WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry	C₇H₁₃(1+)
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-274.436786741 Hartree
Dipole Moment	1.1067 Debye
Server	batch (570399)
CPU time	1022 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	4.7000072	0.15677536491
b	2.1169857	0.07061504196
c	1.6244169	0.05418471535

Molecular Orbitals


Orbital	Symmetry	Occupancy	Spin	Energy	Actions
1	-	2	-	-10.29559 Ha
2	-	2	-	-10.24083 Ha
3	-	2	-	-10.23682 Ha
4	-	2	-	-10.21726 Ha
5	-	2	-	-10.21296 Ha
6	-	2	-	-10.19794 Ha
7	-	2	-	-10.18765 Ha
8	-	2	-	-0.91348 Ha
9	-	2	-	-0.81747 Ha
10	-	2	-	-0.79404 Ha
11	-	2	-	-0.72365 Ha
12	-	2	-	-0.65662 Ha
13	-	2	-	-0.63004 Ha
14	-	2	-	-0.61187 Ha
15	-	2	-	-0.52623 Ha
16	-	2	-	-0.51201 Ha
17	-	2	-	-0.49061 Ha
18	-	2	-	-0.46779 Ha
19	-	2	-	-0.4503 Ha
20	-	2	-	-0.4448 Ha
21	-	2	-	-0.4195 Ha
22	-	2	-	-0.41011 Ha
23	-	2	-	-0.39892 Ha
24	-	2	-	-0.38288 Ha
25	-	2	-	-0.37151 Ha
26	-	2	-	-0.36858 Ha
27	-	2	-	-0.35739 Ha
28	-	0	-	-0.13764 Ha
29	-	0	-	0.00139 Ha
30	-	0	-	0.00907 Ha
31	-	0	-	0.01372 Ha
32	-	0	-	0.02047 Ha
33	-	0	-	0.03749 Ha
34	-	0	-	0.04661 Ha
35	-	0	-	0.04939 Ha
36	-	0	-	0.05342 Ha
37	-	0	-	0.05583 Ha
38	-	0	-	0.05787 Ha
39	-	0	-	0.06868 Ha
40	-	0	-	0.0836 Ha
41	-	0	-	0.0858 Ha
42	-	0	-	0.08846 Ha
43	-	0	-	0.09079 Ha
44	-	0	-	0.09933 Ha
45	-	0	-	0.10846 Ha
46	-	0	-	0.12142 Ha
47	-	0	-	0.12454 Ha
48	-	0	-	0.13339 Ha
49	-	0	-	0.13757 Ha
50	-	0	-	0.14386 Ha
51	-	0	-	0.14823 Ha
52	-	0	-	0.15319 Ha
53	-	0	-	0.15491 Ha
54	-	0	-	0.15826 Ha
55	-	0	-	0.16515 Ha
56	-	0	-	0.17654 Ha
57	-	0	-	0.17879 Ha
58	-	0	-	0.18536 Ha
59	-	0	-	0.19799 Ha
60	-	0	-	0.2017 Ha
61	-	0	-	0.20994 Ha
62	-	0	-	0.2172 Ha
63	-	0	-	0.21926 Ha
64	-	0	-	0.22873 Ha
65	-	0	-	0.23795 Ha
66	-	0	-	0.23938 Ha
67	-	0	-	0.24574 Ha
68	-	0	-	0.25462 Ha
69	-	0	-	0.26317 Ha
70	-	0	-	0.27079 Ha
71	-	0	-	0.27969 Ha
72	-	0	-	0.29507 Ha
73	-	0	-	0.30282 Ha
74	-	0	-	0.30606 Ha
75	-	0	-	0.3221 Ha
76	-	0	-	0.36812 Ha
77	-	0	-	0.37616 Ha
78	-	0	-	0.38417 Ha
79	-	0	-	0.39217 Ha
80	-	0	-	0.41081 Ha
81	-	0	-	0.42047 Ha
82	-	0	-	0.44552 Ha
83	-	0	-	0.4557 Ha
84	-	0	-	0.46888 Ha
85	-	0	-	0.47549 Ha
86	-	0	-	0.48405 Ha
87	-	0	-	0.49423 Ha
88	-	0	-	0.51592 Ha
89	-	0	-	0.52364 Ha
90	-	0	-	0.53536 Ha
91	-	0	-	0.5507 Ha
92	-	0	-	0.55896 Ha
93	-	0	-	0.5745 Ha
94	-	0	-	0.58004 Ha
95	-	0	-	0.58938 Ha
96	-	0	-	0.60136 Ha
97	-	0	-	0.60976 Ha
98	-	0	-	0.61506 Ha
99	-	0	-	0.62682 Ha
100	-	0	-	0.62867 Ha
101	-	0	-	0.63951 Ha
102	-	0	-	0.64235 Ha
103	-	0	-	0.66031 Ha
104	-	0	-	0.67393 Ha
105	-	0	-	0.68502 Ha
106	-	0	-	0.69847 Ha
107	-	0	-	0.70784 Ha
108	-	0	-	0.71187 Ha
109	-	0	-	0.71997 Ha
110	-	0	-	0.72586 Ha
111	-	0	-	0.73268 Ha
112	-	0	-	0.78508 Ha
113	-	0	-	0.80179 Ha
114	-	0	-	0.82444 Ha
115	-	0	-	0.83307 Ha
116	-	0	-	0.84674 Ha
117	-	0	-	0.86721 Ha
118	-	0	-	0.87745 Ha
119	-	0	-	0.89064 Ha
120	-	0	-	0.91656 Ha
121	-	0	-	0.93896 Ha
122	-	0	-	0.96827 Ha
123	-	0	-	0.97446 Ha
124	-	0	-	0.9987 Ha
125	-	0	-	1.02662 Ha
126	-	0	-	1.04084 Ha
127	-	0	-	1.07037 Ha
128	-	0	-	1.10019 Ha
129	-	0	-	1.1361 Ha
130	-	0	-	1.13897 Ha
131	-	0	-	1.15911 Ha
132	-	0	-	1.1832 Ha
133	-	0	-	1.21177 Ha
134	-	0	-	1.21632 Ha
135	-	0	-	1.23339 Ha
136	-	0	-	1.24075 Ha
137	-	0	-	1.25791 Ha
138	-	0	-	1.28477 Ha
139	-	0	-	1.29432 Ha
140	-	0	-	1.31034 Ha
141	-	0	-	1.31813 Ha
142	-	0	-	1.33039 Ha
143	-	0	-	1.34176 Ha
144	-	0	-	1.35033 Ha
145	-	0	-	1.37408 Ha
146	-	0	-	1.3805 Ha
147	-	0	-	1.38965 Ha
148	-	0	-	1.4201 Ha
149	-	0	-	1.43611 Ha
150	-	0	-	1.47125 Ha
151	-	0	-	1.49475 Ha
152	-	0	-	1.54654 Ha
153	-	0	-	1.55499 Ha
154	-	0	-	1.67963 Ha
155	-	0	-	1.70232 Ha
156	-	0	-	1.73377 Ha
157	-	0	-	1.75091 Ha
158	-	0	-	1.78663 Ha
159	-	0	-	1.79784 Ha
160	-	0	-	1.82457 Ha
161	-	0	-	1.85687 Ha
162	-	0	-	1.88009 Ha
163	-	0	-	1.90845 Ha
164	-	0	-	1.91847 Ha
165	-	0	-	1.98731 Ha
166	-	0	-	2.01821 Ha
167	-	0	-	2.02262 Ha
168	-	0	-	2.0665 Ha
169	-	0	-	2.12937 Ha
170	-	0	-	2.15753 Ha
171	-	0	-	2.16726 Ha
172	-	0	-	2.18669 Ha
173	-	0	-	2.2023 Ha
174	-	0	-	2.21858 Ha
175	-	0	-	2.25347 Ha
176	-	0	-	2.26195 Ha
177	-	0	-	2.27195 Ha
178	-	0	-	2.28683 Ha
179	-	0	-	2.30824 Ha
180	-	0	-	2.33056 Ha
181	-	0	-	2.35345 Ha
182	-	0	-	2.3724 Ha
183	-	0	-	2.38108 Ha
184	-	0	-	2.39526 Ha
185	-	0	-	2.43271 Ha
186	-	0	-	2.44554 Ha
187	-	0	-	2.46891 Ha
188	-	0	-	2.48729 Ha
189	-	0	-	2.52714 Ha
190	-	0	-	2.56112 Ha
191	-	0	-	2.60958 Ha
192	-	0	-	2.64611 Ha
193	-	0	-	2.65713 Ha
194	-	0	-	2.6689 Ha
195	-	0	-	2.70242 Ha
196	-	0	-	2.71178 Ha
197	-	0	-	2.76525 Ha
198	-	0	-	2.77999 Ha
199	-	0	-	2.80087 Ha
200	-	0	-	2.81442 Ha
201	-	0	-	2.82361 Ha
202	-	0	-	2.84314 Ha
203	-	0	-	2.87557 Ha
204	-	0	-	2.89755 Ha
205	-	0	-	2.91418 Ha
206	-	0	-	2.94051 Ha
207	-	0	-	2.99503 Ha
208	-	0	-	3.00774 Ha
209	-	0	-	3.10513 Ha
210	-	0	-	3.15755 Ha
211	-	0	-	3.18909 Ha
212	-	0	-	3.20419 Ha
213	-	0	-	3.23477 Ha
214	-	0	-	3.2375 Ha
215	-	0	-	3.27339 Ha
216	-	0	-	3.30051 Ha
217	-	0	-	3.32455 Ha
218	-	0	-	3.35386 Ha
219	-	0	-	3.36348 Ha
220	-	0	-	3.42065 Ha
221	-	0	-	3.42541 Ha
222	-	0	-	3.43414 Ha
223	-	0	-	3.45723 Ha
224	-	0	-	3.47229 Ha
225	-	0	-	3.47756 Ha
226	-	0	-	3.5044 Ha
227	-	0	-	3.52841 Ha
228	-	0	-	3.53404 Ha
229	-	0	-	3.55612 Ha
230	-	0	-	3.56299 Ha
231	-	0	-	3.57904 Ha
232	-	0	-	3.58067 Ha
233	-	0	-	3.60603 Ha
234	-	0	-	3.62198 Ha
235	-	0	-	3.64042 Ha
236	-	0	-	3.6693 Ha
237	-	0	-	3.67812 Ha
238	-	0	-	3.70909 Ha
239	-	0	-	3.73935 Ha
240	-	0	-	3.75405 Ha
241	-	0	-	3.7586 Ha
242	-	0	-	3.79972 Ha
243	-	0	-	3.83551 Ha
244	-	0	-	3.86439 Ha
245	-	0	-	3.94774 Ha
246	-	0	-	4.014 Ha
247	-	0	-	4.07348 Ha
248	-	0	-	4.12255 Ha
249	-	0	-	4.19819 Ha
250	-	0	-	4.21085 Ha
251	-	0	-	4.22631 Ha
252	-	0	-	4.25811 Ha
253	-	0	-	4.26825 Ha
254	-	0	-	4.28718 Ha
255	-	0	-	4.3163 Ha
256	-	0	-	4.41484 Ha
257	-	0	-	4.4678 Ha
258	-	0	-	4.51687 Ha
259	-	0	-	4.53299 Ha
260	-	0	-	4.82269 Ha
261	-	0	-	23.79179 Ha
262	-	0	-	23.85549 Ha
263	-	0	-	23.91481 Ha
264	-	0	-	23.93991 Ha
265	-	0	-	23.98459 Ha
266	-	0	-	24.01766 Ha
267	-	0	-	24.06731 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.42365
2	C	-0.33700
3	C	-0.47425
4	C	0.28739
5	C	-0.27193
6	C	-0.30912
7	H	0.23108
8	H	0.26773
9	C	-0.58236
10	H	0.23259
11	H	0.22053
12	H	0.22577
13	H	0.25847
14	H	0.23582
15	H	0.26077
16	H	0.24799
17	H	0.23913
18	H	0.21834
19	H	0.25143
20	H	0.22126

Natural Atomic Orbitals


Orbital	Description	Occupancy	Spin	Energy	Actions
1	C1 Cor(1s)	1.999985687	-	-10.197839670 Hartree
2	C1 Val(2s)	1.028125642	-	-0.174882898 Hartree
3	C1 Ryd(3s)	0.001064192	-	1.228344733 Hartree
4	C1 Ryd(4s)	0.000198502	-	4.393187162 Hartree
5	C1 Ryd(5s)	0.000002232	-	20.645744550 Hartree
6	C1 Val(2p)	1.050191571	-	-0.093356288 Hartree
7	C1 Ryd(3p)	0.002168369	-	0.621525549 Hartree
8	C1 Ryd(4p)	0.000209985	-	0.978008003 Hartree
9	C1 Ryd(5p)	0.000098339	-	3.117672417 Hartree
10	C1 Val(2p)	1.132645991	-	-0.109153655 Hartree
11	C1 Ryd(3p)	0.002669528	-	0.646060688 Hartree
12	C1 Ryd(4p)	0.000182196	-	0.594557495 Hartree
13	C1 Ryd(5p)	0.000063673	-	3.128911418 Hartree
14	C1 Val(2p)	1.196977549	-	-0.112348049 Hartree
15	C1 Ryd(3p)	0.003087139	-	0.674173803 Hartree
16	C1 Ryd(4p)	0.000062203	-	0.472703445 Hartree
17	C1 Ryd(5p)	0.000041183	-	3.215594480 Hartree
18	C1 Ryd(3d)	0.000661978	-	1.611731394 Hartree
19	C1 Ryd(4d)	0.000165317	-	3.452866634 Hartree
20	C1 Ryd(3d)	0.000658068	-	1.552064052 Hartree
21	C1 Ryd(4d)	0.000198733	-	3.235420948 Hartree
22	C1 Ryd(3d)	0.001002638	-	1.554170967 Hartree
23	C1 Ryd(4d)	0.000215791	-	3.305914813 Hartree
24	C1 Ryd(3d)	0.001082108	-	1.613188749 Hartree
25	C1 Ryd(4d)	0.000131106	-	3.465606567 Hartree
26	C1 Ryd(3d)	0.001679797	-	1.677576943 Hartree
27	C1 Ryd(4d)	0.000077759	-	3.533081353 Hartree
28	C2 Cor(1s)	1.999985819	-	-10.212862317 Hartree
29	C2 Val(2s)	1.054353052	-	-0.198317533 Hartree
30	C2 Ryd(3s)	0.000717341	-	1.130458426 Hartree
31	C2 Ryd(4s)	0.000172505	-	3.259484714 Hartree
32	C2 Ryd(5s)	0.000001896	-	21.448112694 Hartree
33	C2 Val(2p)	1.131128623	-	-0.117151611 Hartree
34	C2 Ryd(4p)	0.003912408	-	0.629888699 Hartree
35	C2 Ryd(3p)	0.000301814	-	0.347387448 Hartree
36	C2 Ryd(5p)	0.000021222	-	3.413811402 Hartree
37	C2 Val(2p)	0.940776182	-	-0.085543377 Hartree
38	C2 Ryd(4p)	0.001217268	-	0.547125363 Hartree
39	C2 Ryd(3p)	0.000226616	-	0.453760673 Hartree
40	C2 Ryd(5p)	0.000081523	-	3.218669452 Hartree
41	C2 Val(2p)	1.196336030	-	-0.115397775 Hartree
42	C2 Ryd(4p)	0.002133588	-	0.622388350 Hartree
43	C2 Ryd(3p)	0.000064849	-	0.295454800 Hartree
44	C2 Ryd(5p)	0.000033129	-	3.414801205 Hartree
45	C2 Ryd(3d)	0.001253806	-	1.628587057 Hartree
46	C2 Ryd(4d)	0.000072162	-	3.409799075 Hartree
47	C2 Ryd(3d)	0.000929564	-	1.615723856 Hartree
48	C2 Ryd(4d)	0.000188251	-	3.292949388 Hartree
49	C2 Ryd(3d)	0.000354158	-	1.580549316 Hartree
50	C2 Ryd(4d)	0.000124080	-	3.139559525 Hartree
51	C2 Ryd(3d)	0.000496303	-	1.686184712 Hartree
52	C2 Ryd(4d)	0.000233452	-	3.435716554 Hartree
53	C2 Ryd(3d)	0.001819859	-	1.702688204 Hartree
54	C2 Ryd(4d)	0.000059946	-	3.477010004 Hartree
55	C3 Cor(1s)	1.999985080	-	-10.217146106 Hartree
56	C3 Val(2s)	1.049618436	-	-0.194953067 Hartree
57	C3 Ryd(3s)	0.000993174	-	1.192082793 Hartree
58	C3 Ryd(4s)	0.000193289	-	8.156301659 Hartree
59	C3 Ryd(5s)	0.000005139	-	14.525902947 Hartree
60	C3 Val(2p)	1.053265149	-	-0.116347556 Hartree
61	C3 Ryd(4p)	0.002544470	-	0.590595771 Hartree
62	C3 Ryd(3p)	0.000170555	-	0.561036321 Hartree
63	C3 Ryd(5p)	0.000104265	-	3.213768619 Hartree
64	C3 Val(2p)	1.133901515	-	-0.132689279 Hartree
65	C3 Ryd(4p)	0.003749524	-	0.642357250 Hartree
66	C3 Ryd(3p)	0.000202867	-	0.535737082 Hartree
67	C3 Ryd(5p)	0.000046438	-	3.269056087 Hartree
68	C3 Val(2p)	1.218069574	-	-0.136338635 Hartree
69	C3 Ryd(4p)	0.004740918	-	0.705035227 Hartree
70	C3 Ryd(3p)	0.000057394	-	0.412686312 Hartree
71	C3 Ryd(5p)	0.000044767	-	3.378010506 Hartree
72	C3 Ryd(3d)	0.000472079	-	1.499568870 Hartree
73	C3 Ryd(4d)	0.000142785	-	3.501956251 Hartree
74	C3 Ryd(3d)	0.000948236	-	1.483931164 Hartree
75	C3 Ryd(4d)	0.000245214	-	3.316202614 Hartree
76	C3 Ryd(3d)	0.001425280	-	1.424010056 Hartree
77	C3 Ryd(4d)	0.000132706	-	3.380525851 Hartree
78	C3 Ryd(3d)	0.001388849	-	1.510666453 Hartree
79	C3 Ryd(4d)	0.000133606	-	3.498247186 Hartree
80	C3 Ryd(3d)	0.001571323	-	1.553142198 Hartree
81	C3 Ryd(4d)	0.000100349	-	3.599225723 Hartree
82	C4 Cor(1s)	1.999985840	-	-10.295487369 Hartree
83	C4 Val(2s)	1.023779166	-	-0.222636784 Hartree
84	C4 Ryd(3s)	0.000976338	-	1.351743404 Hartree
85	C4 Ryd(4s)	0.000611629	-	2.536573148 Hartree
86	C4 Ryd(5s)	0.000009389	-	21.620409046 Hartree
87	C4 Val(2p)	0.972494076	-	-0.101280333 Hartree
88	C4 Ryd(3p)	0.002392655	-	0.625932550 Hartree
89	C4 Ryd(4p)	0.000236283	-	0.975593118 Hartree
90	C4 Ryd(5p)	0.000037017	-	3.226066593 Hartree
91	C4 Val(2p)	0.622872775	-	-0.139406619 Hartree
92	C4 Ryd(3p)	0.001741101	-	0.525123963 Hartree
93	C4 Ryd(4p)	0.000364573	-	0.660007800 Hartree
94	C4 Ryd(5p)	0.000033277	-	3.054766637 Hartree
95	C4 Val(2p)	1.077746289	-	-0.128692293 Hartree
96	C4 Ryd(3p)	0.003077231	-	0.687585573 Hartree
97	C4 Ryd(4p)	0.000110752	-	0.592578986 Hartree
98	C4 Ryd(5p)	0.000044023	-	3.217759715 Hartree
99	C4 Ryd(3d)	0.000723849	-	1.635217509 Hartree
100	C4 Ryd(4d)	0.000233462	-	3.453259813 Hartree
101	C4 Ryd(3d)	0.000846949	-	1.690131354 Hartree
102	C4 Ryd(4d)	0.000231214	-	3.376964720 Hartree
103	C4 Ryd(3d)	0.000819582	-	1.557089052 Hartree
104	C4 Ryd(4d)	0.000225955	-	3.251215906 Hartree
105	C4 Ryd(3d)	0.001229760	-	1.600941646 Hartree
106	C4 Ryd(4d)	0.000150907	-	3.487257809 Hartree
107	C4 Ryd(3d)	0.001458305	-	1.672499650 Hartree
108	C4 Ryd(4d)	0.000180424	-	3.477642186 Hartree
109	C5 Cor(1s)	1.999985339	-	-10.240735190 Hartree
110	C5 Val(2s)	0.997466103	-	-0.188786381 Hartree
111	C5 Ryd(3s)	0.001896606	-	1.425363888 Hartree
112	C5 Ryd(4s)	0.000520634	-	6.893164726 Hartree
113	C5 Ryd(5s)	0.000006419	-	14.055285167 Hartree
114	C5 Val(2p)	1.068925219	-	-0.117870755 Hartree
115	C5 Ryd(3p)	0.004271745	-	0.807136696 Hartree
116	C5 Ryd(4p)	0.000377599	-	0.916724550 Hartree
117	C5 Ryd(5p)	0.000104236	-	3.283985394 Hartree
118	C5 Val(2p)	0.991708733	-	-0.132009281 Hartree
119	C5 Ryd(3p)	0.002096600	-	0.561159272 Hartree
120	C5 Ryd(4p)	0.000289417	-	0.576248216 Hartree
121	C5 Ryd(5p)	0.000067743	-	3.066458802 Hartree
122	C5 Val(2p)	1.192231127	-	-0.141204239 Hartree
123	C5 Ryd(3p)	0.005213375	-	0.744967653 Hartree
124	C5 Ryd(4p)	0.000130337	-	0.808881368 Hartree
125	C5 Ryd(5p)	0.000066274	-	3.292635042 Hartree
126	C5 Ryd(3d)	0.001033320	-	1.598498862 Hartree
127	C5 Ryd(4d)	0.000316903	-	3.494230453 Hartree
128	C5 Ryd(3d)	0.002100439	-	1.633504840 Hartree
129	C5 Ryd(4d)	0.000220591	-	3.468258819 Hartree
130	C5 Ryd(3d)	0.000919701	-	1.555485016 Hartree
131	C5 Ryd(4d)	0.000244863	-	3.291099414 Hartree
132	C5 Ryd(3d)	0.000480940	-	1.586770491 Hartree
133	C5 Ryd(4d)	0.000182937	-	3.403270584 Hartree
134	C5 Ryd(3d)	0.000919509	-	1.706015387 Hartree
135	C5 Ryd(4d)	0.000153204	-	3.504321153 Hartree
136	C6 Cor(1s)	1.999985344	-	-10.236718171 Hartree
137	C6 Val(2s)	1.077268731	-	-0.237497366 Hartree
138	C6 Ryd(3s)	0.001356752	-	1.289004513 Hartree
139	C6 Ryd(4s)	0.000225720	-	7.652978702 Hartree
140	C6 Ryd(5s)	0.000010101	-	13.621812231 Hartree
141	C6 Val(2p)	1.058001878	-	-0.110317278 Hartree
142	C6 Ryd(4p)	0.001882880	-	0.604025472 Hartree
143	C6 Ryd(3p)	0.000322386	-	0.580572185 Hartree
144	C6 Ryd(5p)	0.000054346	-	3.444376270 Hartree
145	C6 Val(2p)	0.967851321	-	-0.132147320 Hartree
146	C6 Ryd(4p)	0.003869175	-	0.609001001 Hartree
147	C6 Ryd(3p)	0.000317053	-	0.633718787 Hartree
148	C6 Ryd(5p)	0.000028359	-	3.363860829 Hartree
149	C6 Val(2p)	1.190294048	-	-0.129861455 Hartree
150	C6 Ryd(4p)	0.001778599	-	0.607247734 Hartree
151	C6 Ryd(3p)	0.000073379	-	0.398353642 Hartree
152	C6 Ryd(5p)	0.000041403	-	3.456407287 Hartree
153	C6 Ryd(3d)	0.000729894	-	1.572397658 Hartree
154	C6 Ryd(4d)	0.000163243	-	3.531484998 Hartree
155	C6 Ryd(3d)	0.000848490	-	1.535458058 Hartree
156	C6 Ryd(4d)	0.000181708	-	3.343888184 Hartree
157	C6 Ryd(3d)	0.000631412	-	1.468022017 Hartree
158	C6 Ryd(4d)	0.000113440	-	3.262251978 Hartree
159	C6 Ryd(3d)	0.001169083	-	1.552476308 Hartree
160	C6 Ryd(4d)	0.000161023	-	3.462696235 Hartree
161	C6 Ryd(3d)	0.001671275	-	1.633596660 Hartree
162	C6 Ryd(4d)	0.000089722	-	3.591730083 Hartree
163	H7 Val(1s)	0.767076440	-	0.036475854 Hartree
164	H7 Ryd(2s)	0.000869288	-	0.706273691 Hartree
165	H7 Ryd(3s)	0.000053296	-	2.232059175 Hartree
166	H7 Ryd(2p)	0.000050511	-	1.999432246 Hartree
167	H7 Ryd(2p)	0.000062743	-	1.945863332 Hartree
168	H7 Ryd(2p)	0.000805962	-	2.474241291 Hartree
169	H8 Val(1s)	0.730734321	-	0.045374085 Hartree
170	H8 Ryd(2s)	0.000587319	-	0.589220974 Hartree
171	H8 Ryd(3s)	0.000098743	-	2.291756242 Hartree
172	H8 Ryd(2p)	0.000241803	-	2.148738538 Hartree
173	H8 Ryd(2p)	0.000486853	-	2.263151330 Hartree
174	H8 Ryd(2p)	0.000120722	-	2.017167679 Hartree
175	C9 Cor(1s)	1.999985694	-	-10.187531488 Hartree
176	C9 Val(2s)	1.088959572	-	-0.194824254 Hartree
177	C9 Ryd(3s)	0.000396522	-	0.967070248 Hartree
178	C9 Ryd(4s)	0.000029015	-	4.038280948 Hartree
179	C9 Ryd(5s)	0.000001688	-	18.784376180 Hartree
180	C9 Val(2p)	1.039367748	-	-0.093627788 Hartree
181	C9 Ryd(3p)	0.001682745	-	0.557326060 Hartree
182	C9 Ryd(4p)	0.000121558	-	1.575475126 Hartree
183	C9 Ryd(5p)	0.000059701	-	2.765661262 Hartree
184	C9 Val(2p)	1.229802645	-	-0.119356136 Hartree
185	C9 Ryd(3p)	0.002637188	-	0.600087135 Hartree
186	C9 Ryd(4p)	0.000030778	-	1.056065797 Hartree
187	C9 Ryd(5p)	0.000010373	-	2.612430175 Hartree
188	C9 Val(2p)	1.211820101	-	-0.114501810 Hartree
189	C9 Ryd(3p)	0.002095986	-	0.574021449 Hartree
190	C9 Ryd(4p)	0.000028365	-	1.068847672 Hartree
191	C9 Ryd(5p)	0.000016229	-	2.647205918 Hartree
192	C9 Ryd(3d)	0.000602469	-	1.638081605 Hartree
193	C9 Ryd(4d)	0.000072326	-	3.257607654 Hartree
194	C9 Ryd(3d)	0.000497561	-	1.607854882 Hartree
195	C9 Ryd(4d)	0.000165312	-	3.115044703 Hartree
196	C9 Ryd(3d)	0.000981570	-	1.577916781 Hartree
197	C9 Ryd(4d)	0.000007816	-	3.113086100 Hartree
198	C9 Ryd(3d)	0.001348708	-	1.694627076 Hartree
199	C9 Ryd(4d)	0.000027094	-	3.295855839 Hartree
200	C9 Ryd(3d)	0.001589997	-	1.721323251 Hartree
201	C9 Ryd(4d)	0.000025252	-	3.349415523 Hartree
202	H10 Val(1s)	0.766407355	-	0.044775044 Hartree
203	H10 Ryd(2s)	0.000417452	-	0.438510782 Hartree
204	H10 Ryd(3s)	0.000040366	-	2.364216668 Hartree
205	H10 Ryd(2p)	0.000179305	-	2.121603770 Hartree
206	H10 Ryd(2p)	0.000261171	-	2.291656584 Hartree
207	H10 Ryd(2p)	0.000101335	-	2.004309007 Hartree
208	H11 Val(1s)	0.778168250	-	0.039683470 Hartree
209	H11 Ryd(2s)	0.000670888	-	0.531575698 Hartree
210	H11 Ryd(3s)	0.000043918	-	2.278325974 Hartree
211	H11 Ryd(2p)	0.000087033	-	1.966259015 Hartree
212	H11 Ryd(2p)	0.000037627	-	1.893043937 Hartree
213	H11 Ryd(2p)	0.000457926	-	2.523251217 Hartree
214	H12 Val(1s)	0.773076357	-	0.043278090 Hartree
215	H12 Ryd(2s)	0.000545638	-	0.508252570 Hartree
216	H12 Ryd(3s)	0.000051938	-	2.312223951 Hartree
217	H12 Ryd(2p)	0.000166598	-	2.082672948 Hartree
218	H12 Ryd(2p)	0.000309878	-	2.352302192 Hartree
219	H12 Ryd(2p)	0.000083376	-	1.967632680 Hartree
220	H13 Val(1s)	0.739268797	-	0.041614636 Hartree
221	H13 Ryd(2s)	0.001267007	-	0.560467583 Hartree
222	H13 Ryd(3s)	0.000071110	-	2.398443179 Hartree
223	H13 Ryd(2p)	0.000106718	-	2.096194567 Hartree
224	H13 Ryd(2p)	0.000080798	-	1.930830943 Hartree
225	H13 Ryd(2p)	0.000732803	-	2.527581907 Hartree
226	H14 Val(1s)	0.762280893	-	0.022738536 Hartree
227	H14 Ryd(2s)	0.000555621	-	0.854273299 Hartree
228	H14 Ryd(3s)	0.000130498	-	2.043189860 Hartree
229	H14 Ryd(2p)	0.000118932	-	2.030329715 Hartree
230	H14 Ryd(2p)	0.000142945	-	1.941962378 Hartree
231	H14 Ryd(2p)	0.000950199	-	2.345988275 Hartree
232	H15 Val(1s)	0.737631818	-	0.040095875 Hartree
233	H15 Ryd(2s)	0.000884325	-	0.464617379 Hartree
234	H15 Ryd(3s)	0.000041391	-	2.387425787 Hartree
235	H15 Ryd(2p)	0.000159642	-	2.084476219 Hartree
236	H15 Ryd(2p)	0.000372418	-	2.390612826 Hartree
237	H15 Ryd(2p)	0.000136145	-	2.062370124 Hartree
238	H16 Val(1s)	0.750105455	-	0.034594514 Hartree
239	H16 Ryd(2s)	0.001145854	-	0.621323282 Hartree
240	H16 Ryd(3s)	0.000051197	-	2.260733199 Hartree
241	H16 Ryd(2p)	0.000076594	-	2.000910928 Hartree
242	H16 Ryd(2p)	0.000069311	-	2.017591442 Hartree
243	H16 Ryd(2p)	0.000565113	-	2.511795790 Hartree
244	H17 Val(1s)	0.759404482	-	0.050476759 Hartree
245	H17 Ryd(2s)	0.000664704	-	0.429298002 Hartree
246	H17 Ryd(3s)	0.000046025	-	2.406397750 Hartree
247	H17 Ryd(2p)	0.000515299	-	2.443779493 Hartree
248	H17 Ryd(2p)	0.000101668	-	1.989844213 Hartree
249	H17 Ryd(2p)	0.000132849	-	2.075917746 Hartree
250	H18 Val(1s)	0.779828644	-	0.041400050 Hartree
251	H18 Ryd(2s)	0.001005092	-	0.584654103 Hartree
252	H18 Ryd(3s)	0.000048188	-	2.300609595 Hartree
253	H18 Ryd(2p)	0.000061637	-	2.027935697 Hartree
254	H18 Ryd(2p)	0.000076956	-	1.979940974 Hartree
255	H18 Ryd(2p)	0.000641119	-	2.480969030 Hartree
256	H19 Val(1s)	0.746943363	-	0.043844495 Hartree
257	H19 Ryd(2s)	0.000871829	-	0.487374055 Hartree
258	H19 Ryd(3s)	0.000054066	-	2.371309262 Hartree
259	H19 Ryd(2p)	0.000205076	-	2.103433733 Hartree
260	H19 Ryd(2p)	0.000392224	-	2.392724553 Hartree
261	H19 Ryd(2p)	0.000103730	-	2.063380477 Hartree
262	H20 Val(1s)	0.776836118	-	0.042576356 Hartree
263	H20 Ryd(2s)	0.001157179	-	0.609714381 Hartree
264	H20 Ryd(3s)	0.000050851	-	2.293066080 Hartree
265	H20 Ryd(2p)	0.000081239	-	2.006241885 Hartree
266	H20 Ryd(2p)	0.000073105	-	2.031173936 Hartree
267	H20 Ryd(2p)	0.000541344	-	2.518961505 Hartree

Natural Hybrid Orbitals


Orbital	Description	Occupancy	Spin	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999985687	-	-10.197839670 Hartree
2	CR(1)C2 s(100.00%)	1.999985819	-	-10.212862317 Hartree
3	CR(1)C3 s(100.00%)	1.999985080	-	-10.217146106 Hartree
4	CR(1)C4 s(100.00%)	1.999985840	-	-10.295487369 Hartree
5	CR(1)C5 s(100.00%)	1.999985339	-	-10.240735190 Hartree
6	CR(1)C6 s(100.00%)	1.999985344	-	-10.236718171 Hartree
7	CR(1)C9 s(100.00%)	1.999985694	-	-10.187531488 Hartree
8	BD(1)C1(C2) 1s(27.96%)p2.57(71.91%)d0.00(0.13%)	1.001313207	-	-0.094891655 Hartree
9	BD(1)C2(C1) 2s(29.33%)p2.41(70.54%)d0.00(0.13%)	0.991408741	-	-0.097507100 Hartree
10	BD(1)C1(C6) 1s(27.78%)p2.59(72.08%)d0.00(0.14%)	0.982978784	-	-0.094126847 Hartree
11	BD(1)C6(C1) 6s(31.50%)p2.17(68.37%)d0.00(0.13%)	1.013676616	-	-0.113489029 Hartree
12	BD(1)C1(H19) 1s(21.80%)p3.58(78.11%)d0.00(0.08%)	1.215858076	-	-0.143998478 Hartree
13	BD(1)H19(C1) 19s(99.94%)p0.00(0.06%)	0.747425817	-	0.044607984 Hartree
14	BD(1)C1(H20) 1s(22.44%)p3.45(77.46%)d0.00(0.10%)	1.216292552	-	-0.142408360 Hartree
15	BD(1)H20(C1) 20s(99.94%)p0.00(0.06%)	0.777335200	-	0.043611911 Hartree
16	BD(1)C2(C3) 2s(23.94%)p3.17(75.93%)d0.01(0.13%)	0.899488724	-	-0.113101883 Hartree
17	BD(1)C3(C2) 3s(24.49%)p3.08(75.38%)d0.01(0.13%)	1.008250469	-	-0.127789121 Hartree
18	BD(1)C2(H17) 2s(23.23%)p3.30(76.69%)d0.00(0.08%)	1.223481385	-	-0.146226212 Hartree
19	BD(1)H17(C2) 17s(99.93%)p0.00(0.07%)	0.759968460	-	0.051419486 Hartree
20	BD(1)C2(H18) 2s(23.39%)p3.27(76.50%)d0.00(0.10%)	1.216108964	-	-0.148389384 Hartree
21	BD(1)H18(C2) 18s(99.92%)p0.00(0.08%)	0.780444856	-	0.042719545 Hartree
22	BD(1)C3(C4) 3s(28.94%)p2.45(70.88%)d0.01(0.18%)	0.987936913	-	-0.107547316 Hartree
23	BD(1)C4(C3) 4s(35.28%)p1.83(64.60%)d0.00(0.12%)	1.007971307	-	-0.119038330 Hartree
24	BD(1)C3(H15) 3s(23.31%)p3.29(76.61%)d0.00(0.08%)	1.236630431	-	-0.164767460 Hartree
25	BD(1)H15(C3) 15s(99.94%)p0.00(0.06%)	0.738103132	-	0.040541900 Hartree
26	BD(1)C3(H16) 3s(23.21%)p3.30(76.69%)d0.00(0.10%)	1.231936806	-	-0.166314521 Hartree
27	BD(1)H16(C3) 16s(99.93%)p0.00(0.07%)	0.750612733	-	0.035672174 Hartree
28	BD(1)C4(C5) 4s(36.44%)p1.74(63.42%)d0.00(0.14%)	0.990461154	-	-0.098694147 Hartree
29	BD(1)C5(C4) 5s(29.55%)p2.38(70.31%)d0.01(0.15%)	1.012109840	-	-0.108813823 Hartree
30	BD(1)C4(H14) 4s(27.77%)p2.60(72.15%)d0.00(0.08%)	1.233621010	-	-0.193847205 Hartree
31	BD(1)H14(C4) 14s(99.88%)p0.00(0.12%)	0.763245787	-	0.024987437 Hartree
32	BD(1)C5(C6) 5s(17.11%)p4.83(82.71%)d0.01(0.17%)	0.942400548	-	-0.149201928 Hartree
33	BD(1)C6(C5) 6s(21.69%)p3.60(78.17%)d0.01(0.14%)	0.835766713	-	-0.149970381 Hartree
34	BD(1)C5(C9) 5s(30.46%)p2.28(69.49%)d0.00(0.05%)	1.060044751	-	-0.135110694 Hartree
35	BD(1)C9(C5) 9s(29.20%)p2.42(70.67%)d0.00(0.13%)	0.927588566	-	-0.079743375 Hartree
36	BD(1)C5(H13) 5s(22.82%)p3.38(77.10%)d0.00(0.08%)	1.245244856	-	-0.173486052 Hartree
37	BD(1)H13(C5) 13s(99.92%)p0.00(0.08%)	0.739902541	-	0.043148983 Hartree
38	BD(1)C6(H7) 6s(25.42%)p2.93(74.48%)d0.00(0.10%)	1.230260007	-	-0.173276220 Hartree
39	BD(1)H7(C6) 7s(99.90%)p0.00(0.10%)	0.767852277	-	0.038049131 Hartree
40	BD(1)C6(H8) 6s(21.24%)p3.70(78.67%)d0.00(0.08%)	1.221749687	-	-0.162597684 Hartree
41	BD(1)H8(C6) 8s(99.92%)p0.00(0.08%)	0.731361762	-	0.046789949 Hartree
42	BD(1)C9(H10) 9s(23.37%)p3.27(76.53%)d0.00(0.10%)	1.216694784	-	-0.141949613 Hartree
43	BD(1)H10(C9) 10s(99.95%)p0.00(0.05%)	0.766798299	-	0.045364429 Hartree
44	BD(1)C9(H11) 9s(23.85%)p3.19(76.05%)d0.00(0.10%)	1.214762600	-	-0.143906283 Hartree
45	BD(1)H11(C9) 11s(99.94%)p0.00(0.06%)	0.778609144	-	0.040554534 Hartree
46	BD(1)C9(H12) 9s(23.56%)p3.24(76.35%)d0.00(0.10%)	1.217606020	-	-0.141604381 Hartree
47	BD(1)H12(C9) 12s(99.95%)p0.00(0.05%)	0.773488408	-	0.043917575 Hartree
48	RY(1)C1 s(4.59%)p19.11(87.70%)d1.68(7.71%)	0.471676582	-	-0.161543157 Hartree
49	RY(2)C1 s(3.01%)p24.76(74.43%)d7.51(22.56%)	0.003915689	-	0.858175257 Hartree
50	RY(3)C1 s(0.06%)p99.99(89.78%)d99.99(10.16%)	0.001415230	-	1.157554969 Hartree
51	RY(4)C1 s(8.49%)p5.83(49.46%)d4.96(42.05%)	0.000779866	-	1.276362933 Hartree
52	RY(5)C1 s(48.18%)p0.59(28.26%)d0.49(23.56%)	0.000319367	-	1.771086192 Hartree
53	RY(6)C1 s(14.44%)p1.08(15.54%)d4.85(70.02%)	0.000251264	-	3.638040964 Hartree
54	RY(7)C1 s(25.35%)p1.14(28.82%)d1.81(45.82%)	0.000236198	-	2.564773299 Hartree
55	RY(8)C1 s(37.44%)p1.02(38.13%)d0.65(24.43%)	0.000125715	-	1.333203878 Hartree
56	RY(9)C1 s(8.10%)p3.24(26.23%)d8.10(65.66%)	0.000069900	-	1.539581242 Hartree
57	RY(10)C1 s(0.88%)p16.03(14.17%)d96.12(84.95%)	0.000042411	-	2.185923166 Hartree
58	RY(11)C1 s(6.75%)p4.25(28.67%)d9.57(64.58%)	0.000020271	-	2.467116600 Hartree
59	RY(12)C1 s(6.39%)p3.61(23.06%)d11.04(70.55%)	0.000016084	-	2.536970052 Hartree
60	RY(13)C1 s(9.85%)p4.42(43.50%)d4.74(46.65%)	0.000011599	-	1.796725666 Hartree
61	RY(14)C1 s(8.57%)p4.48(38.38%)d6.19(53.05%)	0.000006405	-	3.255322171 Hartree
62	RY(15)C1 s(5.62%)p7.95(44.74%)d8.83(49.64%)	0.000003915	-	2.501418927 Hartree
63	RY(16)C1 s(10.09%)p4.52(45.59%)d4.39(44.32%)	0.000002657	-	1.889284864 Hartree
64	RY(17)C1 s(3.46%)p7.76(26.83%)d20.16(69.71%)	0.000001147	-	2.070724929 Hartree
65	RY(18)C1 s(11.87%)p2.21(26.19%)d5.22(61.94%)	0.000000010	-	3.994302549 Hartree
66	RY(19)C1 s(53.12%)p0.48(25.67%)d0.40(21.21%)	0.000000854	-	2.677257811 Hartree
67	RY(20)C1 s(3.28%)p11.41(37.44%)d18.07(59.28%)	0.000000023	-	13.664329721 Hartree
68	RY(21)C1 s(10.27%)p6.07(62.32%)d2.67(27.41%)	0.000000000	-	3.852212806 Hartree
69	RY(22)C1 s(20.20%)p2.25(45.52%)d1.70(34.28%)	0.000000307	-	4.202878154 Hartree
70	RY(1)C2 s(7.52%)p11.60(87.19%)d0.70(5.30%)	0.000000056	-	3.470544462 Hartree
71	RY(2)C2 s(5.93%)p10.48(62.12%)d5.39(31.95%)	0.003964173	-	0.835824193 Hartree
72	RY(3)C2 s(0.16%)p99.99(85.50%)d87.24(14.34%)	0.001091991	-	1.363367032 Hartree
73	RY(4)C2 s(17.57%)p2.86(50.19%)d1.84(32.24%)	0.000452428	-	1.117297243 Hartree
74	RY(5)C2 s(41.19%)p0.46(18.75%)d0.97(40.06%)	0.000330573	-	1.443950928 Hartree
75	RY(6)C2 s(4.37%)p1.48(6.46%)d20.41(89.17%)	0.000270228	-	2.444060921 Hartree
76	RY(7)C2 s(5.80%)p9.12(52.88%)d7.12(41.31%)	0.000168864	-	3.006459222 Hartree
77	RY(8)C2 s(15.18%)p0.84(12.69%)d4.75(72.13%)	0.000130447	-	0.831142126 Hartree
78	RY(9)C2 s(3.15%)p12.03(37.93%)d18.69(58.92%)	0.000052510	-	2.522209953 Hartree
79	RY(10)C2 s(4.61%)p7.18(33.13%)d13.49(62.26%)	0.000026923	-	1.987327700 Hartree
80	RY(11)C2 s(49.28%)p0.27(13.52%)d0.75(37.20%)	0.000012759	-	2.075571459 Hartree
81	RY(12)C2 s(3.04%)p10.10(30.73%)d21.78(66.23%)	0.000004926	-	1.802565348 Hartree
82	RY(13)C2 s(22.84%)p1.35(30.86%)d2.03(46.29%)	0.000005827	-	2.586030218 Hartree
83	RY(14)C2 s(0.14%)p99.99(46.56%)d99.99(53.30%)	0.000004068	-	1.707981862 Hartree
84	RY(15)C2 s(4.88%)p9.09(44.31%)d10.42(50.81%)	0.000002381	-	2.142826216 Hartree
85	RY(16)C2 s(12.42%)p4.63(57.51%)d2.42(30.07%)	0.000000000	-	2.230261034 Hartree
86	RY(17)C2 s(3.97%)p11.21(44.48%)d12.99(51.55%)	0.000000248	-	5.320451659 Hartree
87	RY(18)C2 s(3.94%)p9.48(37.34%)d14.90(58.72%)	0.000000528	-	1.895684591 Hartree
88	RY(19)C2 s(13.33%)p2.22(29.58%)d4.28(57.09%)	0.000001174	-	1.658617821 Hartree
89	RY(20)C2 s(23.83%)p0.76(18.02%)d2.44(58.15%)	0.000001722	-	2.535058335 Hartree
90	RY(21)C2 s(53.50%)p0.55(29.60%)d0.32(16.90%)	0.000000001	-	7.500957135 Hartree
91	RY(22)C2 s(3.45%)p20.60(70.96%)d7.43(25.60%)	0.000000027	-	13.466437232 Hartree
92	RY(1)C3 s(1.14%)p82.61(94.43%)d3.87(4.42%)	0.000000016	-	3.264842974 Hartree
93	RY(2)C3 s(2.86%)p27.15(77.61%)d6.83(19.53%)	0.006773357	-	0.879268877 Hartree
94	RY(3)C3 s(25.92%)p1.88(48.64%)d0.98(25.45%)	0.000805805	-	1.480528248 Hartree
95	RY(4)C3 s(11.73%)p1.63(19.13%)d5.89(69.14%)	0.000677866	-	1.354953944 Hartree
96	RY(5)C3 s(38.48%)p0.34(13.05%)d1.26(48.47%)	0.000407238	-	1.901111194 Hartree
97	RY(6)C3 s(16.53%)p3.03(50.15%)d2.02(33.32%)	0.000298234	-	5.005471678 Hartree
98	RY(7)C3 s(4.40%)p9.49(41.79%)d12.22(53.81%)	0.000228632	-	1.390823185 Hartree
99	RY(8)C3 s(18.94%)p1.61(30.50%)d2.67(50.56%)	0.000121564	-	1.513748038 Hartree
100	RY(9)C3 s(4.63%)p2.84(13.13%)d17.78(82.24%)	0.000101897	-	1.550117599 Hartree
101	RY(10)C3 s(9.59%)p3.27(31.34%)d6.16(59.06%)	0.000035152	-	2.480225425 Hartree
102	RY(11)C3 s(22.26%)p1.04(23.10%)d2.45(54.64%)	0.000026532	-	1.892807331 Hartree
103	RY(12)C3 s(7.54%)p9.40(70.89%)d2.86(21.56%)	0.000017727	-	3.919998187 Hartree
104	RY(13)C3 s(4.04%)p9.77(39.47%)d13.99(56.50%)	0.000010093	-	2.028102426 Hartree
105	RY(14)C3 s(26.42%)p1.55(41.05%)d1.23(32.53%)	0.000003722	-	2.661237431 Hartree
106	RY(15)C3 s(4.80%)p6.31(30.32%)d13.50(64.87%)	0.000001514	-	2.543021038 Hartree
107	RY(16)C3 s(1.35%)p63.23(85.62%)d9.62(13.03%)	0.000002301	-	3.212030039 Hartree
108	RY(17)C3 s(57.79%)p0.35(20.21%)d0.38(22.00%)	0.000000125	-	3.279198931 Hartree
109	RY(18)C3 s(12.71%)p5.75(73.01%)d1.12(14.28%)	0.000000290	-	8.661906428 Hartree
110	RY(19)C3 s(7.66%)p2.57(19.72%)d9.48(72.62%)	0.000000013	-	4.491670712 Hartree
111	RY(20)C3 s(3.31%)p2.58(8.55%)d26.64(88.14%)	0.000000030	-	4.386042253 Hartree
112	RY(21)C3 s(4.31%)p7.48(32.23%)d14.72(63.46%)	0.000000001	-	3.273885411 Hartree
113	RY(22)C3 s(13.63%)p2.68(36.49%)d3.66(49.88%)	0.000000475	-	2.268071031 Hartree
114	RY(1)C4 s(9.12%)p9.00(82.08%)d0.97(8.80%)	0.000000714	-	1.761917415 Hartree
115	RY(2)C4 s(2.49%)p32.18(80.12%)d6.99(17.39%)	0.004431385	-	1.012395182 Hartree
116	RY(3)C4 s(36.25%)p0.97(35.07%)d0.79(28.68%)	0.001309745	-	0.971716005 Hartree
117	RY(4)C4 s(29.80%)p1.53(45.63%)d0.82(24.58%)	0.001024768	-	1.338671260 Hartree
118	RY(5)C4 s(9.29%)p4.18(38.80%)d5.59(51.91%)	0.000766505	-	1.120584993 Hartree
119	RY(6)C4 s(3.94%)p6.52(25.70%)d17.84(70.36%)	0.000553906	-	1.460965657 Hartree
120	RY(7)C4 s(1.51%)p15.90(23.95%)d49.48(74.55%)	0.000246622	-	2.022416199 Hartree
121	RY(8)C4 s(30.40%)p0.63(19.01%)d1.66(50.59%)	0.000177902	-	2.704160512 Hartree
122	RY(9)C4 s(7.62%)p1.88(14.29%)d10.25(78.09%)	0.000138016	-	2.368709430 Hartree
123	RY(10)C4 s(15.65%)p1.09(17.13%)d4.29(67.22%)	0.000093056	-	2.180492751 Hartree
124	RY(11)C4 s(5.57%)p2.82(15.68%)d14.14(78.75%)	0.000078521	-	1.769044294 Hartree
125	RY(12)C4 s(10.21%)p3.70(37.81%)d5.09(51.98%)	0.000032933	-	1.985800421 Hartree
126	RY(13)C4 s(9.76%)p2.55(24.89%)d6.70(65.35%)	0.000019065	-	2.676622089 Hartree
127	RY(14)C4 s(4.26%)p9.95(42.34%)d12.55(53.40%)	0.000008943	-	2.373168656 Hartree
128	RY(15)C4 s(18.54%)p2.70(50.12%)d1.69(31.34%)	0.000007064	-	2.851811928 Hartree
129	RY(16)C4 s(8.99%)p5.81(52.28%)d4.31(38.72%)	0.000004934	-	5.679804312 Hartree
130	RY(17)C4 s(16.80%)p2.47(41.44%)d2.49(41.76%)	0.000001668	-	2.353592393 Hartree
131	RY(18)C4 s(2.31%)p28.22(65.20%)d14.06(32.49%)	0.000000010	-	5.341376493 Hartree
132	RY(19)C4 s(5.20%)p7.66(39.81%)d10.57(54.99%)	0.000000643	-	2.126481591 Hartree
133	RY(20)C4 s(67.29%)p0.33(22.35%)d0.15(10.36%)	0.000000962	-	3.165483802 Hartree
134	RY(21)C4 s(3.63%)p18.29(66.46%)d8.23(29.91%)	0.000000003	-	13.829483152 Hartree
135	RY(22)C4 s(1.49%)p40.41(60.21%)d25.71(38.30%)	0.000000113	-	2.324375806 Hartree
136	RY(1)C5 s(7.10%)p12.38(87.88%)d0.71(5.02%)	0.000000162	-	2.600310059 Hartree
137	RY(2)C5 s(0.13%)p99.99(86.21%)d99.99(13.67%)	0.007378059	-	1.032668947 Hartree
138	RY(3)C5 s(11.45%)p3.71(42.45%)d4.03(46.10%)	0.001264148	-	1.015231181 Hartree
139	RY(4)C5 s(16.99%)p3.50(59.49%)d1.38(23.53%)	0.000915386	-	2.207700334 Hartree
140	RY(5)C5 s(46.15%)p0.19(8.98%)d0.97(44.87%)	0.000809978	-	1.466592993 Hartree
141	RY(6)C5 s(0.83%)p86.80(71.82%)d33.06(27.36%)	0.000552516	-	3.587577239 Hartree
142	RY(7)C5 s(52.46%)p0.26(13.52%)d0.65(34.02%)	0.000397499	-	1.337507798 Hartree
143	RY(8)C5 s(0.62%)p40.72(25.40%)d99.99(73.98%)	0.000318265	-	4.686558658 Hartree
144	RY(9)C5 s(21.36%)p0.95(20.27%)d2.73(58.37%)	0.000216335	-	2.638081580 Hartree
145	RY(10)C5 s(0.33%)p99.90(32.73%)d99.99(66.94%)	0.000112428	-	1.700729122 Hartree
146	RY(11)C5 s(6.80%)p6.89(46.85%)d6.81(46.35%)	0.000087948	-	2.063671008 Hartree
147	RY(12)C5 s(7.76%)p1.19(9.27%)d10.69(82.97%)	0.000037757	-	1.789528994 Hartree
148	RY(13)C5 s(8.18%)p2.82(23.09%)d8.40(68.73%)	0.000029723	-	2.574633622 Hartree
149	RY(14)C5 s(3.25%)p8.44(27.44%)d21.32(69.31%)	0.000013425	-	2.675100044 Hartree
150	RY(15)C5 s(1.30%)p29.09(37.92%)d46.61(60.77%)	0.000004778	-	1.611093843 Hartree
151	RY(16)C5 s(24.19%)p1.31(31.58%)d1.83(44.23%)	0.000002489	-	2.902536448 Hartree
152	RY(17)C5 s(1.17%)p31.44(36.68%)d53.27(62.15%)	0.000000032	-	7.051881964 Hartree
153	RY(18)C5 s(32.86%)p0.79(26.06%)d1.25(41.08%)	0.000000616	-	2.323718245 Hartree
154	RY(19)C5 s(0.58%)p99.99(80.05%)d33.41(19.37%)	0.000001225	-	5.874828512 Hartree
155	RY(20)C5 s(21.36%)p2.71(57.86%)d0.97(20.77%)	0.000001809	-	2.503449352 Hartree
156	RY(21)C5 s(18.64%)p3.11(57.93%)d1.26(23.43%)	0.000000001	-	4.103103172 Hartree
157	RY(22)C5 s(16.56%)p1.02(16.91%)d4.02(66.54%)	0.000000152	-	1.649902460 Hartree
158	RY(1)C6 s(13.50%)p6.03(81.38%)d0.38(5.12%)	0.000000013	-	4.864112121 Hartree
159	RY(2)C6 s(15.82%)p4.69(74.25%)d0.63(9.93%)	0.003569045	-	1.076917067 Hartree
160	RY(3)C6 s(8.96%)p4.89(43.87%)d5.26(47.17%)	0.002002960	-	0.864513114 Hartree
161	RY(4)C6 s(46.24%)p0.61(28.13%)d0.55(25.63%)	0.000746634	-	1.615402940 Hartree
162	RY(5)C6 s(2.42%)p21.31(51.57%)d19.02(46.01%)	0.000413451	-	2.126587691 Hartree
163	RY(6)C6 s(16.34%)p3.01(49.19%)d2.11(34.47%)	0.000347147	-	1.532700393 Hartree
164	RY(7)C6 s(4.67%)p4.68(21.86%)d15.72(73.47%)	0.000208352	-	2.835078542 Hartree
165	RY(8)C6 s(6.56%)p3.43(22.51%)d10.81(70.93%)	0.000169749	-	2.079869766 Hartree
166	RY(9)C6 s(10.25%)p2.74(28.09%)d6.02(61.66%)	0.000081202	-	1.714490270 Hartree
167	RY(10)C6 s(21.80%)p0.52(11.39%)d3.06(66.81%)	0.000046856	-	2.364313396 Hartree
168	RY(11)C6 s(6.98%)p6.56(45.82%)d6.76(47.20%)	0.000035634	-	5.086161232 Hartree
169	RY(12)C6 s(5.31%)p6.81(36.18%)d11.01(58.51%)	0.000026754	-	2.642857740 Hartree
170	RY(13)C6 s(14.83%)p1.78(26.35%)d3.97(58.82%)	0.000010669	-	2.792517662 Hartree
171	RY(14)C6 s(27.09%)p1.58(42.88%)d1.11(30.03%)	0.000009244	-	2.630135831 Hartree
172	RY(15)C6 s(8.10%)p4.52(36.63%)d6.83(55.27%)	0.000006284	-	5.890107107 Hartree
173	RY(16)C6 s(10.83%)p4.71(50.96%)d3.53(38.21%)	0.000005110	-	2.459709938 Hartree
174	RY(17)C6 s(2.15%)p37.18(79.84%)d8.39(18.02%)	0.000002000	-	2.328310101 Hartree
175	RY(18)C6 s(20.54%)p2.43(50.01%)d1.43(29.46%)	0.000000918	-	2.739566999 Hartree
176	RY(19)C6 s(2.98%)p7.53(22.47%)d24.99(74.55%)	0.000000100	-	1.530548361 Hartree
177	RY(20)C6 s(29.39%)p0.93(27.40%)d1.47(43.21%)	0.000000053	-	3.652020880 Hartree
178	RY(21)C6 s(9.95%)p3.09(30.75%)d5.96(59.30%)	0.000000012	-	5.569012443 Hartree
179	RY(22)C6 s(15.42%)p2.52(38.80%)d2.97(45.78%)	0.000000199	-	3.448730875 Hartree
180	RY(1)H7 s(99.13%)p0.01(0.87%)	0.000000025	-	4.225318380 Hartree
181	RY(2)H7 s(51.30%)p0.95(48.70%)	0.000881941	-	0.712795690 Hartree
182	RY(3)H7 s(1.48%)p66.43(98.52%)	0.000081826	-	2.334126547 Hartree
183	RY(4)H7 s(13.12%)p6.62(86.88%)	0.000048892	-	2.003728654 Hartree
184	RY(5)H7 s(35.06%)p1.85(64.94%)	0.000034667	-	2.227817448 Hartree
185	RY(1)H8 s(97.02%)p0.03(2.98%)	0.000018637	-	2.077828119 Hartree
186	RY(2)H8 s(32.90%)p2.04(67.10%)	0.000607229	-	0.612340940 Hartree
187	RY(3)H8 s(39.05%)p1.56(60.95%)	0.000155499	-	2.077165131 Hartree
188	RY(4)H8 s(24.38%)p3.10(75.62%)	0.000108780	-	2.392208676 Hartree
189	RY(5)H8 s(6.74%)p13.84(93.26%)	0.000019701	-	2.064962717 Hartree
190	RY(1)C9 s(2.06%)p45.33(93.38%)d2.21(4.56%)	0.000016791	-	2.161941435 Hartree
191	RY(2)C9 s(1.99%)p46.35(92.35%)d2.84(5.66%)	0.002749390	-	0.727311148 Hartree
192	RY(3)C9 s(8.87%)p6.11(54.19%)d4.17(36.94%)	0.002396239	-	0.731592157 Hartree
193	RY(4)C9 s(26.05%)p1.22(31.71%)d1.62(42.24%)	0.000283045	-	1.960792281 Hartree
194	RY(5)C9 s(8.95%)p3.97(35.48%)d6.21(55.57%)	0.000121693	-	2.173221723 Hartree
195	RY(6)C9 s(26.26%)p1.62(42.68%)d1.18(31.06%)	0.000077836	-	1.001795856 Hartree
196	RY(7)C9 s(6.97%)p2.21(15.43%)d11.13(77.59%)	0.000045114	-	2.135123757 Hartree
197	RY(8)C9 s(34.00%)p0.84(28.53%)d1.10(37.47%)	0.000025508	-	1.615887830 Hartree
198	RY(9)C9 s(8.58%)p2.59(22.24%)d8.06(69.18%)	0.000009854	-	1.186544641 Hartree
199	RY(10)C9 s(28.67%)p1.00(28.62%)d1.49(42.71%)	0.000006753	-	2.030235387 Hartree
200	RY(11)C9 s(10.91%)p3.13(34.10%)d5.04(54.99%)	0.000004652	-	3.598127014 Hartree
201	RY(12)C9 s(12.59%)p3.79(47.72%)d3.15(39.69%)	0.000001318	-	3.274840111 Hartree
202	RY(13)C9 s(4.59%)p8.33(38.24%)d12.46(57.17%)	0.000001382	-	1.898262673 Hartree
203	RY(14)C9 s(11.79%)p2.90(34.23%)d4.58(53.98%)	0.000001898	-	1.323808935 Hartree
204	RY(15)C9 s(42.13%)p0.85(35.90%)d0.52(21.98%)	0.000000013	-	2.754334320 Hartree
205	RY(16)C9 s(6.18%)p8.39(51.86%)d6.79(41.96%)	0.000000381	-	7.359462298 Hartree
206	RY(17)C9 s(12.80%)p2.63(33.69%)d4.18(53.51%)	0.000000791	-	1.414186383 Hartree
207	RY(18)C9 s(2.62%)p18.06(47.31%)d19.11(50.07%)	0.000000007	-	5.739682191 Hartree
208	RY(19)C9 s(19.70%)p2.34(46.12%)d1.74(34.19%)	0.000000330	-	2.221014761 Hartree
209	RY(20)C9 s(3.53%)p6.85(24.20%)d20.47(72.27%)	0.000000063	-	6.425640181 Hartree
210	RY(21)C9 s(6.76%)p6.78(45.81%)d7.02(47.43%)	0.000000000	-	3.443013271 Hartree
211	RY(22)C9 s(14.02%)p1.19(16.61%)d4.95(69.37%)	0.000000082	-	3.756355597 Hartree
212	RY(1)H10 s(93.32%)p0.07(6.68%)	0.000000001	-	4.831322529 Hartree
213	RY(2)H10 s(34.35%)p1.91(65.65%)	0.000445972	-	0.587483342 Hartree
214	RY(3)H10 s(1.38%)p71.41(98.62%)	0.000098309	-	2.099237911 Hartree
215	RY(4)H10 s(7.01%)p13.26(92.99%)	0.000041705	-	1.908275731 Hartree
216	RY(5)H10 s(63.99%)p0.56(36.01%)	0.000012571	-	2.437547262 Hartree
217	RY(1)H11 s(97.74%)p0.02(2.26%)	0.000010126	-	2.187163181 Hartree
218	RY(2)H11 s(35.10%)p1.85(64.90%)	0.000686332	-	0.571702120 Hartree
219	RY(3)H11 s(0.04%)p99.99(99.96%)	0.000085835	-	2.094072141 Hartree
220	RY(4)H11 s(29.16%)p2.43(70.84%)	0.000037455	-	1.891951402 Hartree
221	RY(5)H11 s(38.02%)p1.63(61.98%)	0.000036413	-	2.514319327 Hartree
222	RY(1)H12 s(96.62%)p0.03(3.38%)	0.000010462	-	2.119539785 Hartree
223	RY(2)H12 s(33.30%)p2.00(66.70%)	0.000564035	-	0.581836684 Hartree
224	RY(3)H12 s(29.27%)p2.42(70.73%)	0.000089487	-	2.089108777 Hartree
225	RY(4)H12 s(17.33%)p4.77(82.67%)	0.000052661	-	2.303416696 Hartree
226	RY(5)H12 s(23.53%)p3.25(76.47%)	0.000027528	-	2.068257620 Hartree
227	RY(1)H13 s(97.66%)p0.02(2.34%)	0.000011668	-	2.179825081 Hartree
228	RY(2)H13 s(45.94%)p1.18(54.06%)	0.001302613	-	0.583768208 Hartree
229	RY(3)H13 s(0.10%)p99.99(99.90%)	0.000134712	-	2.647491906 Hartree
230	RY(4)H13 s(0.32%)p99.99(99.68%)	0.000092221	-	2.233291665 Hartree
231	RY(5)H13 s(56.06%)p0.78(43.94%)	0.000074792	-	1.964315071 Hartree
232	RY(1)H14 s(99.73%)p0.00(0.27%)	0.000020353	-	2.083116982 Hartree
233	RY(2)H14 s(48.48%)p1.06(51.52%)	0.000563009	-	0.865236594 Hartree
234	RY(3)H14 s(1.56%)p63.29(98.44%)	0.000234378	-	2.462167764 Hartree
235	RY(4)H14 s(39.32%)p1.54(60.68%)	0.000082014	-	2.039910511 Hartree
236	RY(5)H14 s(11.04%)p8.06(88.96%)	0.000034875	-	1.830883155 Hartree
237	RY(1)H15 s(96.27%)p0.04(3.73%)	0.000019026	-	2.015296601 Hartree
238	RY(2)H15 s(6.15%)p15.25(93.85%)	0.000917837	-	0.544453347 Hartree
239	RY(3)H15 s(31.47%)p2.18(68.53%)	0.000093251	-	2.075071723 Hartree
240	RY(4)H15 s(58.73%)p0.70(41.27%)	0.000083213	-	2.286052233 Hartree
241	RY(5)H15 s(7.44%)p12.45(92.56%)	0.000016280	-	2.129483013 Hartree
242	RY(1)H16 s(98.29%)p0.02(1.71%)	0.000012026	-	2.353995993 Hartree
243	RY(2)H16 s(40.51%)p1.47(59.49%)	0.001168174	-	0.632059573 Hartree
244	RY(3)H16 s(1.28%)p77.00(98.72%)	0.000099984	-	2.498533332 Hartree
245	RY(4)H16 s(18.37%)p4.44(81.63%)	0.000089330	-	1.982964211 Hartree
246	RY(5)H16 s(41.61%)p1.40(58.39%)	0.000032637	-	2.238568622 Hartree
247	RY(1)H17 s(96.65%)p0.03(3.35%)	0.000010666	-	2.059151244 Hartree
248	RY(2)H17 s(11.90%)p7.40(88.10%)	0.000687674	-	0.497159565 Hartree
249	RY(3)H17 s(37.15%)p1.69(62.85%)	0.000106832	-	2.059955267 Hartree
250	RY(4)H17 s(11.70%)p7.54(88.30%)	0.000075907	-	2.322786777 Hartree
251	RY(5)H17 s(42.67%)p1.34(57.33%)	0.000016851	-	2.256274357 Hartree
252	RY(1)H18 s(99.02%)p0.01(0.98%)	0.000009304	-	2.208118511 Hartree
253	RY(2)H18 s(4.86%)p19.59(95.14%)	0.001018456	-	0.583454518 Hartree
254	RY(3)H18 s(44.06%)p1.27(55.94%)	0.000077260	-	2.007155242 Hartree
255	RY(4)H18 s(26.21%)p2.82(73.79%)	0.000073313	-	2.362229783 Hartree
256	RY(5)H18 s(25.93%)p2.86(74.07%)	0.000030018	-	2.259439533 Hartree
257	RY(1)H19 s(97.13%)p0.03(2.87%)	0.000017731	-	2.160510828 Hartree
258	RY(2)H19 s(7.07%)p13.15(92.93%)	0.000897286	-	0.543471507 Hartree
259	RY(3)H19 s(43.64%)p1.29(56.36%)	0.000119238	-	2.048494369 Hartree
260	RY(4)H19 s(2.80%)p34.67(97.20%)	0.000092297	-	2.313057734 Hartree
261	RY(5)H19 s(49.43%)p1.02(50.57%)	0.000024251	-	2.382411584 Hartree
262	RY(1)H20 s(98.53%)p0.01(1.47%)	0.000011400	-	2.130023397 Hartree
263	RY(2)H20 s(3.53%)p27.30(96.47%)	0.001176845	-	0.618650574 Hartree
264	RY(3)H20 s(44.25%)p1.26(55.75%)	0.000084612	-	2.045848729 Hartree
265	RY(4)H20 s(14.16%)p6.06(85.84%)	0.000079645	-	2.393871188 Hartree
266	RY(5)H20 s(39.59%)p1.53(60.41%)	0.000046720	-	2.292677135 Hartree
267		0.000016815	-	2.107074606 Hartree

Natural Bond Orbitals


Orbital	Description	NHOs	Occupancy	Spin	Energy	Actions
1	CR(1)C1	1065	1.999985687	-	-10.197839670 Hartree
2	CR(1)C2	1066	1.999985819	-	-10.212862317 Hartree
3	CR(1)C3	1067	1.999985080	-	-10.217146106 Hartree
4	CR(1)C4	1068	1.999985840	-	-10.295487369 Hartree
5	CR(1)C5	1069	1.999985339	-	-10.240735190 Hartree
6	CR(1)C6	1070	1.999985344	-	-10.236718171 Hartree
7	CR(1)C9	1071	1.999985694	-	-10.187531488 Hartree
8	BD(1)C1-C2	1072, 1073	1.981609816	-	-0.557218745 Hartree
9	BD(1)C1-C6	1074, 1075	1.986335887	-	-0.575747214 Hartree
10	BD(1)C1-H19	1076, 1077	1.952374155	-	-0.481204795 Hartree
11	BD(1)C1-H20	1078, 1079	1.978502652	-	-0.483649159 Hartree
12	BD(1)C2-C3	1080, 1081	1.891763081	-	-0.526477542 Hartree
13	BD(1)C2-H17	1082, 1083	1.973213026	-	-0.491411651 Hartree
14	BD(1)C2-H18	1084, 1085	1.982878443	-	-0.493317965 Hartree
15	BD(1)C3-C4	1086, 1087	1.984400030	-	-0.636538545 Hartree
16	BD(1)C3-H15	1088, 1089	1.965226887	-	-0.502270311 Hartree
17	BD(1)C3-H16	1090, 1091	1.967572276	-	-0.502860482 Hartree
18	BD(1)C4-C5	1092, 1093	1.982443745	-	-0.654623328 Hartree
19	BD(1)C4-H14	1094, 1095	1.979119979	-	-0.554833955 Hartree
20	BD(1)C5-C6	1096, 1097	1.743732685	-	-0.485379459 Hartree
21	BD(1)C5-C9	1098, 1099	1.976556044	-	-0.573992667 Hartree
22	BD(1)C5-H13	1100, 1101	1.960630643	-	-0.510891138 Hartree
23	BD(1)C6-H7	1102, 1103	1.983437425	-	-0.515766936 Hartree
24	BD(1)C6-H8	1104, 1105	1.940428952	-	-0.501927471 Hartree
25	BD(1)C9-H10	1106, 1107	1.978850112	-	-0.484414115 Hartree
26	BD(1)C9-H11	1108, 1109	1.987923660	-	-0.488415773 Hartree
27	BD(1)C9-H12	1110, 1111	1.986676065	-	-0.485834275 Hartree
28	LV(1)C4	1110, 1111	0.471676582	-	-0.161543157 Hartree
29	BD*(1)C1-C2		0.011112132	-	0.364819990 Hartree
30	BD*(1)C1-C6		0.010319513	-	0.368131338 Hartree
31	BD*(1)C1-H19		0.010909738	-	0.381814301 Hartree
32	BD*(1)C1-H20		0.015125099	-	0.384852711 Hartree
33	BD*(1)C2-C3		0.015976112	-	0.285586538 Hartree
34	BD*(1)C2-H17		0.010236818	-	0.396604925 Hartree
35	BD*(1)C2-H18		0.013675377	-	0.387648125 Hartree
36	BD*(1)C3-C4		0.011508190	-	0.409952899 Hartree
37	BD*(1)C3-H15		0.009506676	-	0.378044751 Hartree
38	BD*(1)C3-H16		0.014977262	-	0.372218135 Hartree
39	BD*(1)C4-C5		0.020127249	-	0.447115358 Hartree
40	BD*(1)C4-H14		0.017746819	-	0.385974187 Hartree
41	BD*(1)C5-C6		0.034434577	-	0.186207149 Hartree
42	BD*(1)C5-C9		0.011077273	-	0.359138598 Hartree
43	BD*(1)C5-H13		0.024516753	-	0.380554069 Hartree
44	BD*(1)C6-H7		0.014674858	-	0.380539847 Hartree
45	BD*(1)C6-H8		0.012682497	-	0.386119736 Hartree
46	BD*(1)C9-H10		0.004642971	-	0.387828931 Hartree
47	BD*(1)C9-H11		0.005448084	-	0.385064024 Hartree
48	BD*(1)C9-H12		0.004418364	-	0.388147469 Hartree
49	RY(1)C1	1112	0.003915689	-	0.858175257 Hartree
50	RY(2)C1	1113	0.001415230	-	1.157554969 Hartree
51	RY(3)C1	1114	0.000779866	-	1.276362933 Hartree
52	RY(4)C1	1115	0.000319367	-	1.771086192 Hartree
53	RY(5)C1	1116	0.000251264	-	3.638040964 Hartree
54	RY(6)C1	1117	0.000236198	-	2.564773299 Hartree
55	RY(7)C1	1118	0.000125715	-	1.333203878 Hartree
56	RY(8)C1	1119	0.000069900	-	1.539581242 Hartree
57	RY(9)C1	1120	0.000042411	-	2.185923166 Hartree
58	RY(10)C1	1121	0.000020271	-	2.467116600 Hartree
59	RY(11)C1	1122	0.000016084	-	2.536970052 Hartree
60	RY(12)C1	1123	0.000011599	-	1.796725666 Hartree
61	RY(13)C1	1124	0.000006405	-	3.255322171 Hartree
62	RY(14)C1	1125	0.000003915	-	2.501418927 Hartree
63	RY(15)C1	1126	0.000002657	-	1.889284864 Hartree
64	RY(16)C1	1127	0.000001147	-	2.070724929 Hartree
65	RY(17)C1	1128	0.000000010	-	3.994302549 Hartree
66	RY(18)C1	1129	0.000000854	-	2.677257811 Hartree
67	RY(19)C1	1130	0.000000023	-	13.664329721 Hartree
68	RY(20)C1	1131	0.000000000	-	3.852212806 Hartree
69	RY(21)C1	1132	0.000000307	-	4.202878154 Hartree
70	RY(22)C1	1133	0.000000056	-	3.470544462 Hartree
71	RY(1)C2	1134	0.003964173	-	0.835824193 Hartree
72	RY(2)C2	1135	0.001091991	-	1.363367032 Hartree
73	RY(3)C2	1136	0.000452428	-	1.117297243 Hartree
74	RY(4)C2	1137	0.000330573	-	1.443950928 Hartree
75	RY(5)C2	1138	0.000270228	-	2.444060921 Hartree
76	RY(6)C2	1139	0.000168864	-	3.006459222 Hartree
77	RY(7)C2	1140	0.000130447	-	0.831142126 Hartree
78	RY(8)C2	1141	0.000052510	-	2.522209953 Hartree
79	RY(9)C2	1142	0.000026923	-	1.987327700 Hartree
80	RY(10)C2	1143	0.000012759	-	2.075571459 Hartree
81	RY(11)C2	1144	0.000004926	-	1.802565348 Hartree
82	RY(12)C2	1145	0.000005827	-	2.586030218 Hartree
83	RY(13)C2	1146	0.000004068	-	1.707981862 Hartree
84	RY(14)C2	1147	0.000002381	-	2.142826216 Hartree
85	RY(15)C2	1148	0.000000000	-	2.230261034 Hartree
86	RY(16)C2	1149	0.000000248	-	5.320451659 Hartree
87	RY(17)C2	1150	0.000000528	-	1.895684591 Hartree
88	RY(18)C2	1151	0.000001174	-	1.658617821 Hartree
89	RY(19)C2	1152	0.000001722	-	2.535058335 Hartree
90	RY(20)C2	1153	0.000000001	-	7.500957135 Hartree
91	RY(21)C2	1154	0.000000027	-	13.466437232 Hartree
92	RY(22)C2	1155	0.000000016	-	3.264842974 Hartree
93	RY(1)C3	1156	0.006773357	-	0.879268877 Hartree
94	RY(2)C3	1157	0.000805805	-	1.480528248 Hartree
95	RY(3)C3	1158	0.000677866	-	1.354953944 Hartree
96	RY(4)C3	1159	0.000407238	-	1.901111194 Hartree
97	RY(5)C3	1160	0.000298234	-	5.005471678 Hartree
98	RY(6)C3	1161	0.000228632	-	1.390823185 Hartree
99	RY(7)C3	1162	0.000121564	-	1.513748038 Hartree
100	RY(8)C3	1163	0.000101897	-	1.550117599 Hartree
101	RY(9)C3	1164	0.000035152	-	2.480225425 Hartree
102	RY(10)C3	1165	0.000026532	-	1.892807331 Hartree
103	RY(11)C3	1166	0.000017727	-	3.919998187 Hartree
104	RY(12)C3	1167	0.000010093	-	2.028102426 Hartree
105	RY(13)C3	1168	0.000003722	-	2.661237431 Hartree
106	RY(14)C3	1169	0.000001514	-	2.543021038 Hartree
107	RY(15)C3	1170	0.000002301	-	3.212030039 Hartree
108	RY(16)C3	1171	0.000000125	-	3.279198931 Hartree
109	RY(17)C3	1172	0.000000290	-	8.661906428 Hartree
110	RY(18)C3	1173	0.000000013	-	4.491670712 Hartree
111	RY(19)C3	1174	0.000000030	-	4.386042253 Hartree
112	RY(20)C3	1175	0.000000001	-	3.273885411 Hartree
113	RY(21)C3	1176	0.000000475	-	2.268071031 Hartree
114	RY(22)C3	1177	0.000000714	-	1.761917415 Hartree
115	RY(1)C4	1178	0.004431385	-	1.012395182 Hartree
116	RY(2)C4	1179	0.001309745	-	0.971716005 Hartree
117	RY(3)C4	1180	0.001024768	-	1.338671260 Hartree
118	RY(4)C4	1181	0.000766505	-	1.120584993 Hartree
119	RY(5)C4	1182	0.000553906	-	1.460965657 Hartree
120	RY(6)C4	1183	0.000246622	-	2.022416199 Hartree
121	RY(7)C4	1184	0.000177902	-	2.704160512 Hartree
122	RY(8)C4	1185	0.000138016	-	2.368709430 Hartree
123	RY(9)C4	1186	0.000093056	-	2.180492751 Hartree
124	RY(10)C4	1187	0.000078521	-	1.769044294 Hartree
125	RY(11)C4	1188	0.000032933	-	1.985800421 Hartree
126	RY(12)C4	1189	0.000019065	-	2.676622089 Hartree
127	RY(13)C4	1190	0.000008943	-	2.373168656 Hartree
128	RY(14)C4	1191	0.000007064	-	2.851811928 Hartree
129	RY(15)C4	1192	0.000004934	-	5.679804312 Hartree
130	RY(16)C4	1193	0.000001668	-	2.353592393 Hartree
131	RY(17)C4	1194	0.000000010	-	5.341376493 Hartree
132	RY(18)C4	1195	0.000000643	-	2.126481591 Hartree
133	RY(19)C4	1196	0.000000962	-	3.165483802 Hartree
134	RY(20)C4	1197	0.000000003	-	13.829483152 Hartree
135	RY(21)C4	1198	0.000000113	-	2.324375806 Hartree
136	RY(22)C4	1199	0.000000162	-	2.600310059 Hartree
137	RY(1)C5	1200	0.007378059	-	1.032668947 Hartree
138	RY(2)C5	1201	0.001264148	-	1.015231181 Hartree
139	RY(3)C5	1202	0.000915386	-	2.207700334 Hartree
140	RY(4)C5	1203	0.000809978	-	1.466592993 Hartree
141	RY(5)C5	1204	0.000552516	-	3.587577239 Hartree
142	RY(6)C5	1205	0.000397499	-	1.337507798 Hartree
143	RY(7)C5	1206	0.000318265	-	4.686558658 Hartree
144	RY(8)C5	1207	0.000216335	-	2.638081580 Hartree
145	RY(9)C5	1208	0.000112428	-	1.700729122 Hartree
146	RY(10)C5	1209	0.000087948	-	2.063671008 Hartree
147	RY(11)C5	1210	0.000037757	-	1.789528994 Hartree
148	RY(12)C5	1211	0.000029723	-	2.574633622 Hartree
149	RY(13)C5	1212	0.000013425	-	2.675100044 Hartree
150	RY(14)C5	1213	0.000004778	-	1.611093843 Hartree
151	RY(15)C5	1214	0.000002489	-	2.902536448 Hartree
152	RY(16)C5	1215	0.000000032	-	7.051881964 Hartree
153	RY(17)C5	1216	0.000000616	-	2.323718245 Hartree
154	RY(18)C5	1217	0.000001225	-	5.874828512 Hartree
155	RY(19)C5	1218	0.000001809	-	2.503449352 Hartree
156	RY(20)C5	1219	0.000000001	-	4.103103172 Hartree
157	RY(21)C5	1220	0.000000152	-	1.649902460 Hartree
158	RY(22)C5	1221	0.000000013	-	4.864112121 Hartree
159	RY(1)C6	1222	0.003569045	-	1.076917067 Hartree
160	RY(2)C6	1223	0.002002960	-	0.864513114 Hartree
161	RY(3)C6	1224	0.000746634	-	1.615402940 Hartree
162	RY(4)C6	1225	0.000413451	-	2.126587691 Hartree
163	RY(5)C6	1226	0.000347147	-	1.532700393 Hartree
164	RY(6)C6	1227	0.000208352	-	2.835078542 Hartree
165	RY(7)C6	1228	0.000169749	-	2.079869766 Hartree
166	RY(8)C6	1229	0.000081202	-	1.714490270 Hartree
167	RY(9)C6	1230	0.000046856	-	2.364313396 Hartree
168	RY(10)C6	1231	0.000035634	-	5.086161232 Hartree
169	RY(11)C6	1232	0.000026754	-	2.642857740 Hartree
170	RY(12)C6	1233	0.000010669	-	2.792517662 Hartree
171	RY(13)C6	1234	0.000009244	-	2.630135831 Hartree
172	RY(14)C6	1235	0.000006284	-	5.890107107 Hartree
173	RY(15)C6	1236	0.000005110	-	2.459709938 Hartree
174	RY(16)C6	1237	0.000002000	-	2.328310101 Hartree
175	RY(17)C6	1238	0.000000918	-	2.739566999 Hartree
176	RY(18)C6	1239	0.000000100	-	1.530548361 Hartree
177	RY(19)C6	1240	0.000000053	-	3.652020880 Hartree
178	RY(20)C6	1241	0.000000012	-	5.569012443 Hartree
179	RY(21)C6	1242	0.000000199	-	3.448730875 Hartree
180	RY(22)C6	1243	0.000000025	-	4.225318380 Hartree
181	RY(1)H7	1244	0.000881941	-	0.712795690 Hartree
182	RY(2)H7	1245	0.000081826	-	2.334126547 Hartree
183	RY(3)H7	1246	0.000048892	-	2.003728654 Hartree
184	RY(4)H7	1247	0.000034667	-	2.227817448 Hartree
185	RY(5)H7	1248	0.000018637	-	2.077828119 Hartree
186	RY(1)H8	1249	0.000607229	-	0.612340940 Hartree
187	RY(2)H8	1250	0.000155499	-	2.077165131 Hartree
188	RY(3)H8	1251	0.000108780	-	2.392208676 Hartree
189	RY(4)H8	1252	0.000019701	-	2.064962717 Hartree
190	RY(5)H8	1253	0.000016791	-	2.161941435 Hartree
191	RY(1)C9	1254	0.002749390	-	0.727311148 Hartree
192	RY(2)C9	1255	0.002396239	-	0.731592157 Hartree
193	RY(3)C9	1256	0.000283045	-	1.960792281 Hartree
194	RY(4)C9	1257	0.000121693	-	2.173221723 Hartree
195	RY(5)C9	1258	0.000077836	-	1.001795856 Hartree
196	RY(6)C9	1259	0.000045114	-	2.135123757 Hartree
197	RY(7)C9	1260	0.000025508	-	1.615887830 Hartree
198	RY(8)C9	1261	0.000009854	-	1.186544641 Hartree
199	RY(9)C9	1262	0.000006753	-	2.030235387 Hartree
200	RY(10)C9	1263	0.000004652	-	3.598127014 Hartree
201	RY(11)C9	1264	0.000001318	-	3.274840111 Hartree
202	RY(12)C9	1265	0.000001382	-	1.898262673 Hartree
203	RY(13)C9	1266	0.000001898	-	1.323808935 Hartree
204	RY(14)C9	1267	0.000000013	-	2.754334320 Hartree
205	RY(15)C9	1268	0.000000381	-	7.359462298 Hartree
206	RY(16)C9	1269	0.000000791	-	1.414186383 Hartree
207	RY(17)C9	1270	0.000000007	-	5.739682191 Hartree
208	RY(18)C9	1271	0.000000330	-	2.221014761 Hartree
209	RY(19)C9	1272	0.000000063	-	6.425640181 Hartree
210	RY(20)C9	1273	0.000000000	-	3.443013271 Hartree
211	RY(21)C9	1274	0.000000082	-	3.756355597 Hartree
212	RY(22)C9	1275	0.000000001	-	4.831322529 Hartree
213	RY(1)H10	1276	0.000445972	-	0.587483342 Hartree
214	RY(2)H10	1277	0.000098309	-	2.099237911 Hartree
215	RY(3)H10	1278	0.000041705	-	1.908275731 Hartree
216	RY(4)H10	1279	0.000012571	-	2.437547262 Hartree
217	RY(5)H10	1280	0.000010126	-	2.187163181 Hartree
218	RY(1)H11	1281	0.000686332	-	0.571702120 Hartree
219	RY(2)H11	1282	0.000085835	-	2.094072141 Hartree
220	RY(3)H11	1283	0.000037455	-	1.891951402 Hartree
221	RY(4)H11	1284	0.000036413	-	2.514319327 Hartree
222	RY(5)H11	1285	0.000010462	-	2.119539785 Hartree
223	RY(1)H12	1286	0.000564035	-	0.581836684 Hartree
224	RY(2)H12	1287	0.000089487	-	2.089108777 Hartree
225	RY(3)H12	1288	0.000052661	-	2.303416696 Hartree
226	RY(4)H12	1289	0.000027528	-	2.068257620 Hartree
227	RY(5)H12	1290	0.000011668	-	2.179825081 Hartree
228	RY(1)H13	1291	0.001302613	-	0.583768208 Hartree
229	RY(2)H13	1292	0.000134712	-	2.647491906 Hartree
230	RY(3)H13	1293	0.000092221	-	2.233291665 Hartree
231	RY(4)H13	1294	0.000074792	-	1.964315071 Hartree
232	RY(5)H13	1295	0.000020353	-	2.083116982 Hartree
233	RY(1)H14	1296	0.000563009	-	0.865236594 Hartree
234	RY(2)H14	1297	0.000234378	-	2.462167764 Hartree
235	RY(3)H14	1298	0.000082014	-	2.039910511 Hartree
236	RY(4)H14	1299	0.000034875	-	1.830883155 Hartree
237	RY(5)H14	1300	0.000019026	-	2.015296601 Hartree
238	RY(1)H15	1301	0.000917837	-	0.544453347 Hartree
239	RY(2)H15	1302	0.000093251	-	2.075071723 Hartree
240	RY(3)H15	1303	0.000083213	-	2.286052233 Hartree
241	RY(4)H15	1304	0.000016280	-	2.129483013 Hartree
242	RY(5)H15	1305	0.000012026	-	2.353995993 Hartree
243	RY(1)H16	1306	0.001168174	-	0.632059573 Hartree
244	RY(2)H16	1307	0.000099984	-	2.498533332 Hartree
245	RY(3)H16	1308	0.000089330	-	1.982964211 Hartree
246	RY(4)H16	1309	0.000032637	-	2.238568622 Hartree
247	RY(5)H16	1310	0.000010666	-	2.059151244 Hartree
248	RY(1)H17	1311	0.000687674	-	0.497159565 Hartree
249	RY(2)H17	1312	0.000106832	-	2.059955267 Hartree
250	RY(3)H17	1313	0.000075907	-	2.322786777 Hartree
251	RY(4)H17	1314	0.000016851	-	2.256274357 Hartree
252	RY(5)H17	1315	0.000009304	-	2.208118511 Hartree
253	RY(1)H18	1316	0.001018456	-	0.583454518 Hartree
254	RY(2)H18	1317	0.000077260	-	2.007155242 Hartree
255	RY(3)H18	1318	0.000073313	-	2.362229783 Hartree
256	RY(4)H18	1319	0.000030018	-	2.259439533 Hartree
257	RY(5)H18	1320	0.000017731	-	2.160510828 Hartree
258	RY(1)H19	1321	0.000897286	-	0.543471507 Hartree
259	RY(2)H19	1322	0.000119238	-	2.048494369 Hartree
260	RY(3)H19	1323	0.000092297	-	2.313057734 Hartree
261	RY(4)H19	1324	0.000024251	-	2.382411584 Hartree
262	RY(5)H19	1325	0.000011400	-	2.130023397 Hartree
263	RY(1)H20	1326	0.001176845	-	0.618650574 Hartree
264	RY(2)H20	1327	0.000084612	-	2.045848729 Hartree
265	RY(3)H20	1328	0.000079645	-	2.393871188 Hartree
266	RY(4)H20	1329	0.000046720	-	2.292677135 Hartree
267	RY(5)H20	1330	0.000016815	-	2.107074606 Hartree

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FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW.

WebMO Job Summary

557336: C7H13(+1) R 2-methylcyclohexylium, 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

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