-0.110999391 Hartree
62	BD(1)H17(C8) 17s(100.00%)	0.774248785	0.096702318 Hartree
63	BD(1)C9(C10) 9s(32.76%)p2.05(67.18%)d0.00(0.06%)	1.048799440	-0.055729593 Hartree
64	BD(1)C10(C9) 10s(35.47%)p1.82(64.47%)d0.00(0.06%)	0.995840523	-0.046105284 Hartree
65	BD(1)C9(H16) 9s(28.37%)p2.52(71.55%)d0.00(0.08%)	1.221637395	-0.106357828 Hartree
66	BD(1)H16(C9) 16s(100.00%)	0.770128041	0.099054918 Hartree
67	BD(1)C10(C11) 10s(33.53%)p1.98(66.42%)d0.00(0.06%)	0.992614441	-0.067685063 Hartree
68	BD(1)C11(C10) 11s(27.43%)p2.64(72.51%)d0.00(0.06%)	1.052329295	-0.078710746 Hartree
69	BD(1)C10(O15) 10s(30.87%)p2.23(68.96%)d0.01(0.17%)	0.689379620	0.098379617 Hartree
70	BD(1)O15(C10) 15s(41.88%)p1.38(57.82%)d0.01(0.30%)	1.319971836	-0.371922097 Hartree
71	BD(2)C10(O15) 10s(0.00%)p1.00(99.78%)d0.00(0.22%)	0.762154828	-0.096469035 Hartree
72	BD(2)O15(C10) 15s(0.00%)p1.00(99.74%)d0.00(0.26%)	1.377842754	-0.223254166 Hartree
73	BD(1)C11(H12) 11s(24.99%)p3.00(74.93%)d0.00(0.08%)	1.250949111	-0.113872590 Hartree
74	BD(1)H12(C11) 12s(100.00%)	0.744054840	0.116263920 Hartree
75	BD(1)C11(H13) 11s(23.78%)p3.20(76.14%)d0.00(0.08%)	1.228606019	-0.118822796 Hartree
76	BD(1)H13(C11) 13s(100.00%)	0.753015627	0.089257397 Hartree
77	BD(1)C11(H14) 11s(23.78%)p3.20(76.14%)d0.00(0.08%)	1.228671816	-0.118825487 Hartree
78	BD(1)H14(C11) 14s(100.00%)	0.752915711	0.089326991 Hartree
79	BD(1)C19(H20) 19s(24.64%)p3.06(75.28%)d0.00(0.08%)	1.233954068	-0.117695936 Hartree
80	BD(1)H20(C19) 20s(100.00%)	0.762316551	0.099976788 Hartree
81	BD(1)C19(H21) 19s(23.24%)p3.30(76.68%)d0.00(0.08%)	1.232517997	-0.121201366 Hartree
82	BD(1)H21(C19) 21s(100.00%)	0.754136701	0.089917149 Hartree
83	BD(1)C19(H22) 19s(23.11%)p3.32(76.81%)d0.00(0.08%)	1.234500074	-0.122222087 Hartree
84	BD(1)H22(C19) 22s(100.00%)	0.752642456	0.089015785 Hartree
85	BD(1)C28(H29) 28s(24.51%)p3.08(75.41%)d0.00(0.08%)	1.230361079	-0.107413389 Hartree
86	BD(1)H29(C28) 29s(100.00%)	0.766029460	0.106395326 Hartree
87	BD(1)C28(H30) 28s(23.14%)p3.32(76.78%)d0.00(0.08%)	1.231779245	-0.111703422 Hartree
88	BD(1)H30(C28) 30s(100.00%)	0.759569716	0.095711711 Hartree
89	BD(1)C28(H31) 28s(23.13%)p3.32(76.79%)d0.00(0.08%)	1.230922403	-0.111608119 Hartree
90	BD(1)H31(C28) 31s(100.00%)	0.760274035	0.094913797 Hartree
91	RY(1)C1 s(0.35%)p99.99(92.17%)d21.09(7.48%)	0.002613258	0.831873209 Hartree
92	RY(2)C1 s(0.02%)p99.99(25.76%)d99.99(74.22%)	0.000544706	1.743886806 Hartree
93	RY(3)C1 s(40.56%)p1.36(55.34%)d0.10(4.10%)	0.000257326	0.973588368 Hartree
94	RY(4)C1 s(54.14%)p0.70(38.08%)d0.14(7.78%)	0.000040156	1.583576384 Hartree
95	RY(5)C1 s(0.42%)p99.99(46.20%)d99.99(53.37%)	0.000018493	1.323760577 Hartree
96	RY(6)C1 s(4.61%)p0.68(3.12%)d20.01(92.27%)	0.000006484	2.056781466 Hartree
97	RY(7)C1 s(85.12%)p0.04(3.42%)d0.13(11.46%)	0.000002890	3.399178260 Hartree
98	RY(8)C1 s(9.76%)p0.35(3.39%)d8.90(86.85%)	0.000002035	2.248167772 Hartree
99	RY(9)C1 s(0.63%)p31.03(19.67%)d99.99(79.69%)	0.000000495	1.711854580 Hartree
100	RY(10)C1 s(4.39%)p2.99(13.14%)d18.78(82.47%)	0.000000251	1.868463716 Hartree
101	RY(1)C2 s(0.02%)p99.99(92.62%)d99.99(7.37%)	0.004055511	1.218838496 Hartree
102	RY(2)C2 s(1.19%)p71.61(84.89%)d11.75(13.93%)	0.002729716	0.911131750 Hartree
103	RY(3)C2 s(6.37%)p13.60(86.64%)d1.10(6.99%)	0.002525331	0.939854857 Hartree
104	RY(4)C2 s(9.52%)p0.14(1.35%)d9.36(89.13%)	0.000356960	2.226526952 Hartree
105	RY(5)C2 s(0.01%)p0.00(0.00%)d1.00(99.99%)	0.000199166	1.898096074 Hartree
