WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₁₃H₂₀Si
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-796.941886693 Hartree
Dipole Moment	0.2799 Debye
Server	batch (156189)
CPU time	681.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.8698324	0.02901448575
b	0.3894929	0.01299208468
c	0.3487400	0.01163271426

Partial Charges

Atom	Symbol	Charge
1	C	-0.310236
2	C	-0.460121
3	H	0.145654
4	H	0.143123
5	H	0.154313
6	Si	0.693475
7	C	-0.667073
8	H	0.163604
9	H	0.157664
10	H	0.169216
11	C	-0.672639
12	H	0.165869
13	H	0.161248
14	H	0.161076
15	C	-0.040870
16	C	-0.181225
17	C	-0.120631
18	C	-0.133766
19	C	-0.123126
20	C	-0.178754
21	H	0.130922
22	H	0.127434
23	H	0.128983
24	H	0.127000
25	H	0.124572
26	C	-0.107244
27	C	-0.110562
28	C	-0.486010
29	H	0.152352
30	H	0.153779
31	H	0.150264
32	H	0.117482
33	H	0.125890
34	H	0.138337

Molecular Orbitals

Display Range		- / 254
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-66.11604 Hartree
2	-	2	-10.18777 Hartree
3	-	2	-10.18667 Hartree
4	-	2	-10.18612 Hartree
5	-	2	-10.18551 Hartree
6	-	2	-10.18539 Hartree
7	-	2	-10.17628 Hartree
8	-	2	-10.17591 Hartree
9	-	2	-10.17479 Hartree
10	-	2	-10.17270 Hartree
11	-	2	-10.17235 Hartree
12	-	2	-10.17195 Hartree
13	-	2	-10.16059 Hartree
14	-	2	-10.15703 Hartree
15	-	2	-5.26044 Hartree
16	-	2	-3.61934 Hartree
17	-	2	-3.61918 Hartree
18	-	2	-3.61896 Hartree
19	-	2	-0.84297 Hartree
20	-	2	-0.79376 Hartree
21	-	2	-0.74426 Hartree
22	-	2	-0.73771 Hartree
23	-	2	-0.73427 Hartree
24	-	2	-0.69450 Hartree
25	-	2	-0.67662 Hartree
26	-	2	-0.67150 Hartree
27	-	2	-0.60688 Hartree
28	-	2	-0.59487 Hartree
29	-	2	-0.59056 Hartree
30	-	2	-0.52076 Hartree
31	-	2	-0.51580 Hartree
32	-	2	-0.47470 Hartree
33	-	2	-0.45595 Hartree
34	-	2	-0.43979 Hartree
35	-	2	-0.43853 Hartree
36	-	2	-0.42490 Hartree
37	-	2	-0.41464 Hartree
38	-	2	-0.41408 Hartree
39	-	2	-0.40622 Hartree
40	-	2	-0.40350 Hartree
41	-	2	-0.39280 Hartree
42	-	2	-0.38495 Hartree
43	-	2	-0.38214 Hartree
44	-	2	-0.37695 Hartree
45	-	2	-0.36900 Hartree
46	-	2	-0.36156 Hartree
47	-	2	-0.35786 Hartree
48	-	2	-0.35067 Hartree
49	-	2	-0.33611 Hartree
50	-	2	-0.32111 Hartree
51	-	2	-0.29507 Hartree
52	-	2	-0.29414 Hartree
53	-	2	-0.28720 Hartree
54	-	2	-0.24576 Hartree
55	-	2	-0.24400 Hartree
56	-	2	-0.22023 Hartree
57	-	0	-0.00764 Hartree
58	-	0	0.00286 Hartree
59	-	0	0.03116 Hartree
60	-	0	0.07349 Hartree
61	-	0	0.09173 Hartree
62	-	0	0.10001 Hartree
63	-	0	0.10538 Hartree
64	-	0	0.11336 Hartree
65	-	0	0.12538 Hartree
66	-	0	0.13000 Hartree
67	-	0	0.13451 Hartree
68	-	0	0.13714 Hartree
69	-	0	0.14691 Hartree
70	-	0	0.15331 Hartree
71	-	0	0.15916 Hartree
72	-	0	0.16891 Hartree
73	-	0	0.17016 Hartree
74	-	0	0.17195 Hartree
75	-	0	0.17953 Hartree
76	-	0	0.18118 Hartree
77	-	0	0.18745 Hartree
78	-	0	0.18824 Hartree
79	-	0	0.20188 Hartree
80	-	0	0.20975 Hartree
81	-	0	0.21340 Hartree
82	-	0	0.22949 Hartree
83	-	0	0.23731 Hartree
84	-	0	0.24177 Hartree
85	-	0	0.24666 Hartree
86	-	0	0.25644 Hartree
87	-	0	0.30793 Hartree
88	-	0	0.31184 Hartree
89	-	0	0.31866 Hartree
90	-	0	0.32525 Hartree
91	-	0	0.34110 Hartree
92	-	0	0.36552 Hartree
93	-	0	0.39621 Hartree
94	-	0	0.40892 Hartree
95	-	0	0.42476 Hartree
96	-	0	0.44864 Hartree
97	-	0	0.46201 Hartree
98	-	0	0.47778 Hartree
99	-	0	0.52113 Hartree
100	-	0	0.53292 Hartree
101	-	0	0.54321 Hartree
102	-	0	0.54927 Hartree
103	-	0	0.55724 Hartree
104	-	0	0.56214 Hartree
105	-	0	0.56446 Hartree
106	-	0	0.57440 Hartree
107	-	0	0.58302 Hartree
108	-	0	0.59685 Hartree
109	-	0	0.60243 Hartree
110	-	0	0.61225 Hartree
111	-	0	0.61296 Hartree
112	-	0	0.62134 Hartree
113	-	0	0.62496 Hartree
114	-	0	0.62951 Hartree
115	-	0	0.65223 Hartree
116	-	0	0.65569 Hartree
117	-	0	0.66674 Hartree
118	-	0	0.68601 Hartree
119	-	0	0.70853 Hartree
120	-	0	0.72170 Hartree
121	-	0	0.72236 Hartree
122	-	0	0.73902 Hartree
123	-	0	0.76664 Hartree
124	-	0	0.77355 Hartree
125	-	0	0.78640 Hartree
126	-	0	0.79217 Hartree
127	-	0	0.80911 Hartree
128	-	0	0.81691 Hartree
129	-	0	0.82332 Hartree
130	-	0	0.83529 Hartree
131	-	0	0.84412 Hartree
132	-	0	0.84826 Hartree
133	-	0	0.85167 Hartree
134	-	0	0.86306 Hartree
135	-	0	0.87204 Hartree
136	-	0	0.87612 Hartree
137	-	0	0.87877 Hartree
138	-	0	0.88999 Hartree
139	-	0	0.89844 Hartree
140	-	0	0.90536 Hartree
141	-	0	0.91082 Hartree
142	-	0	0.91810 Hartree
143	-	0	0.92009 Hartree
144	-	0	0.92514 Hartree
145	-	0	0.93663 Hartree
146	-	0	0.94286 Hartree
147	-	0	0.95079 Hartree
148	-	0	0.95356 Hartree
149	-	0	0.96000 Hartree
150	-	0	0.96684 Hartree
151	-	0	0.97325 Hartree
152	-	0	0.99375 Hartree
153	-	0	1.00016 Hartree
154	-	0	1.02125 Hartree
155	-	0	1.02521 Hartree
156	-	0	1.03938 Hartree
157	-	0	1.04314 Hartree
158	-	0	1.07314 Hartree
159	-	0	1.09876 Hartree
160	-	0	1.11380 Hartree
161	-	0	1.13607 Hartree
162	-	0	1.13846 Hartree
163	-	0	1.17492 Hartree
164	-	0	1.18877 Hartree
165	-	0	1.23508 Hartree
166	-	0	1.25108 Hartree
167	-	0	1.26632 Hartree
168	-	0	1.27291 Hartree
169	-	0	1.29421 Hartree
170	-	0	1.37363 Hartree
171	-	0	1.40832 Hartree
172	-	0	1.43114 Hartree
173	-	0	1.45743 Hartree
174	-	0	1.45979 Hartree
175	-	0	1.46578 Hartree
176	-	0	1.49228 Hartree
177	-	0	1.49638 Hartree
178	-	0	1.51969 Hartree
179	-	0	1.52726 Hartree
180	-	0	1.56315 Hartree
181	-	0	1.57074 Hartree
182	-	0	1.60124 Hartree
183	-	0	1.66313 Hartree
184	-	0	1.69251 Hartree
185	-	0	1.72927 Hartree
186	-	0	1.76219 Hartree
187	-	0	1.76323 Hartree
188	-	0	1.77834 Hartree
189	-	0	1.81283 Hartree
190	-	0	1.82964 Hartree
191	-	0	1.83165 Hartree
192	-	0	1.84130 Hartree
193	-	0	1.86651 Hartree
194	-	0	1.87362 Hartree
195	-	0	1.90627 Hartree
196	-	0	1.95197 Hartree
197	-	0	1.96658 Hartree
198	-	0	1.98925 Hartree
199	-	0	1.99439 Hartree
200	-	0	2.00492 Hartree
201	-	0	2.05152 Hartree
202	-	0	2.06871 Hartree
203	-	0	2.07865 Hartree
204	-	0	2.11608 Hartree
205	-	0	2.13734 Hartree
206	-	0	2.14497 Hartree
207	-	0	2.15059 Hartree
208	-	0	2.16157 Hartree
209	-	0	2.16953 Hartree
210	-	0	2.17110 Hartree
211	-	0	2.17930 Hartree
212	-	0	2.24805 Hartree
213	-	0	2.26595 Hartree
214	-	0	2.28754 Hartree
215	-	0	2.29111 Hartree
216	-	0	2.29322 Hartree
217	-	0	2.29505 Hartree
218	-	0	2.30140 Hartree
219	-	0	2.31315 Hartree
220	-	0	2.31446 Hartree
221	-	0	2.33157 Hartree
222	-	0	2.33734 Hartree
223	-	0	2.34486 Hartree
224	-	0	2.42856 Hartree
225	-	0	2.51287 Hartree
226	-	0	2.54257 Hartree
227	-	0	2.55486 Hartree
228	-	0	2.58051 Hartree
229	-	0	2.58480 Hartree
230	-	0	2.65017 Hartree
231	-	0	2.65290 Hartree
232	-	0	2.67759 Hartree
233	-	0	2.69947 Hartree
234	-	0	2.75802 Hartree
235	-	0	2.77080 Hartree
236	-	0	2.78353 Hartree
