WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₁₂H₁₀
Symmetry	D2
Basis	6-31G(d)
RB3LYP Energy	-463.306078148 Hartree
Dipole Moment	0.0000 Debye
Server	batch (104462)
CPU time	257 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.8595106	0.09538300660
b	0.5453852	0.01819209208
c	0.4746233	0.01583172916

Partial Charges

Atom	Symbol	Charge
1	C	-0.127000
2	C	-0.133483
3	C	-0.173633
4	C	0.087912
5	C	-0.173633
6	C	-0.133483
7	H	0.129998
8	H	0.132073
9	C	0.087912
10	C	-0.173633
11	C	-0.133483
12	C	-0.127000
13	C	-0.133483
14	C	-0.173633
15	H	0.132073
16	H	0.129998
17	H	0.129179
18	H	0.129998
19	H	0.132073
20	H	0.132073
21	H	0.129998
22	H	0.129179

Molecular Orbitals

Display Range		- / 200
Orbital	Symmetry	Occupancy	Energy	Actions
1	A	2	-10.19740 Hartree
2	B1	2	-10.19711 Hartree
3	B1	2	-10.18910 Hartree
4	A	2	-10.18910 Hartree
5	B3	2	-10.18893 Hartree
6	B2	2	-10.18893 Hartree
7	B1	2	-10.18813 Hartree
8	A	2	-10.18813 Hartree
9	B3	2	-10.18762 Hartree
10	B2	2	-10.18762 Hartree
11	A	2	-10.18760 Hartree
12	B1	2	-10.18760 Hartree
13	A	2	-0.86337 Hartree
14	B1	2	-0.84127 Hartree
15	A	2	-0.77250 Hartree
16	B2	2	-0.74601 Hartree
17	B3	2	-0.73853 Hartree
18	B1	2	-0.71622 Hartree
19	A	2	-0.62017 Hartree
20	B2	2	-0.61456 Hartree
21	B3	2	-0.58759 Hartree
22	B1	2	-0.57373 Hartree
23	A	2	-0.52783 Hartree
24	B1	2	-0.49572 Hartree
25	A	2	-0.46904 Hartree
26	B2	2	-0.45725 Hartree
27	B1	2	-0.43923 Hartree
28	B3	2	-0.43044 Hartree
29	B2	2	-0.42161 Hartree
30	A	2	-0.41673 Hartree
31	B3	2	-0.41410 Hartree
32	B3	2	-0.37155 Hartree
33	B1	2	-0.36318 Hartree
34	B2	2	-0.35402 Hartree
35	B2	2	-0.34800 Hartree
36	A	2	-0.33357 Hartree
37	B3	2	-0.33214 Hartree
38	B3	2	-0.27145 Hartree
39	B1	2	-0.24873 Hartree
40	A	2	-0.24824 Hartree
41	B2	2	-0.22221 Hartree
42	B3	0	-0.02477 Hartree
43	B1	0	-0.00128 Hartree
44	A	0	0.00251 Hartree
45	B2	0	0.03193 Hartree
46	A	0	0.09717 Hartree
47	B1	0	0.09909 Hartree
48	B2	0	0.12967 Hartree
49	B3	0	0.14282 Hartree
50	A	0	0.15107 Hartree
51	B3	0	0.15971 Hartree
52	B1	0	0.16824 Hartree
53	B2	0	0.17462 Hartree
54	B2	0	0.18255 Hartree
55	A	0	0.18300 Hartree
56	B1	0	0.19713 Hartree
57	B3	0	0.21681 Hartree
58	B1	0	0.25829 Hartree
59	A	0	0.27891 Hartree
60	B2	0	0.29590 Hartree
61	B2	0	0.30900 Hartree
62	A	0	0.31528 Hartree
63	B3	0	0.31533 Hartree
64	B1	0	0.34485 Hartree
65	B3	0	0.37273 Hartree
66	B1	0	0.38133 Hartree
67	B2	0	0.44441 Hartree
68	B3	0	0.49636 Hartree
69	B2	0	0.52876 Hartree
70	B1	0	0.53820 Hartree
71	B3	0	0.54253 Hartree
72	B2	0	0.54259 Hartree
73	A	0	0.54425 Hartree
74	A	0	0.55113 Hartree
75	A	0	0.56403 Hartree
76	B1	0	0.57609 Hartree
77	B3	0	0.58266 Hartree
78	B1	0	0.59627 Hartree
79	A	0	0.59788 Hartree
80	A	0	0.60578 Hartree
81	B1	0	0.61101 Hartree
82	B2	0	0.61328 Hartree
83	B3	0	0.61363 Hartree
84	A	0	0.61685 Hartree
85	B1	0	0.61967 Hartree
86	B3	0	0.63383 Hartree
87	B2	0	0.63572 Hartree
88	B2	0	0.65003 Hartree
89	B1	0	0.67160 Hartree
90	B3	0	0.67709 Hartree
91	A	0	0.68539 Hartree
92	B2	0	0.72503 Hartree
93	B2	0	0.76896 Hartree
94	B3	0	0.78637 Hartree
95	A	0	0.81984 Hartree
96	B1	0	0.82621 Hartree
97	B2	0	0.83468 Hartree
98	B1	0	0.84070 Hartree
99	A	0	0.84167 Hartree
100	B3	0	0.84697 Hartree
101	B2	0	0.86143 Hartree
102	B3	0	0.86858 Hartree
103	B1	0	0.90379 Hartree
104	A	0	0.92411 Hartree
105	B3	0	0.92494 Hartree
106	B1	0	0.94012 Hartree
107	B2	0	0.95490 Hartree
108	B1	0	0.97815 Hartree
109	B3	0	0.98053 Hartree
110	A	0	0.98677 Hartree
111	B3	0	1.00094 Hartree
112	B2	0	1.03072 Hartree
113	A	0	1.07949 Hartree
114	B1	0	1.09922 Hartree
115	B3	0	1.11746 Hartree
116	B2	0	1.11936 Hartree
117	A	0	1.15479 Hartree
118	B1	0	1.16921 Hartree
119	B3	0	1.18486 Hartree
120	A	0	1.21098 Hartree
121	B2	0	1.22277 Hartree
122	B1	0	1.25680 Hartree
123	A	0	1.28896 Hartree
124	B1	0	1.32917 Hartree
125	B1	0	1.41340 Hartree
126	B3	0	1.42028 Hartree
127	B2	0	1.42469 Hartree
128	B3	0	1.45202 Hartree
129	B2	0	1.45996 Hartree
130	A	0	1.47431 Hartree
131	A	0	1.49380 Hartree
132	B3	0	1.49788 Hartree
133	B2	0	1.49875 Hartree
134	B1	0	1.50065 Hartree
135	B1	0	1.51772 Hartree
136	A	0	1.52226 Hartree
137	B3	0	1.64387 Hartree
138	A	0	1.72064 Hartree
139	A	0	1.77981 Hartree
140	B2	0	1.78450 Hartree
141	B2	0	1.82488 Hartree
142	B3	0	1.83396 Hartree
143	B1	0	1.83819 Hartree
144	B1	0	1.89483 Hartree
145	A	0	1.89776 Hartree
146	A	0	1.91752 Hartree
147	B1	0	1.93334 Hartree
148	B2	0	1.97262 Hartree
149	B3	0	1.98768 Hartree
150	B2	0	2.02377 Hartree
151	A	0	2.05693 Hartree
152	B1	0	2.05940 Hartree
153	B3	0	2.07509 Hartree
154	A	0	2.12392 Hartree
155	B1	0	2.12596 Hartree
156	B3	0	2.13874 Hartree
157	B1	0	2.15768 Hartree
158	A	0	2.15831 Hartree
159	B2	0	2.17252 Hartree
160	B3	0	2.21135 Hartree
161	B2	0	2.22767 Hartree
162	B3	0	2.29265 Hartree
163	B1	0	2.29406 Hartree
164	A	0	2.31115 Hartree
165	B2	0	2.31367 Hartree
166	B3	0	2.31474 Hartree
167	B1	0	2.34987 Hartree
168	B2	0	2.41878 Hartree
169	A	0	2.51069 Hartree
170	B3	0	2.57783 Hartree
171	B1	0	2.58105 Hartree
172	B2	0	2.58889 Hartree
173	A	0	2.62379 Hartree
174	B1	0	2.64989 Hartree
175	B2	0	2.66319 Hartree
176	A	0	2.68327 Hartree
177	A	0	2.72705 Hartree
178	B3	0	2.73441 Hartree
179	B1	0	2.74020 Hartree
180	A	0	2.75730 Hartree
181	B1	0	2.76574 Hartree
182	B2	0	2.78285 Hartree
183	B3	0	2.83677 Hartree
184	B1	0	2.97804 Hartree
185	B2	0	2.98286 Hartree
186	B3	0	3.19133 Hartree
187	A	0	3.36638 Hartree
188	B1	0	3.46175 Hartree
189	A	0	4.08911 Hartree
190	B1	0	4.09344 Hartree
191	B3	0	4.11759 Hartree
192	A	0	4.11896 Hartree
193	B2	0	4.12151 Hartree
194	B1	0	4.15683 Hartree
195	A	0	4.30594 Hartree
196	B3	0	4.32918 Hartree
197	B2	0	4.34107 Hartree
198	B1	0	4.41846 Hartree
199	A	0	4.63917 Hartree
200	B1	0	4.76188 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.23745
2	C	-0.23170
3	C	-0.22176
4	C	-0.05270
5	C	-0.22176
6	C	-0.23170
7	H	0.23950
8	H	0.23954
9	C	-0.05270
10	C	-0.22176
11	C	-0.23170
12	C	-0.23745
13	C	-0.23170
14	C	-0.22176
15	H	0.23954
16	H	0.23950
17	H	0.23896
18	H	0.23950
19	H	0.23954
20	H	0.23954
21	H	0.23950
22	H	0.23896

Natural Atomic Orbitals

Display Range		- / 200
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997905	-10.188281616 Hartree
2	C1 Val(2s)	0.966787515	-0.088739287 Hartree
3	C1 Ryd(3s)	0.000451831	1.283654300 Hartree
4	C1 Ryd(4s)	0.000051644	4.000907967 Hartree
5	C1 Val(2p)	1.004751179	-0.085531944 Hartree
6	C1 Ryd(3p)	0.001056514	0.637312752 Hartree
7	C1 Val(2p)	1.054555516	-0.003717117 Hartree
8	C1 Ryd(3p)	0.003060647	0.691199502 Hartree
9	C1 Val(2p)	1.198168971	-0.041574255 Hartree
10	C1 Ryd(3p)	0.005118204	1.113924062 Hartree
11	C1 Ryd(3d)	0.000562224	2.110991260 Hartree
12	C1 Ryd(3d)	0.000391601	1.868298212 Hartree
13	C1 Ryd(3d)	0.000740595	2.321098523 Hartree
14	C1 Ryd(3d)	0.000597831	2.203178553 Hartree
15	C1 Ryd(3d)	0.001160308	2.237515734 Hartree
16	C2 Cor(1s)	1.999997899	-10.188843944 Hartree
17	C2 Val(2s)	0.963467132	-0.086749439 Hartree
18	C2 Ryd(3s)	0.000447379	1.294400247 Hartree
19	C2 Ryd(4s)	0.000059402	3.993864379 Hartree
20	C2 Val(2p)	1.013189342	-0.089557388 Hartree
21	C2 Ryd(3p)	0.001117517	0.680562760 Hartree
22	C2 Val(2p)	1.146179890	-0.037371222 Hartree
23	C2 Ryd(3p)	0.004328454	0.975129785 Hartree
24	C2 Val(2p)	1.094956002	-0.003533946 Hartree
25	C2 Ryd(3p)	0.004497437	0.796591567 Hartree
26	C2 Ryd(3d)	0.000570562	1.995456381 Hartree
27	C2 Ryd(3d)	0.000549385	1.969663042 Hartree
28	C2 Ryd(3d)	0.000937705	2.312550409 Hartree
29	C2 Ryd(3d)	0.000660814	2.081441789 Hartree
30	C2 Ryd(3d)	0.000736758	2.399060781 Hartree
31	C3 Cor(1s)	1.999997893	-10.187665165 Hartree
32	C3 Val(2s)	0.953687523	-0.078311510 Hartree
33	C3 Ryd(3s)	0.000505197	1.194295792 Hartree
34	C3 Ryd(4s)	0.000072404	4.130718061 Hartree
35	C3 Val(2p)	1.020282239	-0.089573115 Hartree
36	C3 Ryd(3p)	0.001037236	0.705801962 Hartree
37	C3 Val(2p)	1.136832742	-0.035416468 Hartree
38	C3 Ryd(3p)	0.004045962	0.963251340 Hartree
39	C3 Val(2p)	1.098546450	-0.007297833 Hartree
40	C3 Ryd(3p)	0.003350715	0.878469145 Hartree
41	C3 Ryd(3d)	0.000561806	2.022003937 Hartree
42	C3 Ryd(3d)	0.000548180	1.967874764 Hartree
43	C3 Ryd(3d)	0.000954461	2.314104175 Hartree
44	C3 Ryd(3d)	0.000626425	2.102179770 Hartree
45	C3 Ryd(3d)	0.000707042	2.427526492 Hartree
46	C4 Cor(1s)	1.999997926	-10.197219819 Hartree
47	C4 Val(2s)	0.875014196	-0.045735338 Hartree
48	C4 Ryd(3s)	0.000375468	1.090081304 Hartree
49	C4 Ryd(4s)	0.000067891	4.252036535 Hartree
50	C4 Val(2p)	1.008264805	-0.081084895 Hartree
51	C4 Ryd(3p)	0.001169337	0.738200063 Hartree
52	C4 Val(2p)	1.086980980	-0.016039975 Hartree
53	C4 Ryd(3p)	0.004269655	1.005349883 Hartree
54	C4 Val(2p)	1.068473667	-0.004407480 Hartree
55	C4 Ryd(3p)	0.004935492	1.191233853 Hartree
56	C4 Ryd(3d)	0.000540256	2.115960773 Hartree
57	C4 Ryd(3d)	0.000596907	2.030362865 Hartree
58	C4 Ryd(3d)	0.000734662	2.472499314 Hartree
59	C4 Ryd(3d)	0.000564741	2.199029164 Hartree
60	C4 Ryd(3d)	0.000709390	2.426146009 Hartree
61	C5 Cor(1s)	1.999997893	-10.187665165 Hartree
62	C5 Val(2s)	0.953687523	-0.078311510 Hartree
63	C5 Ryd(3s)	0.000505197	1.194295792 Hartree
64	C5 Ryd(4s)	0.000072404	4.130718061 Hartree
65	C5 Val(2p)	1.020282239	-0.089573115 Hartree
66	C5 Ryd(3p)	0.001037236	0.705801962 Hartree
67	C5 Val(2p)	1.136832742	-0.035416468 Hartree
68	C5 Ryd(3p)	0.004045962	0.963251340 Hartree
69	C5 Val(2p)	1.098546450	-0.007297833 Hartree
70	C5 Ryd(3p)	0.003350715	0.878469145 Hartree
71	C5 Ryd(3d)	0.000561806	2.022003937 Hartree
72	C5 Ryd(3d)	0.000548180	1.967874764 Hartree
73	C5 Ryd(3d)	0.000954461	2.314104175 Hartree
74	C5 Ryd(3d)	0.000626425	2.102179770 Hartree
75	C5 Ryd(3d)	0.000707042	2.427526492 Hartree
76	C6 Cor(1s)	1.999997899	-10.188843944 Hartree
77	C6 Val(2s)	0.963467132	-0.086749439 Hartree
78	C6 Ryd(3s)	0.000447379	1.294400247 Hartree
79	C6 Ryd(4s)	0.000059402	3.993864380 Hartree
80	C6 Val(2p)	1.013189342	-0.089557388 Hartree
81	C6 Ryd(3p)	0.001117517	0.680562760 Hartree
82	C6 Val(2p)	1.146179890	-0.037371222 Hartree
83	C6 Ryd(3p)	0.004328454	0.975129785 Hartree
84	C6 Val(2p)	1.094956002	-0.003533946 Hartree
85	C6 Ryd(3p)	0.004497437	0.796591567 Hartree
86	C6 Ryd(3d)	0.000570562	1.995456381 Hartree
87	C6 Ryd(3d)	0.000549385	1.969663042 Hartree
88	C6 Ryd(3d)	0.000937705	2.312550409 Hartree
89	C6 Ryd(3d)	0.000660814	2.081441789 Hartree
90	C6 Ryd(3d)	0.000736758	2.399060781 Hartree
91	H7 Val(1s)	0.759673288	0.107805434 Hartree
92	H7 Ryd(2s)	0.000823831	0.581821357 Hartree
93	H8 Val(1s)	0.759459199	0.107757116 Hartree
94	H8 Ryd(2s)	0.000997168	0.616200510 Hartree
95	C9 Cor(1s)	1.999997926	-10.197219819 Hartree
96	C9 Val(2s)	0.875014196	-0.045735338 Hartree
97	C9 Ryd(3s)	0.000375468	1.090081305 Hartree
98	C9 Ryd(4s)	0.000067891	4.252036535 Hartree
99	C9 Val(2p)	1.008264805	-0.081084895 Hartree
100	C9 Ryd(3p)	0.001169337	0.738200063 Hartree
101	C9 Val(2p)	1.086980980	-0.016039975 Hartree
102	C9 Ryd(3p)	0.004269655	1.005349883 Hartree
103	C9 Val(2p)	1.068473667	-0.004407480 Hartree
104	C9 Ryd(3p)	0.004935492	1.191233853 Hartree
105	C9 Ryd(3d)	0.000540256	2.115960773 Hartree
106	C9 Ryd(3d)	0.000596907	2.030362865 Hartree
107	C9 Ryd(3d)	0.000734662	2.472499314 Hartree
108	C9 Ryd(3d)	0.000564741	2.199029164 Hartree
109	C9 Ryd(3d)	0.000709390	2.426146009 Hartree
110	C10 Cor(1s)	1.999997893	-10.187665165 Hartree
111	C10 Val(2s)	0.953687523	-0.078311510 Hartree
112	C10 Ryd(3s)	0.000505197	1.194295792 Hartree
113	C10 Ryd(4s)	0.000072404	4.130718061 Hartree
114	C10 Val(2p)	1.020282239	-0.089573115 Hartree
115	C10 Ryd(3p)	0.001037236	0.705801962 Hartree
116	C10 Val(2p)	1.136832742	-0.035416468 Hartree
117	C10 Ryd(3p)	0.004045962	0.963251340 Hartree
118	C10 Val(2p)	1.098546450	-0.007297833 Hartree
119	C10 Ryd(3p)	0.003350715	0.878469145 Hartree
120	C10 Ryd(3d)	0.000561806	2.022003937 Hartree
121	C10 Ryd(3d)	0.000548180	1.967874764 Hartree
122	C10 Ryd(3d)	0.000954461	2.314104175 Hartree
123	C10 Ryd(3d)	0.000626425	2.102179770 Hartree
124	C10 Ryd(3d)	0.000707042	2.427526492 Hartree
125	C11 Cor(1s)	1.999997899	-10.188843944 Hartree
126	C11 Val(2s)	0.963467132	-0.086749439 Hartree
127	C11 Ryd(3s)	0.000447379	1.294400247 Hartree
128	C11 Ryd(4s)	0.000059402	3.993864380 Hartree
129	C11 Val(2p)	1.013189342	-0.089557388 Hartree
130	C11 Ryd(3p)	0.001117517	0.680562760 Hartree
131	C11 Val(2p)	1.146179890	-0.037371222 Hartree
132	C11 Ryd(3p)	0.004328454	0.975129785 Hartree
133	C11 Val(2p)	1.094956002	-0.003533946 Hartree
134	C11 Ryd(3p)	0.004497437	0.796591567 Hartree
135	C11 Ryd(3d)	0.000570562	1.995456381 Hartree
136	C11 Ryd(3d)	0.000549385	1.969663042 Hartree
137	C11 Ryd(3d)	0.000937705	2.312550409 Hartree
138	C11 Ryd(3d)	0.000660814	2.081441789 Hartree
139	C11 Ryd(3d)	0.000736758	2.399060781 Hartree
140	C12 Cor(1s)	1.999997905	-10.188281616 Hartree
141	C12 Val(2s)	0.966787515	-0.088739287 Hartree
142	C12 Ryd(3s)	0.000451831	1.283654299 Hartree
143	C12 Ryd(4s)	0.000051644	4.000907968 Hartree
144	C12 Val(2p)	1.004751179	-0.085531944 Hartree
145	C12 Ryd(3p)	0.001056514	0.637312752 Hartree
146	C12 Val(2p)	1.054555516	-0.003717117 Hartree
147	C12 Ryd(3p)	0.003060647	0.691199502 Hartree
148	C12 Val(2p)	1.198168971	-0.041574255 Hartree
149	C12 Ryd(3p)	0.005118204	1.113924062 Hartree
150	C12 Ryd(3d)	0.000562224	2.110991260 Hartree
151	C12 Ryd(3d)	0.000391601	1.868298212 Hartree
152	C12 Ryd(3d)	0.000740595	2.321098523 Hartree
153	C12 Ryd(3d)	0.000597831	2.203178553 Hartree
154	C12 Ryd(3d)	0.001160308	2.237515734 Hartree
155	C13 Cor(1s)	1.999997899	-10.188843944 Hartree
156	C13 Val(2s)	0.963467132	-0.086749439 Hartree
157	C13 Ryd(3s)	0.000447379	1.294400248 Hartree
158	C13 Ryd(4s)	0.000059402	3.993864379 Hartree
159	C13 Val(2p)	1.013189342	-0.089557388 Hartree
160	C13 Ryd(3p)	0.001117517	0.680562760 Hartree
161	C13 Val(2p)	1.146179890	-0.037371222 Hartree
162	C13 Ryd(3p)	0.004328454	0.975129785 Hartree
163	C13 Val(2p)	1.094956002	-0.003533946 Hartree
164	C13 Ryd(3p)	0.004497437	0.796591567 Hartree
165	C13 Ryd(3d)	0.000570562	1.995456381 Hartree
166	C13 Ryd(3d)	0.000549385	1.969663042 Hartree
167	C13 Ryd(3d)	0.000937705	2.312550409 Hartree
168	C13 Ryd(3d)	0.000660814	2.081441789 Hartree
169	C13 Ryd(3d)	0.000736758	2.399060781 Hartree
170	C14 Cor(1s)	1.999997893	-10.187665165 Hartree
171	C14 Val(2s)	0.953687523	-0.078311510 Hartree
172	C14 Ryd(3s)	0.000505197	1.194295792 Hartree
173	C14 Ryd(4s)	0.000072404	4.130718060 Hartree
174	C14 Val(2p)	1.020282239	-0.089573115 Hartree
175	C14 Ryd(3p)	0.001037236	0.705801962 Hartree
176	C14 Val(2p)	1.136832742	-0.035416468 Hartree
177	C14 Ryd(3p)	0.004045962	0.963251340 Hartree
178	C14 Val(2p)	1.098546450	-0.007297833 Hartree
179	C14 Ryd(3p)	0.003350715	0.878469145 Hartree
180	C14 Ryd(3d)	0.000561806	2.022003937 Hartree
181	C14 Ryd(3d)	0.000548180	1.967874764 Hartree
182	C14 Ryd(3d)	0.000954461	2.314104175 Hartree
183	C14 Ryd(3d)	0.000626425	2.102179770 Hartree
184	C14 Ryd(3d)	0.000707042	2.427526492 Hartree
185	H15 Val(1s)	0.759459199	0.107757116 Hartree
186	H15 Ryd(2s)	0.000997168	0.616200510 Hartree
187	H16 Val(1s)	0.759673288	0.107805434 Hartree
188	H16 Ryd(2s)	0.000823831	0.581821357 Hartree
189	H17 Val(1s)	0.760251620	0.106528294 Hartree
190	H17 Ryd(2s)	0.000789638	0.583980017 Hartree
191	H18 Val(1s)	0.759673288	0.107805434 Hartree
192	H18 Ryd(2s)	0.000823831	0.581821357 Hartree
193	H19 Val(1s)	0.759459199	0.107757116 Hartree
194	H19 Ryd(2s)	0.000997168	0.616200510 Hartree
195	H20 Val(1s)	0.759459199	0.107757116 Hartree
196	H20 Ryd(2s)	0.000997168	0.616200510 Hartree
197	H21 Val(1s)	0.759673288	0.107805434 Hartree
198	H21 Ryd(2s)	0.000823831	0.581821357 Hartree
199	H22 Val(1s)	0.760251620	0.106528294 Hartree
200	H22 Ryd(2s)	0.000789638	0.583980017 Hartree

Natural Hybrid Orbitals

Display Range		- / 200
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997905	-10.188281616 Hartree
2	CR(1)C2 s(100.00%)	1.999997899	-10.188843944 Hartree
3	CR(1)C3 s(100.00%)	1.999997893	-10.187665165 Hartree
4	CR(1)C4 s(100.00%)	1.999997926	-10.197219819 Hartree
5	CR(1)C5 s(100.00%)	1.999997893	-10.187665165 Hartree
6	CR(1)C6 s(100.00%)	1.999997899	-10.188843944 Hartree
7	CR(1)C9 s(100.00%)	1.999997926	-10.197219819 Hartree
8	CR(1)C10 s(100.00%)	1.999997893	-10.187665165 Hartree
9	CR(1)C11 s(100.00%)	1.999997899	-10.188843944 Hartree
10	CR(1)C12 s(100.00%)	1.999997905	-10.188281616 Hartree
11	CR(1)C13 s(100.00%)	1.999997899	-10.188843944 Hartree
12	CR(1)C14 s(100.00%)	1.999997893	-10.187665165 Hartree
13	BD(1)C1(C2) 1s(35.38%)p1.82(64.55%)d0.00(0.06%)	0.996239582	0.005003077 Hartree
14	BD(1)C2(C1) 2s(35.41%)p1.82(64.52%)d0.00(0.06%)	0.999690784	0.002977915 Hartree
15	BD(2)C1(C2) 1s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.000886934	-0.099037901 Hartree
16	BD(2)C2(C1) 2s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.995500874	-0.098668583 Hartree
17	BD(1)C1(C6) 1s(35.38%)p1.82(64.55%)d0.00(0.06%)	0.996229468	0.005009105 Hartree
18	BD(1)C6(C1) 6s(35.41%)p1.82(64.52%)d0.00(0.06%)	0.999691658	0.002978093 Hartree
19	BD(1)C1(H22) 1s(29.16%)p2.43(70.77%)d0.00(0.08%)	1.236038566	-0.113691250 Hartree
20	BD(1)H22(C1) 22s(100.00%)	0.760250761	0.107097582 Hartree
21	BD(1)C2(C3) 2s(35.58%)p1.81(64.36%)d0.00(0.06%)	0.992438354	0.008078354 Hartree
22	BD(1)C3(C2) 3s(35.82%)p1.79(64.12%)d0.00(0.06%)	1.001646901	0.004034994 Hartree
23	BD(1)C2(H21) 2s(28.93%)p2.45(71.00%)d0.00(0.08%)	1.235793177	-0.112524448 Hartree
24	BD(1)H21(C2) 21s(100.00%)	0.759672027	0.108497175 Hartree
25	BD(1)C3(C4) 3s(35.29%)p1.83(64.65%)d0.00(0.07%)	0.975452782	0.012414894 Hartree
26	BD(1)C4(C3) 4s(33.88%)p1.95(66.07%)d0.00(0.05%)	1.020372015	-0.009179029 Hartree
27	BD(2)C3(C4) 3s(0.01%)p1.00(99.95%)d0.00(0.04%)	1.001179133	-0.098999404 Hartree
28	BD(2)C4(C3) 4s(0.01%)p1.00(99.96%)d0.00(0.03%)	0.998832058	-0.091729568 Hartree
29	BD(1)C3(H20) 3s(28.80%)p2.47(71.12%)d0.00(0.08%)	1.235756612	-0.111846758 Hartree
30	BD(1)H20(C3) 20s(100.00%)	0.759457096	0.108650751 Hartree
31	BD(1)C4(C5) 4s(33.88%)p1.95(66.07%)d0.00(0.05%)	1.020392281	-0.009070675 Hartree
32	BD(1)C5(C4) 5s(35.29%)p1.83(64.64%)d0.00(0.07%)	0.975407131	0.012464557 Hartree
33	BD(1)C4(C9) 4s(32.18%)p2.11(67.77%)d0.00(0.05%)	1.000893204	-0.030448236 Hartree
34	BD(1)C9(C4) 9s(32.18%)p2.11(67.77%)d0.00(0.05%)	1.000893204	-0.030448236 Hartree
35	BD(1)C5(C6) 5s(35.82%)p1.79(64.12%)d0.00(0.06%)	1.001645993	0.004034182 Hartree
36	BD(1)C6(C5) 6s(35.58%)p1.81(64.36%)d0.00(0.06%)	0.992445834	0.008076666 Hartree
37	BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.001238448	-0.099180889 Hartree
38	BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.995504215	-0.098638043 Hartree
39	BD(1)C5(H8) 5s(28.80%)p2.47(71.13%)d0.00(0.08%)	1.235762739	-0.111856202 Hartree
40	BD(1)H8(C5) 8s(100.00%)	0.759457096	0.108650751 Hartree
41	BD(1)C6(H7) 6s(28.93%)p2.45(70.99%)d0.00(0.08%)	1.235783872	-0.112519220 Hartree
42	BD(1)H7(C6) 7s(100.00%)	0.759672027	0.108497175 Hartree
43	BD(1)C9(C10) 9s(33.88%)p1.95(66.07%)d0.00(0.05%)	1.020372015	-0.009179029 Hartree
44	BD(1)C10(C9) 10s(35.29%)p1.83(64.65%)d0.00(0.07%)	0.975452782	0.012414894 Hartree
45	BD(2)C9(C10) 9s(0.01%)p1.00(99.96%)d0.00(0.03%)	0.998832058	-0.091729568 Hartree
46	BD(2)C10(C9) 10s(0.01%)p1.00(99.95%)d0.00(0.04%)	1.001179133	-0.098999404 Hartree
47	BD(1)C9(C14) 9s(33.88%)p1.95(66.07%)d0.00(0.05%)	1.020392281	-0.009070675 Hartree
48	BD(1)C14(C9) 14s(35.29%)p1.83(64.64%)d0.00(0.07%)	0.975407131	0.012464557 Hartree
49	BD(1)C10(C11) 10s(35.82%)p1.79(64.12%)d0.00(0.06%)	1.001646901	0.004034994 Hartree
50	BD(1)C11(C10) 11s(35.58%)p1.81(64.36%)d0.00(0.06%)	0.992438354	0.008078354 Hartree
51	BD(1)C10(H19) 10s(28.80%)p2.47(71.12%)d0.00(0.08%)	1.235756612	-0.111846758 Hartree
52	BD(1)H19(C10) 19s(100.00%)	0.759457096	0.108650751 Hartree
53	BD(1)C11(C12) 11s(35.41%)p1.82(64.52%)d0.00(0.06%)	0.999690784	0.002977915 Hartree
54	BD(1)C12(C11) 12s(35.38%)p1.82(64.55%)d0.00(0.06%)	0.996239582	0.005003077 Hartree
55	BD(2)C11(C12) 11s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.995500874	-0.098668583 Hartree
56	BD(2)C12(C11) 12s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.000886934	-0.099037901 Hartree
57	BD(1)C11(H18) 11s(28.93%)p2.45(71.00%)d0.00(0.08%)	1.235793177	-0.112524448 Hartree
58	BD(1)H18(C11) 18s(100.00%)	0.759672027	0.108497175 Hartree
59	BD(1)C12(C13) 12s(35.38%)p1.82(64.55%)d0.00(0.06%)	0.996229468	0.005009105 Hartree
60	BD(1)C13(C12) 13s(35.41%)p1.82(64.52%)d0.00(0.06%)	0.999691658	0.002978093 Hartree
61	BD(1)C12(H17) 12s(29.16%)p2.43(70.77%)d0.00(0.08%)	1.236038566	-0.113691250 Hartree
62	BD(1)H17(C12) 17s(100.00%)	0.760250761	0.107097582 Hartree
63	BD(1)C13(C14) 13s(35.58%)p1.81(64.36%)d0.00(0.06%)	0.992445834	0.008076666 Hartree
64	BD(1)C14(C13) 14s(35.82%)p1.79(64.12%)d0.00(0.06%)	1.001645993	0.004034182 Hartree
65	BD(2)C13(C14) 13s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.995504215	-0.098638043 Hartree
66	BD(2)C14(C13) 14s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.001238448	-0.099180889 Hartree
67	BD(1)C13(H16) 13s(28.93%)p2.45(70.99%)d0.00(0.08%)	1.235783872	-0.112519220 Hartree
68	BD(1)H16(C13) 16s(100.00%)	0.759672027	0.108497175 Hartree
69	BD(1)C14(H15) 14s(28.80%)p2.47(71.13%)d0.00(0.08%)	1.235762739	-0.111856202 Hartree
70	BD(1)H15(C14) 15s(100.00%)	0.759457096	0.108650751 Hartree
71	RY(1)C1 s(0.15%)p99.99(92.57%)d47.12(7.27%)	0.004828544	1.258412449 Hartree
72	RY(2)C1 s(0.00%)p1.00(98.64%)d0.01(1.36%)	0.001862531	0.725236507 Hartree
73	RY(3)C1 s(0.33%)p16.28(5.35%)d99.99(94.32%)	0.000629979	1.872242567 Hartree
74	RY(4)C1 s(0.02%)p99.99(85.45%)d99.99(14.53%)	0.000492678	0.778883885 Hartree
75	RY(5)C1 s(0.00%)p1.00(1.45%)d67.80(98.55%)	0.000113874	2.348240058 Hartree
76	RY(6)C1 s(96.54%)p0.00(0.04%)d0.04(3.42%)	0.000093344	1.213312791 Hartree
77	RY(7)C1 s(98.15%)p0.00(0.11%)d0.02(1.73%)	0.000035782	4.011514466 Hartree
78	RY(8)C1 s(1.29%)p5.50(7.11%)d70.85(91.60%)	0.000002556	2.171154138 Hartree
79	RY(9)C1 s(0.00%)p1.00(9.22%)d9.85(90.78%)	0.000000592	1.726534496 Hartree
80	RY(10)C1 s(3.58%)p0.06(0.23%)d26.87(96.19%)	0.000000149	2.345703877 Hartree
81	RY(1)C2 s(0.04%)p99.99(92.42%)d99.99(7.54%)	0.004555797	1.268002401 Hartree
82	RY(2)C2 s(0.03%)p99.99(98.52%)d42.64(1.44%)	0.002354190	0.721665370 Hartree
83	RY(3)C2 s(0.00%)p1.00(0.34%)d99.99(99.66%)	0.000655932	1.950321350 Hartree
84	RY(4)C2 s(1.54%)p57.53(88.47%)d6.50(9.99%)	0.000412754	0.719359964 Hartree
85	RY(5)C2 s(89.43%)p0.01(1.10%)d0.11(9.47%)	0.000136219	1.157728656 Hartree
86	RY(6)C2 s(7.96%)p0.17(1.37%)d11.39(90.67%)	0.000111620	2.265055073 Hartree
87	RY(7)C2 s(96.75%)p0.00(0.15%)d0.03(3.10%)	0.000042963	4.149061030 Hartree
88	RY(8)C2 s(2.36%)p3.15(7.43%)d38.23(90.21%)	0.000003311	2.218615192 Hartree
89	RY(9)C2 s(0.94%)p5.76(5.42%)d99.65(93.64%)	0.000001622	2.000813677 Hartree
90	RY(10)C2 s(1.03%)p4.78(4.94%)d91.05(94.03%)	0.000000184	2.031023194 Hartree
91	RY(1)C3 s(0.04%)p99.99(92.50%)d99.99(7.45%)	0.004260030	1.277255285 Hartree
92	RY(2)C3 s(0.91%)p99.99(95.88%)d3.55(3.22%)	0.001998637	0.821857170 Hartree
93	RY(3)C3 s(1.65%)p13.37(22.10%)d46.14(76.25%)	0.000659320	1.641749001 Hartree
94	RY(4)C3 s(0.16%)p99.99(70.31%)d99.99(29.53%)	0.000467345	1.012583193 Hartree
95	RY(5)C3 s(92.48%)p0.02(2.05%)d0.06(5.47%)	0.000181576	1.151809308 Hartree
96	RY(6)C3 s(8.76%)p0.25(2.19%)d10.16(89.05%)	0.000090632	2.450308921 Hartree
97	RY(7)C3 s(82.96%)p0.01(1.21%)d0.19(15.84%)	0.000033946	3.752888085 Hartree
98	RY(8)C3 s(6.36%)p0.85(5.38%)d13.88(88.26%)	0.000024216	2.228651251 Hartree
99	RY(9)C3 s(5.62%)p1.46(8.20%)d15.33(86.17%)	0.000006008	2.048400055 Hartree
100	RY(10)C3 s(1.14%)p0.30(0.34%)d86.50(98.52%)	0.000001244	2.304520516 Hartree
101	RY(1)C4 s(1.97%)p46.59(91.84%)d3.14(6.19%)	0.005254442	1.306692601 Hartree
102	RY(2)C4 s(0.00%)p1.00(96.07%)d0.04(3.93%)	0.004460726	1.028805778 Hartree
103	RY(3)C4 s(0.00%)p1.00(80.45%)d0.24(19.55%)	0.001010867	1.081154773 Hartree
104	RY(4)C4 s(0.08%)p7.25(0.57%)d99.99(99.35%)	0.000667605	1.946424161 Hartree
105	RY(5)C4 s(0.00%)p1.00(19.04%)d4.25(80.96%)	0.000397404	1.888824183 Hartree
106	RY(6)C4 s(97.27%)p0.01(1.36%)d0.01(1.37%)	0.000222767	1.280116628 Hartree
107	RY(7)C4 s(0.00%)p1.00(3.94%)d24.39(96.06%)	0.000101630	2.247949387 Hartree
108	RY(8)C4 s(85.42%)p0.02(1.72%)d0.15(12.86%)	0.000064825	3.788747744 Hartree
109	RY(9)C4 s(14.40%)p0.35(5.01%)d5.59(80.58%)	0.000022802	2.606234360 Hartree
110	RY(10)C4 s(0.91%)p0.12(0.11%)d99.99(98.98%)	0.000004821	2.339109968 Hartree
111	RY(1)C5 s(0.04%)p99.99(92.50%)d99.99(7.46%)	0.004259961	1.277272756 Hartree
112	RY(2)C5 s(0.89%)p99.99(95.84%)d3.66(3.27%)	0.002003543	0.822532183 Hartree
113	RY(3)C5 s(1.14%)p2.45(2.79%)d84.32(96.07%)	0.000605819	1.908140402 Hartree
114	RY(4)C5 s(0.79%)p99.99(89.59%)d12.25(9.63%)	0.000497143	0.745847452 Hartree
115	RY(5)C5 s(92.39%)p0.02(2.14%)d0.06(5.47%)	0.000181561	1.151107421 Hartree
116	RY(6)C5 s(8.75%)p0.25(2.18%)d10.17(89.06%)	0.000090637	2.450382181 Hartree
117	RY(7)C5 s(82.95%)p0.01(1.21%)d0.19(15.84%)	0.000033944	3.752852909 Hartree
118	RY(8)C5 s(6.38%)p0.84(5.37%)d13.84(88.25%)	0.000024212	2.229167489 Hartree
119	RY(9)C5 s(5.62%)p1.46(8.19%)d15.35(86.19%)	0.000006006	2.048339111 Hartree
120	RY(10)C5 s(1.14%)p0.30(0.34%)d86.50(98.52%)	0.000001244	2.304522960 Hartree
121	RY(1)C6 s(0.04%)p99.99(92.42%)d99.99(7.54%)	0.004555617	1.268027755 Hartree
122	RY(2)C6 s(0.03%)p99.99(98.52%)d41.90(1.45%)	0.002354541	0.721729284 Hartree
123	RY(3)C6 s(0.03%)p99.99(2.93%)d99.99(97.04%)	0.000658242	1.914527129 Hartree
124	RY(4)C6 s(1.49%)p57.55(85.91%)d8.44(12.59%)	0.000407842	0.754893889 Hartree
125	RY(5)C6 s(89.46%)p0.01(1.09%)d0.11(9.45%)	0.000136265	1.157687429 Hartree
126	RY(6)C6 s(7.95%)p0.17(1.37%)d11.41(90.68%)	0.000111620	2.265207488 Hartree
127	RY(7)C6 s(96.74%)p0.00(0.15%)d0.03(3.10%)	0.000042959	4.148966272 Hartree
128	RY(8)C6 s(2.36%)p3.15(7.43%)d38.22(90.21%)	0.000003311	2.218657660 Hartree
129	RY(9)C6 s(0.94%)p5.75(5.40%)d99.72(93.66%)	0.000001621	2.000941280 Hartree
130	RY(10)C6 s(1.03%)p4.78(4.94%)d91.07(94.03%)	0.000000184	2.030973463 Hartree
131	RY(1)H7 s(100.00%)	0.000825092	0.581129616 Hartree
132	RY(1)H8 s(100.00%)	0.000999271	0.615306875 Hartree
133	RY(1)C9 s(1.97%)p46.59(91.84%)d3.14(6.19%)	0.005254442	1.306692601 Hartree
134	RY(2)C9 s(0.00%)p1.00(96.07%)d0.04(3.93%)	0.004460726	1.028805778 Hartree
135	RY(3)C9 s(0.00%)p1.00(80.45%)d0.24(19.55%)	0.001010867	1.081154773 Hartree
136	RY(4)C9 s(0.08%)p7.25(0.57%)d99.99(99.35%)	0.000667605	1.946424161 Hartree
137	RY(5)C9 s(0.00%)p1.00(19.04%)d4.25(80.96%)	0.000397404	1.888824183 Hartree
138	RY(6)C9 s(97.27%)p0.01(1.36%)d0.01(1.37%)	0.000222767	1.280116628 Hartree
139	RY(7)C9 s(0.00%)p1.00(3.94%)d24.39(96.06%)	0.000101630	2.247949387 Hartree
140	RY(8)C9 s(85.42%)p0.02(1.72%)d0.15(12.86%)	0.000064825	3.788747743 Hartree
141	RY(9)C9 s(14.40%)p0.35(5.01%)d5.59(80.58%)	0.000022802	2.606234360 Hartree
142	RY(10)C9 s(0.91%)p0.12(0.11%)d99.99(98.98%)	0.000004821	2.339109968 Hartree
143	RY(1)C10 s(0.04%)p99.99(92.50%)d99.99(7.45%)	0.004260030	1.277255285 Hartree
144	RY(2)C10 s(0.91%)p99.99(95.88%)d3.55(3.22%)	0.001998637	0.821857170 Hartree
145	RY(3)C10 s(1.65%)p13.37(22.10%)d46.14(76.25%)	0.000659320	1.641749001 Hartree
146	RY(4)C10 s(0.16%)p99.99(70.31%)d99.99(29.53%)	0.000467345	1.012583193 Hartree
147	RY(5)C10 s(92.48%)p0.02(2.05%)d0.06(5.47%)	0.000181576	1.151809309 Hartree
148	RY(6)C10 s(8.76%)p0.25(2.19%)d10.16(89.05%)	0.000090632	2.450308921 Hartree
149	RY(7)C10 s(82.96%)p0.01(1.21%)d0.19(15.84%)	0.000033946	3.752888087 Hartree
150	RY(8)C10 s(6.36%)p0.85(5.38%)d13.88(88.26%)	0.000024216	2.228651249 Hartree
151	RY(9)C10 s(5.62%)p1.46(8.20%)d15.33(86.17%)	0.000006008	2.048400054 Hartree
152	RY(10)C10 s(1.14%)p0.30(0.34%)d86.50(98.52%)	0.000001244	2.304520516 Hartree
153	RY(1)C11 s(0.04%)p99.99(92.42%)d99.99(7.54%)	0.004555797	1.268002401 Hartree
154	RY(2)C11 s(0.03%)p99.99(98.52%)d42.64(1.44%)	0.002354190	0.721665370 Hartree
155	RY(3)C11 s(0.00%)p1.00(0.34%)d99.99(99.66%)	0.000655932	1.950321350 Hartree
156	RY(4)C11 s(1.54%)p57.53(88.47%)d6.50(9.99%)	0.000412754	0.719359964 Hartree
157	RY(5)C11 s(89.43%)p0.01(1.10%)d0.11(9.47%)	0.000136219	1.157728655 Hartree
158	RY(6)C11 s(7.96%)p0.17(1.37%)d11.39(90.67%)	0.000111620	2.265055075 Hartree
159	RY(7)C11 s(96.75%)p0.00(0.15%)d0.03(3.10%)	0.000042963	4.149061031 Hartree
160	RY(8)C11 s(2.36%)p3.15(7.43%)d38.23(90.21%)	0.000003311	2.218615192 Hartree
161	RY(9)C11 s(0.94%)p5.76(5.42%)d99.65(93.64%)	0.000001622	2.000813685 Hartree
162	RY(10)C11 s(1.03%)p4.78(4.94%)d91.05(94.03%)	0.000000184	2.031023186 Hartree
163	RY(1)C12 s(0.15%)p99.99(92.57%)d47.12(7.27%)	0.004828544	1.258412449 Hartree
164	RY(2)C12 s(0.00%)p1.00(98.64%)d0.01(1.36%)	0.001862531	0.725236507 Hartree
165	RY(3)C12 s(0.33%)p16.28(5.35%)d99.99(94.32%)	0.000629979	1.872242567 Hartree
166	RY(4)C12 s(0.02%)p99.99(85.45%)d99.99(14.53%)	0.000492678	0.778883885 Hartree
167	RY(5)C12 s(0.00%)p1.00(1.45%)d67.80(98.55%)	0.000113874	2.348240058 Hartree
168	RY(6)C12 s(96.54%)p0.00(0.04%)d0.04(3.42%)	0.000093344	1.213312792 Hartree
169	RY(7)C12 s(98.15%)p0.00(0.11%)d0.02(1.73%)	0.000035782	4.011514465 Hartree
170	RY(8)C12 s(1.29%)p5.50(7.11%)d70.85(91.60%)	0.000002556	2.171154139 Hartree
171	RY(9)C12 s(0.00%)p1.00(9.22%)d9.85(90.78%)	0.000000592	1.726534496 Hartree
172	RY(10)C12 s(3.58%)p0.06(0.23%)d26.87(96.19%)	0.000000149	2.345703875 Hartree
173	RY(1)C13 s(0.04%)p99.99(92.42%)d99.99(7.54%)	0.004555617	1.268027755 Hartree
174	RY(2)C13 s(0.03%)p99.99(98.52%)d41.90(1.45%)	0.002354541	0.721729284 Hartree
175	RY(3)C13 s(0.03%)p99.99(2.93%)d99.99(97.04%)	0.000658242	1.914527129 Hartree
176	RY(4)C13 s(1.49%)p57.55(85.91%)d8.44(12.59%)	0.000407842	0.754893889 Hartree
177	RY(5)C13 s(89.46%)p0.01(1.09%)d0.11(9.45%)	0.000136265	1.157687429 Hartree
178	RY(6)C13 s(7.95%)p0.17(1.37%)d11.41(90.68%)	0.000111620	2.265207487 Hartree
179	RY(7)C13 s(96.74%)p0.00(0.15%)d0.03(3.10%)	0.000042959	4.148966272 Hartree
180	RY(8)C13 s(2.36%)p3.15(7.43%)d38.22(90.21%)	0.000003311	2.218657659 Hartree
181	RY(9)C13 s(0.94%)p5.75(5.40%)d99.72(93.66%)	0.000001621	2.000941278 Hartree
182	RY(10)C13 s(1.03%)p4.78(4.94%)d91.07(94.03%)	0.000000184	2.030973465 Hartree
183	RY(1)C14 s(0.04%)p99.99(92.50%)d99.99(7.46%)	0.004259961	1.277272756 Hartree
184	RY(2)C14 s(0.89%)p99.99(95.84%)d3.66(3.27%)	0.002003543	0.822532183 Hartree
185	RY(3)C14 s(1.14%)p2.45(2.79%)d84.32(96.07%)	0.000605819	1.908140402 Hartree
186	RY(4)C14 s(0.79%)p99.99(89.59%)d12.25(9.63%)	0.000497143	0.745847452 Hartree
187	RY(5)C14 s(92.39%)p0.02(2.14%)d0.06(5.47%)	0.000181561	1.151107421 Hartree
188	RY(6)C14 s(8.75%)p0.25(2.18%)d10.17(89.06%)	0.000090637	2.450382180 Hartree
189	RY(7)C14 s(82.95%)p0.01(1.21%)d0.19(15.84%)	0.000033944	3.752852911 Hartree
190	RY(8)C14 s(6.38%)p0.84(5.37%)d13.84(88.25%)	0.000024212	2.229167488 Hartree
191	RY(9)C14 s(5.62%)p1.46(8.19%)d15.35(86.19%)	0.000006006	2.048339110 Hartree
192	RY(10)C14 s(1.14%)p0.30(0.34%)d86.50(98.52%)	0.000001244	2.304522960 Hartree
193	RY(1)H15 s(100.00%)	0.000999271	0.615306875 Hartree
194	RY(1)H16 s(100.00%)	0.000825092	0.581129616 Hartree
195	RY(1)H17 s(100.00%)	0.000790497	0.583410729 Hartree
196	RY(1)H18 s(100.00%)	0.000825092	0.581129616 Hartree
197	RY(1)H19 s(100.00%)	0.000999271	0.615306875 Hartree
198	RY(1)H20 s(100.00%)	0.000999271	0.615306875 Hartree
199	RY(1)H21 s(100.00%)	0.000825092	0.581129616 Hartree
200	RY(1)H22 s(100.00%)	0.000790497	0.583410729 Hartree

Natural Bond Orbitals

Display Range		- / 200
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999997905	-10.188281616 Hartree
2	CR(1)C2	2	1.999997899	-10.188843944 Hartree
3	CR(1)C3	3	1.999997893	-10.187665165 Hartree
4	CR(1)C4	4	1.999997926	-10.197219819 Hartree
5	CR(1)C5	5	1.999997893	-10.187665165 Hartree
6	CR(1)C6	6	1.999997899	-10.188843944 Hartree
7	CR(1)C9	7	1.999997926	-10.197219819 Hartree
8	CR(1)C10	8	1.999997893	-10.187665165 Hartree
9	CR(1)C11	9	1.999997899	-10.188843944 Hartree
10	CR(1)C12	10	1.999997905	-10.188281616 Hartree
11	CR(1)C13	11	1.999997899	-10.188843944 Hartree
12	CR(1)C14	12	1.999997893	-10.187665165 Hartree
13	BD(1)C1-C2	13, 14	1.981021934	-0.577995031 Hartree
14	BD(2)C1-C2	15, 16	1.659390376	-0.239039939 Hartree
15	BD(1)C1-C6	17, 18	1.981016981	-0.577995105 Hartree
16	BD(1)C1-H22	19, 20	1.984006816	-0.481416683 Hartree
17	BD(1)C2-C3	21, 22	1.980071412	-0.578329752 Hartree
18	BD(1)C2-H21	23, 24	1.983307934	-0.480485788 Hartree
19	BD(1)C3-C4	25, 26	1.973856752	-0.572861488 Hartree
20	BD(2)C3-C4	27, 28	1.637958675	-0.235359338 Hartree
21	BD(1)C3-H20	29, 30	1.982431006	-0.478772182 Hartree
22	BD(1)C4-C5	31, 32	1.973810531	-0.572953775 Hartree
23	BD(1)C4-C9	33, 34	1.972913211	-0.543262531 Hartree
24	BD(1)C5-C6	35, 36	1.980075429	-0.578328897 Hartree
25	BD(2)C5-C6	37, 38	1.672190467	-0.240018991 Hartree
26	BD(1)C5-H8	39, 40	1.982436177	-0.478770419 Hartree
27	BD(1)C6-H7	41, 42	1.983301744	-0.480483707 Hartree
28	BD(1)C9-C10	43, 44	1.973856752	-0.572861488 Hartree
29	BD(2)C9-C10	45, 46	1.637958675	-0.235359338 Hartree
30	BD(1)C9-C14	47, 48	1.973810531	-0.572953775 Hartree
31	BD(1)C10-C11	49, 50	1.980071412	-0.578329752 Hartree
32	BD(1)C10-H19	51, 52	1.982431006	-0.478772182 Hartree
33	BD(1)C11-C12	53, 54	1.981021934	-0.577995031 Hartree
34	BD(2)C11-C12	55, 56	1.659390376	-0.239039939 Hartree
35	BD(1)C11-H18	57, 58	1.983307934	-0.480485788 Hartree
36	BD(1)C12-C13	59, 60	1.981016981	-0.577995105 Hartree
37	BD(1)C12-H17	61, 62	1.984006816	-0.481416683 Hartree
38	BD(1)C13-C14	63, 64	1.980075429	-0.578328897 Hartree
39	BD(2)C13-C14	65, 66	1.672190467	-0.240018991 Hartree
40	BD(1)C13-H16	67, 68	1.983301744	-0.480483707 Hartree
41	BD(1)C14-H15	69, 70	1.982436177	-0.478770419 Hartree
42	BD*(1)C1-C2		0.014908432	0.585976024 Hartree
43	BD*(2)C1-C2		0.336997432	0.041333455 Hartree
44	BD*(1)C1-C6		0.014904146	0.585982303 Hartree
45	BD*(1)C1-H22		0.012282510	0.474823015 Hartree
46	BD*(1)C2-C3		0.014013843	0.590443100 Hartree
47	BD*(1)C2-H21		0.012157270	0.476458515 Hartree
48	BD*(1)C3-C4		0.021968045	0.576097353 Hartree
49	BD*(2)C3-C4		0.362052516	0.044630366 Hartree
50	BD*(1)C3-H20		0.012782703	0.475576175 Hartree
51	BD*(1)C4-C5		0.021988882	0.576347657 Hartree
52	BD*(1)C4-C9		0.028873198	0.482366059 Hartree
53	BD*(1)C5-C6		0.014016398	0.590439745 Hartree
54	BD*(2)C5-C6		0.324552196	0.042200058 Hartree
55	BD*(1)C5-H8		0.012783659	0.475564968 Hartree
56	BD*(1)C6-H7		0.012154155	0.476461662 Hartree
57	BD*(1)C9-C10		0.021968045	0.576097353 Hartree
58	BD*(2)C9-C10		0.362052516	0.044630366 Hartree
59	BD*(1)C9-C14		0.021988882	0.576347657 Hartree
60	BD*(1)C10-C11		0.014013843	0.590443100 Hartree
61	BD*(1)C10-H19		0.012782703	0.475576175 Hartree
62	BD*(1)C11-C12		0.014908432	0.585976024 Hartree
63	BD*(2)C11-C12		0.336997432	0.041333455 Hartree
64	BD*(1)C11-H18		0.012157270	0.476458515 Hartree
65	BD*(1)C12-C13		0.014904146	0.585982303 Hartree
66	BD*(1)C12-H17		0.012282510	0.474823015 Hartree
67	BD*(1)C13-C14		0.014016398	0.590439745 Hartree
68	BD*(2)C13-C14		0.324552196	0.042200058 Hartree
69	BD*(1)C13-H16		0.012154155	0.476461662 Hartree
70	BD*(1)C14-H15		0.012783659	0.475564968 Hartree
71	RY(1)C1	71	0.004828544	1.258412449 Hartree
72	RY(2)C1	72	0.001862531	0.725236507 Hartree
73	RY(3)C1	73	0.000629979	1.872242567 Hartree
74	RY(4)C1	74	0.000492678	0.778883885 Hartree
75	RY(5)C1	75	0.000113874	2.348240058 Hartree
76	RY(6)C1	76	0.000093344	1.213312791 Hartree
77	RY(7)C1	77	0.000035782	4.011514466 Hartree
78	RY(8)C1	78	0.000002556	2.171154138 Hartree
79	RY(9)C1	79	0.000000592	1.726534496 Hartree
80	RY(10)C1	80	0.000000149	2.345703877 Hartree
81	RY(1)C2	81	0.004555797	1.268002401 Hartree
82	RY(2)C2	82	0.002354190	0.721665370 Hartree
83	RY(3)C2	83	0.000655932	1.950321350 Hartree
84	RY(4)C2	84	0.000412754	0.719359964 Hartree
85	RY(5)C2	85	0.000136219	1.157728656 Hartree
86	RY(6)C2	86	0.000111620	2.265055073 Hartree
87	RY(7)C2	87	0.000042963	4.149061030 Hartree
88	RY(8)C2	88	0.000003311	2.218615192 Hartree
89	RY(9)C2	89	0.000001622	2.000813677 Hartree
90	RY(10)C2	90	0.000000184	2.031023194 Hartree
91	RY(1)C3	91	0.004260030	1.277255285 Hartree
92	RY(2)C3	92	0.001998637	0.821857170 Hartree
93	RY(3)C3	93	0.000659320	1.641749001 Hartree
94	RY(4)C3	94	0.000467345	1.012583193 Hartree
95	RY(5)C3	95	0.000181576	1.151809308 Hartree
96	RY(6)C3	96	0.000090632	2.450308921 Hartree
97	RY(7)C3	97	0.000033946	3.752888085 Hartree
98	RY(8)C3	98	0.000024216	2.228651251 Hartree
99	RY(9)C3	99	0.000006008	2.048400055 Hartree
100	RY(10)C3	100	0.000001244	2.304520516 Hartree
101	RY(1)C4	101	0.005254442	1.306692601 Hartree
102	RY(2)C4	102	0.004460726	1.028805778 Hartree
103	RY(3)C4	103	0.001010867	1.081154773 Hartree
104	RY(4)C4	104	0.000667605	1.946424161 Hartree
105	RY(5)C4	105	0.000397404	1.888824183 Hartree
106	RY(6)C4	106	0.000222767	1.280116628 Hartree
107	RY(7)C4	107	0.000101630	2.247949387 Hartree
108	RY(8)C4	108	0.000064825	3.788747744 Hartree
109	RY(9)C4	109	0.000022802	2.606234360 Hartree
110	RY(10)C4	110	0.000004821	2.339109968 Hartree
111	RY(1)C5	111	0.004259961	1.277272756 Hartree
112	RY(2)C5	112	0.002003543	0.822532183 Hartree
113	RY(3)C5	113	0.000605819	1.908140402 Hartree
114	RY(4)C5	114	0.000497143	0.745847452 Hartree
115	RY(5)C5	115	0.000181561	1.151107421 Hartree
116	RY(6)C5	116	0.000090637	2.450382181 Hartree
117	RY(7)C5	117	0.000033944	3.752852909 Hartree
118	RY(8)C5	118	0.000024212	2.229167489 Hartree
119	RY(9)C5	119	0.000006006	2.048339111 Hartree
120	RY(10)C5	120	0.000001244	2.304522960 Hartree
121	RY(1)C6	121	0.004555617	1.268027755 Hartree
122	RY(2)C6	122	0.002354541	0.721729284 Hartree
123	RY(3)C6	123	0.000658242	1.914527129 Hartree
124	RY(4)C6	124	0.000407842	0.754893889 Hartree
125	RY(5)C6	125	0.000136265	1.157687429 Hartree
126	RY(6)C6	126	0.000111620	2.265207488 Hartree
127	RY(7)C6	127	0.000042959	4.148966272 Hartree
128	RY(8)C6	128	0.000003311	2.218657660 Hartree
129	RY(9)C6	129	0.000001621	2.000941280 Hartree
130	RY(10)C6	130	0.000000184	2.030973463 Hartree
131	RY(1)H7	131	0.000825092	0.581129616 Hartree
132	RY(1)H8	132	0.000999271	0.615306875 Hartree
133	RY(1)C9	133	0.005254442	1.306692601 Hartree
134	RY(2)C9	134	0.004460726	1.028805778 Hartree
135	RY(3)C9	135	0.001010867	1.081154773 Hartree
136	RY(4)C9	136	0.000667605	1.946424161 Hartree
137	RY(5)C9	137	0.000397404	1.888824183 Hartree
138	RY(6)C9	138	0.000222767	1.280116628 Hartree
139	RY(7)C9	139	0.000101630	2.247949387 Hartree
140	RY(8)C9	140	0.000064825	3.788747743 Hartree
141	RY(9)C9	141	0.000022802	2.606234360 Hartree
142	RY(10)C9	142	0.000004821	2.339109968 Hartree
143	RY(1)C10	143	0.004260030	1.277255285 Hartree
144	RY(2)C10	144	0.001998637	0.821857170 Hartree
145	RY(3)C10	145	0.000659320	1.641749001 Hartree
146	RY(4)C10	146	0.000467345	1.012583193 Hartree
147	RY(5)C10	147	0.000181576	1.151809309 Hartree
148	RY(6)C10	148	0.000090632	2.450308921 Hartree
149	RY(7)C10	149	0.000033946	3.752888087 Hartree
150	RY(8)C10	150	0.000024216	2.228651249 Hartree
151	RY(9)C10	151	0.000006008	2.048400054 Hartree
152	RY(10)C10	152	0.000001244	2.304520516 Hartree
153	RY(1)C11	153	0.004555797	1.268002401 Hartree
154	RY(2)C11	154	0.002354190	0.721665370 Hartree
155	RY(3)C11	155	0.000655932	1.950321350 Hartree
156	RY(4)C11	156	0.000412754	0.719359964 Hartree
157	RY(5)C11	157	0.000136219	1.157728655 Hartree
158	RY(6)C11	158	0.000111620	2.265055075 Hartree
159	RY(7)C11	159	0.000042963	4.149061031 Hartree
160	RY(8)C11	160	0.000003311	2.218615192 Hartree
161	RY(9)C11	161	0.000001622	2.000813685 Hartree
162	RY(10)C11	162	0.000000184	2.031023186 Hartree
163	RY(1)C12	163	0.004828544	1.258412449 Hartree
164	RY(2)C12	164	0.001862531	0.725236507 Hartree
165	RY(3)C12	165	0.000629979	1.872242567 Hartree
166	RY(4)C12	166	0.000492678	0.778883885 Hartree
167	RY(5)C12	167	0.000113874	2.348240058 Hartree
168	RY(6)C12	168	0.000093344	1.213312792 Hartree
169	RY(7)C12	169	0.000035782	4.011514465 Hartree
170	RY(8)C12	170	0.000002556	2.171154139 Hartree
171	RY(9)C12	171	0.000000592	1.726534496 Hartree
172	RY(10)C12	172	0.000000149	2.345703875 Hartree
173	RY(1)C13	173	0.004555617	1.268027755 Hartree
174	RY(2)C13	174	0.002354541	0.721729284 Hartree
175	RY(3)C13	175	0.000658242	1.914527129 Hartree
176	RY(4)C13	176	0.000407842	0.754893889 Hartree
177	RY(5)C13	177	0.000136265	1.157687429 Hartree
178	RY(6)C13	178	0.000111620	2.265207487 Hartree
179	RY(7)C13	179	0.000042959	4.148966272 Hartree
180	RY(8)C13	180	0.000003311	2.218657659 Hartree
181	RY(9)C13	181	0.000001621	2.000941278 Hartree
182	RY(10)C13	182	0.000000184	2.030973465 Hartree
183	RY(1)C14	183	0.004259961	1.277272756 Hartree
184	RY(2)C14	184	0.002003543	0.822532183 Hartree
185	RY(3)C14	185	0.000605819	1.908140402 Hartree
186	RY(4)C14	186	0.000497143	0.745847452 Hartree
187	RY(5)C14	187	0.000181561	1.151107421 Hartree
188	RY(6)C14	188	0.000090637	2.450382180 Hartree
189	RY(7)C14	189	0.000033944	3.752852911 Hartree
190	RY(8)C14	190	0.000024212	2.229167488 Hartree
191	RY(9)C14	191	0.000006006	2.048339110 Hartree
192	RY(10)C14	192	0.000001244	2.304522960 Hartree
193	RY(1)H15	193	0.000999271	0.615306875 Hartree
194	RY(1)H16	194	0.000825092	0.581129616 Hartree
195	RY(1)H17	195	0.000790497	0.583410729 Hartree
196	RY(1)H18	196	0.000825092	0.581129616 Hartree
197	RY(1)H19	197	0.000999271	0.615306875 Hartree
198	RY(1)H20	198	0.000999271	0.615306875 Hartree
199	RY(1)H21	199	0.000825092	0.581129616 Hartree
200	RY(1)H22	200	0.000790497	0.583410729 Hartree

Quote

"WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL

WebMO Job Summary

102928: C12H10 biphenyl, 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