106	RY(6)C2 s(58.71%)p0.06(3.80%)d0.64(37.49%)	0.000142900	2.577091108 Hartree
107	RY(7)C2 s(35.35%)p0.19(6.82%)d1.64(57.83%)	0.000074654	2.694964217 Hartree
108	RY(8)C2 s(2.02%)p7.95(16.08%)d40.47(81.89%)	0.000035129	1.821066407 Hartree
109	RY(9)C2 s(51.01%)p0.10(5.10%)d0.86(43.89%)	0.000003451	1.839658785 Hartree
110	RY(10)C2 s(35.87%)p0.08(2.86%)d1.71(61.27%)	0.000000362	2.736386887 Hartree
111	RY(1)C3 s(2.23%)p40.53(90.21%)d3.40(7.56%)	0.004522559	1.196949300 Hartree
112	RY(2)C3 s(2.89%)p30.68(88.56%)d2.96(8.55%)	0.002768659	0.839258854 Hartree
113	RY(3)C3 s(0.90%)p99.99(91.49%)d8.44(7.61%)	0.001450018	0.877754034 Hartree
114	RY(4)C3 s(82.34%)p0.04(2.96%)d0.18(14.70%)	0.000327642	1.313878321 Hartree
115	RY(5)C3 s(22.56%)p0.25(5.74%)d3.18(71.70%)	0.000104770	2.446324280 Hartree
116	RY(6)C3 s(5.92%)p1.94(11.47%)d13.95(82.60%)	0.000066229	1.868341198 Hartree
117	RY(7)C3 s(21.24%)p0.30(6.39%)d3.41(72.36%)	0.000032043	2.531379316 Hartree
118	RY(8)C3 s(39.50%)p0.05(1.91%)d1.48(58.59%)	0.000008139	2.940904452 Hartree
119	RY(9)C3 s(18.45%)p0.05(0.99%)d4.37(80.57%)	0.000008856	2.442138717 Hartree
120	RY(10)C3 s(4.00%)p0.13(0.52%)d23.85(95.47%)	0.000004237	2.147560809 Hartree
121	RY(1)C4 s(0.01%)p99.99(94.76%)d99.99(5.22%)	0.004495594	1.064853412 Hartree
122	RY(2)C4 s(6.18%)p12.96(80.09%)d2.22(13.73%)	0.001862848	0.958235887 Hartree
123	RY(3)C4 s(36.94%)p0.67(24.83%)d1.04(38.23%)	0.000564022	1.507182084 Hartree
124	RY(4)C4 s(1.16%)p33.57(39.02%)d51.46(59.82%)	0.000350211	1.448173955 Hartree
125	RY(5)C4 s(42.21%)p0.34(14.18%)d1.03(43.61%)	0.000250724	1.659269678 Hartree
126	RY(6)C4 s(16.27%)p0.81(13.17%)d4.34(70.56%)	0.000119919	2.090628970 Hartree
127	RY(7)C4 s(14.91%)p1.65(24.64%)d4.05(60.45%)	0.000046199	2.054242156 Hartree
128	RY(8)C4 s(14.19%)p0.49(6.88%)d5.56(78.93%)	0.000012267	2.295885139 Hartree
129	RY(9)C4 s(1.44%)p0.32(0.45%)d68.34(98.11%)	0.000003865	2.008176051 Hartree
130	RY(10)C4 s(66.67%)p0.03(2.27%)d0.47(31.06%)	0.000002722	3.520339020 Hartree
131	RY(1)C5 s(0.04%)p99.99(95.20%)d99.99(4.75%)	0.005100805	1.081207158 Hartree
132	RY(2)C5 s(6.50%)p11.71(76.18%)d2.66(17.32%)	0.001667261	1.018423801 Hartree
133	RY(3)C5 s(57.24%)p0.29(16.73%)d0.45(26.03%)	0.000470177	1.531947179 Hartree
134	RY(4)C5 s(4.20%)p10.34(43.46%)d12.45(52.34%)	0.000360971	1.458988335 Hartree
135	RY(5)C5 s(25.69%)p0.24(6.12%)d2.65(68.19%)	0.000241128	1.971198337 Hartree
136	RY(6)C5 s(5.35%)p5.94(31.80%)d11.74(62.85%)	0.000130962	1.703678883 Hartree
137	RY(7)C5 s(16.20%)p1.36(22.06%)d3.81(61.75%)	0.000037090	2.223114768 Hartree
138	RY(8)C5 s(3.66%)p0.93(3.42%)d25.36(92.92%)	0.000009645	2.065441371 Hartree
139	RY(9)C5 s(63.14%)p0.02(1.58%)d0.56(35.28%)	0.000004609	3.388324081 Hartree
140	RY(10)C5 s(17.96%)p0.21(3.74%)d4.36(78.30%)	0.000002951	2.206303331 Hartree
141	RY(1)C6 s(0.01%)p1.00(92.53%)d0.08(7.47%)	0.004190640	1.210221538 Hartree
142	RY(2)C6 s(0.71%)p99.99(88.86%)d14.75(10.44%)	0.003564099	0.893338774 Hartree
143	RY(3)C6 s(5.83%)p15.18(88.49%)d0.97(5.68%)	0.002532230	0.992925575 Hartree
144	RY(4)C6 s(59.27%)p0.01(0.47%)d0.68(40.25%)	0.000479629	1.641260645 Hartree
145	RY(5)C6 s(21.24%)p0.27(5.71%)d3.44(73.05%)	0.000284657	2.158820470 Hartree
146	RY(6)C6 s(9.07%)p0.09(0.81%)d9.94(90.12%)	0.000226319	1.989585203 Hartree
147	RY(7)C6 s(3.02%)p3.69(11.14%)d28.43(85.84%)	0.000086273	1.866182604 Hartree
148	RY(8)C6 s(5.91%)p1.74(10.30%)d14.19(83.80%)	0.000080487	2.132992699 Hartree
149	RY(9)C6 s(93.80%)p0.02(1.65%)d0.05(4.55%)	0.000031346	3.979407812 Hartree
150	RY(10)C6 s(1.20%)p0.18(0.21%)d81.85(98.58%)	0.000003198	2.205670169 Hartree
151	RY(1)C7 s(1.82%)p51.21(93.34%)d2.65(4.83%)	0.005498672	1.211230361 Hartree
152	RY(2)C7 s(0.02%)p99.99(98.08%)d94.72(1.90%)	0.003177989	0.909177336 Hartree
153	RY(3)C7 s(0.05%)p99.99(63.66%)d99.99(36.30%)	0.000919932	1.121452591 Hartree
154	RY(4)C7 s(13.07%)p1.86(24.25%)d4.79(62.68%)	0.000164892	1.744956659 Hartree
155	RY(5)C7 s(61.53%)p0.19(11.82%)d0.43(26.65%)	0.000160791	1.445848700 Hartree
156	RY(6)C7 s(13.02%)p0.29(3.80%)d6.39(83.18%)	0.000117562	2.156849804 Hartree
157	RY(7)C7 s(68.26%)p0.03(1.79%)d0.44(29.95%)	0.000054040	2.878000602 Hartree
158	RY(8)C7 s(40.51%)p0.07(2.90%)d1.40(56.60%)	0.000023022	3.138434026 Hartree
159	RY(9)C7 s(0.00%)p1.00(0.59%)d99.99(99.40%)	0.000007511	1.805487635 Hartree
160	RY(10)C7 s(1.73%)p0.02(0.03%)d56.77(98.24%)	0.000001655	2.305584698 Hartree
161	RY(1)C8 s(0.62%)p99.99(94.78%)d7.36(4.60%)	0.006120590	1.195863244 Hartree
162	RY(2)C8 s(0.15%)p99.99(97.46%)d15.77(2.39%)	0.002640193	0.869310506 Hartree
163	RY(3)C8 s(0.01%)p1.00(7.19%)d12.90(92.80%)	0.000837595	1.859858637 Hartree
164	RY(4)C8 s(88.34%)p0.01(1.01%)d0.12(10.64%)	0.000302630	1.258841835 Hartree
165	RY(5)C8 s(31.53%)p0.07(2.14%)d2.10(66.34%)	0.000089600	2.464426037 Hartree
166	RY(6)C8 s(23.18%)p0.66(15.24%)d2.66(61.58%)	0.000074941	2.419156980 Hartree
167	RY(7)C8 s(1.51%)p50.29(76.05%)d14.84(22.44%)	0.000068365	0.997133475 Hartree
168	RY(8)C8 s(53.26%)p0.04(2.05%)d0.84(44.70%)	0.000009654	3.302262096 Hartree
169	RY(9)C8 s(0.70%)p5.54(3.88%)d99.99(95.42%)	0.000004834	1.770915285 Hartree
170	RY(10)C8 s(0.73%)p0.60(0.44%)d99.99(98.83%)	0.000001941	2.374721937 Hartree
171	RY(1)C9 s(1.86%)p50.40(93.99%)d2.22(4.15%)	0.005070956	1.188758266 Hartree
172	RY(2)C9 s(5.73%)p15.83(90.71%)d0.62(3.56%)	0.002198509	0.915515712 Hartree
173	RY(3)C9 s(0.00%)p1.00(94.82%)d0.05(5.18%)	0.000968404	0.674281606 Hartree
174	RY(4)C9 s(77.11%)p0.09(7.05%)d0.21(15.85%)	0.000469369	1.211279700 Hartree
175	RY(5)C9 s(0.00%)p1.00(0.94%)d99.99(99.06%)	0.000181486	1.936047318 Hartree
176	RY(6)C9 s(5.76%)p0.13(0.77%)d16.23(93.47%)	0.000153486	2.404354455 Hartree
177	RY(7)C9 s(16.11%)p0.36(5.82%)d4.84(78.06%)	0.000026916	2.119322200 Hartree
178	RY(8)C9 s(85.35%)p0.02(1.68%)d0.15(12.97%)	0.000022411	3.951529047 Hartree
179	RY(9)C9 s(0.00%)p1.00(4.27%)d22.41(95.73%)	0.000002296	1.760250395 Hartree
180	RY(10)C9 s(8.13%)p0.02(0.13%)d11.29(91.74%)	0.000001407	2.355067761 Hartree
181	RY(1)C10 s(13.26%)p6.53(86.61%)d0.01(0.13%)	0.015948528	0.808918985 Hartree
182	RY(2)C10 s(0.17%)p99.99(62.45%)d99.99(37.38%)	0.005674488	1.451528707 Hartree
183	RY(3)C10 s(0.00%)p1.00(39.00%)d1.56(61.00%)	0.002192919	1.525393036 Hartree
184	RY(4)C10 s(1.09%)p34.09(37.05%)d56.91(61.86%)	0.001869132	1.951109627 Hartree
185	RY(5)C10 s(0.06%)p99.99(30.27%)d99.99(69.67%)	0.000748127	1.546388149 Hartree
186	RY(6)C10 s(35.36%)p0.13(4.51%)d1.70(60.14%)	0.000733531	1.928878133 Hartree
187	RY(7)C10 s(66.28%)p0.05(3.49%)d0.46(30.24%)	0.000171775	1.878662222 Hartree
188	RY(8)C10 s(79.36%)p0.07(5.92%)d0.19(14.72%)	0.000133501	3.637406886 Hartree
189	RY(9)C10 s(0.00%)p1.00(30.90%)d2.24(69.10%)	0.000018046	1.551688899 Hartree
190	RY(10)C10 s(4.56%)p0.04(0.16%)d20.89(95.27%)	0.000000860	2.243754782 Hartree
191	RY(1)C11 s(0.55%)p99.99(95.27%)d7.63(4.18%)	0.002118819	0.796163851 Hartree
192	RY(2)C11 s(35.15%)p1.49(52.28%)d0.36(12.57%)	0.000715113	1.034034165 Hartree
193	RY(3)C11 s(0.00%)p1.00(34.15%)d1.93(65.85%)	0.000288146	1.582387945 Hartree
194	RY(4)C11 s(17.41%)p2.33(40.52%)d2.42(42.07%)	0.000083171	1.395918040 Hartree
195	RY(5)C11 s(23.00%)p0.25(5.73%)d3.10(71.27%)	0.000024829	2.057005494 Hartree
196	RY(6)C11 s(0.00%)p1.00(23.01%)d3.35(76.98%)	0.000019388	1.632407006 Hartree
197	RY(7)C11 s(42.27%)p0.02(0.74%)d1.35(56.99%)	0.000011048	2.892390172 Hartree
198	RY(8)C11 s(77.56%)p0.07(5.46%)d0.22(16.98%)	0.000003044	2.774472010 Hartree
199	RY(9)C11 s(0.23%)p99.99(42.84%)d99.99(56.93%)	0.000001789	1.342332401 Hartree
200	RY(10)C11 s(3.86%)p0.07(0.27%)d24.85(95.87%)	0.000000333	2.154300479 Hartree
201	RY(1)H12 s(100.00%)	0.001586890	0.655276755 Hartree
202	RY(1)H13 s(100.00%)	0.000765167	0.660787280 Hartree
203	RY(1)H14 s(100.00%)	0.000764608	0.660746023 Hartree
204	RY(1)O15 s(0.27%)p99.99(98.99%)d2.81(0.75%)	0.002442273	1.241994779 Hartree
205	RY(2)O15 s(0.00%)p1.00(94.96%)d0.05(5.04%)	0.000452614	1.041671792 Hartree
206	RY(3)O15 s(43.32%)p0.88(37.93%)d0.43(18.75%)	0.000152662	2.055839611 Hartree
207	RY(4)O15 s(46.05%)p0.88(40.37%)d0.30(13.58%)	0.000094423	1.458253811 Hartree
208	RY(5)O15 s(82.73%)p0.00(0.08%)d0.21(17.19%)	0.000021304	2.852371267 Hartree
209	RY(6)O15 s(2.66%)p5.07(13.50%)d31.51(83.84%)	0.000017034	2.004069753 Hartree
210	RY(7)O15 s(0.00%)p1.00(0.36%)d99.99(99.64%)	0.000008914	1.840091925 Hartree
211	RY(8)O15 s(6.48%)p0.90(5.86%)d13.53(87.67%)	0.000001992	2.618799338 Hartree
212	RY(9)O15 s(0.00%)p1.00(4.95%)d19.22(95.05%)	0.000000005	2.006222288 Hartree
213	RY(10)O15 s(18.50%)p0.20(3.77%)d4.20(77.73%)	0.000000573	2.630030480 Hartree
214	RY(1)H16 s(100.00%)	0.000975343	0.612377951 Hartree
215	RY(1)H17 s(100.00%)	0.001188303	0.668426771 Hartree
216	RY(1)H18 s(100.00%)	0.002149585	0.733426599 Hartree
217	RY(1)C19 s(0.42%)p99.99(92.31%)d17.33(7.27%)	0.002399101	0.837952111 Hartree
218	RY(2)C19 s(0.44%)p71.67(31.21%)d99.99(68.35%)	0.000514477	1.630468821 Hartree
219	RY(3)C19 s(21.92%)p3.40(74.57%)d0.16(3.51%)	0.000373178	0.778922132 Hartree
220	RY(4)C19 s(66.53%)p0.36(24.16%)d0.14(9.32%)	0.000053283	1.722681719 Hartree
221	RY(5)C19 s(10.28%)p1.49(15.32%)d7.24(74.41%)	0.000018408	1.809558500 Hartree
222	RY(6)C19 s(11.86%)p1.44(17.13%)d5.99(71.01%)	0.000009186	2.007370684 Hartree
223	RY(7)C19 s(4.01%)p8.19(32.83%)d15.76(63.16%)	0.000006453	1.559799241 Hartree
224	RY(8)C19 s(73.95%)p0.05(3.34%)d0.31(22.70%)	0.000004050	3.406073014 Hartree
225	RY(9)C19 s(8.56%)p0.71(6.11%)d9.97(85.33%)	0.000003663	1.976952345 Hartree
226	RY(10)C19 s(2.06%)p1.60(3.30%)d45.84(94.63%)	0.000000591	2.011969453 Hartree
227	RY(1)H20 s(100.00%)	0.000671376	0.721329337 Hartree
228	RY(1)H21 s(100.00%)	0.000947724	0.707145098 Hartree
229	RY(1)H22 s(100.00%)	0.001157168	0.667466780 Hartree
230	RY(1)H23 s(100.00%)	0.001890185	0.677348370 Hartree
231	RY(1)H24 s(100.00%)	0.001405996	0.701542700 Hartree
232	RY(1)H25 s(100.00%)	0.001727186	0.672172310 Hartree
233	RY(1)H26 s(100.00%)	0.001194289	0.790905842 Hartree
234	RY(1)H27 s(100.00%)	0.001452947	0.650723852 Hartree
235	RY(1)C28 s(0.41%)p99.99(91.27%)d20.25(8.32%)	0.002360806	0.850610427 Hartree
236	RY(2)C28 s(0.05%)p99.99(27.23%)d99.99(72.72%)	0.000523372	1.709334105 Hartree
237	RY(3)C28 s(27.50%)p2.55(70.01%)d0.09(2.49%)	0.000321592	0.816969767 Hartree
238	RY(4)C28 s(65.98%)p0.43(28.11%)d0.09(5.91%)	0.000052689	1.578031636 Hartree
239	RY(5)C28 s(0.19%)p99.99(61.18%)d99.99(38.64%)	0.000032775	1.143103504 Hartree
240	RY(6)C28 s(20.86%)p0.24(5.01%)d3.55(74.13%)	0.000008489	2.153656542 Hartree
241	RY(7)C28 s(19.44%)p0.13(2.56%)d4.01(78.00%)	0.000004814	2.534115017 Hartree
242	RY(8)C28 s(7.38%)p1.20(8.87%)d11.35(83.76%)	0.000002599	1.937464147 Hartree
243	RY(9)C28 s(56.27%)p0.09(4.82%)d0.69(38.91%)	0.000002006	3.094546599 Hartree
244	RY(10)C28 s(1.94%)p0.64(1.24%)d49.93(96.82%)	0.000000213	1.942197230 Hartree
245	RY(1)H29 s(100.00%)	0.000675493	0.725486944 Hartree
246	RY(1)H30 s(100.00%)	0.001228122	0.670135943 Hartree
247	RY(1)H31 s(100.00%)	0.001188889	0.670316330 Hartree
248	RY(1)H32 s(100.00%)	0.000836717	0.677008111 Hartree
249	RY(1)H33 s(100.00%)	0.001260896	0.672044124 Hartree
250	RY(1)H34 s(100.00%)	0.001282207	0.671885992 Hartree

Natural Bond Orbitals

Display Range		- / 250
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	965	1.999994498	-10.176998114 Hartree
2	CR(1)C2	966	1.999996596	-10.189598059 Hartree
3	CR(1)C3	967	1.999996099	-10.174784019 Hartree
4	CR(1)C4	968	1.999994059	-10.186792811 Hartree
5	CR(1)C5	969	1.999994121	-10.186857300 Hartree
6	CR(1)C6	970	1.999996155	-10.206704244 Hartree
7	CR(1)C7	971	1.999996324	-10.178318815 Hartree
8	CR(1)C8	972	1.999996409	-10.205462147 Hartree
9	CR(1)C9	973	1.999996368	-10.185470664 Hartree
10	CR(1)C10	974	1.999996015	-10.263086148 Hartree
11	CR(1)C11	975	1.999994420	-10.179451426 Hartree
12	CR(1)O15	976	1.999997834	-19.120665040 Hartree
13	CR(1)C19	977	1.999994343	-10.189289968 Hartree
14	CR(1)C28	978	1.999994413	-10.179926858 Hartree
15	LP(1)O15	979	1.975980300	-0.531935941 Hartree
16	LP(2)O15	980	1.890004435	-0.240130137 Hartree
17	BD(1)C1-C2	981, 982	1.981129393	-0.518603179 Hartree
18	BD(1)C1-H32	983, 984	1.990581444	-0.461736703 Hartree
19	BD(1)C1-H33	985, 986	1.982035529	-0.459653290 Hartree
20	BD(1)C1-H34	987, 988	1.982073713	-0.459557169 Hartree
21	BD(1)C2-C3	989, 990	1.982592809	-0.597927599 Hartree
22	BD(2)C2-C3	991, 992	1.941665744	-0.248378609 Hartree
23	BD(1)C2-C28	993, 994	1.982712583	-0.523416130 Hartree
24	BD(1)C3-C4	995, 996	1.979859530	-0.519907357 Hartree
25	BD(1)C3-H27	997, 998	1.976641048	-0.458919882 Hartree
26	BD(1)C4-C5	999, 1000	1.963765960	-0.496261199 Hartree
27	BD(1)C4-H25	1001, 1002	1.973791114	-0.453031318 Hartree
28	BD(1)C4-H26	1003, 1004	1.981350260	-0.462468250 Hartree
29	BD(1)C5-C6	1005, 1006	1.976289780	-0.524840146 Hartree
30	BD(1)C5-H23	1007, 1008	1.974499465	-0.457232567 Hartree
31	BD(1)C5-H24	1009, 1010	1.981303594	-0.457494516 Hartree
32	BD(1)C6-C7	1011, 1012	1.981464430	-0.601094607 Hartree
33	BD(2)C6-C7	1013, 1014	1.829671451	-0.250898712 Hartree
34	BD(1)C6-C19	1015, 1016	1.984228868	-0.537528598 Hartree
35	BD(1)C7-C8	1017, 1018	1.979873139	-0.560143921 Hartree
36	BD(1)C7-H18	1019, 1020	1.974614235	-0.458023583 Hartree
37	BD(1)C8-C9	1021, 1022	1.984837778	-0.607069359 Hartree
38	BD(2)C8-C9	1023, 1024	1.836482955	-0.259263218 Hartree
39	BD(1)C8-H17	1025, 1026	1.978725546	-0.483670554 Hartree
40	BD(1)C9-C10	1027, 1028	1.985380474	-0.568256875 Hartree
41	BD(1)C9-H16	1029, 1030	1.979938961	-0.478747519 Hartree
42	BD(1)C10-C11	1031, 1032	1.991150454	-0.541393332 Hartree
43	BD(1)C10-O15	1033, 1034	1.996326782	-0.878267832 Hartree
44	BD(2)C10-O15	1035, 1036	1.972781131	-0.351983479 Hartree
45	BD(1)C11-H12	1037, 1038	1.990707113	-0.466628902 Hartree
46	BD(1)C11-H13	1039, 1040	1.975781987	-0.472158025 Hartree
47	BD(1)C11-H14	1041, 1042	1.975750164	-0.472132367 Hartree
48	BD(1)C19-H20	1043, 1044	1.989585181	-0.477212623 Hartree
49	BD(1)C19-H21	1045, 1046	1.976901871	-0.472158602 Hartree
50	BD(1)C19-H22	1047, 1048	1.977529971	-0.470754208 Hartree
51	BD(1)C28-H29	1049, 1050	1.989697275	-0.467373429 Hartree
52	BD(1)C28-H30	1051, 1052	1.981003155	-0.461701663 Hartree
53	BD(1)C28-H31	1053, 1054	1.981119215	-0.461972058 Hartree
54	BD*(1)C1-C2		0.015814356	0.430123061 Hartree
55	BD*(1)C1-H32		0.005252411	0.462684167 Hartree
56	BD*(1)C1-H33		0.010620728	0.447885569 Hartree
57	BD*(1)C1-H34		0.010638819	0.448168108 Hartree
58	BD*(1)C2-C3		0.018341107	0.697241377 Hartree
59	BD*(2)C2-C3		0.079717339	0.076985136 Hartree
60	BD*(1)C2-C28		0.020371714	0.430225260 Hartree
61	BD*(1)C3-C4		0.015289497	0.448565557 Hartree
62	BD*(1)C3-H27		0.015918525	0.475868570 Hartree
63	BD*(1)C4-C5		0.022256598	0.368990173 Hartree
64	BD*(1)C4-H25		0.015647418	0.452296674 Hartree
65	BD*(1)C4-H26		0.014864736	0.461547353 Hartree
66	BD*(1)C5-C6		0.020000473	0.428346752 Hartree
67	BD*(1)C5-H23		0.015439349	0.447320360 Hartree
68	BD*(1)C5-H24		0.011843454	0.459690741 Hartree
69	BD*(1)C6-C7		0.018130998	0.663544750 Hartree
70	BD*(2)C6-C7		0.110736164	0.062875544 Hartree
71	BD*(1)C6-C19		0.020509769	0.420718961 Hartree
72	BD*(1)C7-C8		0.019838988	0.525982874 Hartree
73	BD*(1)C7-H18		0.021521818	0.507800849 Hartree
74	BD*(1)C8-C9		0.010345544	0.649423686 Hartree
75	BD*(2)C8-C9		0.143051366	0.047065048 Hartree
76	BD*(1)C8-H17		0.015344846	0.469373481 Hartree
77	BD*(1)C9-C10		0.059259489	0.466421997 Hartree
78	BD*(1)C9-H16		0.011826475	0.471444609 Hartree
79	BD*(1)C10-C11		0.053793283	0.394997523 Hartree
80	BD*(1)C10-O15		0.013024674	0.604725352 Hartree
81	BD*(2)C10-O15		0.167216452	0.032260278 Hartree
82	BD*(1)C11-H12		0.004296838	0.469020232 Hartree
83	BD*(1)C11-H13		0.005839659	0.442592626 Hartree
84	BD*(1)C11-H14		0.005837364	0.442633872 Hartree
85	BD*(1)C19-H20		0.006685439	0.459493475 Hartree
86	BD*(1)C19-H21		0.009752827	0.440874385 Hartree
87	BD*(1)C19-H22		0.009612559	0.437547906 Hartree
88	BD*(1)C28-H29		0.006693264	0.466355366 Hartree
89	BD*(1)C28-H30		0.010345806	0.445709952 Hartree
90	BD*(1)C28-H31		0.010077223	0.445277736 Hartree
91	RY(1)C1	1055	0.002613258	0.831873209 Hartree
92	RY(2)C1	1056	0.000544706	1.743886806 Hartree
93	RY(3)C1	1057	0.000257326	0.973588368 Hartree
94	RY(4)C1	1058	0.000040156	1.583576384 Hartree
95	RY(5)C1	1059	0.000018493	1.323760577 Hartree
96	RY(6)C1	1060	0.000006484	2.056781466 Hartree
97	RY(7)C1	1061	0.000002890	3.399178260 Hartree
98	RY(8)C1	1062	0.000002035	2.248167772 Hartree
99	RY(9)C1	1063	0.000000495	1.711854580 Hartree
100	RY(10)C1	1064	0.000000251	1.868463716 Hartree
101	RY(1)C2	1065	0.004055511	1.218838496 Hartree
102	RY(2)C2	1066	0.002729716	0.911131750 Hartree
103	RY(3)C2	1067	0.002525331	0.939854857 Hartree
104	RY(4)C2	1068	0.000356960	2.226526952 Hartree
105	RY(5)C2	1069	0.000199166	1.898096074 Hartree
106	RY(6)C2	1070	0.000142900	2.577091108 Hartree
107	RY(7)C2	1071	0.000074654	2.694964217 Hartree
108	RY(8)C2	1072	0.000035129	1.821066407 Hartree
109	RY(9)C2	1073	0.000003451	1.839658785 Hartree
110	RY(10)C2	1074	0.000000362	2.736386887 Hartree
111	RY(1)C3	1075	0.004522559	1.196949300 Hartree
112	RY(2)C3	1076	0.002768659	0.839258854 Hartree
113	RY(3)C3	1077	0.001450018	0.877754034 Hartree
114	RY(4)C3	1078	0.000327642	1.313878321 Hartree
115	RY(5)C3	1079	0.000104770	2.446324280 Hartree
116	RY(6)C3	1080	0.000066229	1.868341198 Hartree
117	RY(7)C3	1081	0.000032043	2.531379316 Hartree
118	RY(8)C3	1082	0.000008139	2.940904452 Hartree
119	RY(9)C3	1083	0.000008856	2.442138717 Hartree
120	RY(10)C3	1084	0.000004237	2.147560809 Hartree
121	RY(1)C4	1085	0.004495594	1.064853412 Hartree
122	RY(2)C4	1086	0.001862848	0.958235887 Hartree
123	RY(3)C4	1087	0.000564022	1.507182084 Hartree
124	RY(4)C4	1088	0.000350211	1.448173955 Hartree
125	RY(5)C4	1089	0.000250724	1.659269678 Hartree
126	RY(6)C4	1090	0.000119919	2.090628970 Hartree
127	RY(7)C4	1091	0.000046199	2.054242156 Hartree
128	RY(8)C4	1092	0.000012267	2.295885139 Hartree
129	RY(9)C4	1093	0.000003865	2.008176051 Hartree
130	RY(10)C4	1094	0.000002722	3.520339020 Hartree
131	RY(1)C5	1095	0.005100805	1.081207158 Hartree
132	RY(2)C5	1096	0.001667261	1.018423801 Hartree
133	RY(3)C5	1097	0.000470177	1.531947179 Hartree
134	RY(4)C5	1098	0.000360971	1.458988335 Hartree
135	RY(5)C5	1099	0.000241128	1.971198337 Hartree
136	RY(6)C5	1100	0.000130962	1.703678883 Hartree
137	RY(7)C5	1101	0.000037090	2.223114768 Hartree
138	RY(8)C5	1102	0.000009645	2.065441371 Hartree
139	RY(9)C5	1103	0.000004609	3.388324081 Hartree
140	RY(10)C5	1104	0.000002951	2.206303331 Hartree
141	RY(1)C6	1105	0.004190640	1.210221538 Hartree
142	RY(2)C6	1106	0.003564099	0.893338774 Hartree
143	RY(3)C6	1107	0.002532230	0.992925575 Hartree
144	RY(4)C6	1108	0.000479629	1.641260645 Hartree
145	RY(5)C6	1109	0.000284657	2.158820470 Hartree
146	RY(6)C6	1110	0.000226319	1.989585203 Hartree
147	RY(7)C6	1111	0.000086273	1.866182604 Hartree
148	RY(8)C6	1112	0.000080487	2.132992699 Hartree
149	RY(9)C6	1113	0.000031346	3.979407812 Hartree
150	RY(10)C6	1114	0.000003198	2.205670169 Hartree
151	RY(1)C7	1115	0.005498672	1.211230361 Hartree
152	RY(2)C7	1116	0.003177989	0.909177336 Hartree
153	RY(3)C7	1117	0.000919932	1.121452591 Hartree
154	RY(4)C7	1118	0.000164892	1.744956659 Hartree
155	RY(5)C7	1119	0.000160791	1.445848700 Hartree
156	RY(6)C7	1120	0.000117562	2.156849804 Hartree
157	RY(7)C7	1121	0.000054040	2.878000602 Hartree
158	RY(8)C7	1122	0.000023022	3.138434026 Hartree
159	RY(9)C7	1123	0.000007511	1.805487635 Hartree
160	RY(10)C7	1124	0.000001655	2.305584698 Hartree
161	RY(1)C8	1125	0.006120590	1.195863244 Hartree
162	RY(2)C8	1126	0.002640193	0.869310506 Hartree
163	RY(3)C8	1127	0.000837595	1.859858637 Hartree
164	RY(4)C8	1128	0.000302630	1.258841835 Hartree
165	RY(5)C8	1129	0.000089600	2.464426037 Hartree
166	RY(6)C8	1130	0.000074941	2.419156980 Hartree
167	RY(7)C8	1131	0.000068365	0.997133475 Hartree
168	RY(8)C8	1132	0.000009654	3.302262096 Hartree
169	RY(9)C8	1133	0.000004834	1.770915285 Hartree
170	RY(10)C8	1134	0.000001941	2.374721937 Hartree
171	RY(1)C9	1135	0.005070956	1.188758266 Hartree
172	RY(2)C9	1136	0.002198509	0.915515712 Hartree
173	RY(3)C9	1137	0.000968404	0.674281606 Hartree
174	RY(4)C9	1138	0.000469369	1.211279700 Hartree
175	RY(5)C9	1139	0.000181486	1.936047318 Hartree
176	RY(6)C9	1140	0.000153486	2.404354455 Hartree
177	RY(7)C9	1141	0.000026916	2.119322200 Hartree
178	RY(8)C9	1142	0.000022411	3.951529047 Hartree
179	RY(9)C9	1143	0.000002296	1.760250395 Hartree
180	RY(10)C9	1144	0.000001407	2.355067761 Hartree
181	RY(1)C10	1145	0.015948528	0.808918985 Hartree
182	RY(2)C10	1146	0.005674488	1.451528707 Hartree
183	RY(3)C10	1147	0.002192919	1.525393036 Hartree
184	RY(4)C10	1148	0.001869132	1.951109627 Hartree
185	RY(5)C10	1149	0.000748127	1.546388149 Hartree
186	RY(6)C10	1150	0.000733531	1.928878133 Hartree
187	RY(7)C10	1151	0.000171775	1.878662222 Hartree
188	RY(8)C10	1152	0.000133501	3.637406886 Hartree
189	RY(9)C10	1153	0.000018046	1.551688899 Hartree
190	RY(10)C10	1154	0.000000860	2.243754782 Hartree
191	RY(1)C11	1155	0.002118819	0.796163851 Hartree
192	RY(2)C11	1156	0.000715113	1.034034165 Hartree
193	RY(3)C11	1157	0.000288146	1.582387945 Hartree
194	RY(4)C11	1158	0.000083171	1.395918040 Hartree
195	RY(5)C11	1159	0.000024829	2.057005494 Hartree
196	RY(6)C11	1160	0.000019388	1.632407006 Hartree
197	RY(7)C11	1161	0.000011048	2.892390172 Hartree
198	RY(8)C11	1162	0.000003044	2.774472010 Hartree
199	RY(9)C11	1163	0.000001789	1.342332401 Hartree
200	RY(10)C11	1164	0.000000333	2.154300479 Hartree
201	RY(1)H12	1165	0.001586890	0.655276755 Hartree
202	RY(1)H13	1166	0.000765167	0.660787280 Hartree
203	RY(1)H14	1167	0.000764608	0.660746023 Hartree
204	RY(1)O15	1168	0.002442273	1.241994779 Hartree
205	RY(2)O15	1169	0.000452614	1.041671792 Hartree
206	RY(3)O15	1170	0.000152662	2.055839611 Hartree
207	RY(4)O15	1171	0.000094423	1.458253811 Hartree
208	RY(5)O15	1172	0.000021304	2.852371267 Hartree
209	RY(6)O15	1173	0.000017034	2.004069753 Hartree
210	RY(7)O15	1174	0.000008914	1.840091925 Hartree
211	RY(8)O15	1175	0.000001992	2.618799338 Hartree
212	RY(9)O15	1176	0.000000005	2.006222288 Hartree
213	RY(10)O15	1177	0.000000573	2.630030480 Hartree
214	RY(1)H16	1178	0.000975343	0.612377951 Hartree
215	RY(1)H17	1179	0.001188303	0.668426771 Hartree
216	RY(1)H18	1180	0.002149585	0.733426599 Hartree
217	RY(1)C19	1181	0.002399101	0.837952111 Hartree
218	RY(2)C19	1182	0.000514477	1.630468821 Hartree
219	RY(3)C19	1183	0.000373178	0.778922132 Hartree
220	RY(4)C19	1184	0.000053283	1.722681719 Hartree
221	RY(5)C19	1185	0.000018408	1.809558500 Hartree
222	RY(6)C19	1186	0.000009186	2.007370684 Hartree
223	RY(7)C19	1187	0.000006453	1.559799241 Hartree
224	RY(8)C19	1188	0.000004050	3.406073014 Hartree
225	RY(9)C19	1189	0.000003663	1.976952345 Hartree
226	RY(10)C19	1190	0.000000591	2.011969453 Hartree
227	RY(1)H20	1191	0.000671376	0.721329337 Hartree
228	RY(1)H21	1192	0.000947724	0.707145098 Hartree
229	RY(1)H22	1193	0.001157168	0.667466780 Hartree
230	RY(1)H23	1194	0.001890185	0.677348370 Hartree
231	RY(1)H24	1195	0.001405996	0.701542700 Hartree
232	RY(1)H25	1196	0.001727186	0.672172310 Hartree
233	RY(1)H26	1197	0.001194289	0.790905842 Hartree
234	RY(1)H27	1198	0.001452947	0.650723852 Hartree
235	RY(1)C28	1199	0.002360806	0.850610427 Hartree
236	RY(2)C28	1200	0.000523372	1.709334105 Hartree
237	RY(3)C28	1201	0.000321592	0.816969767 Hartree
238	RY(4)C28	1202	0.000052689	1.578031636 Hartree
239	RY(5)C28	1203	0.000032775	1.143103504 Hartree
240	RY(6)C28	1204	0.000008489	2.153656542 Hartree
241	RY(7)C28	1205	0.000004814	2.534115017 Hartree
242	RY(8)C28	1206	0.000002599	1.937464147 Hartree
243	RY(9)C28	1207	0.000002006	3.094546599 Hartree
244	RY(10)C28	1208	0.000000213	1.942197230 Hartree
245	RY(1)H29	1209	0.000675493	0.725486944 Hartree
246	RY(1)H30	1210	0.001228122	0.670135943 Hartree
247	RY(1)H31	1211	0.001188889	0.670316330 Hartree
248	RY(1)H32	1212	0.000836717	0.677008111 Hartree
249	RY(1)H33	1213	0.001260896	0.672044124 Hartree
250	RY(1)H34	1214	0.001282207	0.671885992 Hartree

Quote

... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON

WebMO Job Summary

513796: t-c pseudoionone C13H20O, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote