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	-582.620569023 Hartree
Dipole Moment	3.4123 Debye
Server	batch (526835)
CPU time	2881.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.0062594	0.03356520063
b	0.2328059	0.00776556894
c	0.1945560	0.00648968961

Molecular Orbitals

Display Range		- / 250
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.11865 Hartree
2	-	2	-10.26156 Hartree
3	-	2	-10.21033 Hartree
4	-	2	-10.20119 Hartree
5	-	2	-10.19188 Hartree
6	-	2	-10.19114 Hartree
7	-	2	-10.19058 Hartree
8	-	2	-10.18994 Hartree
9	-	2	-10.18982 Hartree
10	-	2	-10.18442 Hartree
11	-	2	-10.18107 Hartree
12	-	2	-10.17996 Hartree
13	-	2	-10.17778 Hartree
14	-	2	-10.17612 Hartree
15	-	2	-1.01678 Hartree
16	-	2	-0.83514 Hartree
17	-	2	-0.81028 Hartree
18	-	2	-0.78578 Hartree
19	-	2	-0.75243 Hartree
20	-	2	-0.73528 Hartree
21	-	2	-0.69161 Hartree
22	-	2	-0.69074 Hartree
23	-	2	-0.67825 Hartree
24	-	2	-0.61784 Hartree
25	-	2	-0.59900 Hartree
26	-	2	-0.53389 Hartree
27	-	2	-0.52179 Hartree
28	-	2	-0.50994 Hartree
29	-	2	-0.47703 Hartree
30	-	2	-0.47106 Hartree
31	-	2	-0.45622 Hartree
32	-	2	-0.44150 Hartree
33	-	2	-0.43713 Hartree
34	-	2	-0.43066 Hartree
35	-	2	-0.42979 Hartree
36	-	2	-0.42118 Hartree
37	-	2	-0.41409 Hartree
38	-	2	-0.40083 Hartree
39	-	2	-0.38782 Hartree
40	-	2	-0.38367 Hartree
41	-	2	-0.37709 Hartree
42	-	2	-0.37547 Hartree
43	-	2	-0.37248 Hartree
44	-	2	-0.36757 Hartree
45	-	2	-0.36301 Hartree
46	-	2	-0.35234 Hartree
47	-	2	-0.34168 Hartree
48	-	2	-0.34016 Hartree
49	-	2	-0.32071 Hartree
50	-	2	-0.30810 Hartree
51	-	2	-0.23501 Hartree
52	-	2	-0.23463 Hartree
53	-	2	-0.22088 Hartree
54	-	0	-0.06041 Hartree
55	-	0	0.02702 Hartree
56	-	0	0.03703 Hartree
57	-	0	0.07935 Hartree
58	-	0	0.09460 Hartree
59	-	0	0.10022 Hartree
60	-	0	0.10546 Hartree
61	-	0	0.11414 Hartree
62	-	0	0.11914 Hartree
63	-	0	0.13007 Hartree
64	-	0	0.14229 Hartree
65	-	0	0.14954 Hartree
66	-	0	0.15788 Hartree
67	-	0	0.16195 Hartree
68	-	0	0.16514 Hartree
69	-	0	0.16791 Hartree
70	-	0	0.17446 Hartree
71	-	0	0.17958 Hartree
72	-	0	0.18460 Hartree
73	-	0	0.18879 Hartree
74	-	0	0.19280 Hartree
75	-	0	0.20744 Hartree
76	-	0	0.21414 Hartree
77	-	0	0.22988 Hartree
78	-	0	0.23409 Hartree
79	-	0	0.24345 Hartree
80	-	0	0.24718 Hartree
81	-	0	0.25523 Hartree
82	-	0	0.26343 Hartree
83	-	0	0.28197 Hartree
84	-	0	0.32223 Hartree
85	-	0	0.33724 Hartree
86	-	0	0.33978 Hartree
87	-	0	0.37053 Hartree
88	-	0	0.40245 Hartree
89	-	0	0.44906 Hartree
90	-	0	0.46291 Hartree
91	-	0	0.49202 Hartree
92	-	0	0.49756 Hartree
93	-	0	0.51107 Hartree
94	-	0	0.51966 Hartree
95	-	0	0.53095 Hartree
96	-	0	0.53778 Hartree
97	-	0	0.54303 Hartree
98	-	0	0.55503 Hartree
99	-	0	0.56015 Hartree
100	-	0	0.56507 Hartree
101	-	0	0.57435 Hartree
102	-	0	0.58663 Hartree
103	-	0	0.59665 Hartree
104	-	0	0.60661 Hartree
105	-	0	0.61305 Hartree
106	-	0	0.63105 Hartree
107	-	0	0.63916 Hartree
108	-	0	0.64805 Hartree
109	-	0	0.65962 Hartree
110	-	0	0.66302 Hartree
111	-	0	0.68492 Hartree
112	-	0	0.69946 Hartree
113	-	0	0.70459 Hartree
114	-	0	0.71768 Hartree
115	-	0	0.73076 Hartree
116	-	0	0.73356 Hartree
117	-	0	0.73896 Hartree
118	-	0	0.74653 Hartree
119	-	0	0.74956 Hartree
120	-	0	0.77558 Hartree
121	-	0	0.78350 Hartree
122	-	0	0.80534 Hartree
123	-	0	0.81930 Hartree
124	-	0	0.83095 Hartree
125	-	0	0.83236 Hartree
126	-	0	0.83783 Hartree
127	-	0	0.84737 Hartree
128	-	0	0.86624 Hartree
129	-	0	0.87149 Hartree
130	-	0	0.87923 Hartree
131	-	0	0.89151 Hartree
132	-	0	0.89370 Hartree
133	-	0	0.89883 Hartree
134	-	0	0.90446 Hartree
135	-	0	0.90552 Hartree
136	-	0	0.91887 Hartree
137	-	0	0.92123 Hartree
138	-	0	0.92781 Hartree
139	-	0	0.94614 Hartree
140	-	0	0.94943 Hartree
141	-	0	0.95583 Hartree
142	-	0	0.96145 Hartree
143	-	0	0.97585 Hartree
144	-	0	0.97931 Hartree
145	-	0	0.99326 Hartree
146	-	0	1.01395 Hartree
147	-	0	1.02943 Hartree
148	-	0	1.03426 Hartree
149	-	0	1.03544 Hartree
150	-	0	1.09667 Hartree
151	-	0	1.12157 Hartree
152	-	0	1.15996 Hartree
153	-	0	1.17781 Hartree
154	-	0	1.18727 Hartree
155	-	0	1.20574 Hartree
156	-	0	1.22333 Hartree
157	-	0	1.29310 Hartree
158	-	0	1.30314 Hartree
159	-	0	1.32916 Hartree
160	-	0	1.33573 Hartree
161	-	0	1.35645 Hartree
162	-	0	1.36116 Hartree
163	-	0	1.39895 Hartree
164	-	0	1.40670 Hartree
165	-	0	1.43338 Hartree
166	-	0	1.43916 Hartree
167	-	0	1.44748 Hartree
168	-	0	1.45321 Hartree
169	-	0	1.48430 Hartree
170	-	0	1.52356 Hartree
171	-	0	1.53839 Hartree
172	-	0	1.60182 Hartree
173	-	0	1.64625 Hartree
174	-	0	1.67289 Hartree
175	-	0	1.71068 Hartree
176	-	0	1.73593 Hartree
177	-	0	1.75149 Hartree
178	-	0	1.79791 Hartree
179	-	0	1.81194 Hartree
180	-	0	1.81820 Hartree
181	-	0	1.83199 Hartree
182	-	0	1.84815 Hartree
183	-	0	1.85363 Hartree
184	-	0	1.85648 Hartree
185	-	0	1.88189 Hartree
186	-	0	1.89327 Hartree
187	-	0	1.90574 Hartree
188	-	0	1.91277 Hartree
189	-	0	1.92242 Hartree
190	-	0	1.92785 Hartree
191	-	0	1.96348 Hartree
192	-	0	1.96742 Hartree
193	-	0	1.98695 Hartree
194	-	0	2.00322 Hartree
195	-	0	2.03295 Hartree
196	-	0	2.05272 Hartree
197	-	0	2.06390 Hartree
198	-	0	2.06891 Hartree
199	-	0	2.08838 Hartree
200	-	0	2.12018 Hartree
201	-	0	2.13584 Hartree
202	-	0	2.17150 Hartree
203	-	0	2.17385 Hartree
204	-	0	2.20421 Hartree
205	-	0	2.21843 Hartree
206	-	0	2.22439 Hartree
207	-	0	2.27012 Hartree
208	-	0	2.28018 Hartree
209	-	0	2.28551 Hartree
210	-	0	2.29663 Hartree
211	-	0	2.34080 Hartree
212	-	0	2.36014 Hartree
213	-	0	2.37861 Hartree
214	-	0	2.38968 Hartree
215	-	0	2.39751 Hartree
216	-	0	2.41420 Hartree
217	-	0	2.42713 Hartree
218	-	0	2.44677 Hartree
219	-	0	2.48008 Hartree
220	-	0	2.48849 Hartree
221	-	0	2.50949 Hartree
222	-	0	2.51902 Hartree
223	-	0	2.59980 Hartree
224	-	0	2.62010 Hartree
225	-	0	2.64619 Hartree
226	-	0	2.67550 Hartree
227	-	0	2.70087 Hartree
228	-	0	2.75146 Hartree
229	-	0	2.79405 Hartree
230	-	0	2.86583 Hartree
231	-	0	2.89786 Hartree
232	-	0	2.95371 Hartree
233	-	0	2.98442 Hartree
234	-	0	3.05268 Hartree
235	-	0	3.12570 Hartree
236	-	0	3.16356 Hartree
237	-	0	3.96902 Hartree
238	-	0	4.09109 Hartree
239	-	0	4.10678 Hartree
240	-	0	4.15100 Hartree
241	-	0	4.20909 Hartree
242	-	0	4.21884 Hartree
243	-	0	4.24122 Hartree
244	-	0	4.28496 Hartree
245	-	0	4.31156 Hartree
246	-	0	4.34854 Hartree
247	-	0	4.48600 Hartree
248	-	0	4.50892 Hartree
249	-	0	4.56529 Hartree
250	-	0	4.60041 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.69218
2	C	-0.00986
3	C	-0.23124
4	C	-0.46780
5	C	-0.48268
6	C	0.05623
7	C	-0.27302
8	C	-0.15459
9	C	-0.33518
10	C	0.53541
11	C	-0.76434
12	H	0.25465
13	H	0.24652
14	H	0.24660
15	O	-0.56451
16	H	0.22378
17	H	0.24441
18	H	0.22824
19	C	-0.69911
20	H	0.24070
21	H	0.24210
22	H	0.24523
23	H	0.24536
24	H	0.24521
25	H	0.24772
26	H	0.22877
27	H	0.22164
28	C	-0.69934
29	H	0.23314
30	H	0.23981
31	H	0.23876
32	H	0.23795
33	H	0.23545
34	H	0.23617

Natural Atomic Orbitals

Display Range		- / 250
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994496	-10.177745124 Hartree
2	C1 Val(2s)	1.104415176	-0.177536962 Hartree
3	C1 Ryd(3s)	0.000196530	1.280800051 Hartree
4	C1 Ryd(4s)	0.000025913	4.255999346 Hartree
5	C1 Val(2p)	1.210615562	-0.072833567 Hartree
6	C1 Ryd(3p)	0.001992318	0.644176824 Hartree
7	C1 Val(2p)	1.146425271	-0.061075721 Hartree
8	C1 Ryd(3p)	0.001149634	0.604298123 Hartree
9	C1 Val(2p)	1.222726350	-0.078206949 Hartree
10	C1 Ryd(3p)	0.000417039	0.638438413 Hartree
11	C1 Ryd(3d)	0.001172020	2.224570032 Hartree
12	C1 Ryd(3d)	0.001524299	2.185092357 Hartree
13	C1 Ryd(3d)	0.000799768	2.041229996 Hartree
14	C1 Ryd(3d)	0.000297799	1.952595415 Hartree
15	C1 Ryd(3d)	0.000428260	1.922984433 Hartree
16	C2 Cor(1s)	1.999996595	-10.191092221 Hartree
17	C2 Val(2s)	0.897224968	-0.066585098 Hartree
18	C2 Ryd(3s)	0.000375961	1.003678702 Hartree
19	C2 Ryd(4s)	0.000074435	4.325496819 Hartree
20	C2 Val(2p)	1.085905164	0.014870203 Hartree
21	C2 Ryd(3p)	0.002494521	0.835065740 Hartree
22	C2 Val(2p)	1.021632482	-0.018814210 Hartree
23	C2 Ryd(3p)	0.003636084	1.008523421 Hartree
24	C2 Val(2p)	0.992651048	-0.069105001 Hartree
25	C2 Ryd(3p)	0.002476480	0.759330328 Hartree
26	C2 Ryd(3d)	0.000848925	2.334142738 Hartree
27	C2 Ryd(3d)	0.000962410	2.059357189 Hartree
28	C2 Ryd(3d)	0.000438608	2.060054915 Hartree
29	C2 Ryd(3d)	0.000745336	2.354844927 Hartree
30	C2 Ryd(3d)	0.000395865	2.119338886 Hartree
31	C3 Cor(1s)	1.999996091	-10.176103553 Hartree
32	C3 Val(2s)	0.956251111	-0.077786189 Hartree
33	C3 Ryd(3s)	0.001041645	1.122696811 Hartree
34	C3 Ryd(4s)	0.000061598	4.234846185 Hartree
35	C3 Val(2p)	1.098219233	0.014308234 Hartree
36	C3 Ryd(3p)	0.002299489	0.779667187 Hartree
37	C3 Val(2p)	1.108567495	-0.033265237 Hartree
38	C3 Ryd(3p)	0.003803139	0.987293496 Hartree
39	C3 Val(2p)	1.054461138	-0.078951211 Hartree
40	C3 Ryd(3p)	0.002939673	0.740565914 Hartree
41	C3 Ryd(3d)	0.000969276	2.301672618 Hartree
42	C3 Ryd(3d)	0.000873393	2.035362691 Hartree
43	C3 Ryd(3d)	0.000572922	1.995206403 Hartree
44	C3 Ryd(3d)	0.000767859	2.320045541 Hartree
45	C3 Ryd(3d)	0.000419470	2.091757259 Hartree
46	C4 Cor(1s)	1.999994041	-10.189781748 Hartree
47	C4 Val(2s)	1.039586641	-0.155162673 Hartree
48	C4 Ryd(3s)	0.000794579	1.428713753 Hartree
49	C4 Ryd(4s)	0.000033869	4.353714999 Hartree
50	C4 Val(2p)	1.149149974	-0.065559598 Hartree
51	C4 Ryd(3p)	0.003658522	0.842152783 Hartree
52	C4 Val(2p)	1.141776877	-0.061879417 Hartree
53	C4 Ryd(3p)	0.002405071	0.788707532 Hartree
54	C4 Val(2p)	1.125386517	-0.063808174 Hartree
55	C4 Ryd(3p)	0.000901253	0.640947761 Hartree
56	C4 Ryd(3d)	0.001141673	2.275704596 Hartree
57	C4 Ryd(3d)	0.001294591	2.213803173 Hartree
58	C4 Ryd(3d)	0.000984099	2.133568184 Hartree
59	C4 Ryd(3d)	0.000315570	1.959255983 Hartree
60	C4 Ryd(3d)	0.000374648	1.973037591 Hartree
61	C5 Cor(1s)	1.999994041	-10.191835670 Hartree
62	C5 Val(2s)	1.039100279	-0.158906736 Hartree
63	C5 Ryd(3s)	0.000651997	1.475101361 Hartree
64	C5 Ryd(4s)	0.000034187	4.314911844 Hartree
65	C5 Val(2p)	1.147398427	-0.071312987 Hartree
66	C5 Ryd(3p)	0.003294934	0.858838250 Hartree
67	C5 Val(2p)	1.146223227	-0.068428666 Hartree
68	C5 Ryd(3p)	0.002978759	0.811544689 Hartree
69	C5 Val(2p)	1.137760988	-0.070348696 Hartree
70	C5 Ryd(3p)	0.001136985	0.675527791 Hartree
71	C5 Ryd(3d)	0.001191107	2.273252759 Hartree
72	C5 Ryd(3d)	0.001240672	2.206090989 Hartree
73	C5 Ryd(3d)	0.000965471	2.119494166 Hartree
74	C5 Ryd(3d)	0.000293328	2.005427913 Hartree
75	C5 Ryd(3d)	0.000416375	1.962738382 Hartree
76	C6 Cor(1s)	1.999996034	-10.210286659 Hartree
77	C6 Val(2s)	0.900199945	-0.084179007 Hartree
78	C6 Ryd(3s)	0.000806444	1.090654236 Hartree
79	C6 Ryd(4s)	0.000060980	4.341316125 Hartree
80	C6 Val(2p)	1.067929350	-0.001419579 Hartree
81	C6 Ryd(3p)	0.002722603	0.881698559 Hartree
82	C6 Val(2p)	1.029349902	-0.021156962 Hartree
83	C6 Ryd(3p)	0.003923081	1.080488706 Hartree
84	C6 Val(2p)	0.932121810	-0.090082133 Hartree
85	C6 Ryd(3p)	0.003293805	0.733920782 Hartree
86	C6 Ryd(3d)	0.000800083	2.371231902 Hartree
87	C6 Ryd(3d)	0.000864416	2.043360747 Hartree
88	C6 Ryd(3d)	0.000357480	1.950555564 Hartree
89	C6 Ryd(3d)	0.000848871	2.362176013 Hartree
90	C6 Ryd(3d)	0.000498702	2.181857957 Hartree
91	C7 Cor(1s)	1.999996456	-10.189925908 Hartree
92	C7 Val(2s)	0.956319705	-0.080938025 Hartree
93	C7 Ryd(3s)	0.000783519	1.240130002 Hartree
94	C7 Ryd(4s)	0.000055134	4.014458261 Hartree
95	C7 Val(2p)	1.117012057	-0.012906397 Hartree
96	C7 Ryd(3p)	0.003556962	0.856233725 Hartree
97	C7 Val(2p)	1.130381703	-0.032797786 Hartree
98	C7 Ryd(3p)	0.004244220	1.009857255 Hartree
99	C7 Val(2p)	1.056185941	-0.099460770 Hartree
100	C7 Ryd(3p)	0.000906165	0.667114369 Hartree
101	C7 Ryd(3d)	0.001009027	2.373390927 Hartree
102	C7 Ryd(3d)	0.000749845	2.010712190 Hartree
103	C7 Ryd(3d)	0.000384337	1.892726468 Hartree
104	C7 Ryd(3d)	0.000808211	2.338761172 Hartree
105	C7 Ryd(3d)	0.000623383	2.153616611 Hartree
106	C8 Cor(1s)	1.999996447	-10.201152712 Hartree
107	C8 Val(2s)	0.971216240	-0.091030636 Hartree
108	C8 Ryd(3s)	0.001193631	1.121693249 Hartree
109	C8 Ryd(4s)	0.000054820	4.104444817 Hartree
110	C8 Val(2p)	1.105628932	-0.013314586 Hartree
111	C8 Ryd(3p)	0.003891142	0.885931720 Hartree
112	C8 Val(2p)	1.136560584	-0.028767372 Hartree
113	C8 Ryd(3p)	0.005305358	1.034987258 Hartree
114	C8 Val(2p)	0.926411217	-0.095989551 Hartree
115	C8 Ryd(3p)	0.000618359	0.665966994 Hartree
116	C8 Ryd(3d)	0.000948808	2.368036280 Hartree
117	C8 Ryd(3d)	0.000830642	2.010778982 Hartree
118	C8 Ryd(3d)	0.000469093	1.899519000 Hartree
119	C8 Ryd(3d)	0.000847862	2.373790610 Hartree
120	C8 Ryd(3d)	0.000616374	2.131321129 Hartree
121	C9 Cor(1s)	1.999996460	-10.184402530 Hartree
122	C9 Val(2s)	0.998393364	-0.106629600 Hartree
123	C9 Ryd(3s)	0.001314397	1.052926387 Hartree
124	C9 Ryd(4s)	0.000085675	4.208292358 Hartree
125	C9 Val(2p)	1.116502568	-0.016418725 Hartree
126	C9 Ryd(3p)	0.002993799	0.854728699 Hartree
127	C9 Val(2p)	1.133633997	-0.040422867 Hartree
128	C9 Ryd(3p)	0.004134879	1.010404545 Hartree
129	C9 Val(2p)	1.073381194	-0.101327158 Hartree
130	C9 Ryd(3p)	0.001459769	0.673793126 Hartree
131	C9 Ryd(3d)	0.001068552	2.329806531 Hartree
132	C9 Ryd(3d)	0.000525242	2.019992406 Hartree
133	C9 Ryd(3d)	0.000350498	1.906617287 Hartree
134	C9 Ryd(3d)	0.000746849	2.356084338 Hartree
135	C9 Ryd(3d)	0.000595350	2.141982299 Hartree
136	C10 Cor(1s)	1.999996083	-10.261531025 Hartree
137	C10 Val(2s)	0.856029710	-0.095177064 Hartree
138	C10 Ryd(3s)	0.003966532	1.270831608 Hartree
139	C10 Ryd(4s)	0.000192452	3.748446314 Hartree
140	C10 Val(2p)	0.942502804	0.001099368 Hartree
141	C10 Ryd(3p)	0.008131803	0.937800380 Hartree
142	C10 Val(2p)	0.863173027	0.040656319 Hartree
143	C10 Ryd(3p)	0.013352997	0.745892904 Hartree
144	C10 Val(2p)	0.766543698	-0.082903821 Hartree
145	C10 Ryd(3p)	0.003060081	0.651767060 Hartree
146	C10 Ryd(3d)	0.001804224	2.388084582 Hartree
147	C10 Ryd(3d)	0.000889730	2.027406422 Hartree
148	C10 Ryd(3d)	0.001449418	2.115937269 Hartree
149	C10 Ryd(3d)	0.002787712	2.444798650 Hartree
150	C10 Ryd(3d)	0.000712204	2.215278211 Hartree
151	C11 Cor(1s)	1.999994410	-10.179922003 Hartree
152	C11 Val(2s)	1.138177767	-0.198927955 Hartree
153	C11 Ryd(3s)	0.000255408	1.366984188 Hartree
154	C11 Ryd(4s)	0.000021013	4.176725795 Hartree
155	C11 Val(2p)	1.121584234	-0.070759885 Hartree
156	C11 Ryd(3p)	0.000855983	0.547532396 Hartree
157	C11 Val(2p)	1.264478257	-0.087559833 Hartree
158	C11 Ryd(3p)	0.002088072	0.698927547 Hartree
159	C11 Val(2p)	1.232509137	-0.088962292 Hartree
160	C11 Ryd(3p)	0.000237471	0.629844120 Hartree
161	C11 Ryd(3d)	0.000761077	2.072171969 Hartree
162	C11 Ryd(3d)	0.000404009	1.928990572 Hartree
163	C11 Ryd(3d)	0.000888457	1.975786636 Hartree
164	C11 Ryd(3d)	0.001007797	2.153857293 Hartree
165	C11 Ryd(3d)	0.001072632	2.127726568 Hartree
166	H12 Val(1s)	0.743725551	0.115333926 Hartree
167	H12 Ryd(2s)	0.001621032	0.656184335 Hartree
168	H13 Val(1s)	0.752703624	0.088394415 Hartree
169	H13 Ryd(2s)	0.000773562	0.660185689 Hartree
170	H14 Val(1s)	0.752621949	0.088491391 Hartree
171	H14 Ryd(2s)	0.000773565	0.660100453 Hartree
172	O15 Cor(1s)	1.999997917	-19.118562307 Hartree
173	O15 Val(2s)	1.700439584	-0.645255025 Hartree
174	O15 Ryd(3s)	0.000417287	1.913383330 Hartree
175	O15 Ryd(4s)	0.000030278	3.616888126 Hartree
176	O15 Val(2p)	1.788161780	-0.239785132 Hartree
177	O15 Ryd(3p)	0.002007771	1.214569724 Hartree
178	O15 Val(2p)	1.663712928	-0.250798655 Hartree
179	O15 Ryd(3p)	0.000899826	1.247494314 Hartree
180	O15 Val(2p)	1.396531333	-0.223940787 Hartree
181	O15 Ryd(3p)	0.000496726	1.057536877 Hartree
182	O15 Ryd(3d)	0.003436938	2.307471289 Hartree
183	O15 Ryd(3d)	0.001128264	1.953220827 Hartree
184	O15 Ryd(3d)	0.002762103	2.082247552 Hartree
185	O15 Ryd(3d)	0.003002442	2.200800784 Hartree
186	O15 Ryd(3d)	0.001483723	2.019077803 Hartree
187	H16 Val(1s)	0.775157047	0.095536036 Hartree
188	H16 Ryd(2s)	0.001062282	0.613266680 Hartree
189	H17 Val(1s)	0.753081619	0.115601569 Hartree
190	H17 Ryd(2s)	0.002506873	0.711794039 Hartree
191	H18 Val(1s)	0.770382330	0.096822698 Hartree
192	H18 Ryd(2s)	0.001376186	0.628466085 Hartree
193	C19 Cor(1s)	1.999994435	-10.190541368 Hartree
194	C19 Val(2s)	1.104181754	-0.190498441 Hartree
195	C19 Ryd(3s)	0.000182775	1.288154745 Hartree
196	C19 Ryd(4s)	0.000026009	4.256818745 Hartree
197	C19 Val(2p)	1.227012494	-0.089344217 Hartree
198	C19 Ryd(3p)	0.002289953	0.646017389 Hartree
199	C19 Val(2p)	1.118636526	-0.068361495 Hartree
200	C19 Ryd(3p)	0.001176863	0.572037406 Hartree
201	C19 Val(2p)	1.241045220	-0.095486071 Hartree
202	C19 Ryd(3p)	0.000337632	0.638754708 Hartree
203	C19 Ryd(3d)	0.000963394	2.174454916 Hartree
204	C19 Ryd(3d)	0.001335045	2.117668396 Hartree
205	C19 Ryd(3d)	0.000557108	1.901518584 Hartree
206	C19 Ryd(3d)	0.000578151	2.061221722 Hartree
207	C19 Ryd(3d)	0.000794915	2.038206244 Hartree
208	H20 Val(1s)	0.758472374	0.095947973 Hartree
209	H20 Ryd(2s)	0.000824514	0.665916080 Hartree
210	H21 Val(1s)	0.756883103	0.086687398 Hartree
211	H21 Ryd(2s)	0.001021071	0.696854618 Hartree
212	H22 Val(1s)	0.753614346	0.086412828 Hartree
213	H22 Ryd(2s)	0.001154293	0.666392906 Hartree
214	H23 Val(1s)	0.752901867	0.098959997 Hartree
215	H23 Ryd(2s)	0.001735599	0.676413074 Hartree
216	H24 Val(1s)	0.753530189	0.105976977 Hartree
217	H24 Ryd(2s)	0.001264029	0.740856489 Hartree
218	H25 Val(1s)	0.750707297	0.104960834 Hartree
219	H25 Ryd(2s)	0.001573514	0.682523355 Hartree
220	H26 Val(1s)	0.770038665	0.102389202 Hartree
221	H26 Ryd(2s)	0.001194267	0.774206181 Hartree
222	H27 Val(1s)	0.776932552	0.106189314 Hartree
223	H27 Ryd(2s)	0.001425029	0.651245590 Hartree
224	C28 Cor(1s)	1.999994413	-10.181037869 Hartree
225	C28 Val(2s)	1.101287644	-0.178482380 Hartree
226	C28 Ryd(3s)	0.000204476	1.299046941 Hartree
227	C28 Ryd(4s)	0.000024771	4.260930277 Hartree
228	C28 Val(2p)	1.195873284	-0.074421386 Hartree
229	C28 Ryd(3p)	0.001593719	0.627762137 Hartree
230	C28 Val(2p)	1.171748300	-0.065866787 Hartree
231	C28 Ryd(3p)	0.001374301	0.627915266 Hartree
232	C28 Val(2p)	1.222684487	-0.081091069 Hartree
233	C28 Ryd(3p)	0.000373147	0.638229246 Hartree
234	C28 Ryd(3d)	0.001145276	2.214596944 Hartree
235	C28 Ryd(3d)	0.001479688	2.189160614 Hartree
236	C28 Ryd(3d)	0.000765444	2.028732488 Hartree
237	C28 Ryd(3d)	0.000330365	1.956395329 Hartree
238	C28 Ryd(3d)	0.000463588	1.922342651 Hartree
239	H29 Val(1s)	0.766188313	0.104754186 Hartree
240	H29 Ryd(2s)	0.000675603	0.722721137 Hartree
241	H30 Val(1s)	0.758969923	0.093919385 Hartree
242	H30 Ryd(2s)	0.001216735	0.670390375 Hartree
243	H31 Val(1s)	0.760060437	0.092807524 Hartree
244	H31 Ryd(2s)	0.001181891	0.670373126 Hartree
245	H32 Val(1s)	0.761225827	0.106656054 Hartree
246	H32 Ryd(2s)	0.000828852	0.676940745 Hartree
247	H33 Val(1s)	0.763299319	0.094976242 Hartree
248	H33 Ryd(2s)	0.001248425	0.672547948 Hartree
249	H34 Val(1s)	0.762561993	0.095677300 Hartree
250	H34 Ryd(2s)	0.001268253	0.672550765 Hartree

Natural Hybrid Orbitals

Display Range		- / 250
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994496	-10.177745124 Hartree
2	CR(1)C2 s(100.00%)	1.999996595	-10.191092221 Hartree
3	CR(1)C3 s(100.00%)	1.999996091	-10.176103553 Hartree
4	CR(1)C4 s(100.00%)	1.999994041	-10.189781748 Hartree
5	CR(1)C5 s(100.00%)	1.999994041	-10.191835670 Hartree
6	CR(1)C6 s(100.00%)	1.999996034	-10.210286659 Hartree
7	CR(1)C7 s(100.00%)	1.999996456	-10.189925908 Hartree
8	CR(1)C8 s(100.00%)	1.999996447	-10.201152712 Hartree
9	CR(1)C9 s(100.00%)	1.999996460	-10.184402530 Hartree
10	CR(1)C10 s(100.00%)	1.999996083	-10.261531025 Hartree
11	CR(1)C11 s(100.00%)	1.999994410	-10.179922003 Hartree
12	CR(1)O15 s(100.00%)	1.999997917	-19.118562307 Hartree
13	CR(1)C19 s(100.00%)	1.999994435	-10.190541368 Hartree
14	CR(1)C28 s(100.00%)	1.999994413	-10.181037869 Hartree
15	LP(1)O15 s(57.95%)p0.72(42.00%)d0.00(0.05%)	1.978201595	-0.528910593 Hartree
16	LP(2)O15 s(0.01%)p99.99(99.82%)d14.67(0.17%)	1.887637737	-0.237341823 Hartree
17	BD(1)C1(C2) 1s(29.30%)p2.41(70.64%)d0.00(0.06%)	0.994986951	-0.047064304 Hartree
18	BD(1)C2(C1) 2s(30.42%)p2.29(69.53%)d0.00(0.05%)	1.001893217	-0.043519935 Hartree
19	BD(1)C1(H32) 1s(24.26%)p3.12(75.66%)d0.00(0.08%)	1.234560413	-0.107026225 Hartree
20	BD(1)H32(C1) 32s(100.00%)	0.761225481	0.107047425 Hartree
21	BD(1)C1(H33) 1s(23.20%)p3.31(76.72%)d0.00(0.08%)	1.229202939	-0.109483286 Hartree
22	BD(1)H33(C1) 33s(100.00%)	0.763296122	0.096167002 Hartree
23	BD(1)C1(H34) 1s(23.22%)p3.30(76.70%)d0.00(0.08%)	1.229946142	-0.109477214 Hartree
24	BD(1)H34(C1) 34s(100.00%)	0.762558657	0.096894385 Hartree
25	BD(1)C2(C3) 2s(38.75%)p1.58(61.20%)d0.00(0.05%)	1.011732212	0.041832587 Hartree
26	BD(1)C3(C2) 3s(39.80%)p1.51(60.13%)d0.00(0.07%)	0.989189815	0.054520742 Hartree
27	BD(2)C2(C3) 2s(0.01%)p99.99(99.91%)d6.19(0.07%)	0.985573994	-0.083212394 Hartree
28	BD(2)C3(C2) 3s(0.02%)p99.99(99.91%)d2.70(0.07%)	1.035107662	-0.090939381 Hartree
29	BD(1)C2(C28) 2s(30.76%)p2.25(69.19%)d0.00(0.05%)	1.000540264	-0.046346960 Hartree
30	BD(1)C28(C2) 28s(29.19%)p2.42(70.75%)d0.00(0.06%)	1.002558119	-0.049334391 Hartree
31	BD(1)C3(C4) 3s(33.14%)p2.02(66.80%)d0.00(0.05%)	0.982150213	-0.029918208 Hartree
32	BD(1)C4(C3) 4s(28.12%)p2.55(71.83%)d0.00(0.05%)	1.013363552	-0.045206400 Hartree
33	BD(1)C3(H27) 3s(27.00%)p2.70(72.91%)d0.00(0.09%)	1.215471971	-0.092836215 Hartree
34	BD(1)H27(C3) 27s(100.00%)	0.776926535	0.107724508 Hartree
35	BD(1)C4(C5) 4s(26.00%)p2.85(73.96%)d0.00(0.05%)	0.982105827	-0.064421491 Hartree
36	BD(1)C5(C4) 5s(26.31%)p2.80(73.65%)d0.00(0.04%)	1.002229290	-0.070313946 Hartree
37	BD(1)C4(H25) 4s(22.53%)p3.44(77.39%)d0.00(0.09%)	1.238365414	-0.110991616 Hartree
38	BD(1)H25(C4) 25s(100.00%)	0.750701125	0.106631383 Hartree
39	BD(1)C4(H26) 4s(23.38%)p3.27(76.54%)d0.00(0.08%)	1.226267172	-0.108888643 Hartree
40	BD(1)H26(C4) 26s(100.00%)	0.770035418	0.103576300 Hartree
41	BD(1)C5(C6) 5s(27.75%)p2.60(72.19%)d0.00(0.06%)	0.995563194	-0.052268516 Hartree
42	BD(1)C6(C5) 6s(31.49%)p2.17(68.46%)d0.00(0.05%)	1.004926733	-0.055111262 Hartree
43	BD(1)C5(H23) 5s(22.63%)p3.41(77.28%)d0.00(0.09%)	1.238111011	-0.115293756 Hartree
44	BD(1)H23(C5) 23s(100.00%)	0.752895329	0.100667730 Hartree
45	BD(1)C5(H24) 5s(23.29%)p3.29(76.62%)d0.00(0.08%)	1.239160193	-0.114602714 Hartree
46	BD(1)H24(C5) 24s(100.00%)	0.753527155	0.107156010 Hartree
47	BD(1)C6(C7) 6s(37.77%)p1.65(62.17%)d0.00(0.06%)	1.002587085	0.022800075 Hartree
48	BD(1)C7(C6) 7s(38.69%)p1.58(61.24%)d0.00(0.07%)	0.996896227	0.025956131 Hartree
49	BD(2)C6(C7) 6s(0.00%)p1.00(99.92%)d0.00(0.07%)	0.920996721	-0.097754108 Hartree
50	BD(2)C7(C6) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.044469463	-0.104906206 Hartree
51	BD(1)C6(C19) 6s(30.67%)p2.26(69.28%)d0.00(0.05%)	1.003722641	-0.058882147 Hartree
52	BD(1)C19(C6) 19s(29.17%)p2.43(70.76%)d0.00(0.06%)	0.993623907	-0.059834403 Hartree
53	BD(1)C7(C8) 7s(33.81%)p1.96(66.13%)d0.00(0.06%)	0.998005623	-0.020258261 Hartree
54	BD(1)C8(C7) 8s(34.34%)p1.91(65.60%)d0.00(0.06%)	0.998406684	-0.019852547 Hartree
55	BD(1)C7(H18) 7s(27.48%)p2.64(72.44%)d0.00(0.08%)	1.224368812	-0.109859768 Hartree
56	BD(1)H18(C7) 18s(100.00%)	0.770376062	0.098364643 Hartree
57	BD(1)C8(C9) 8s(37.58%)p1.66(62.35%)d0.00(0.06%)	1.003784488	0.022279147 Hartree
58	BD(1)C9(C8) 9s(38.19%)p1.62(61.75%)d0.00(0.06%)	0.989941795	0.028367515 Hartree
59	BD(2)C8(C9) 8s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.896559555	-0.100770189 Hartree
60	BD(2)C9(C8) 9s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.061432142	-0.109060643 Hartree
61	BD(1)C8(H17) 8s(28.05%)p2.56(71.86%)d0.00(0.08%)	1.244768733	-0.113329549 Hartree
62	BD(1)H17(C8) 17s(100.00%)	0.753060827	0.118513237 Hartree
63	BD(1)C9(C10) 9s(32.45%)p2.08(67.49%)d0.00(0.06%)	1.051071409	-0.054054010 Hartree
64	BD(1)C10(C9) 10s(34.99%)p1.86(64.95%)d0.00(0.06%)	0.992267065	-0.045598392 Hartree
65	BD(1)C9(H16) 9s(29.33%)p2.41(70.59%)d0.00(0.08%)	1.223511677	-0.112433154 Hartree
66	BD(1)H16(C9) 16s(100.00%)	0.775151982	0.096919336 Hartree
67	BD(1)C10(C11) 10s(33.95%)p1.94(65.99%)d0.00(0.06%)	0.992736618	-0.066894876 Hartree
68	BD(1)C11(C10) 11s(27.50%)p2.63(72.43%)d0.00(0.06%)	1.052648695	-0.077650294 Hartree
69	BD(1)C10(O15) 10s(30.93%)p2.23(68.90%)d0.01(0.17%)	0.689265444	0.101188518 Hartree
70	BD(1)O15(C10) 15s(42.01%)p1.37(57.68%)d0.01(0.30%)	1.318889243	-0.370112842 Hartree
71	BD(2)C10(O15) 10s(0.00%)p1.00(99.78%)d0.00(0.22%)	0.761828877	-0.095637668 Hartree
72	BD(2)O15(C10) 15s(0.00%)p1.00(99.73%)d0.00(0.27%)	1.376688761	-0.220390151 Hartree
73	BD(1)C11(H12) 11s(25.01%)p2.99(74.91%)d0.00(0.08%)	1.251395847	-0.114353688 Hartree
74	BD(1)H12(C11) 12s(100.00%)	0.743724420	0.116062233 Hartree
75	BD(1)C11(H13) 11s(23.73%)p3.21(76.19%)d0.00(0.08%)	1.228558326	-0.119070510 Hartree
76	BD(1)H13(C11) 13s(100.00%)	0.752703278	0.088789058 Hartree
77	BD(1)C11(H14) 11s(23.73%)p3.21(76.19%)d0.00(0.08%)	1.228643143	-0.119065196 Hartree
78	BD(1)H14(C11) 14s(100.00%)	0.752621602	0.088886553 Hartree
79	BD(1)C19(H20) 19s(24.34%)p3.10(75.58%)d0.00(0.08%)	1.237492505	-0.120693872 Hartree
80	BD(1)H20(C19) 20s(100.00%)	0.758471959	0.096378084 Hartree
81	BD(1)C19(H21) 19s(23.30%)p3.29(76.61%)d0.00(0.08%)	1.231102811	-0.122384962 Hartree
82	BD(1)H21(C19) 21s(100.00%)	0.756881000	0.087661292 Hartree
83	BD(1)C19(H22) 19s(23.16%)p3.31(76.76%)d0.00(0.08%)	1.233306063	-0.123801369 Hartree
84	BD(1)H22(C19) 22s(100.00%)	0.753611541	0.087538270 Hartree
85	BD(1)C28(H29) 28s(24.51%)p3.08(75.41%)d0.00(0.08%)	1.230223535	-0.108588890 Hartree
86	BD(1)H29(C28) 29s(100.00%)	0.766188132	0.105035259 Hartree
87	BD(1)C28(H30) 28s(23.15%)p3.32(76.77%)d0.00(0.08%)	1.232233375	-0.112826808 Hartree
88	BD(1)H30(C28) 30s(100.00%)	0.758966906	0.095081351 Hartree
89	BD(1)C28(H31) 28s(23.13%)p3.32(76.79%)d0.00(0.08%)	1.231026575	-0.112756669 Hartree
90	BD(1)H31(C28) 31s(100.00%)	0.760057756	0.093901639 Hartree
91	RY(1)C1 s(0.35%)p99.99(92.20%)d21.40(7.45%)	0.002617783	0.830650018 Hartree
92	RY(2)C1 s(0.03%)p99.99(26.20%)d99.99(73.78%)	0.000544468	1.737318786 Hartree
93	RY(3)C1 s(40.65%)p1.36(55.22%)d0.10(4.14%)	0.000256595	0.974421215 Hartree
94	RY(4)C1 s(54.13%)p0.70(38.14%)d0.14(7.72%)	0.000040117	1.583136256 Hartree
95	RY(5)C1 s(0.39%)p99.99(45.77%)d99.99(53.85%)	0.000018405	1.327129020 Hartree
96	RY(6)C1 s(5.04%)p0.60(3.01%)d18.23(91.95%)	0.000006455	2.060209249 Hartree
97	RY(7)C1 s(84.31%)p0.04(3.46%)d0.15(12.23%)	0.000002897	3.383014351 Hartree
98	RY(8)C1 s(10.11%)p0.35(3.52%)d8.54(86.36%)	0.000002068	2.259091462 Hartree
99	RY(9)C1 s(0.66%)p30.60(20.10%)d99.99(79.25%)	0.000000466	1.702675534 Hartree
100	RY(10)C1 s(4.35%)p2.91(12.68%)d19.05(82.97%)	0.000000238	1.875936929 Hartree
101	RY(1)C2 s(0.01%)p99.99(92.63%)d99.99(7.35%)	0.004064112	1.217400130 Hartree
102	RY(2)C2 s(1.31%)p64.81(84.85%)d10.57(13.84%)	0.002721499	0.911583208 Hartree
103	RY(3)C2 s(6.30%)p13.72(86.47%)d1.15(7.23%)	0.002522951	0.939088870 Hartree
104	RY(4)C2 s(9.61%)p0.14(1.33%)d9.27(89.07%)	0.000358683	2.224572619 Hartree
105	RY(5)C2 s(0.01%)p0.00(0.00%)d1.00(99.99%)	0.000200189	1.896823136 Hartree
106	RY(6)C2 s(58.33%)p0.07(3.82%)d0.65(37.85%)	0.000142834	2.573182508 Hartree
107	RY(7)C2 s(35.73%)p0.19(6.78%)d1.61(57.49%)	0.000074017	2.703869197 Hartree
108	RY(8)C2 s(2.07%)p7.85(16.25%)d39.45(81.68%)	0.000034458	1.819067015 Hartree
109	RY(9)C2 s(50.58%)p0.10(5.10%)d0.88(44.31%)	0.000003518	1.834017842 Hartree
110	RY(10)C2 s(36.11%)p0.08(2.93%)d1.69(60.96%)	0.000000336	2.731841735 Hartree
111	RY(1)C3 s(2.19%)p41.26(90.26%)d3.45(7.55%)	0.004525462	1.195068347 Hartree
112	RY(2)C3 s(3.01%)p29.46(88.69%)d2.76(8.30%)	0.002803632	0.833529615 Hartree
113	RY(3)C3 s(0.84%)p99.99(91.60%)d8.97(7.55%)	0.001460212	0.878541180 Hartree
114	RY(4)C3 s(82.13%)p0.04(2.89%)d0.18(14.99%)	0.000317273	1.316533413 Hartree
115	RY(5)C3 s(22.84%)p0.25(5.60%)d3.13(71.56%)	0.000103165	2.465903558 Hartree
116	RY(6)C3 s(6.20%)p1.84(11.40%)d13.30(82.40%)	0.000065062	1.854934232 Hartree
117	RY(7)C3 s(21.14%)p0.30(6.43%)d3.43(72.43%)	0.000032280	2.525769775 Hartree
118	RY(8)C3 s(53.69%)p0.04(2.40%)d0.82(43.91%)	0.000007875	3.388984823 Hartree
119	RY(9)C3 s(3.75%)p0.12(0.45%)d25.54(95.80%)	0.000008641	1.987534861 Hartree
120	RY(10)C3 s(4.24%)p0.12(0.53%)d22.48(95.24%)	0.000004177	2.145792960 Hartree
121	RY(1)C4 s(0.03%)p99.99(94.66%)d99.99(5.31%)	0.004448120	1.055968671 Hartree
122	RY(2)C4 s(5.81%)p13.76(79.96%)d2.45(14.23%)	0.001853714	0.964841366 Hartree
123	RY(3)C4 s(40.24%)p0.58(23.30%)d0.91(36.46%)	0.000578833	1.501835734 Hartree
124	RY(4)C4 s(1.16%)p44.30(51.43%)d40.84(47.41%)	0.000375101	1.269222090 Hartree
125	RY(5)C4 s(38.93%)p0.23(8.91%)d1.34(52.16%)	0.000260105	1.769716736 Hartree
126	RY(6)C4 s(16.90%)p0.65(10.92%)d4.27(72.19%)	0.000119744	2.104025577 Hartree
127	RY(7)C4 s(17.47%)p1.12(19.59%)d3.60(62.94%)	0.000046523	2.232798699 Hartree
128	RY(8)C4 s(8.58%)p1.08(9.26%)d9.57(82.15%)	0.000012452	2.086260197 Hartree
129	RY(9)C4 s(4.52%)p0.03(0.16%)d21.08(95.32%)	0.000004593	2.123043041 Hartree
130	RY(10)C4 s(66.34%)p0.03(2.10%)d0.48(31.56%)	0.000002735	3.484992531 Hartree
131	RY(1)C5 s(0.09%)p99.99(94.71%)d57.28(5.20%)	0.004616527	1.114796041 Hartree
132	RY(2)C5 s(4.45%)p17.91(79.77%)d3.54(15.77%)	0.001773539	0.985319288 Hartree
133	RY(3)C5 s(62.28%)p0.22(13.81%)d0.38(23.91%)	0.000481994	1.538314659 Hartree
134	RY(4)C5 s(9.07%)p4.17(37.86%)d5.85(53.07%)	0.000318578	1.560918647 Hartree
135	RY(5)C5 s(10.16%)p0.15(1.51%)d8.70(88.33%)	0.000210056	1.977571038 Hartree
136	RY(6)C5 s(12.39%)p3.53(43.71%)d3.54(43.90%)	0.000163331	1.543809846 Hartree
137	RY(7)C5 s(15.89%)p1.27(20.13%)d4.03(63.98%)	0.000037042	2.267135350 Hartree
138	RY(8)C5 s(8.86%)p0.57(5.08%)d9.72(86.06%)	0.000012894	2.277194945 Hartree
139	RY(9)C5 s(13.93%)p0.06(0.88%)d6.12(85.19%)	0.000005464	2.309458743 Hartree
140	RY(10)C5 s(62.88%)p0.04(2.80%)d0.55(34.32%)	0.000003623	3.111891431 Hartree
141	RY(1)C6 s(0.45%)p99.99(92.28%)d16.09(7.27%)	0.004205897	1.203946111 Hartree
142	RY(2)C6 s(1.14%)p78.44(89.38%)d8.32(9.48%)	0.003660970	0.895745420 Hartree
143	RY(3)C6 s(6.87%)p12.74(87.58%)d0.81(5.55%)	0.002470625	0.978054968 Hartree
144	RY(4)C6 s(57.37%)p0.01(0.66%)d0.73(41.97%)	0.000510185	1.663356247 Hartree
145	RY(5)C6 s(3.69%)p0.58(2.15%)d25.55(94.17%)	0.000284301	2.069435635 Hartree
146	RY(6)C6 s(30.48%)p0.19(5.68%)d2.09(63.84%)	0.000205900	2.100446034 Hartree
147	RY(7)C6 s(0.03%)p99.99(8.79%)d99.99(91.19%)	0.000101318	2.055548762 Hartree
148	RY(8)C6 s(7.86%)p1.51(11.89%)d10.22(80.25%)	0.000074812	1.912440499 Hartree
149	RY(9)C6 s(90.94%)p0.02(1.68%)d0.08(7.38%)	0.000025648	3.960542604 Hartree
150	RY(10)C6 s(1.24%)p0.07(0.09%)d79.43(98.67%)	0.000004635	2.189854072 Hartree
151	RY(1)C7 s(1.52%)p60.98(92.80%)d3.73(5.67%)	0.005562037	1.210863012 Hartree
152	RY(2)C7 s(0.04%)p99.99(96.05%)d99.99(3.91%)	0.002484058	0.881711423 Hartree
153	RY(3)C7 s(0.02%)p99.99(38.85%)d99.99(61.13%)	0.000712960	1.445552939 Hartree
154	RY(4)C7 s(19.28%)p2.50(48.20%)d1.69(32.52%)	0.000203001	1.141593505 Hartree
155	RY(5)C7 s(71.02%)p0.20(14.13%)d0.21(14.85%)	0.000163068	1.526631718 Hartree
156	RY(6)C7 s(38.25%)p0.10(3.82%)d1.51(57.93%)	0.000075186	2.720431680 Hartree
157	RY(7)C7 s(30.78%)p0.10(2.99%)d2.15(66.23%)	0.000061336	2.435991339 Hartree
158	RY(8)C7 s(32.91%)p0.08(2.56%)d1.96(64.52%)	0.000010076	2.989638942 Hartree
159	RY(9)C7 s(1.56%)p0.38(0.59%)d62.66(97.85%)	0.000006613	1.955189583 Hartree
160	RY(10)C7 s(4.64%)p0.05(0.24%)d20.52(95.13%)	0.000001749	2.232361965 Hartree
161	RY(1)C8 s(0.94%)p99.99(94.98%)d4.32(4.08%)	0.005791513	1.160771351 Hartree
162	RY(2)C8 s(0.06%)p99.99(97.73%)d34.67(2.21%)	0.003790838	0.940100992 Hartree
163	RY(3)C8 s(0.02%)p99.99(10.63%)d99.99(89.35%)	0.000826547	1.804000225 Hartree
164	RY(4)C8 s(90.82%)p0.03(2.40%)d0.07(6.78%)	0.000389485	1.183486280 Hartree
165	RY(5)C8 s(45.78%)p0.07(3.07%)d1.12(51.15%)	0.000111585	2.784117104 Hartree
166	RY(6)C8 s(1.02%)p71.15(72.87%)d25.49(26.11%)	0.000079343	1.090683582 Hartree
167	RY(7)C8 s(2.74%)p5.60(15.32%)d29.95(81.94%)	0.000072955	2.100583905 Hartree
168	RY(8)C8 s(50.42%)p0.04(1.92%)d0.95(47.66%)	0.000005941	3.337749553 Hartree
169	RY(9)C8 s(0.40%)p0.88(0.35%)d99.99(99.25%)	0.000002979	2.109555890 Hartree
170	RY(10)C8 s(7.82%)p0.13(0.99%)d11.67(91.20%)	0.000002417	2.067992150 Hartree
171	RY(1)C9 s(3.20%)p28.53(91.22%)d1.75(5.58%)	0.004711399	1.182958610 Hartree
172	RY(2)C9 s(4.54%)p20.15(91.56%)d0.86(3.90%)	0.002579354	0.910713133 Hartree
173	RY(3)C9 s(0.10%)p99.99(96.65%)d32.64(3.25%)	0.000905605	0.652962064 Hartree
174	RY(4)C9 s(89.26%)p0.07(6.12%)d0.05(4.62%)	0.000641621	1.119850870 Hartree
175	RY(5)C9 s(0.00%)p1.00(1.76%)d55.81(98.24%)	0.000204614	1.907782955 Hartree
176	RY(6)C9 s(18.44%)p0.17(3.09%)d4.25(78.46%)	0.000142307	2.550138693 Hartree
177	RY(7)C9 s(34.37%)p0.13(4.64%)d1.77(60.99%)	0.000024263	2.926650711 Hartree
178	RY(8)C9 s(43.00%)p0.08(3.52%)d1.24(53.48%)	0.000014107	3.120721804 Hartree
179	RY(9)C9 s(0.00%)p1.00(1.52%)d64.66(98.47%)	0.000004555	1.814404480 Hartree
180	RY(10)C9 s(7.11%)p0.02(0.13%)d13.04(92.76%)	0.000001283	2.350826599 Hartree
181	RY(1)C10 s(12.93%)p6.72(86.89%)d0.01(0.19%)	0.016735685	0.806049045 Hartree
182	RY(2)C10 s(0.20%)p99.99(64.12%)d99.99(35.68%)	0.005878992	1.425900408 Hartree
183	RY(3)C10 s(0.00%)p1.00(40.09%)d1.49(59.91%)	0.002160392	1.511427420 Hartree
184	RY(4)C10 s(1.44%)p24.35(35.03%)d44.16(63.53%)	0.001909774	1.970348052 Hartree
185	RY(5)C10 s(0.00%)p1.00(30.42%)d2.29(69.58%)	0.000811586	1.543484981 Hartree
186	RY(6)C10 s(33.37%)p0.13(4.34%)d1.87(62.29%)	0.000685717	1.983080516 Hartree
187	RY(7)C10 s(73.54%)p0.04(3.07%)d0.32(23.40%)	0.000156311	2.036626258 Hartree
188	RY(8)C10 s(74.27%)p0.09(6.59%)d0.26(19.13%)	0.000130041	3.420815634 Hartree
189	RY(9)C10 s(0.00%)p1.00(29.71%)d2.37(70.29%)	0.000028244	1.570349237 Hartree
190	RY(10)C10 s(4.38%)p0.03(0.12%)d21.79(95.50%)	0.000001647	2.248779068 Hartree
191	RY(1)C11 s(0.22%)p99.99(94.64%)d23.38(5.14%)	0.002008939	0.800269183 Hartree
192	RY(2)C11 s(35.52%)p1.43(50.84%)d0.38(13.64%)	0.000655048	1.059829428 Hartree
193	RY(3)C11 s(0.00%)p1.00(37.99%)d1.63(62.01%)	0.000295034	1.532143741 Hartree
194	RY(4)C11 s(20.07%)p2.22(44.46%)d1.77(35.47%)	0.000083288	1.316342489 Hartree
195	RY(5)C11 s(0.03%)p99.99(28.01%)d99.99(71.96%)	0.000021687	1.577999833 Hartree
196	RY(6)C11 s(15.21%)p0.32(4.79%)d5.26(80.00%)	0.000017675	2.055354821 Hartree
197	RY(7)C11 s(54.18%)p0.01(0.33%)d0.84(45.49%)	0.000010185	3.214222589 Hartree
198	RY(8)C11 s(69.12%)p0.07(4.86%)d0.38(26.03%)	0.000003066	2.491778722 Hartree
199	RY(9)C11 s(5.67%)p0.05(0.30%)d16.58(94.02%)	0.000000344	2.169073339 Hartree
200	RY(10)C11 s(0.01%)p99.99(34.06%)d99.99(65.93%)	0.000000037	1.445462663 Hartree
201	RY(1)H12 s(100.00%)	0.001622163	0.655456029 Hartree
202	RY(1)H13 s(100.00%)	0.000773909	0.659791046 Hartree
203	RY(1)H14 s(100.00%)	0.000773912	0.659705291 Hartree
204	RY(1)O15 s(0.13%)p99.99(98.91%)d7.17(0.96%)	0.002431413	1.177088876 Hartree
205	RY(2)O15 s(0.00%)p1.00(94.39%)d0.06(5.61%)	0.000426577	1.050512804 Hartree
206	RY(3)O15 s(42.60%)p0.92(39.12%)d0.43(18.28%)	0.000153126	1.999087698 Hartree
207	RY(4)O15 s(41.22%)p0.54(22.32%)d0.88(36.46%)	0.000038735	1.942600589 Hartree
208	RY(5)O15 s(82.46%)p0.04(3.29%)d0.17(14.24%)	0.000019778	2.648548040 Hartree
209	RY(6)O15 s(12.07%)p2.27(27.39%)d5.02(60.54%)	0.000014588	1.755687900 Hartree
210	RY(7)O15 s(0.00%)p1.00(1.24%)d79.54(98.76%)	0.000007686	1.831837861 Hartree
211	RY(8)O15 s(15.12%)p0.51(7.72%)d5.10(77.15%)	0.000001324	3.165244872 Hartree
212	RY(9)O15 s(0.02%)p99.99(4.63%)d99.99(95.35%)	0.000000098	2.012874551 Hartree
213	RY(10)O15 s(6.40%)p0.27(1.74%)d14.35(91.86%)	0.000000322	2.026183247 Hartree
214	RY(1)H16 s(100.00%)	0.001067347	0.611883380 Hartree
215	RY(1)H17 s(100.00%)	0.002527665	0.708882371 Hartree
216	RY(1)H18 s(100.00%)	0.001382454	0.626924141 Hartree
217	RY(1)C19 s(0.20%)p99.99(93.35%)d32.76(6.46%)	0.002737743	0.803480867 Hartree
218	RY(2)C19 s(0.02%)p99.99(27.48%)d99.99(72.50%)	0.000529191	1.698157123 Hartree
219	RY(3)C19 s(32.07%)p1.99(63.68%)d0.13(4.25%)	0.000238599	0.885683304 Hartree
220	RY(4)C19 s(49.08%)p0.69(33.66%)d0.35(17.26%)	0.000049866	1.749843055 Hartree
221	RY(5)C19 s(13.17%)p2.59(34.09%)d4.01(52.74%)	0.000014096	1.647350002 Hartree
222	RY(6)C19 s(5.45%)p4.14(22.59%)d13.20(71.96%)	0.000009289	1.911976478 Hartree
223	RY(7)C19 s(14.58%)p0.11(1.63%)d5.75(83.80%)	0.000005916	1.965692651 Hartree
224	RY(8)C19 s(68.81%)p0.09(6.39%)d0.36(24.80%)	0.000004696	2.862218229 Hartree
225	RY(9)C19 s(15.53%)p0.93(14.38%)d4.51(70.08%)	0.000002486	2.125159442 Hartree
226	RY(10)C19 s(1.11%)p2.75(3.04%)d86.56(95.85%)	0.000000671	2.028316086 Hartree
227	RY(1)H20 s(100.00%)	0.000824929	0.665485969 Hartree
228	RY(1)H21 s(100.00%)	0.001023174	0.695880725 Hartree
229	RY(1)H22 s(100.00%)	0.001157099	0.665267464 Hartree
230	RY(1)H23 s(100.00%)	0.001742137	0.674705342 Hartree
231	RY(1)H24 s(100.00%)	0.001267064	0.739677457 Hartree
232	RY(1)H25 s(100.00%)	0.001579686	0.680852806 Hartree
233	RY(1)H26 s(100.00%)	0.001197514	0.773019084 Hartree
234	RY(1)H27 s(100.00%)	0.001431046	0.649710396 Hartree
235	RY(1)C28 s(0.41%)p99.99(91.28%)d20.35(8.31%)	0.002361542	0.849780402 Hartree
236	RY(2)C28 s(0.07%)p99.99(27.21%)d99.99(72.72%)	0.000521221	1.708144020 Hartree
237	RY(3)C28 s(27.54%)p2.54(69.89%)d0.09(2.56%)	0.000321062	0.817543143 Hartree
238	RY(4)C28 s(65.81%)p0.43(28.14%)d0.09(6.05%)	0.000052678	1.579700902 Hartree
239	RY(5)C28 s(0.17%)p99.99(61.01%)d99.99(38.82%)	0.000032417	1.143830731 Hartree
240	RY(6)C28 s(20.61%)p0.25(5.10%)d3.60(74.29%)	0.000008454	2.144154130 Hartree
241	RY(7)C28 s(20.02%)p0.12(2.49%)d3.87(77.50%)	0.000004768	2.545929691 Hartree
242	RY(8)C28 s(57.98%)p0.08(4.53%)d0.65(37.49%)	0.000002028	3.125096133 Hartree
243	RY(9)C28 s(5.45%)p1.73(9.42%)d15.63(85.14%)	0.000002508	1.896218993 Hartree
244	RY(10)C28 s(1.96%)p0.62(1.22%)d49.50(96.82%)	0.000000206	1.938358885 Hartree
245	RY(1)H29 s(100.00%)	0.000675784	0.722440063 Hartree
246	RY(1)H30 s(100.00%)	0.001219751	0.669228410 Hartree
247	RY(1)H31 s(100.00%)	0.001184572	0.669279010 Hartree
248	RY(1)H32 s(100.00%)	0.000829197	0.676549374 Hartree
249	RY(1)H33 s(100.00%)	0.001251623	0.671357188 Hartree
250	RY(1)H34 s(100.00%)	0.001271589	0.671333680 Hartree

Natural Bond Orbitals

Display Range		- / 250
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	715	1.999994496	-10.177745124 Hartree
2	CR(1)C2	716	1.999996595	-10.191092221 Hartree
3	CR(1)C3	717	1.999996091	-10.176103553 Hartree
4	CR(1)C4	718	1.999994041	-10.189781748 Hartree
5	CR(1)C5	719	1.999994041	-10.191835670 Hartree
6	CR(1)C6	720	1.999996034	-10.210286659 Hartree
7	CR(1)C7	721	1.999996456	-10.189925908 Hartree
8	CR(1)C8	722	1.999996447	-10.201152712 Hartree
9	CR(1)C9	723	1.999996460	-10.184402530 Hartree
10	CR(1)C10	724	1.999996083	-10.261531025 Hartree
11	CR(1)C11	725	1.999994410	-10.179922003 Hartree
12	CR(1)O15	726	1.999997917	-19.118562307 Hartree
13	CR(1)C19	727	1.999994435	-10.190541368 Hartree
14	CR(1)C28	728	1.999994413	-10.181037869 Hartree
15	LP(1)O15	729	1.978201595	-0.528910593 Hartree
16	LP(2)O15	730	1.887637737	-0.237341823 Hartree
17	BD(1)C1-C2	731, 732	1.981113257	-0.519695531 Hartree
18	BD(1)C1-H32	733, 734	1.990561099	-0.462400954 Hartree
19	BD(1)C1-H33	735, 736	1.981950590	-0.460458668 Hartree
20	BD(1)C1-H34	737, 738	1.981934113	-0.460262261 Hartree
21	BD(1)C2-C3	739, 740	1.982601801	-0.599298280 Hartree
22	BD(2)C2-C3	741, 742	1.941093498	-0.249765541 Hartree
23	BD(1)C2-C28	743, 744	1.982747125	-0.524715453 Hartree
24	BD(1)C3-C4	745, 746	1.979939433	-0.522158523 Hartree
25	BD(1)C3-H27	747, 748	1.976561592	-0.460245265 Hartree
26	BD(1)C4-C5	749, 750	1.962602093	-0.499353011 Hartree
27	BD(1)C4-H25	751, 752	1.973672843	-0.455815854 Hartree
28	BD(1)C4-H26	753, 754	1.981540432	-0.464376562 Hartree
29	BD(1)C5-C6	755, 756	1.976444624	-0.532103824 Hartree
30	BD(1)C5-H23	757, 758	1.977102434	-0.461716258 Hartree
31	BD(1)C5-H24	759, 760	1.979881041	-0.465110197 Hartree
32	BD(1)C6-C7	761, 762	1.982105495	-0.608869332 Hartree
33	BD(2)C6-C7	763, 764	1.844740697	-0.258714979 Hartree
34	BD(1)C6-C19	765, 766	1.982853328	-0.537742991 Hartree
35	BD(1)C7-C8	767, 768	1.979793327	-0.565597334 Hartree
36	BD(1)C7-H18	769, 770	1.977825729	-0.475040390 Hartree
37	BD(1)C8-C9	771, 772	1.983372202	-0.604966195 Hartree
38	BD(2)C8-C9	773, 774	1.830099417	-0.258576244 Hartree
39	BD(1)C8-H17	775, 776	1.975655772	-0.477664112 Hartree
40	BD(1)C9-C10	777, 778	1.984449545	-0.564170962 Hartree
41	BD(1)C9-H16	779, 780	1.982161652	-0.484266557 Hartree
42	BD(1)C10-C11	781, 782	1.991374146	-0.543552404 Hartree
43	BD(1)C10-O15	783, 784	1.996284459	-0.877452158 Hartree
44	BD(2)C10-O15	785, 786	1.973544772	-0.350356471 Hartree
45	BD(1)C11-H12	787, 788	1.990710167	-0.466866120 Hartree
46	BD(1)C11-H13	789, 790	1.975375143	-0.472270068 Hartree
47	BD(1)C11-H14	791, 792	1.975376126	-0.472247114 Hartree
48	BD(1)C19-H20	793, 794	1.990570148	-0.475139172 Hartree
49	BD(1)C19-H21	795, 796	1.978200656	-0.473687761 Hartree
50	BD(1)C19-H22	797, 798	1.976742530	-0.472222283 Hartree
51	BD(1)C28-H29	799, 800	1.989713084	-0.468562981 Hartree
52	BD(1)C28-H30	801, 802	1.980910917	-0.462725411 Hartree
53	BD(1)C28-H31	803, 804	1.981036314	-0.463085901 Hartree
54	BD*(1)C1-C2		0.015766912	0.429111292 Hartree
55	BD*(1)C1-H32		0.005224796	0.462422154 Hartree
56	BD*(1)C1-H33		0.010548470	0.447142384 Hartree
57	BD*(1)C1-H34		0.010570687	0.447679432 Hartree
58	BD*(1)C2-C3		0.018320227	0.695651610 Hartree
59	BD*(2)C2-C3		0.079588159	0.075613765 Hartree
60	BD*(1)C2-C28		0.020351258	0.429034102 Hartree
61	BD*(1)C3-C4		0.015574332	0.447033915 Hartree
62	BD*(1)C3-H27		0.015836913	0.475133558 Hartree
63	BD*(1)C4-C5		0.021733023	0.364617575 Hartree
64	BD*(1)C4-H25		0.015393696	0.451455621 Hartree
65	BD*(1)C4-H26		0.014762158	0.459064219 Hartree
66	BD*(1)C5-C6		0.024045303	0.424724046 Hartree
67	BD*(1)C5-H23		0.013903906	0.447090232 Hartree
68	BD*(1)C5-H24		0.012806307	0.457663493 Hartree
69	BD*(1)C6-C7		0.017377817	0.657625538 Hartree
70	BD*(2)C6-C7		0.120725487	0.056054665 Hartree
71	BD*(1)C6-C19		0.014493220	0.419026441 Hartree
72	BD*(1)C7-C8		0.016618980	0.525486526 Hartree
73	BD*(1)C7-H18		0.016919145	0.463545265 Hartree
74	BD*(1)C8-C9		0.010354081	0.655612858 Hartree
75	BD*(2)C8-C9		0.127892280	0.048745412 Hartree
76	BD*(1)C8-H17		0.022173788	0.482847800 Hartree
77	BD*(1)C9-C10		0.058888930	0.464518561 Hartree
78	BD*(1)C9-H16		0.016502008	0.468752739 Hartree
79	BD*(1)C10-C11		0.054011167	0.399007234 Hartree
80	BD*(1)C10-O15		0.011870228	0.608527834 Hartree
81	BD*(2)C10-O15		0.164972866	0.034328653 Hartree
82	BD*(1)C11-H12		0.004410101	0.468574664 Hartree
83	BD*(1)C11-H13		0.005886461	0.441988615 Hartree
84	BD*(1)C11-H14		0.005888619	0.442068471 Hartree
85	BD*(1)C19-H20		0.005394315	0.450823384 Hartree
86	BD*(1)C19-H21		0.009783154	0.438964091 Hartree
87	BD*(1)C19-H22		0.010175073	0.435959184 Hartree
88	BD*(1)C28-H29		0.006698583	0.465009350 Hartree
89	BD*(1)C28-H30		0.010289365	0.444979954 Hartree
90	BD*(1)C28-H31		0.010048017	0.444230872 Hartree
91	RY(1)C1	805	0.002617783	0.830650018 Hartree
92	RY(2)C1	806	0.000544468	1.737318786 Hartree
93	RY(3)C1	807	0.000256595	0.974421215 Hartree
94	RY(4)C1	808	0.000040117	1.583136256 Hartree
95	RY(5)C1	809	0.000018405	1.327129020 Hartree
96	RY(6)C1	810	0.000006455	2.060209249 Hartree
97	RY(7)C1	811	0.000002897	3.383014351 Hartree
98	RY(8)C1	812	0.000002068	2.259091462 Hartree
99	RY(9)C1	813	0.000000466	1.702675534 Hartree
100	RY(10)C1	814	0.000000238	1.875936929 Hartree
101	RY(1)C2	815	0.004064112	1.217400130 Hartree
102	RY(2)C2	816	0.002721499	0.911583208 Hartree
103	RY(3)C2	817	0.002522951	0.939088870 Hartree
104	RY(4)C2	818	0.000358683	2.224572619 Hartree
105	RY(5)C2	819	0.000200189	1.896823136 Hartree
106	RY(6)C2	820	0.000142834	2.573182508 Hartree
107	RY(7)C2	821	0.000074017	2.703869197 Hartree
108	RY(8)C2	822	0.000034458	1.819067015 Hartree
109	RY(9)C2	823	0.000003518	1.834017842 Hartree
110	RY(10)C2	824	0.000000336	2.731841735 Hartree
111	RY(1)C3	825	0.004525462	1.195068347 Hartree
112	RY(2)C3	826	0.002803632	0.833529615 Hartree
113	RY(3)C3	827	0.001460212	0.878541180 Hartree
114	RY(4)C3	828	0.000317273	1.316533413 Hartree
115	RY(5)C3	829	0.000103165	2.465903558 Hartree
116	RY(6)C3	830	0.000065062	1.854934232 Hartree
117	RY(7)C3	831	0.000032280	2.525769775 Hartree
118	RY(8)C3	832	0.000007875	3.388984823 Hartree
119	RY(9)C3	833	0.000008641	1.987534861 Hartree
120	RY(10)C3	834	0.000004177	2.145792960 Hartree
121	RY(1)C4	835	0.004448120	1.055968671 Hartree
122	RY(2)C4	836	0.001853714	0.964841366 Hartree
123	RY(3)C4	837	0.000578833	1.501835734 Hartree
124	RY(4)C4	838	0.000375101	1.269222090 Hartree
125	RY(5)C4	839	0.000260105	1.769716736 Hartree
126	RY(6)C4	840	0.000119744	2.104025577 Hartree
127	RY(7)C4	841	0.000046523	2.232798699 Hartree
128	RY(8)C4	842	0.000012452	2.086260197 Hartree
129	RY(9)C4	843	0.000004593	2.123043041 Hartree
130	RY(10)C4	844	0.000002735	3.484992531 Hartree
131	RY(1)C5	845	0.004616527	1.114796041 Hartree
132	RY(2)C5	846	0.001773539	0.985319288 Hartree
133	RY(3)C5	847	0.000481994	1.538314659 Hartree
134	RY(4)C5	848	0.000318578	1.560918647 Hartree
135	RY(5)C5	849	0.000210056	1.977571038 Hartree
136	RY(6)C5	850	0.000163331	1.543809846 Hartree
137	RY(7)C5	851	0.000037042	2.267135350 Hartree
138	RY(8)C5	852	0.000012894	2.277194945 Hartree
139	RY(9)C5	853	0.000005464	2.309458743 Hartree
140	RY(10)C5	854	0.000003623	3.111891431 Hartree
141	RY(1)C6	855	0.004205897	1.203946111 Hartree
142	RY(2)C6	856	0.003660970	0.895745420 Hartree
143	RY(3)C6	857	0.002470625	0.978054968 Hartree
144	RY(4)C6	858	0.000510185	1.663356247 Hartree
145	RY(5)C6	859	0.000284301	2.069435635 Hartree
146	RY(6)C6	860	0.000205900	2.100446034 Hartree
147	RY(7)C6	861	0.000101318	2.055548762 Hartree
148	RY(8)C6	862	0.000074812	1.912440499 Hartree
149	RY(9)C6	863	0.000025648	3.960542604 Hartree
150	RY(10)C6	864	0.000004635	2.189854072 Hartree
151	RY(1)C7	865	0.005562037	1.210863012 Hartree
152	RY(2)C7	866	0.002484058	0.881711423 Hartree
153	RY(3)C7	867	0.000712960	1.445552939 Hartree
154	RY(4)C7	868	0.000203001	1.141593505 Hartree
155	RY(5)C7	869	0.000163068	1.526631718 Hartree
156	RY(6)C7	870	0.000075186	2.720431680 Hartree
157	RY(7)C7	871	0.000061336	2.435991339 Hartree
158	RY(8)C7	872	0.000010076	2.989638942 Hartree
159	RY(9)C7	873	0.000006613	1.955189583 Hartree
160	RY(10)C7	874	0.000001749	2.232361965 Hartree
161	RY(1)C8	875	0.005791513	1.160771351 Hartree
162	RY(2)C8	876	0.003790838	0.940100992 Hartree
163	RY(3)C8	877	0.000826547	1.804000225 Hartree
164	RY(4)C8	878	0.000389485	1.183486280 Hartree
165	RY(5)C8	879	0.000111585	2.784117104 Hartree
166	RY(6)C8	880	0.000079343	1.090683582 Hartree
167	RY(7)C8	881	0.000072955	2.100583905 Hartree
168	RY(8)C8	882	0.000005941	3.337749553 Hartree
169	RY(9)C8	883	0.000002979	2.109555890 Hartree
170	RY(10)C8	884	0.000002417	2.067992150 Hartree
171	RY(1)C9	885	0.004711399	1.182958610 Hartree
172	RY(2)C9	886	0.002579354	0.910713133 Hartree
173	RY(3)C9	887	0.000905605	0.652962064 Hartree
174	RY(4)C9	888	0.000641621	1.119850870 Hartree
175	RY(5)C9	889	0.000204614	1.907782955 Hartree
176	RY(6)C9	890	0.000142307	2.550138693 Hartree
177	RY(7)C9	891	0.000024263	2.926650711 Hartree
178	RY(8)C9	892	0.000014107	3.120721804 Hartree
179	RY(9)C9	893	0.000004555	1.814404480 Hartree
180	RY(10)C9	894	0.000001283	2.350826599 Hartree
181	RY(1)C10	895	0.016735685	0.806049045 Hartree
182	RY(2)C10	896	0.005878992	1.425900408 Hartree
183	RY(3)C10	897	0.002160392	1.511427420 Hartree
184	RY(4)C10	898	0.001909774	1.970348052 Hartree
185	RY(5)C10	899	0.000811586	1.543484981 Hartree
186	RY(6)C10	900	0.000685717	1.983080516 Hartree
187	RY(7)C10	901	0.000156311	2.036626258 Hartree
188	RY(8)C10	902	0.000130041	3.420815634 Hartree
189	RY(9)C10	903	0.000028244	1.570349237 Hartree
190	RY(10)C10	904	0.000001647	2.248779068 Hartree
191	RY(1)C11	905	0.002008939	0.800269183 Hartree
192	RY(2)C11	906	0.000655048	1.059829428 Hartree
193	RY(3)C11	907	0.000295034	1.532143741 Hartree
194	RY(4)C11	908	0.000083288	1.316342489 Hartree
195	RY(5)C11	909	0.000021687	1.577999833 Hartree
196	RY(6)C11	910	0.000017675	2.055354821 Hartree
197	RY(7)C11	911	0.000010185	3.214222589 Hartree
198	RY(8)C11	912	0.000003066	2.491778722 Hartree
199	RY(9)C11	913	0.000000344	2.169073339 Hartree
200	RY(10)C11	914	0.000000037	1.445462663 Hartree
201	RY(1)H12	915	0.001622163	0.655456029 Hartree
202	RY(1)H13	916	0.000773909	0.659791046 Hartree
203	RY(1)H14	917	0.000773912	0.659705291 Hartree
204	RY(1)O15	918	0.002431413	1.177088876 Hartree
205	RY(2)O15	919	0.000426577	1.050512804 Hartree
206	RY(3)O15	920	0.000153126	1.999087698 Hartree
207	RY(4)O15	921	0.000038735	1.942600589 Hartree
208	RY(5)O15	922	0.000019778	2.648548040 Hartree
209	RY(6)O15	923	0.000014588	1.755687900 Hartree
210	RY(7)O15	924	0.000007686	1.831837861 Hartree
211	RY(8)O15	925	0.000001324	3.165244872 Hartree
212	RY(9)O15	926	0.000000098	2.012874551 Hartree
213	RY(10)O15	927	0.000000322	2.026183247 Hartree
214	RY(1)H16	928	0.001067347	0.611883380 Hartree
215	RY(1)H17	929	0.002527665	0.708882371 Hartree
216	RY(1)H18	930	0.001382454	0.626924141 Hartree
217	RY(1)C19	931	0.002737743	0.803480867 Hartree
218	RY(2)C19	932	0.000529191	1.698157123 Hartree
219	RY(3)C19	933	0.000238599	0.885683304 Hartree
220	RY(4)C19	934	0.000049866	1.749843055 Hartree
221	RY(5)C19	935	0.000014096	1.647350002 Hartree
222	RY(6)C19	936	0.000009289	1.911976478 Hartree
223	RY(7)C19	937	0.000005916	1.965692651 Hartree
224	RY(8)C19	938	0.000004696	2.862218229 Hartree
225	RY(9)C19	939	0.000002486	2.125159442 Hartree
226	RY(10)C19	940	0.000000671	2.028316086 Hartree
227	RY(1)H20	941	0.000824929	0.665485969 Hartree
228	RY(1)H21	942	0.001023174	0.695880725 Hartree
229	RY(1)H22	943	0.001157099	0.665267464 Hartree
230	RY(1)H23	944	0.001742137	0.674705342 Hartree
231	RY(1)H24	945	0.001267064	0.739677457 Hartree
232	RY(1)H25	946	0.001579686	0.680852806 Hartree
233	RY(1)H26	947	0.001197514	0.773019084 Hartree
234	RY(1)H27	948	0.001431046	0.649710396 Hartree
235	RY(1)C28	949	0.002361542	0.849780402 Hartree
236	RY(2)C28	950	0.000521221	1.708144020 Hartree
237	RY(3)C28	951	0.000321062	0.817543143 Hartree
238	RY(4)C28	952	0.000052678	1.579700902 Hartree
239	RY(5)C28	953	0.000032417	1.143830731 Hartree
240	RY(6)C28	954	0.000008454	2.144154130 Hartree
241	RY(7)C28	955	0.000004768	2.545929691 Hartree
242	RY(8)C28	956	0.000002028	3.125096133 Hartree
243	RY(9)C28	957	0.000002508	1.896218993 Hartree
244	RY(10)C28	958	0.000000206	1.938358885 Hartree
245	RY(1)H29	959	0.000675784	0.722440063 Hartree
246	RY(1)H30	960	0.001219751	0.669228410 Hartree
247	RY(1)H31	961	0.001184572	0.669279010 Hartree
248	RY(1)H32	962	0.000829197	0.676549374 Hartree
249	RY(1)H33	963	0.001251623	0.671357188 Hartree
250	RY(1)H34	964	0.001271589	0.671333680 Hartree

Quote

WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS.

WebMO Job Summary

513795: c-t 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