237	-	0	2.84101 Hartree
238	-	0	3.03237 Hartree
239	-	0	3.04194 Hartree
240	-	0	3.12606 Hartree
241	-	0	3.39703 Hartree
242	-	0	4.09753 Hartree
243	-	0	4.12278 Hartree
244	-	0	4.14204 Hartree
245	-	0	4.16730 Hartree
246	-	0	4.19670 Hartree
247	-	0	4.24146 Hartree
248	-	0	4.26356 Hartree
249	-	0	4.32680 Hartree
250	-	0	4.35607 Hartree
251	-	0	4.40038 Hartree
252	-	0	4.42698 Hartree
253	-	0	4.56776 Hartree
254	-	0	4.68094 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.74191
2	C	-0.67311
3	H	0.23559
4	H	0.22951
5	H	0.23123
6	Si	1.85451
7	C	-1.20777
8	H	0.25518
9	H	0.25142
10	H	0.25653
11	C	-1.20903
12	H	0.25678
13	H	0.25035
14	H	0.25374
15	C	-0.52713
16	C	-0.21634
17	C	-0.23668
18	C	-0.22868
19	C	-0.23645
20	C	-0.21565
21	H	0.23490
22	H	0.23658
23	H	0.23646
24	H	0.23636
25	H	0.23173
26	C	-0.23338
27	C	-0.22978
28	C	-0.70637
29	H	0.23918
30	H	0.23974
31	H	0.22935
32	H	0.22299
33	H	0.23026
34	H	0.24989

Natural Atomic Orbitals

Display Range		- / 254
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999993904	-10.172334387 Hartree
2	C1 Val(2s)	1.081653493	-0.190499620 Hartree
3	C1 Ryd(3s)	0.003263424	1.478657318 Hartree
4	C1 Ryd(4s)	0.000034263	4.299720071 Hartree
5	C1 Val(2p)	1.318170908	-0.103079355 Hartree
6	C1 Ryd(3p)	0.005093932	0.935757261 Hartree
7	C1 Val(2p)	1.117861594	-0.057628483 Hartree
8	C1 Ryd(3p)	0.002234816	0.790752250 Hartree
9	C1 Val(2p)	1.206931901	-0.094217865 Hartree
10	C1 Ryd(3p)	0.002672210	0.819271026 Hartree
11	C1 Ryd(3d)	0.000770133	2.064763497 Hartree
12	C1 Ryd(3d)	0.001013523	2.047821975 Hartree
13	C1 Ryd(3d)	0.000594795	2.012142326 Hartree
14	C1 Ryd(3d)	0.000834939	2.230708671 Hartree
15	C1 Ryd(3d)	0.000787429	2.203138859 Hartree
16	C2 Cor(1s)	1.999994425	-10.172631595 Hartree
17	C2 Val(2s)	1.100848975	-0.174310817 Hartree
18	C2 Ryd(3s)	0.000413099	1.317277013 Hartree
19	C2 Ryd(4s)	0.000026387	4.227810724 Hartree
20	C2 Val(2p)	1.235205570	-0.073103193 Hartree
21	C2 Ryd(3p)	0.002333883	0.696921709 Hartree
22	C2 Val(2p)	1.223474950	-0.070612425 Hartree
23	C2 Ryd(3p)	0.002173405	0.719417766 Hartree
24	C2 Val(2p)	1.103090155	-0.053063469 Hartree
25	C2 Ryd(3p)	0.001346363	0.636761028 Hartree
26	C2 Ryd(3d)	0.000600425	1.956471639 Hartree
27	C2 Ryd(3d)	0.001115044	2.128477293 Hartree
28	C2 Ryd(3d)	0.000341022	1.943368557 Hartree
29	C2 Ryd(3d)	0.001273614	2.128139350 Hartree
30	C2 Ryd(3d)	0.000870101	2.117932194 Hartree
31	H3 Val(1s)	0.763026771	0.113754877 Hartree
32	H3 Ryd(2s)	0.001382306	0.661070832 Hartree
33	H4 Val(1s)	0.769500495	0.108103107 Hartree
34	H4 Ryd(2s)	0.000993849	0.715171845 Hartree
35	H5 Val(1s)	0.767415731	0.109714293 Hartree
36	H5 Ryd(2s)	0.001358295	0.726479690 Hartree
37	Si6 Cor(1s)	1.999999838	-63.097484914 Hartree
38	Si6 Cor(2s)	1.999978986	-8.278527148 Hartree
39	Si6 Val(3s)	0.780433112	-0.062026721 Hartree
40	Si6 Ryd(4s)	0.002546847	0.670087560 Hartree
41	Si6 Ryd(5s)	0.000002472	3.071656832 Hartree
42	Si6 Cor(2p)	1.999966474	-3.619110487 Hartree
43	Si6 Val(3p)	0.433175393	0.109870240 Hartree
44	Si6 Ryd(4p)	0.000941785	0.467957514 Hartree
45	Si6 Cor(2p)	1.999967902	-3.619178677 Hartree
46	Si6 Val(3p)	0.446275270	0.115432180 Hartree
47	Si6 Ryd(4p)	0.001744406	0.579634084 Hartree
48	Si6 Cor(2p)	1.999971034	-3.618870031 Hartree
49	Si6 Val(3p)	0.452435242	0.105335435 Hartree
50	Si6 Ryd(4p)	0.001895440	0.533313067 Hartree
51	Si6 Ryd(3d)	0.004796324	1.057090781 Hartree
52	Si6 Ryd(3d)	0.006223695	1.054113115 Hartree
53	Si6 Ryd(3d)	0.003345990	0.916119770 Hartree
54	Si6 Ryd(3d)	0.005820937	1.122413491 Hartree
55	Si6 Ryd(3d)	0.005966066	1.101744759 Hartree
56	C7 Cor(1s)	1.999994457	-10.156983299 Hartree
57	C7 Val(2s)	1.226989316	-0.253095058 Hartree
58	C7 Ryd(3s)	0.001450073	1.280690319 Hartree
59	C7 Ryd(4s)	0.000007345	4.144639781 Hartree
60	C7 Val(2p)	1.289008031	-0.096182167 Hartree
61	C7 Ryd(3p)	0.001047501	0.725576290 Hartree
62	C7 Val(2p)	1.282087508	-0.093150167 Hartree
63	C7 Ryd(3p)	0.000883432	0.728331667 Hartree
64	C7 Val(2p)	1.399191202	-0.124959027 Hartree
65	C7 Ryd(3p)	0.002991988	0.717162083 Hartree
66	C7 Ryd(3d)	0.000842482	1.981888674 Hartree
67	C7 Ryd(3d)	0.001040719	2.058733286 Hartree
68	C7 Ryd(3d)	0.000254374	1.806940700 Hartree
69	C7 Ryd(3d)	0.001023460	2.052637425 Hartree
70	C7 Ryd(3d)	0.000962617	2.023524422 Hartree
71	H8 Val(1s)	0.744095087	0.111008488 Hartree
72	H8 Ryd(2s)	0.000729573	0.724360862 Hartree
73	H9 Val(1s)	0.747858891	0.106341056 Hartree
74	H9 Ryd(2s)	0.000719914	0.734751542 Hartree
75	H10 Val(1s)	0.742598551	0.114757376 Hartree
76	H10 Ryd(2s)	0.000868991	0.762796576 Hartree
77	C11 Cor(1s)	1.999994547	-10.160542503 Hartree
78	C11 Val(2s)	1.227016666	-0.255912865 Hartree
79	C11 Ryd(3s)	0.001434697	1.256323710 Hartree
80	C11 Ryd(4s)	0.000006419	4.140555405 Hartree
81	C11 Val(2p)	1.270906569	-0.095204317 Hartree
82	C11 Ryd(3p)	0.000560086	0.740489678 Hartree
83	C11 Val(2p)	1.433887312	-0.136628143 Hartree
84	C11 Ryd(3p)	0.003411908	0.699576118 Hartree
85	C11 Val(2p)	1.267077544	-0.093439210 Hartree
86	C11 Ryd(3p)	0.000644504	0.728408570 Hartree
87	C11 Ryd(3d)	0.000654842	1.945328008 Hartree
88	C11 Ryd(3d)	0.001118890	2.073499529 Hartree
89	C11 Ryd(3d)	0.000360100	1.848604094 Hartree
90	C11 Ryd(3d)	0.000919922	1.993778126 Hartree
91	C11 Ryd(3d)	0.001039565	2.038535228 Hartree
92	H12 Val(1s)	0.742465953	0.108483791 Hartree
93	H12 Ryd(2s)	0.000754778	0.723070697 Hartree
94	H13 Val(1s)	0.749083771	0.105755280 Hartree
95	H13 Ryd(2s)	0.000564177	0.755182035 Hartree
96	H14 Val(1s)	0.745526403	0.105123225 Hartree
97	H14 Ryd(2s)	0.000730673	0.729446848 Hartree
98	C15 Cor(1s)	1.999994594	-10.171920727 Hartree
99	C15 Val(2s)	1.031086777	-0.125216197 Hartree
100	C15 Ryd(3s)	0.003159115	1.223374991 Hartree
101	C15 Ryd(4s)	0.000047369	4.386935141 Hartree
102	C15 Val(2p)	1.295411733	-0.091712756 Hartree
103	C15 Ryd(3p)	0.009582125	1.067524164 Hartree
104	C15 Val(2p)	1.137230115	-0.036112012 Hartree
105	C15 Ryd(3p)	0.005645104	0.960018752 Hartree
106	C15 Val(2p)	1.039590749	-0.081256952 Hartree
107	C15 Ryd(3p)	0.002198354	0.813515222 Hartree
108	C15 Ryd(3d)	0.000800970	2.247658695 Hartree
109	C15 Ryd(3d)	0.000491598	2.095250581 Hartree
110	C15 Ryd(3d)	0.000507207	2.112013687 Hartree
111	C15 Ryd(3d)	0.000761385	2.299349889 Hartree
112	C15 Ryd(3d)	0.000622149	2.085707955 Hartree
113	C16 Cor(1s)	1.999996050	-10.186567790 Hartree
114	C16 Val(2s)	0.955092336	-0.078396672 Hartree
115	C16 Ryd(3s)	0.000652064	1.256991293 Hartree
116	C16 Ryd(4s)	0.000052925	4.080721175 Hartree
117	C16 Val(2p)	1.056635331	-0.002349753 Hartree
118	C16 Ryd(3p)	0.003092439	0.764780453 Hartree
119	C16 Val(2p)	1.176885839	-0.042352350 Hartree
120	C16 Ryd(3p)	0.005703996	1.083122681 Hartree
121	C16 Val(2p)	1.013228082	-0.078488486 Hartree
122	C16 Ryd(3p)	0.001554254	0.698239636 Hartree
123	C16 Ryd(3d)	0.000709190	2.309657118 Hartree
124	C16 Ryd(3d)	0.000583509	2.138163660 Hartree
125	C16 Ryd(3d)	0.000566465	1.991389888 Hartree
126	C16 Ryd(3d)	0.001026154	2.263607394 Hartree
127	C16 Ryd(3d)	0.000564522	2.070887251 Hartree
128	C17 Cor(1s)	1.999996374	-10.185573842 Hartree
129	C17 Val(2s)	0.967091565	-0.085780286 Hartree
130	C17 Ryd(3s)	0.000552626	1.256049917 Hartree
131	C17 Ryd(4s)	0.000054080	4.027611061 Hartree
132	C17 Val(2p)	1.129626988	-0.026214666 Hartree
133	C17 Ryd(3p)	0.004439282	0.928450125 Hartree
134	C17 Val(2p)	1.086690347	-0.010225816 Hartree
135	C17 Ryd(3p)	0.003968830	0.798220178 Hartree
136	C17 Val(2p)	1.039226672	-0.083102920 Hartree
137	C17 Ryd(3p)	0.001582719	0.730254859 Hartree
138	C17 Ryd(3d)	0.000849156	2.303331354 Hartree
139	C17 Ryd(3d)	0.000686557	2.029013476 Hartree
140	C17 Ryd(3d)	0.000644162	2.073419186 Hartree
141	C17 Ryd(3d)	0.000768936	2.295455613 Hartree
142	C17 Ryd(3d)	0.000497107	2.060420240 Hartree
143	C18 Cor(1s)	1.999996402	-10.187671845 Hartree
144	C18 Val(2s)	0.969433805	-0.088528946 Hartree
145	C18 Ryd(3s)	0.000472643	1.247374169 Hartree
146	C18 Ryd(4s)	0.000055773	4.024923987 Hartree
147	C18 Val(2p)	1.154616823	-0.036468352 Hartree
148	C18 Ryd(3p)	0.004476420	1.014356745 Hartree
149	C18 Val(2p)	1.082911767	-0.010140547 Hartree
150	C18 Ryd(3p)	0.003880243	0.784409659 Hartree
151	C18 Val(2p)	1.007951639	-0.075595787 Hartree
152	C18 Ryd(3p)	0.001400625	0.652990024 Hartree
153	C18 Ryd(3d)	0.000937625	2.266973064 Hartree
154	C18 Ryd(3d)	0.000528317	2.033746672 Hartree
155	C18 Ryd(3d)	0.000562376	2.103750918 Hartree
156	C18 Ryd(3d)	0.000783247	2.261569580 Hartree
157	C18 Ryd(3d)	0.000668978	2.072779433 Hartree
158	C19 Cor(1s)	1.999996372	-10.185520342 Hartree
159	C19 Val(2s)	0.967285758	-0.085700146 Hartree
160	C19 Ryd(3s)	0.000550290	1.260704525 Hartree
161	C19 Ryd(4s)	0.000053330	4.023240813 Hartree
162	C19 Val(2p)	1.056388748	-0.000751670 Hartree
163	C19 Ryd(3p)	0.003655987	0.697329526 Hartree
164	C19 Val(2p)	1.175912169	-0.041283371 Hartree
165	C19 Ryd(3p)	0.004862111	1.078532601 Hartree
166	C19 Val(2p)	1.022845120	-0.077137674 Hartree
167	C19 Ryd(3p)	0.001449762	0.681381004 Hartree
168	C19 Ryd(3d)	0.000745115	2.298421811 Hartree
169	C19 Ryd(3d)	0.000587423	2.144009982 Hartree
170	C19 Ryd(3d)	0.000582276	1.991405269 Hartree
171	C19 Ryd(3d)	0.000934222	2.256558092 Hartree
172	C19 Ryd(3d)	0.000601549	2.073429358 Hartree
173	C20 Cor(1s)	1.999996045	-10.185962091 Hartree
174	C20 Val(2s)	0.955614751	-0.078247198 Hartree
175	C20 Ryd(3s)	0.000658435	1.253893506 Hartree
176	C20 Ryd(4s)	0.000053132	4.088671109 Hartree
177	C20 Val(2p)	1.125911063	-0.026682445 Hartree
178	C20 Ryd(3p)	0.004642723	0.965191710 Hartree
179	C20 Val(2p)	1.090647105	-0.012137647 Hartree
180	C20 Ryd(3p)	0.003878599	0.845090676 Hartree
181	C20 Val(2p)	1.028947482	-0.083119785 Hartree
182	C20 Ryd(3p)	0.001841805	0.747524651 Hartree
183	C20 Ryd(3d)	0.000924025	2.321014474 Hartree
184	C20 Ryd(3d)	0.000703780	2.023132600 Hartree
185	C20 Ryd(3d)	0.000635870	2.075726119 Hartree
186	C20 Ryd(3d)	0.000729386	2.299496242 Hartree
187	C20 Ryd(3d)	0.000465872	2.058818172 Hartree
188	H21 Val(1s)	0.763807786	0.117649801 Hartree
189	H21 Ryd(2s)	0.001290741	0.665796455 Hartree
190	H22 Val(1s)	0.762521738	0.111106004 Hartree
191	H22 Ryd(2s)	0.000897461	0.580727243 Hartree
192	H23 Val(1s)	0.762700841	0.110387952 Hartree
193	H23 Ryd(2s)	0.000835463	0.578919756 Hartree
194	H24 Val(1s)	0.762747476	0.110699180 Hartree
195	H24 Ryd(2s)	0.000897102	0.580308255 Hartree
196	H25 Val(1s)	0.767054285	0.114696478 Hartree
197	H25 Ryd(2s)	0.001216572	0.661656025 Hartree
198	C26 Cor(1s)	1.999995134	-10.174916523 Hartree
199	C26 Val(2s)	0.959855833	-0.081004141 Hartree
200	C26 Ryd(3s)	0.001817308	1.112609080 Hartree
201	C26 Ryd(4s)	0.000063507	4.360373126 Hartree
202	C26 Val(2p)	1.140265727	-0.025275228 Hartree
203	C26 Ryd(3p)	0.004429961	0.879301699 Hartree
204	C26 Val(2p)	1.069695440	0.004692472 Hartree
205	C26 Ryd(3p)	0.003897551	0.899784235 Hartree
206	C26 Val(2p)	1.045695834	-0.072314070 Hartree
207	C26 Ryd(3p)	0.004000312	0.769324357 Hartree
208	C26 Ryd(3d)	0.001029938	2.320722807 Hartree
209	C26 Ryd(3d)	0.000769323	2.096430240 Hartree
210	C26 Ryd(3d)	0.000541210	2.024892319 Hartree
211	C26 Ryd(3d)	0.000733439	2.253788834 Hartree
212	C26 Ryd(3d)	0.000592708	2.055895784 Hartree
213	C27 Cor(1s)	1.999996266	-10.175752730 Hartree
214	C27 Val(2s)	0.969026067	-0.087805067 Hartree
215	C27 Ryd(3s)	0.000958832	1.116459767 Hartree
216	C27 Ryd(4s)	0.000050865	4.154709191 Hartree
217	C27 Val(2p)	1.040318456	0.004124435 Hartree
218	C27 Ryd(3p)	0.003126247	0.712836951 Hartree
219	C27 Val(2p)	1.178328516	-0.022364154 Hartree
220	C27 Ryd(3p)	0.004067420	0.975528777 Hartree
221	C27 Val(2p)	1.027964864	-0.065280267 Hartree
222	C27 Ryd(3p)	0.002355214	0.664938267 Hartree
223	C27 Ryd(3d)	0.000650229	2.237573231 Hartree
224	C27 Ryd(3d)	0.000686030	2.190264515 Hartree
225	C27 Ryd(3d)	0.000327431	1.912871622 Hartree
226	C27 Ryd(3d)	0.001188395	2.271658685 Hartree
227	C27 Ryd(3d)	0.000732961	2.069148236 Hartree
228	C28 Cor(1s)	1.999994487	-10.176201330 Hartree
229	C28 Val(2s)	1.108125024	-0.176909995 Hartree
230	C28 Ryd(3s)	0.000257192	1.338566525 Hartree
231	C28 Ryd(4s)	0.000013549	4.182744236 Hartree
232	C28 Val(2p)	1.145938627	-0.057267528 Hartree
233	C28 Ryd(3p)	0.000825811	0.580938163 Hartree
234	C28 Val(2p)	1.229155603	-0.072105246 Hartree
235	C28 Ryd(3p)	0.002069535	0.664891426 Hartree
236	C28 Val(2p)	1.215489141	-0.073198539 Hartree
237	C28 Ryd(3p)	0.000313939	0.625062480 Hartree
238	C28 Ryd(3d)	0.000459950	1.980422034 Hartree
239	C28 Ryd(3d)	0.000825915	2.083317252 Hartree
240	C28 Ryd(3d)	0.000486876	1.912181934 Hartree
241	C28 Ryd(3d)	0.001226004	2.197193792 Hartree
242	C28 Ryd(3d)	0.001183363	2.102455855 Hartree
243	H29 Val(1s)	0.759811475	0.101043407 Hartree
244	H29 Ryd(2s)	0.001008937	0.664156583 Hartree
245	H30 Val(1s)	0.759276214	0.099766624 Hartree
246	H30 Ryd(2s)	0.000981233	0.669387738 Hartree
247	H31 Val(1s)	0.769800202	0.106756681 Hartree
248	H31 Ryd(2s)	0.000851824	0.726263090 Hartree
249	H32 Val(1s)	0.775770642	0.113079197 Hartree
250	H32 Ryd(2s)	0.001242317	0.623897661 Hartree
251	H33 Val(1s)	0.768255924	0.117955701 Hartree
252	H33 Ryd(2s)	0.001483910	0.683970629 Hartree
253	H34 Val(1s)	0.748331353	0.111310337 Hartree
254	H34 Ryd(2s)	0.001777406	0.805042626 Hartree

Natural Hybrid Orbitals

Display Range		- / 254
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999993904	-10.172334387 Hartree
2	CR(1)C2 s(100.00%)	1.999994425	-10.172631595 Hartree
3	CR(1)Si6 s(100.00%)	1.999999838	-63.097484914 Hartree
4	CR(2)Si6 s(100.00%)	1.999978986	-8.278527148 Hartree
5	CR(3)Si6 s(0.00%)p1.00(100.00%)	1.999966474	-3.619110487 Hartree
6	CR(4)Si6 s(0.00%)p1.00(100.00%)	1.999967902	-3.619178677 Hartree
7	CR(5)Si6 s(0.00%)p1.00(100.00%)	1.999971034	-3.618870031 Hartree
8	CR(1)C7 s(100.00%)	1.999994457	-10.156983299 Hartree
9	CR(1)C11 s(100.00%)	1.999994547	-10.160542503 Hartree
10	CR(1)C15 s(100.00%)	1.999994594	-10.171920727 Hartree
11	CR(1)C16 s(100.00%)	1.999996050	-10.186567790 Hartree
12	CR(1)C17 s(100.00%)	1.999996374	-10.185573842 Hartree
13	CR(1)C18 s(100.00%)	1.999996402	-10.187671845 Hartree
14	CR(1)C19 s(100.00%)	1.999996372	-10.185520342 Hartree
15	CR(1)C20 s(100.00%)	1.999996045	-10.185962091 Hartree
16	CR(1)C26 s(100.00%)	1.999995134	-10.174916523 Hartree
17	CR(1)C27 s(100.00%)	1.999996266	-10.175752730 Hartree
18	CR(1)C28 s(100.00%)	1.999994487	-10.176201330 Hartree
19	BD(1)C1(C2) 1s(26.69%)p2.74(73.26%)d0.00(0.04%)	1.020702727	-0.065518019 Hartree
20	BD(1)C2(C1) 2s(28.31%)p2.53(71.64%)d0.00(0.05%)	0.970874484	-0.051098063 Hartree
21	BD(1)C1(Si6) 1s(24.32%)p3.11(75.64%)d0.00(0.05%)	1.453305574	-0.213608643 Hartree
22	BD(1)Si6(C1) 6s(24.98%)p2.96(73.91%)d0.04(1.11%)	0.528357625	0.078965766 Hartree
23	BD(1)C1(C26) 1s(27.29%)p2.66(72.66%)d0.00(0.06%)	1.022366718	-0.045732726 Hartree
24	BD(1)C26(C1) 26s(33.47%)p1.99(66.48%)d0.00(0.06%)	0.978317545	-0.027073851 Hartree
25	BD(1)C1(H34) 1s(21.72%)p3.60(78.19%)d0.00(0.09%)	1.238038076	-0.106449733 Hartree
26	BD(1)H34(C1) 34s(100.00%)	0.748325625	0.112957405 Hartree
27	BD(1)C2(H3) 2s(24.23%)p3.12(75.68%)d0.00(0.08%)	1.237976584	-0.102430106 Hartree
28	BD(1)H3(C2) 3s(100.00%)	0.763023024	0.115040067 Hartree
29	BD(1)C2(H4) 2s(23.81%)p3.20(76.10%)d0.00(0.09%)	1.226481705	-0.099526862 Hartree
30	BD(1)H4(C2) 4s(100.00%)	0.769500027	0.108560359 Hartree
31	BD(1)C2(H5) 2s(23.61%)p3.23(76.30%)d0.00(0.09%)	1.232251980	-0.101765624 Hartree
32	BD(1)H5(C2) 5s(100.00%)	0.767412581	0.110907480 Hartree
33	BD(1)Si6(C7) 6s(25.58%)p2.87(73.40%)d0.04(1.02%)	0.542286872	0.085760708 Hartree
34	BD(1)C7(Si6) 7s(30.48%)p2.28(69.47%)d0.00(0.05%)	1.463615185	-0.226231016 Hartree
35	BD(1)Si6(C11) 6s(25.13%)p2.94(73.85%)d0.04(1.02%)	0.538502886	0.086142622 Hartree
36	BD(1)C11(Si6) 11s(30.59%)p2.27(69.36%)d0.00(0.05%)	1.467684532	-0.229442521 Hartree
37	BD(1)Si6(C15) 6s(24.36%)p3.05(74.37%)d0.05(1.27%)	0.516679462	0.100915576 Hartree
38	BD(1)C15(Si6) 15s(31.54%)p2.17(68.41%)d0.00(0.04%)	1.482346653	-0.223695992 Hartree
39	BD(1)C7(H8) 7s(23.16%)p3.31(76.76%)d0.00(0.08%)	1.248027802	-0.111242768 Hartree
40	BD(1)H8(C7) 8s(100.00%)	0.744094992	0.110796579 Hartree
41	BD(1)C7(H9) 7s(22.88%)p3.37(77.04%)d0.00(0.08%)	1.243836531	-0.111262848 Hartree
42	BD(1)H9(C7) 9s(100.00%)	0.747858796	0.106129031 Hartree
43	BD(1)C7(H10) 7s(23.34%)p3.28(76.58%)d0.00(0.08%)	1.250432142	-0.110100721 Hartree
44	BD(1)H10(C7) 10s(100.00%)	0.742598513	0.114893756 Hartree
45	BD(1)C11(H12) 11s(23.12%)p3.32(76.80%)d0.00(0.08%)	1.249526896	-0.114926709 Hartree
46	BD(1)H12(C11) 12s(100.00%)	0.742465929	0.108377051 Hartree
47	BD(1)C11(H13) 11s(23.27%)p3.29(76.65%)d0.00(0.08%)	1.244165389	-0.113600006 Hartree
48	BD(1)H13(C11) 13s(100.00%)	0.749083758	0.105675606 Hartree
49	BD(1)C11(H14) 11s(22.88%)p3.37(77.04%)d0.00(0.08%)	1.246188800	-0.114601240 Hartree
50	BD(1)H14(C11) 14s(100.00%)	0.745526300	0.104902252 Hartree
51	BD(1)C15(C16) 15s(34.19%)p1.92(65.74%)d0.00(0.06%)	1.007557272	0.002259914 Hartree
52	BD(1)C16(C15) 16s(35.78%)p1.79(64.16%)d0.00(0.06%)	0.988587329	0.009251359 Hartree
53	BD(2)C15(C16) 15s(0.01%)p99.99(99.96%)d2.65(0.03%)	1.019716421	-0.095706374 Hartree
54	BD(2)C16(C15) 16s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.986199797	-0.096565243 Hartree
55	BD(1)C15(C20) 15s(34.06%)p1.93(65.87%)d0.00(0.06%)	1.007896893	0.001457574 Hartree
56	BD(1)C20(C15) 20s(35.70%)p1.80(64.24%)d0.00(0.06%)	0.988088334	0.009097280 Hartree
57	BD(1)C16(C17) 16s(35.54%)p1.81(64.40%)d0.00(0.06%)	1.001269433	0.007165640 Hartree
58	BD(1)C17(C16) 17s(35.56%)p1.81(64.38%)d0.00(0.06%)	0.997193370	0.010209323 Hartree
59	BD(1)C16(H25) 16s(28.63%)p2.49(71.29%)d0.00(0.08%)	1.230417572	-0.103785823 Hartree
60	BD(1)H25(C16) 25s(100.00%)	0.767050681	0.115889726 Hartree
61	BD(1)C17(C18) 17s(35.33%)p1.83(64.60%)d0.00(0.06%)	0.997924992	0.006973967 Hartree
62	BD(1)C18(C17) 18s(35.43%)p1.82(64.50%)d0.00(0.06%)	0.998356913	0.007035344 Hartree
63	BD(2)C17(C18) 17s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.999642284	-0.096551578 Hartree
64	BD(2)C18(C17) 18s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.990074218	-0.097422010 Hartree
65	BD(1)C17(H24) 17s(29.05%)p2.44(70.88%)d0.00(0.08%)	1.233283454	-0.107970390 Hartree
66	BD(1)H24(C17) 24s(100.00%)	0.762745607	0.111544319 Hartree
67	BD(1)C18(C19) 18s(35.40%)p1.82(64.54%)d0.00(0.06%)	0.998474044	0.006546550 Hartree
68	BD(1)C19(C18) 19s(35.29%)p1.83(64.65%)d0.00(0.06%)	0.997839441	0.006581434 Hartree
69	BD(1)C18(H23) 18s(29.10%)p2.43(70.82%)d0.00(0.08%)	1.233445456	-0.109041197 Hartree
70	BD(1)H23(C18) 23s(100.00%)	0.762699100	0.111204886 Hartree
71	BD(1)C19(C20) 19s(35.61%)p1.81(64.33%)d0.00(0.06%)	0.997532807	0.010722866 Hartree
72	BD(1)C20(C19) 20s(35.58%)p1.81(64.36%)d0.00(0.06%)	1.001042009	0.007994031 Hartree
73	BD(2)C19(C20) 19s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.998968144	-0.096428039 Hartree
74	BD(2)C20(C19) 20s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.983625806	-0.095980453 Hartree
75	BD(1)C19(H22) 19s(29.04%)p2.44(70.88%)d0.00(0.08%)	1.233499069	-0.107818893 Hartree
76	BD(1)H22(C19) 22s(100.00%)	0.762519868	0.111951741 Hartree
77	BD(1)C20(H21) 20s(28.67%)p2.49(71.25%)d0.00(0.08%)	1.233030433	-0.103802798 Hartree
78	BD(1)H21(C20) 21s(100.00%)	0.763802985	0.119031494 Hartree
79	BD(1)C26(C27) 26s(39.47%)p1.53(60.46%)d0.00(0.06%)	1.005949201	0.047450112 Hartree
80	BD(1)C27(C26) 27s(39.71%)p1.52(60.23%)d0.00(0.07%)	0.993306446	0.054303434 Hartree
81	BD(2)C26(C27) 26s(0.03%)p99.99(99.90%)d2.06(0.07%)	1.013154414	-0.087964110 Hartree
82	BD(2)C27(C26) 27s(0.02%)p99.99(99.92%)d4.13(0.07%)	1.022910507	-0.087205842 Hartree
83	BD(1)C26(H33) 26s(26.98%)p2.70(72.93%)d0.00(0.09%)	1.223658028	-0.090278428 Hartree
84	BD(1)H33(C26) 33s(100.00%)	0.768250492	0.119456263 Hartree
85	BD(1)C27(C28) 27s(32.75%)p2.05(67.19%)d0.00(0.05%)	0.988530503	-0.033228238 Hartree
86	BD(1)C28(C27) 28s(29.01%)p2.45(70.93%)d0.00(0.06%)	1.013018621	-0.045093432 Hartree
87	BD(1)C27(H32) 27s(27.50%)p2.63(72.41%)d0.00(0.09%)	1.216212436	-0.087468957 Hartree
88	BD(1)H32(C27) 32s(100.00%)	0.775767291	0.114242806 Hartree
89	BD(1)C28(H29) 28s(23.39%)p3.27(76.53%)d0.00(0.08%)	1.231445077	-0.106203639 Hartree
90	BD(1)H29(C28) 29s(100.00%)	0.759809967	0.101865778 Hartree
91	BD(1)C28(H30) 28s(23.34%)p3.28(76.57%)d0.00(0.08%)	1.230505238	-0.106695568 Hartree
92	BD(1)H30(C28) 30s(100.00%)	0.759274761	0.100574397 Hartree
93	BD(1)C28(H31) 28s(24.27%)p3.12(75.65%)d0.00(0.08%)	1.228115757	-0.103679042 Hartree
94	BD(1)H31(C28) 31s(100.00%)	0.769799356	0.107363336 Hartree
95	RY(1)C1 s(0.19%)p99.99(93.87%)d32.04(5.94%)	0.003368795	1.071628152 Hartree
96	RY(2)C1 s(0.02%)p99.99(91.29%)d99.99(8.69%)	0.001535026	0.920824898 Hartree
97	RY(3)C1 s(17.19%)p3.76(64.65%)d1.06(18.16%)	0.001271235	1.203181604 Hartree
98	RY(4)C1 s(50.67%)p0.40(20.06%)d0.58(29.27%)	0.000561299	1.447398729 Hartree
99	RY(5)C1 s(20.85%)p0.11(2.35%)d3.68(76.80%)	0.000329367	2.066327367 Hartree
100	RY(6)C1 s(9.65%)p0.69(6.65%)d8.68(83.70%)	0.000189602	2.182440757 Hartree
101	RY(7)C1 s(4.62%)p2.96(13.68%)d17.67(81.69%)	0.000120861	1.806254244 Hartree
102	RY(8)C1 s(1.18%)p1.14(1.34%)d82.92(97.48%)	0.000084935	2.116690527 Hartree
103	RY(9)C1 s(4.32%)p1.28(5.54%)d20.87(90.14%)	0.000029294	2.086248988 Hartree
104	RY(10)C1 s(91.31%)p0.01(0.81%)d0.09(7.89%)	0.000013853	3.967621786 Hartree
105	RY(1)C2 s(0.75%)p99.99(90.45%)d11.67(8.80%)	0.002914823	0.948852725 Hartree
106	RY(2)C2 s(1.56%)p57.06(88.90%)d6.12(9.54%)	0.002094288	0.878735476 Hartree
107	RY(3)C2 s(73.50%)p0.27(20.02%)d0.09(6.48%)	0.000312501	1.314706738 Hartree
108	RY(4)C2 s(23.16%)p2.89(66.90%)d0.43(9.94%)	0.000134659	1.084303670 Hartree
109	RY(5)C2 s(0.39%)p25.37(9.99%)d99.99(89.62%)	0.000033643	1.975396624 Hartree
110	RY(6)C2 s(0.25%)p53.90(13.49%)d99.99(86.26%)	0.000017399	1.877701952 Hartree
111	RY(7)C2 s(1.96%)p0.75(1.47%)d49.30(96.57%)	0.000009410	1.949570961 Hartree
112	RY(8)C2 s(5.80%)p1.23(7.13%)d15.00(87.07%)	0.000005705	1.969806853 Hartree
113	RY(9)C2 s(26.56%)p0.04(1.09%)d2.72(72.35%)	0.000004571	2.444282720 Hartree
114	RY(10)C2 s(66.09%)p0.01(0.84%)d0.50(33.06%)	0.000001243	3.412950307 Hartree
115	RY(1)H3 s(100.00%)	0.001386053	0.659785643 Hartree
116	RY(1)H4 s(100.00%)	0.000994316	0.714714593 Hartree
117	RY(1)H5 s(100.00%)	0.001361444	0.725286503 Hartree
118	RY(1)Si6 s(8.07%)p1.11(8.98%)d10.28(82.95%)	0.004440730	0.959784727 Hartree
119	RY(2)Si6 s(10.39%)p1.06(11.04%)d7.56(78.56%)	0.003552810	0.989505976 Hartree
120	RY(3)Si6 s(8.25%)p4.21(34.70%)d6.91(57.05%)	0.002769832	0.941368032 Hartree
121	RY(4)Si6 s(9.98%)p2.08(20.76%)d6.94(69.26%)	0.002622226	0.886662096 Hartree
122	RY(5)Si6 s(18.53%)p1.19(21.99%)d3.21(59.48%)	0.002104242	0.827274385 Hartree
123	RY(6)Si6 s(29.86%)p0.57(16.89%)d1.78(53.25%)	0.001976788	0.860318157 Hartree
124	RY(7)Si6 s(1.14%)p27.84(31.69%)d59.00(67.17%)	0.001093948	0.888708593 Hartree
125	RY(8)Si6 s(0.62%)p99.99(73.98%)d41.05(25.40%)	0.000923465	0.574983641 Hartree
126	RY(9)Si6 s(13.12%)p6.44(84.43%)d0.19(2.45%)	0.000291127	0.491717875 Hartree
127	RY(10)Si6 s(99.99%)p0.00(0.01%)d0.00(0.01%)	0.000000968	3.070633951 Hartree
128	RY(1)C7 s(4.90%)p18.59(91.10%)d0.82(4.00%)	0.000793427	0.893636502 Hartree
129	RY(2)C7 s(5.52%)p16.59(91.61%)d0.52(2.87%)	0.000553187	0.839336858 Hartree
130	RY(3)C7 s(56.06%)p0.74(41.29%)d0.05(2.65%)	0.000349323	1.248503609 Hartree
131	RY(4)C7 s(6.32%)p2.98(18.83%)d11.85(74.85%)	0.000066366	1.694183946 Hartree
132	RY(5)C7 s(5.18%)p2.64(13.67%)d15.67(81.16%)	0.000052062	1.792788242 Hartree
133	RY(6)C7 s(3.21%)p5.77(18.53%)d24.39(78.26%)	0.000034827	1.713643958 Hartree
134	RY(7)C7 s(19.35%)p1.02(19.71%)d3.15(60.95%)	0.000009047	1.652920591 Hartree
135	RY(8)C7 s(3.83%)p0.78(2.98%)d24.30(93.18%)	0.000006121	1.849383708 Hartree
136	RY(9)C7 s(95.28%)p0.01(1.14%)d0.04(3.58%)	0.000001939	3.978347875 Hartree
137	RY(10)C7 s(0.50%)p2.61(1.30%)d99.99(98.20%)	0.000002088	1.848830294 Hartree
138	RY(1)H8 s(100.00%)	0.000729668	0.724572771 Hartree
139	RY(1)H9 s(100.00%)	0.000720009	0.734963567 Hartree
140	RY(1)H10 s(100.00%)	0.000869030	0.762660196 Hartree
141	RY(1)C11 s(5.33%)p16.39(87.43%)d1.36(7.24%)	0.000561283	0.923537308 Hartree
142	RY(2)C11 s(12.45%)p6.66(82.96%)d0.37(4.60%)	0.000467954	0.936479923 Hartree
143	RY(3)C11 s(49.23%)p1.00(49.19%)d0.03(1.58%)	0.000304991	1.165576367 Hartree
144	RY(4)C11 s(0.64%)p6.25(4.00%)d99.99(95.36%)	0.000050553	2.000197374 Hartree
145	RY(5)C11 s(1.82%)p6.00(10.95%)d47.84(87.23%)	0.000042421	1.868471760 Hartree
146	RY(6)C11 s(4.25%)p4.31(18.33%)d18.20(77.42%)	0.000028716	1.696292836 Hartree
147	RY(7)C11 s(0.65%)p0.29(0.19%)d99.99(99.16%)	0.000008710	1.837365937 Hartree
148	RY(8)C11 s(20.54%)p1.74(35.80%)d2.12(43.66%)	0.000005208	1.377084450 Hartree
149	RY(9)C11 s(42.27%)p0.18(7.63%)d1.19(50.10%)	0.000002302	2.725655151 Hartree
150	RY(10)C11 s(62.96%)p0.06(3.67%)d0.53(33.37%)	0.000001269	2.925823301 Hartree
151	RY(1)H12 s(100.00%)	0.000754802	0.723177437 Hartree
152	RY(1)H13 s(100.00%)	0.000564190	0.755261709 Hartree
153	RY(1)H14 s(100.00%)	0.000730776	0.729667821 Hartree
154	RY(1)C15 s(0.36%)p99.99(93.12%)d17.92(6.52%)	0.004507550	1.214917986 Hartree
155	RY(2)C15 s(0.15%)p99.99(99.04%)d5.49(0.81%)	0.002262841	0.952433139 Hartree
156	RY(3)C15 s(20.58%)p3.80(78.24%)d0.06(1.18%)	0.001091475	0.900981329 Hartree
157	RY(4)C15 s(76.01%)p0.29(21.73%)d0.03(2.26%)	0.000764528	1.125680745 Hartree
158	RY(5)C15 s(0.07%)p0.79(0.06%)d99.99(99.87%)	0.000595772	1.954269674 Hartree
159	RY(6)C15 s(0.05%)p16.99(0.83%)d99.99(99.12%)	0.000215782	2.459000026 Hartree
160	RY(7)C15 s(0.57%)p0.21(0.12%)d99.99(99.30%)	0.000105057	1.873229475 Hartree
161	RY(8)C15 s(97.95%)p0.00(0.29%)d0.02(1.75%)	0.000037352	4.261995082 Hartree
162	RY(9)C15 s(4.31%)p1.44(6.21%)d20.76(89.48%)	0.000031441	2.226432982 Hartree
163	RY(10)C15 s(0.13%)p2.82(0.37%)d99.99(99.50%)	0.000005713	2.303795598 Hartree
164	RY(1)C16 s(0.13%)p99.99(93.61%)d47.23(6.26%)	0.006104504	1.262847652 Hartree
165	RY(2)C16 s(0.07%)p99.99(98.03%)d27.35(1.90%)	0.002137791	0.819370519 Hartree
166	RY(3)C16 s(0.09%)p99.99(44.27%)d99.99(55.63%)	0.000726630	1.363704536 Hartree
167	RY(4)C16 s(0.61%)p80.62(49.51%)d81.21(49.87%)	0.000493574	1.278356878 Hartree
168	RY(5)C16 s(95.25%)p0.01(0.66%)d0.04(4.09%)	0.000216874	1.079142800 Hartree
169	RY(6)C16 s(2.81%)p0.71(1.98%)d33.92(95.21%)	0.000117319	2.302553500 Hartree
170	RY(7)C16 s(86.44%)p0.01(0.62%)d0.15(12.95%)	0.000051814	3.947204622 Hartree
171	RY(8)C16 s(0.03%)p99.99(5.80%)d99.99(94.17%)	0.000013497	1.771834156 Hartree
172	RY(9)C16 s(8.85%)p0.59(5.22%)d9.71(85.92%)	0.000006896	2.507058675 Hartree
173	RY(10)C16 s(5.77%)p0.08(0.48%)d16.26(93.75%)	0.000004074	2.307834018 Hartree
174	RY(1)C17 s(0.14%)p99.99(92.88%)d48.12(6.97%)	0.004925302	1.264218882 Hartree
175	RY(2)C17 s(0.40%)p99.99(98.54%)d2.60(1.05%)	0.002321441	0.719670171 Hartree
176	RY(3)C17 s(0.02%)p29.68(0.69%)d99.99(99.29%)	0.000619339	1.943574671 Hartree
177	RY(4)C17 s(0.01%)p99.99(89.32%)d99.99(10.66%)	0.000416828	0.724470103 Hartree
178	RY(5)C17 s(90.44%)p0.00(0.17%)d0.10(9.39%)	0.000180958	1.133891063 Hartree
179	RY(6)C17 s(7.72%)p0.18(1.42%)d11.77(90.86%)	0.000120620	2.245079484 Hartree
180	RY(7)C17 s(97.73%)p0.00(0.01%)d0.02(2.26%)	0.000044902	4.218994026 Hartree
181	RY(8)C17 s(0.49%)p14.41(7.12%)d99.99(92.38%)	0.000004174	2.174630111 Hartree
182	RY(9)C17 s(0.52%)p16.62(8.59%)d99.99(90.89%)	0.000000813	1.818623410 Hartree
183	RY(10)C17 s(2.57%)p0.56(1.44%)d37.30(95.99%)	0.000000551	2.241089080 Hartree
184	RY(1)C18 s(0.26%)p99.99(92.36%)d27.90(7.37%)	0.004695191	1.271025486 Hartree
185	RY(2)C18 s(0.00%)p1.00(98.84%)d0.01(1.16%)	0.002219605	0.718908897 Hartree
186	RY(3)C18 s(0.00%)p1.00(2.17%)d45.05(97.83%)	0.000641876	1.920163403 Hartree
187	RY(4)C18 s(0.00%)p1.00(89.15%)d0.12(10.85%)	0.000455452	0.729652644 Hartree
188	RY(5)C18 s(98.48%)p0.00(0.10%)d0.01(1.42%)	0.000157446	1.025290672 Hartree
189	RY(6)C18 s(0.02%)p57.97(1.22%)d99.99(98.76%)	0.000117490	2.356343231 Hartree
190	RY(7)C18 s(99.23%)p0.00(0.01%)d0.01(0.77%)	0.000039140	4.228200132 Hartree
191	RY(8)C18 s(0.58%)p13.17(7.58%)d99.99(91.84%)	0.000003034	2.167169245 Hartree
192	RY(9)C18 s(0.45%)p12.64(5.73%)d99.99(93.82%)	0.000000273	1.928944667 Hartree
193	RY(10)C18 s(1.04%)p2.89(3.01%)d92.15(95.95%)	0.000000140	2.099323557 Hartree
194	RY(1)C19 s(0.13%)p99.99(92.89%)d52.51(6.98%)	0.004916618	1.263912055 Hartree
195	RY(2)C19 s(0.42%)p99.99(98.51%)d2.53(1.07%)	0.002320184	0.719809684 Hartree
196	RY(3)C19 s(0.02%)p41.79(0.84%)d99.99(99.14%)	0.000621146	1.942580880 Hartree
197	RY(4)C19 s(0.02%)p99.99(89.14%)d99.99(10.84%)	0.000408320	0.727221726 Hartree
198	RY(5)C19 s(90.55%)p0.00(0.18%)d0.10(9.28%)	0.000176602	1.133440382 Hartree
199	RY(6)C19 s(7.51%)p0.19(1.44%)d12.13(91.05%)	0.000120839	2.248279986 Hartree
200	RY(7)C19 s(97.54%)p0.00(0.01%)d0.03(2.45%)	0.000044761	4.215202989 Hartree
201	RY(8)C19 s(0.54%)p13.22(7.09%)d99.99(92.37%)	0.000003993	2.166710833 Hartree
202	RY(9)C19 s(0.11%)p90.22(9.91%)d99.99(89.98%)	0.000001418	1.735228756 Hartree
203	RY(10)C19 s(3.23%)p0.05(0.17%)d29.91(96.60%)	0.000000518	2.334695461 Hartree
204	RY(1)C20 s(0.10%)p99.99(93.72%)d60.59(6.18%)	0.006142389	1.259481849 Hartree
205	RY(2)C20 s(0.05%)p99.99(98.12%)d40.49(1.84%)	0.002116289	0.822898428 Hartree
206	RY(3)C20 s(0.05%)p99.99(46.59%)d99.99(53.35%)	0.000684064	1.338796314 Hartree
207	RY(4)C20 s(0.03%)p99.99(48.31%)d99.99(51.66%)	0.000510750	1.302152971 Hartree
208	RY(5)C20 s(97.54%)p0.00(0.17%)d0.02(2.29%)	0.000205481	1.053750325 Hartree
209	RY(6)C20 s(1.18%)p1.65(1.94%)d82.32(96.88%)	0.000122154	2.336312900 Hartree
210	RY(7)C20 s(85.47%)p0.01(0.67%)d0.16(13.86%)	0.000051804	3.926586692 Hartree
211	RY(8)C20 s(0.13%)p36.99(4.87%)d99.99(95.00%)	0.000020092	1.790534723 Hartree
212	RY(9)C20 s(11.62%)p0.48(5.53%)d7.13(82.85%)	0.000009280	2.541820763 Hartree
213	RY(10)C20 s(3.88%)p0.07(0.28%)d24.72(95.85%)	0.000005144	2.288729158 Hartree
214	RY(1)H21 s(100.00%)	0.001295542	0.664414763 Hartree
215	RY(1)H22 s(100.00%)	0.000899330	0.579881506 Hartree
216	RY(1)H23 s(100.00%)	0.000837203	0.578102822 Hartree
217	RY(1)H24 s(100.00%)	0.000898970	0.579463116 Hartree
218	RY(1)H25 s(100.00%)	0.001220176	0.660462777 Hartree
219	RY(1)C26 s(3.03%)p29.78(90.18%)d2.24(6.79%)	0.005332882	1.160209779 Hartree
220	RY(2)C26 s(0.03%)p99.99(91.74%)d99.99(8.22%)	0.003677277	0.832678700 Hartree
221	RY(3)C26 s(0.24%)p99.99(95.88%)d16.06(3.88%)	0.002236960	0.874785576 Hartree
222	RY(4)C26 s(90.22%)p0.03(2.64%)d0.08(7.14%)	0.000819902	1.228069459 Hartree
223	RY(5)C26 s(17.31%)p0.12(2.04%)d4.66(80.64%)	0.000131111	2.474363137 Hartree
224	RY(6)C26 s(6.98%)p1.08(7.54%)d12.24(85.48%)	0.000058249	2.078187032 Hartree
225	RY(7)C26 s(30.39%)p0.18(5.57%)d2.11(64.04%)	0.000026562	2.701896907 Hartree
226	RY(8)C26 s(15.28%)p0.04(0.59%)d5.51(84.13%)	0.000012676	2.345431836 Hartree
227	RY(9)C26 s(4.78%)p0.44(2.12%)d19.46(93.10%)	0.000007561	2.057345005 Hartree
228	RY(10)C26 s(31.77%)p0.06(1.92%)d2.09(66.31%)	0.000005722	3.004120362 Hartree
229	RY(1)C27 s(1.61%)p56.51(91.07%)d4.54(7.32%)	0.004584213	1.166762944 Hartree
230	RY(2)C27 s(5.87%)p15.18(89.17%)d0.84(4.96%)	0.001961211	0.759893169 Hartree
231	RY(3)C27 s(2.27%)p38.66(87.96%)d4.29(9.77%)	0.001770369	0.798552449 Hartree
232	RY(4)C27 s(33.52%)p0.07(2.42%)d1.91(64.06%)	0.000280708	1.878595897 Hartree
233	RY(5)C27 s(9.57%)p0.94(9.00%)d8.51(81.43%)	0.000129974	1.874865411 Hartree
234	RY(6)C27 s(73.84%)p0.04(2.89%)d0.32(23.27%)	0.000067109	2.926051264 Hartree
235	RY(7)C27 s(40.05%)p0.20(8.16%)d1.29(51.78%)	0.000021584	2.062026604 Hartree
236	RY(8)C27 s(3.00%)p1.23(3.69%)d31.05(93.30%)	0.000004918	2.104977377 Hartree
237	RY(9)C27 s(4.95%)p0.45(2.23%)d18.74(92.82%)	0.000001130	2.036129821 Hartree
238	RY(10)C27 s(25.32%)p0.14(3.67%)d2.80(71.01%)	0.000000418	2.680408857 Hartree
239	RY(1)C28 s(0.36%)p99.99(92.67%)d19.42(6.98%)	0.002235065	0.790416961 Hartree
240	RY(2)C28 s(0.38%)p66.78(25.26%)d99.99(74.37%)	0.000573566	1.722898640 Hartree
241	RY(3)C28 s(12.34%)p6.94(85.66%)d0.16(2.01%)	0.000363961	0.672929801 Hartree
242	RY(4)C28 s(0.32%)p99.99(72.11%)d86.27(27.57%)	0.000068481	0.994936363 Hartree
243	RY(5)C28 s(34.79%)p0.09(3.25%)d1.78(61.96%)	0.000033109	2.742039478 Hartree
244	RY(6)C28 s(49.37%)p0.11(5.66%)d0.91(44.97%)	0.000005373	1.801627942 Hartree
245	RY(7)C28 s(24.72%)p0.38(9.39%)d2.67(65.89%)	0.000004055	1.846913338 Hartree
246	RY(8)C28 s(14.99%)p0.11(1.68%)d5.56(83.33%)	0.000001552	2.234915817 Hartree
247	RY(9)C28 s(13.40%)p0.07(0.99%)d6.39(85.61%)	0.000000249	2.205026245 Hartree
248	RY(10)C28 s(49.33%)p0.07(3.65%)d0.95(47.02%)	0.000000424	2.638259486 Hartree
249	RY(1)H29 s(100.00%)	0.001010446	0.663334212 Hartree
250	RY(1)H30 s(100.00%)	0.000982686	0.668579965 Hartree
251	RY(1)H31 s(100.00%)	0.000852670	0.725656435 Hartree
252	RY(1)H32 s(100.00%)	0.001245668	0.622734052 Hartree
253	RY(1)H33 s(100.00%)	0.001489342	0.682470066 Hartree
254	RY(1)H34 s(100.00%)	0.001783134	0.803395559 Hartree

Natural Bond Orbitals

Display Range		- / 254
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1243	1.999993904	-10.172334387 Hartree
2	CR(1)C2	1244	1.999994425	-10.172631595 Hartree
3	CR(1)Si6	1245	1.999999838	-63.097484914 Hartree
4	CR(2)Si6	1246	1.999978986	-8.278527148 Hartree
5	CR(3)Si6	1247	1.999966474	-3.619110487 Hartree
6	CR(4)Si6	1248	1.999967902	-3.619178677 Hartree
7	CR(5)Si6	1249	1.999971034	-3.618870031 Hartree
8	CR(1)C7	1250	1.999994457	-10.156983299 Hartree
9	CR(1)C11	1251	1.999994547	-10.160542503 Hartree
10	CR(1)C15	1252	1.999994594	-10.171920727 Hartree
11	CR(1)C16	1253	1.999996050	-10.186567790 Hartree
12	CR(1)C17	1254	1.999996374	-10.185573842 Hartree
13	CR(1)C18	1255	1.999996402	-10.187671845 Hartree
14	CR(1)C19	1256	1.999996372	-10.185520342 Hartree
15	CR(1)C20	1257	1.999996045	-10.185962091 Hartree
16	CR(1)C26	1258	1.999995134	-10.174916523 Hartree
17	CR(1)C27	1259	1.999996266	-10.175752730 Hartree
18	CR(1)C28	1260	1.999994487	-10.176201330 Hartree
19	BD(1)C1-C2	1261, 1262	1.979117179	-0.496447087 Hartree
20	BD(1)C1-Si6	1263, 1264	1.920151114	-0.377814549 Hartree
21	BD(1)C1-C26	1265, 1266	1.977820076	-0.516808310 Hartree
22	BD(1)C1-H34	1267, 1268	1.968553632	-0.448765145 Hartree
23	BD(1)C2-H3	1269, 1270	1.990688900	-0.453252896 Hartree
24	BD(1)C2-H4	1271, 1272	1.989830045	-0.456391037 Hartree
25	BD(1)C2-H5	1273, 1274	1.990921176	-0.454224403 Hartree
26	BD(1)Si6-C7	1275, 1276	1.971521347	-0.406988175 Hartree
27	BD(1)Si6-C11	1277, 1278	1.971556344	-0.408584373 Hartree
28	BD(1)Si6-C15	1279, 1280	1.950001686	-0.403130755 Hartree
29	BD(1)C7-H8	1281, 1282	1.988112145	-0.455939422 Hartree
30	BD(1)C7-H9	1283, 1284	1.987339712	-0.456448595 Hartree
31	BD(1)C7-H10	1285, 1286	1.987791973	-0.455665290 Hartree
32	BD(1)C11-H12	1287, 1288	1.987610012	-0.458823981 Hartree
33	BD(1)C11-H13	1289, 1290	1.988250843	-0.461069977 Hartree
34	BD(1)C11-H14	1291, 1292	1.987559765	-0.459231529 Hartree
35	BD(1)C15-C16	1293, 1294	1.976666950	-0.567815943 Hartree
36	BD(2)C15-C16	1295, 1296	1.657548427	-0.232794585 Hartree
37	BD(1)C15-C20	1297, 1298	1.976476047	-0.566951237 Hartree
38	BD(1)C16-C17	1299, 1300	1.981355203	-0.575224106 Hartree
39	BD(1)C16-H25	1301, 1302	1.982818291	-0.475154313 Hartree
40	BD(1)C17-C18	1303, 1304	1.981488093	-0.576508309 Hartree
41	BD(2)C17-C18	1305, 1306	1.660276396	-0.237459636 Hartree
42	BD(1)C17-H24	1307, 1308	1.983651344	-0.478314835 Hartree
43	BD(1)C18-C19	1309, 1310	1.981478516	-0.576053536 Hartree
44	BD(1)C18-H23	1311, 1312	1.983944266	-0.480086170 Hartree
45	BD(1)C19-C20	1313, 1314	1.981397539	-0.575453155 Hartree
46	BD(2)C19-C20	1315, 1316	1.664697736	-0.236872403 Hartree
47	BD(1)C19-H22	1317, 1318	1.983641589	-0.478098734 Hartree
48	BD(1)C20-H21	1319, 1320	1.982313984	-0.473919035 Hartree
49	BD(1)C26-C27	1321, 1322	1.985893377	-0.594712761 Hartree
50	BD(2)C26-C27	1323, 1324	1.961865177	-0.248020880 Hartree
51	BD(1)C26-H33	1325, 1326	1.976168986	-0.456515597 Hartree
52	BD(1)C27-C28	1327, 1328	1.988523257	-0.522285536 Hartree
53	BD(1)C27-H32	1329, 1330	1.977909650	-0.459467750 Hartree
54	BD(1)C28-H29	1331, 1332	1.981575769	-0.457584048 Hartree
55	BD(1)C28-H30	1333, 1334	1.979854629	-0.457776610 Hartree
56	BD(1)C28-H31	1335, 1336	1.989825820	-0.462095607 Hartree
57	BD*(1)C1-C2		0.012460032	0.379831004 Hartree
58	BD*(1)C1-Si6		0.061512085	0.243171673 Hartree
59	BD*(1)C1-C26		0.022864187	0.444001734 Hartree
60	BD*(1)C1-H34		0.017810069	0.455272817 Hartree
61	BD*(1)C2-H3		0.010310708	0.465862857 Hartree
62	BD*(1)C2-H4		0.006151687	0.465424534 Hartree
63	BD*(1)C2-H5		0.008743385	0.463366259 Hartree
64	BD*(1)Si6-C7		0.034380710	0.266517867 Hartree
65	BD*(1)Si6-C11		0.034631074	0.265284474 Hartree
66	BD*(1)Si6-C15		0.049024428	0.280350338 Hartree
67	BD*(1)C7-H8		0.004010649	0.455493233 Hartree
68	BD*(1)C7-H9		0.004355615	0.451314778 Hartree
69	BD*(1)C7-H10		0.005238682	0.460458324 Hartree
70	BD*(1)C11-H12		0.004382813	0.452274323 Hartree
71	BD*(1)C11-H13		0.004998303	0.453145577 Hartree
72	BD*(1)C11-H14		0.004155335	0.449532540 Hartree
73	BD*(1)C15-C16		0.019477651	0.579327216 Hartree
74	BD*(2)C15-C16		0.348367791	0.040522967 Hartree
75	BD*(1)C15-C20		0.019509180	0.577506092 Hartree
76	BD*(1)C16-C17		0.017107601	0.592599069 Hartree
77	BD*(1)C16-H25		0.014649961	0.487258216 Hartree
78	BD*(1)C17-C18		0.014793812	0.590517619 Hartree
79	BD*(2)C17-C18		0.329440106	0.043486048 Hartree
80	BD*(1)C17-H24		0.012377717	0.481888764 Hartree
81	BD*(1)C18-C19		0.014834969	0.589181521 Hartree
82	BD*(1)C18-H23		0.012200290	0.482249859 Hartree
83	BD*(1)C19-C20		0.017177277	0.594170052 Hartree
84	BD*(2)C19-C20		0.317896215	0.044463912 Hartree
85	BD*(1)C19-H22		0.012377349	0.482231582 Hartree
86	BD*(1)C20-H21		0.014519434	0.489147731 Hartree
87	BD*(1)C26-C27		0.013362270	0.696466307 Hartree
88	BD*(2)C26-C27		0.074199743	0.072850928 Hartree
89	BD*(1)C26-H33		0.015739534	0.485693431 Hartree
90	BD*(1)C27-C28		0.013025867	0.443963867 Hartree
91	BD*(1)C27-H32		0.014070077	0.486241599 Hartree
92	BD*(1)C28-H29		0.009679275	0.453246187 Hartree
93	BD*(1)C28-H30		0.009925371	0.451655439 Hartree
94	BD*(1)C28-H31		0.008089293	0.465779901 Hartree
95	RY(1)C1	1337	0.003368795	1.071628152 Hartree
96	RY(2)C1	1338	0.001535026	0.920824898 Hartree
97	RY(3)C1	1339	0.001271235	1.203181604 Hartree
98	RY(4)C1	1340	0.000561299	1.447398729 Hartree
99	RY(5)C1	1341	0.000329367	2.066327367 Hartree
100	RY(6)C1	1342	0.000189602	2.182440757 Hartree
101	RY(7)C1	1343	0.000120861	1.806254244 Hartree
102	RY(8)C1	1344	0.000084935	2.116690527 Hartree
103	RY(9)C1	1345	0.000029294	2.086248988 Hartree
104	RY(10)C1	1346	0.000013853	3.967621786 Hartree
105	RY(1)C2	1347	0.002914823	0.948852725 Hartree
106	RY(2)C2	1348	0.002094288	0.878735476 Hartree
107	RY(3)C2	1349	0.000312501	1.314706738 Hartree
108	RY(4)C2	1350	0.000134659	1.084303670 Hartree
109	RY(5)C2	1351	0.000033643	1.975396624 Hartree
110	RY(6)C2	1352	0.000017399	1.877701952 Hartree
111	RY(7)C2	1353	0.000009410	1.949570961 Hartree
112	RY(8)C2	1354	0.000005705	1.969806853 Hartree
113	RY(9)C2	1355	0.000004571	2.444282720 Hartree
114	RY(10)C2	1356	0.000001243	3.412950307 Hartree
115	RY(1)H3	1357	0.001386053	0.659785643 Hartree
116	RY(1)H4	1358	0.000994316	0.714714593 Hartree
117	RY(1)H5	1359	0.001361444	0.725286503 Hartree
118	RY(1)Si6	1360	0.004440730	0.959784727 Hartree
119	RY(2)Si6	1361	0.003552810	0.989505976 Hartree
120	RY(3)Si6	1362	0.002769832	0.941368032 Hartree
121	RY(4)Si6	1363	0.002622226	0.886662096 Hartree
122	RY(5)Si6	1364	0.002104242	0.827274385 Hartree
123	RY(6)Si6	1365	0.001976788	0.860318157 Hartree
124	RY(7)Si6	1366	0.001093948	0.888708593 Hartree
125	RY(8)Si6	1367	0.000923465	0.574983641 Hartree
126	RY(9)Si6	1368	0.000291127	0.491717875 Hartree
127	RY(10)Si6	1369	0.000000968	3.070633951 Hartree
128	RY(1)C7	1370	0.000793427	0.893636502 Hartree
129	RY(2)C7	1371	0.000553187	0.839336858 Hartree
130	RY(3)C7	1372	0.000349323	1.248503609 Hartree
131	RY(4)C7	1373	0.000066366	1.694183946 Hartree
132	RY(5)C7	1374	0.000052062	1.792788242 Hartree
133	RY(6)C7	1375	0.000034827	1.713643958 Hartree
134	RY(7)C7	1376	0.000009047	1.652920591 Hartree
135	RY(8)C7	1377	0.000006121	1.849383708 Hartree
136	RY(9)C7	1378	0.000001939	3.978347875 Hartree
137	RY(10)C7	1379	0.000002088	1.848830294 Hartree
138	RY(1)H8	1380	0.000729668	0.724572771 Hartree
139	RY(1)H9	1381	0.000720009	0.734963567 Hartree
140	RY(1)H10	1382	0.000869030	0.762660196 Hartree
141	RY(1)C11	1383	0.000561283	0.923537308 Hartree
142	RY(2)C11	1384	0.000467954	0.936479923 Hartree
143	RY(3)C11	1385	0.000304991	1.165576367 Hartree
144	RY(4)C11	1386	0.000050553	2.000197374 Hartree
145	RY(5)C11	1387	0.000042421	1.868471760 Hartree
146	RY(6)C11	1388	0.000028716	1.696292836 Hartree
147	RY(7)C11	1389	0.000008710	1.837365937 Hartree
148	RY(8)C11	1390	0.000005208	1.377084450 Hartree
149	RY(9)C11	1391	0.000002302	2.725655151 Hartree
150	RY(10)C11	1392	0.000001269	2.925823301 Hartree
151	RY(1)H12	1393	0.000754802	0.723177437 Hartree
152	RY(1)H13	1394	0.000564190	0.755261709 Hartree
153	RY(1)H14	1395	0.000730776	0.729667821 Hartree
154	RY(1)C15	1396	0.004507550	1.214917986 Hartree
155	RY(2)C15	1397	0.002262841	0.952433139 Hartree
156	RY(3)C15	1398	0.001091475	0.900981329 Hartree
157	RY(4)C15	1399	0.000764528	1.125680745 Hartree
158	RY(5)C15	1400	0.000595772	1.954269674 Hartree
159	RY(6)C15	1401	0.000215782	2.459000026 Hartree
160	RY(7)C15	1402	0.000105057	1.873229475 Hartree
161	RY(8)C15	1403	0.000037352	4.261995082 Hartree
162	RY(9)C15	1404	0.000031441	2.226432982 Hartree
163	RY(10)C15	1405	0.000005713	2.303795598 Hartree
164	RY(1)C16	1406	0.006104504	1.262847652 Hartree
165	RY(2)C16	1407	0.002137791	0.819370519 Hartree
166	RY(3)C16	1408	0.000726630	1.363704536 Hartree
167	RY(4)C16	1409	0.000493574	1.278356878 Hartree
168	RY(5)C16	1410	0.000216874	1.079142800 Hartree
169	RY(6)C16	1411	0.000117319	2.302553500 Hartree
170	RY(7)C16	1412	0.000051814	3.947204622 Hartree
171	RY(8)C16	1413	0.000013497	1.771834156 Hartree
172	RY(9)C16	1414	0.000006896	2.507058675 Hartree
173	RY(10)C16	1415	0.000004074	2.307834018 Hartree
174	RY(1)C17	1416	0.004925302	1.264218882 Hartree
175	RY(2)C17	1417	0.002321441	0.719670171 Hartree
176	RY(3)C17	1418	0.000619339	1.943574671 Hartree
177	RY(4)C17	1419	0.000416828	0.724470103 Hartree
178	RY(5)C17	1420	0.000180958	1.133891063 Hartree
179	RY(6)C17	1421	0.000120620	2.245079484 Hartree
180	RY(7)C17	1422	0.000044902	4.218994026 Hartree
181	RY(8)C17	1423	0.000004174	2.174630111 Hartree
182	RY(9)C17	1424	0.000000813	1.818623410 Hartree
183	RY(10)C17	1425	0.000000551	2.241089080 Hartree
184	RY(1)C18	1426	0.004695191	1.271025486 Hartree
185	RY(2)C18	1427	0.002219605	0.718908897 Hartree
186	RY(3)C18	1428	0.000641876	1.920163403 Hartree
187	RY(4)C18	1429	0.000455452	0.729652644 Hartree
188	RY(5)C18	1430	0.000157446	1.025290672 Hartree
189	RY(6)C18	1431	0.000117490	2.356343231 Hartree
190	RY(7)C18	1432	0.000039140	4.228200132 Hartree
191	RY(8)C18	1433	0.000003034	2.167169245 Hartree
192	RY(9)C18	1434	0.000000273	1.928944667 Hartree
193	RY(10)C18	1435	0.000000140	2.099323557 Hartree
194	RY(1)C19	1436	0.004916618	1.263912055 Hartree
195	RY(2)C19	1437	0.002320184	0.719809684 Hartree
196	RY(3)C19	1438	0.000621146	1.942580880 Hartree
197	RY(4)C19	1439	0.000408320	0.727221726 Hartree
198	RY(5)C19	1440	0.000176602	1.133440382 Hartree
199	RY(6)C19	1441	0.000120839	2.248279986 Hartree
200	RY(7)C19	1442	0.000044761	4.215202989 Hartree
201	RY(8)C19	1443	0.000003993	2.166710833 Hartree
202	RY(9)C19	1444	0.000001418	1.735228756 Hartree
203	RY(10)C19	1445	0.000000518	2.334695461 Hartree
204	RY(1)C20	1446	0.006142389	1.259481849 Hartree
205	RY(2)C20	1447	0.002116289	0.822898428 Hartree
206	RY(3)C20	1448	0.000684064	1.338796314 Hartree
207	RY(4)C20	1449	0.000510750	1.302152971 Hartree
208	RY(5)C20	1450	0.000205481	1.053750325 Hartree
209	RY(6)C20	1451	0.000122154	2.336312900 Hartree
210	RY(7)C20	1452	0.000051804	3.926586692 Hartree
211	RY(8)C20	1453	0.000020092	1.790534723 Hartree
212	RY(9)C20	1454	0.000009280	2.541820763 Hartree
213	RY(10)C20	1455	0.000005144	2.288729158 Hartree
214	RY(1)H21	1456	0.001295542	0.664414763 Hartree
215	RY(1)H22	1457	0.000899330	0.579881506 Hartree
216	RY(1)H23	1458	0.000837203	0.578102822 Hartree
217	RY(1)H24	1459	0.000898970	0.579463116 Hartree
218	RY(1)H25	1460	0.001220176	0.660462777 Hartree
219	RY(1)C26	1461	0.005332882	1.160209779 Hartree
220	RY(2)C26	1462	0.003677277	0.832678700 Hartree
221	RY(3)C26	1463	0.002236960	0.874785576 Hartree
222	RY(4)C26	1464	0.000819902	1.228069459 Hartree
223	RY(5)C26	1465	0.000131111	2.474363137 Hartree
224	RY(6)C26	1466	0.000058249	2.078187032 Hartree
225	RY(7)C26	1467	0.000026562	2.701896907 Hartree
226	RY(8)C26	1468	0.000012676	2.345431836 Hartree
227	RY(9)C26	1469	0.000007561	2.057345005 Hartree
228	RY(10)C26	1470	0.000005722	3.004120362 Hartree
229	RY(1)C27	1471	0.004584213	1.166762944 Hartree
230	RY(2)C27	1472	0.001961211	0.759893169 Hartree
231	RY(3)C27	1473	0.001770369	0.798552449 Hartree
232	RY(4)C27	1474	0.000280708	1.878595897 Hartree
233	RY(5)C27	1475	0.000129974	1.874865411 Hartree
234	RY(6)C27	1476	0.000067109	2.926051264 Hartree
235	RY(7)C27	1477	0.000021584	2.062026604 Hartree
236	RY(8)C27	1478	0.000004918	2.104977377 Hartree
237	RY(9)C27	1479	0.000001130	2.036129821 Hartree
238	RY(10)C27	1480	0.000000418	2.680408857 Hartree
239	RY(1)C28	1481	0.002235065	0.790416961 Hartree
240	RY(2)C28	1482	0.000573566	1.722898640 Hartree
241	RY(3)C28	1483	0.000363961	0.672929801 Hartree
242	RY(4)C28	1484	0.000068481	0.994936363 Hartree
243	RY(5)C28	1485	0.000033109	2.742039478 Hartree
244	RY(6)C28	1486	0.000005373	1.801627942 Hartree
245	RY(7)C28	1487	0.000004055	1.846913338 Hartree
246	RY(8)C28	1488	0.000001552	2.234915817 Hartree
247	RY(9)C28	1489	0.000000249	2.205026245 Hartree
248	RY(10)C28	1490	0.000000424	2.638259486 Hartree
249	RY(1)H29	1491	0.001010446	0.663334212 Hartree
250	RY(1)H30	1492	0.000982686	0.668579965 Hartree
251	RY(1)H31	1493	0.000852670	0.725656435 Hartree
252	RY(1)H32	1494	0.001245668	0.622734052 Hartree
253	RY(1)H33	1495	0.001489342	0.682470066 Hartree
254	RY(1)H34	1496	0.001783134	0.803395559 Hartree

Quote

ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962)

WebMO Job Summary

153729: C13H20Si cis conformer 1, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote