WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₈H₈
Symmetry	C1
Basis	6-31G(d)
RM062X Energy	-309.4996851 Hartree
Dipole Moment	0.1341 Debye
Server	batch (202894)
CPU time	135.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	5.1801234	0.17279031749
b	1.5507034	0.05172589765
c	1.1971217	0.03993168167

Partial Charges

Atom	Symbol	Charge
1	C	-0.161903
2	C	-0.163127
3	C	-0.164133
4	C	-0.195606
5	C	0.109155
6	C	-0.210842
7	H	0.160454
8	C	-0.126794
9	C	-0.383140
10	H	0.166684
11	H	0.161450
12	H	0.156991
13	H	0.159360
14	H	0.163796
15	H	0.163510
16	H	0.164146

Molecular Orbitals

Display Range		- / 136
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.55698 Hartree
2	-	2	-10.55251 Hartree
3	-	2	-10.54984 Hartree
4	-	2	-10.54953 Hartree
5	-	2	-10.54894 Hartree
6	-	2	-10.54862 Hartree
7	-	2	-10.54843 Hartree
8	-	2	-10.54229 Hartree
9	-	2	-0.96068 Hartree
10	-	2	-0.88544 Hartree
11	-	2	-0.83921 Hartree
12	-	2	-0.81549 Hartree
13	-	2	-0.70394 Hartree
14	-	2	-0.68344 Hartree
15	-	2	-0.63472 Hartree
16	-	2	-0.58595 Hartree
17	-	2	-0.54108 Hartree
18	-	2	-0.52012 Hartree
19	-	2	-0.50277 Hartree
20	-	2	-0.48278 Hartree
21	-	2	-0.47246 Hartree
22	-	2	-0.44040 Hartree
23	-	2	-0.43016 Hartree
24	-	2	-0.39740 Hartree
25	-	2	-0.39257 Hartree
26	-	2	-0.35620 Hartree
27	-	2	-0.30202 Hartree
28	-	2	-0.27280 Hartree
29	-	0	0.00567 Hartree
30	-	0	0.03811 Hartree
31	-	0	0.10451 Hartree
32	-	0	0.13884 Hartree
33	-	0	0.15934 Hartree
34	-	0	0.17106 Hartree
35	-	0	0.20694 Hartree
36	-	0	0.21200 Hartree
37	-	0	0.22855 Hartree
38	-	0	0.23252 Hartree
39	-	0	0.25633 Hartree
40	-	0	0.27168 Hartree
41	-	0	0.31599 Hartree
42	-	0	0.34224 Hartree
43	-	0	0.34885 Hartree
44	-	0	0.38094 Hartree
45	-	0	0.40246 Hartree
46	-	0	0.46084 Hartree
47	-	0	0.48985 Hartree
48	-	0	0.56750 Hartree
49	-	0	0.57694 Hartree
50	-	0	0.59947 Hartree
51	-	0	0.60260 Hartree
52	-	0	0.61932 Hartree
53	-	0	0.62403 Hartree
54	-	0	0.63977 Hartree
55	-	0	0.64981 Hartree
56	-	0	0.65442 Hartree
57	-	0	0.66553 Hartree
58	-	0	0.67210 Hartree
59	-	0	0.67369 Hartree
60	-	0	0.68201 Hartree
61	-	0	0.71202 Hartree
62	-	0	0.73862 Hartree
63	-	0	0.75173 Hartree
64	-	0	0.77606 Hartree
65	-	0	0.82903 Hartree
66	-	0	0.88901 Hartree
67	-	0	0.90126 Hartree
68	-	0	0.90952 Hartree
69	-	0	0.91853 Hartree
70	-	0	0.94588 Hartree
71	-	0	0.94921 Hartree
72	-	0	0.97133 Hartree
73	-	0	0.99843 Hartree
74	-	0	1.00154 Hartree
75	-	0	1.02329 Hartree
76	-	0	1.03386 Hartree
77	-	0	1.06760 Hartree
78	-	0	1.08132 Hartree
79	-	0	1.11070 Hartree
80	-	0	1.16933 Hartree
81	-	0	1.20477 Hartree
82	-	0	1.21756 Hartree
83	-	0	1.26684 Hartree
84	-	0	1.30469 Hartree
85	-	0	1.31325 Hartree
86	-	0	1.36993 Hartree
87	-	0	1.47791 Hartree
88	-	0	1.48591 Hartree
89	-	0	1.48950 Hartree
90	-	0	1.52884 Hartree
91	-	0	1.54825 Hartree
92	-	0	1.55588 Hartree
93	-	0	1.56489 Hartree
94	-	0	1.57426 Hartree
95	-	0	1.73014 Hartree
96	-	0	1.78886 Hartree
97	-	0	1.83804 Hartree
98	-	0	1.86279 Hartree
99	-	0	1.93166 Hartree
100	-	0	1.96606 Hartree
101	-	0	1.99433 Hartree
102	-	0	2.03315 Hartree
103	-	0	2.04543 Hartree
104	-	0	2.05524 Hartree
105	-	0	2.10163 Hartree
106	-	0	2.16530 Hartree
107	-	0	2.18096 Hartree
108	-	0	2.19296 Hartree
109	-	0	2.21327 Hartree
110	-	0	2.24086 Hartree
111	-	0	2.27792 Hartree
112	-	0	2.31184 Hartree
113	-	0	2.34514 Hartree
114	-	0	2.36640 Hartree
115	-	0	2.41913 Hartree
116	-	0	2.52028 Hartree
117	-	0	2.58728 Hartree
118	-	0	2.62131 Hartree
119	-	0	2.65226 Hartree
120	-	0	2.67224 Hartree
121	-	0	2.69811 Hartree
122	-	0	2.77329 Hartree
123	-	0	2.78374 Hartree
124	-	0	2.80042 Hartree
125	-	0	2.89377 Hartree
126	-	0	2.97519 Hartree
127	-	0	3.16700 Hartree
128	-	0	3.43752 Hartree
129	-	0	4.10943 Hartree
130	-	0	4.13109 Hartree
131	-	0	4.14975 Hartree
132	-	0	4.18070 Hartree
133	-	0	4.27912 Hartree
134	-	0	4.36174 Hartree
135	-	0	4.46116 Hartree
136	-	0	4.74276 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.23922
2	C	-0.24183
3	C	-0.23807
4	C	-0.21875
5	C	-0.07933
6	C	-0.22184
7	H	0.24046
8	C	-0.23569
9	C	-0.41862
10	H	0.22871
11	H	0.21495
12	H	0.23484
13	H	0.24002
14	H	0.24488
15	H	0.24439
16	H	0.24511

Natural Atomic Orbitals

Display Range		- / 136
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996859	-10.549121494 Hartree
2	C1 Val(2s)	0.963305461	-0.099869191 Hartree
3	C1 Ryd(3s)	0.000561915	1.375373426 Hartree
4	C1 Ryd(4s)	0.000037281	3.967407011 Hartree
5	C1 Val(2p)	1.118404810	-0.019660397 Hartree
6	C1 Ryd(3p)	0.004614644	0.912254462 Hartree
7	C1 Val(2p)	1.146710803	-0.030967836 Hartree
8	C1 Ryd(3p)	0.004888315	1.001995300 Hartree
9	C1 Val(2p)	0.996865559	-0.103626499 Hartree
10	C1 Ryd(3p)	0.000633682	0.678664282 Hartree
11	C1 Ryd(3d)	0.000915905	2.399421920 Hartree
12	C1 Ryd(3d)	0.000470083	1.935786398 Hartree
13	C1 Ryd(3d)	0.000441143	1.908500234 Hartree
14	C1 Ryd(3d)	0.000690916	2.422277850 Hartree
15	C1 Ryd(3d)	0.000681673	2.284686706 Hartree
16	C2 Cor(1s)	1.999996878	-10.549005378 Hartree
17	C2 Val(2s)	0.966061579	-0.102270080 Hartree
18	C2 Ryd(3s)	0.000497549	1.369239202 Hartree
19	C2 Ryd(4s)	0.000034581	3.970901974 Hartree
20	C2 Val(2p)	1.197737249	-0.049131334 Hartree
21	C2 Ryd(3p)	0.005003318	1.152810379 Hartree
22	C2 Val(2p)	1.065392778	-0.001700621 Hartree
23	C2 Ryd(3p)	0.004123336	0.753369402 Hartree
24	C2 Val(2p)	0.998989914	-0.103910896 Hartree
25	C2 Ryd(3p)	0.000796314	0.679180251 Hartree
26	C2 Ryd(3d)	0.000715093	2.418103453 Hartree
27	C2 Ryd(3d)	0.000370226	1.855720244 Hartree
28	C2 Ryd(3d)	0.000519679	1.986577697 Hartree
29	C2 Ryd(3d)	0.000900928	2.398451880 Hartree
30	C2 Ryd(3d)	0.000687267	2.276267240 Hartree
31	C3 Cor(1s)	1.999996867	-10.549411819 Hartree
32	C3 Val(2s)	0.963562030	-0.100262851 Hartree
33	C3 Ryd(3s)	0.000588956	1.352138304 Hartree
34	C3 Ryd(4s)	0.000038805	3.990011408 Hartree
35	C3 Val(2p)	1.077464375	-0.004469721 Hartree
36	C3 Ryd(3p)	0.004336602	0.790361201 Hartree
37	C3 Val(2p)	1.187087087	-0.046170604 Hartree
38	C3 Ryd(3p)	0.005181749	1.125513664 Hartree
39	C3 Val(2p)	0.995987401	-0.103584005 Hartree
40	C3 Ryd(3p)	0.000613284	0.678717726 Hartree
41	C3 Ryd(3d)	0.000777857	2.410745598 Hartree
42	C3 Ryd(3d)	0.000549834	1.981007102 Hartree
43	C3 Ryd(3d)	0.000374312	1.865251074 Hartree
44	C3 Ryd(3d)	0.000830950	2.411454300 Hartree
45	C3 Ryd(3d)	0.000680745	2.280619182 Hartree
46	C4 Cor(1s)	1.999996891	-10.548747851 Hartree
47	C4 Val(2s)	0.951504574	-0.088388206 Hartree
48	C4 Ryd(3s)	0.000526110	1.354124473 Hartree
49	C4 Ryd(4s)	0.000047760	4.015729626 Hartree
50	C4 Val(2p)	1.121663646	-0.023108150 Hartree
51	C4 Ryd(3p)	0.003853027	0.979486707 Hartree
52	C4 Val(2p)	1.138394208	-0.025417710 Hartree
53	C4 Ryd(3p)	0.004384496	1.008203419 Hartree
54	C4 Val(2p)	0.994740077	-0.103533304 Hartree
55	C4 Ryd(3p)	0.000514142	0.688182240 Hartree
56	C4 Ryd(3d)	0.000924184	2.412020355 Hartree
57	C4 Ryd(3d)	0.000472395	1.935717184 Hartree
58	C4 Ryd(3d)	0.000385258	1.916824311 Hartree
59	C4 Ryd(3d)	0.000670296	2.445661022 Hartree
60	C4 Ryd(3d)	0.000674010	2.299281109 Hartree
61	C5 Cor(1s)	1.999997042	-10.556900942 Hartree
62	C5 Val(2s)	0.884839508	-0.058243360 Hartree
63	C5 Ryd(3s)	0.000244308	1.081006211 Hartree
64	C5 Ryd(4s)	0.000059713	4.291359826 Hartree
65	C5 Val(2p)	1.078899543	-0.014645402 Hartree
66	C5 Ryd(3p)	0.004785356	1.230624967 Hartree
67	C5 Val(2p)	1.098271654	-0.013369943 Hartree
68	C5 Ryd(3p)	0.005058969	1.150442379 Hartree
69	C5 Val(2p)	1.003653820	-0.098063642 Hartree
70	C5 Ryd(3p)	0.000695553	0.751733519 Hartree
71	C5 Ryd(3d)	0.000648177	2.535618679 Hartree
72	C5 Ryd(3d)	0.000559074	1.962038311 Hartree
73	C5 Ryd(3d)	0.000534654	1.987017393 Hartree
74	C5 Ryd(3d)	0.000608415	2.484953112 Hartree
75	C5 Ryd(3d)	0.000479029	2.339355609 Hartree
76	C6 Cor(1s)	1.999996921	-10.548959378 Hartree
77	C6 Val(2s)	0.953667513	-0.091227906 Hartree
78	C6 Ryd(3s)	0.000527393	1.358407657 Hartree
79	C6 Ryd(4s)	0.000050752	4.007098504 Hartree
80	C6 Val(2p)	1.078179789	-0.005932778 Hartree
81	C6 Ryd(3p)	0.003526882	0.849068119 Hartree
82	C6 Val(2p)	1.179335940	-0.045125651 Hartree
83	C6 Ryd(3p)	0.004871101	1.122415405 Hartree
84	C6 Val(2p)	0.997929903	-0.104699888 Hartree
85	C6 Ryd(3p)	0.000616415	0.681061103 Hartree
86	C6 Ryd(3d)	0.000791487	2.406749952 Hartree
87	C6 Ryd(3d)	0.000508410	1.975750084 Hartree
88	C6 Ryd(3d)	0.000344154	1.871021278 Hartree
89	C6 Ryd(3d)	0.000809386	2.447137286 Hartree
90	C6 Ryd(3d)	0.000685702	2.293677955 Hartree
91	H7 Val(1s)	0.758617539	0.128802392 Hartree
92	H7 Ryd(2s)	0.000925343	0.639374799 Hartree
93	C8 Cor(1s)	1.999996985	-10.552466631 Hartree
94	C8 Val(2s)	0.967709031	-0.107414034 Hartree
95	C8 Ryd(3s)	0.001316913	1.141879165 Hartree
96	C8 Ryd(4s)	0.000039544	4.142144529 Hartree
97	C8 Val(2p)	1.055416567	0.001683489 Hartree
98	C8 Ryd(3p)	0.003977415	0.788181572 Hartree
99	C8 Val(2p)	1.193718996	-0.057114160 Hartree
100	C8 Ryd(3p)	0.005261456	1.105925175 Hartree
101	C8 Val(2p)	1.004131177	-0.102678945 Hartree
102	C8 Ryd(3p)	0.000760429	0.688798872 Hartree
103	C8 Ryd(3d)	0.000688971	2.425468567 Hartree
104	C8 Ryd(3d)	0.000609016	2.006149888 Hartree
105	C8 Ryd(3d)	0.000454528	1.912028361 Hartree
106	C8 Ryd(3d)	0.000953939	2.394839712 Hartree
107	C8 Ryd(3d)	0.000655120	2.219612959 Hartree
108	C9 Cor(1s)	1.999997152	-10.542287410 Hartree
109	C9 Val(2s)	1.054587791	-0.151747377 Hartree
110	C9 Ryd(3s)	0.000781683	1.248872305 Hartree
111	C9 Ryd(4s)	0.000014311	3.915226329 Hartree
112	C9 Val(2p)	1.171543480	-0.034680859 Hartree
113	C9 Ryd(3p)	0.002898138	0.801047459 Hartree
114	C9 Val(2p)	1.167963935	-0.040155151 Hartree
115	C9 Ryd(3p)	0.003014655	0.811691231 Hartree
116	C9 Val(2p)	1.012738346	-0.109087952 Hartree
117	C9 Ryd(3p)	0.001324946	0.648436114 Hartree
118	C9 Ryd(3d)	0.000895055	2.309736505 Hartree
119	C9 Ryd(3d)	0.000444374	1.886797906 Hartree
120	C9 Ryd(3d)	0.000441358	1.902098932 Hartree
121	C9 Ryd(3d)	0.001128595	2.299801051 Hartree
122	C9 Ryd(3d)	0.000843352	2.122924654 Hartree
123	H10 Val(1s)	0.770805534	0.126990064 Hartree
124	H10 Ryd(2s)	0.000482683	0.663208020 Hartree
125	H11 Val(1s)	0.784422546	0.116770827 Hartree
126	H11 Ryd(2s)	0.000624560	0.717846390 Hartree
127	H12 Val(1s)	0.764087904	0.124778311 Hartree
128	H12 Ryd(2s)	0.001073862	0.664059399 Hartree
129	H13 Val(1s)	0.759076021	0.130984000 Hartree
130	H13 Ryd(2s)	0.000900221	0.675287700 Hartree
131	H14 Val(1s)	0.754413581	0.135756654 Hartree
132	H14 Ryd(2s)	0.000709468	0.623792243 Hartree
133	H15 Val(1s)	0.754940296	0.135932904 Hartree
134	H15 Ryd(2s)	0.000674277	0.623427839 Hartree
135	H16 Val(1s)	0.754190430	0.135739856 Hartree
136	H16 Ryd(2s)	0.000704243	0.623567147 Hartree

Natural Hybrid Orbitals

Display Range		- / 136
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996859	-10.549121494 Hartree
2	CR(1)C2 s(100.00%)	1.999996878	-10.549005378 Hartree
3	CR(1)C3 s(100.00%)	1.999996867	-10.549411819 Hartree
4	CR(1)C4 s(100.00%)	1.999996891	-10.548747851 Hartree
5	CR(1)C5 s(100.00%)	1.999997042	-10.556900942 Hartree
6	CR(1)C6 s(100.00%)	1.999996921	-10.548959378 Hartree
7	CR(1)C8 s(100.00%)	1.999996985	-10.552466631 Hartree
8	CR(1)C9 s(100.00%)	1.999997152	-10.542287410 Hartree
9	BD(1)C1(C2) 1s(35.39%)p1.82(64.55%)d0.00(0.06%)	0.999334433	-0.004011172 Hartree
10	BD(1)C2(C1) 2s(35.36%)p1.83(64.58%)d0.00(0.06%)	0.996703179	-0.002422483 Hartree
11	BD(2)C1(C2) 1s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.996892069	-0.104451382 Hartree
12	BD(2)C2(C1) 2s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.999234393	-0.104862014 Hartree
13	BD(1)C1(C6) 1s(35.38%)p1.83(64.56%)d0.00(0.06%)	0.993296474	0.000324037 Hartree
14	BD(1)C6(C1) 6s(35.74%)p1.80(64.21%)d0.00(0.06%)	1.001007194	-0.004078693 Hartree
15	BD(1)C1(H16) 1s(29.17%)p2.43(70.76%)d0.00(0.06%)	1.241097083	-0.127867781 Hartree
16	BD(1)H16(C1) 16s(100.00%)	0.754188580	0.136627838 Hartree
17	BD(1)C2(C3) 2s(35.23%)p1.84(64.71%)d0.00(0.06%)	0.996924331	-0.003915042 Hartree
18	BD(1)C3(C2) 3s(35.30%)p1.83(64.64%)d0.00(0.06%)	0.999319157	-0.005646385 Hartree
19	BD(1)C2(H15) 2s(29.35%)p2.41(70.59%)d0.00(0.06%)	1.240685350	-0.127712252 Hartree
20	BD(1)H15(C2) 15s(100.00%)	0.754938487	0.136811524 Hartree
21	BD(1)C3(C4) 3s(35.52%)p1.81(64.42%)d0.00(0.06%)	0.992910442	0.001506569 Hartree
22	BD(1)C4(C3) 4s(35.87%)p1.79(64.08%)d0.00(0.06%)	1.001221679	-0.001566696 Hartree
23	BD(2)C3(C4) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.996256622	-0.104531023 Hartree
24	BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.994069513	-0.103531798 Hartree
25	BD(1)C3(H14) 3s(29.12%)p2.43(70.81%)d0.00(0.06%)	1.240917601	-0.127680432 Hartree
26	BD(1)H14(C3) 14s(100.00%)	0.754411695	0.136653400 Hartree
27	BD(1)C4(C5) 4s(35.14%)p1.84(64.80%)d0.00(0.06%)	0.978911810	0.008010366 Hartree
28	BD(1)C5(C4) 5s(34.06%)p1.94(65.90%)d0.00(0.04%)	1.019161894	-0.016569451 Hartree
29	BD(1)C4(H13) 4s(28.93%)p2.45(71.01%)d0.00(0.06%)	1.236407318	-0.126411999 Hartree
30	BD(1)H13(C4) 13s(100.00%)	0.759073516	0.132014670 Hartree
31	BD(1)C5(C6) 5s(33.85%)p1.95(66.10%)d0.00(0.04%)	1.018587073	-0.015321486 Hartree
32	BD(1)C6(C5) 6s(35.43%)p1.82(64.51%)d0.00(0.06%)	0.977449635	0.006942036 Hartree
33	BD(2)C5(C6) 5s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.003552342	-0.097915212 Hartree
34	BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.998040336	-0.104756999 Hartree
35	BD(1)C5(C8) 5s(32.03%)p2.12(67.93%)d0.00(0.04%)	1.025978189	-0.047713542 Hartree
36	BD(1)C8(C5) 8s(33.34%)p2.00(66.61%)d0.00(0.05%)	0.976469708	-0.023320041 Hartree
37	BD(1)C6(H7) 6s(28.77%)p2.47(71.17%)d0.00(0.07%)	1.236987672	-0.127759679 Hartree
38	BD(1)H7(C6) 7s(100.00%)	0.758614441	0.129939886 Hartree
39	BD(1)C8(C9) 8s(38.70%)p1.58(61.24%)d0.00(0.06%)	1.022505908	0.003767410 Hartree
40	BD(1)C9(C8) 9s(39.53%)p1.53(60.39%)d0.00(0.08%)	0.974000043	0.038067606 Hartree
41	BD(2)C8(C9) 8s(0.17%)p99.99(99.76%)d0.39(0.07%)	0.997504209	-0.105130128 Hartree
42	BD(2)C9(C8) 9s(0.18%)p99.99(99.74%)d0.42(0.08%)	1.006128314	-0.114181541 Hartree
43	BD(1)C8(H12) 8s(27.75%)p2.60(72.18%)d0.00(0.07%)	1.229916468	-0.123757353 Hartree
44	BD(1)H12(C8) 12s(100.00%)	0.764084916	0.125908517 Hartree
45	BD(1)C9(H10) 9s(30.23%)p2.31(69.69%)d0.00(0.08%)	1.221696418	-0.116936691 Hartree
46	BD(1)H10(C9) 10s(100.00%)	0.770804699	0.127608653 Hartree
47	BD(1)C9(H11) 9s(30.03%)p2.33(69.89%)d0.00(0.08%)	1.212057158	-0.118367769 Hartree
48	BD(1)H11(C9) 11s(100.00%)	0.784420318	0.117763831 Hartree
49	RY(1)C1 s(0.09%)p99.99(93.02%)d75.58(6.89%)	0.004698089	1.302325432 Hartree
50	RY(2)C1 s(0.25%)p99.99(98.95%)d3.18(0.80%)	0.002511308	0.754214336 Hartree
51	RY(3)C1 s(0.01%)p1.00(0.01%)d99.99(99.98%)	0.000645440	1.991582038 Hartree
52	RY(4)C1 s(0.03%)p99.99(92.73%)d99.99(7.24%)	0.000441905	0.737041029 Hartree
53	RY(5)C1 s(95.75%)p0.00(0.19%)d0.04(4.06%)	0.000159483	1.156441984 Hartree
54	RY(6)C1 s(2.07%)p0.46(0.95%)d46.78(96.98%)	0.000110264	2.369978404 Hartree
55	RY(7)C1 s(99.45%)p0.00(0.01%)d0.01(0.54%)	0.000031972	4.188661193 Hartree
56	RY(8)C1 s(0.91%)p7.27(6.62%)d99.99(92.47%)	0.000002749	2.189907486 Hartree
57	RY(9)C1 s(0.81%)p4.20(3.39%)d99.99(95.80%)	0.000000518	2.115643360 Hartree
58	RY(10)C1 s(0.69%)p6.23(4.31%)d99.99(95.00%)	0.000000406	2.062454701 Hartree
59	RY(1)C2 s(0.17%)p99.99(92.58%)d43.10(7.25%)	0.004554932	1.305214844 Hartree
60	RY(2)C2 s(0.00%)p1.00(99.17%)d0.01(0.83%)	0.002279289	0.749725587 Hartree
61	RY(3)C2 s(0.00%)p1.00(15.89%)d5.29(84.11%)	0.000625914	1.774608698 Hartree
62	RY(4)C2 s(0.00%)p1.00(77.65%)d0.29(22.35%)	0.000554827	0.943973682 Hartree
63	RY(5)C2 s(94.80%)p0.00(0.08%)d0.05(5.12%)	0.000122734	1.127698033 Hartree
64	RY(6)C2 s(2.83%)p0.30(0.85%)d34.01(96.32%)	0.000112529	2.360893102 Hartree
65	RY(7)C2 s(99.90%)p0.00(0.01%)d0.00(0.10%)	0.000028742	4.225663579 Hartree
66	RY(8)C2 s(0.68%)p10.55(7.21%)d99.99(92.10%)	0.000003162	2.187682465 Hartree
67	RY(9)C2 s(0.07%)p96.57(6.34%)d99.99(93.59%)	0.000000160	1.815180000 Hartree
68	RY(10)C2 s(1.61%)p0.24(0.38%)d60.91(98.01%)	0.000000272	2.351880592 Hartree
69	RY(1)C3 s(0.12%)p99.99(93.05%)d58.11(6.83%)	0.004743621	1.301479072 Hartree
70	RY(2)C3 s(0.35%)p99.99(98.84%)d2.28(0.81%)	0.002512908	0.757609586 Hartree
71	RY(3)C3 s(0.09%)p1.00(0.09%)d99.99(99.83%)	0.000659067	1.991395674 Hartree
72	RY(4)C3 s(0.27%)p99.99(92.13%)d28.06(7.60%)	0.000419051	0.742601512 Hartree
73	RY(5)C3 s(95.24%)p0.00(0.46%)d0.05(4.30%)	0.000186672	1.143106300 Hartree
74	RY(6)C3 s(2.33%)p0.43(0.99%)d41.48(96.68%)	0.000112014	2.362701721 Hartree
75	RY(7)C3 s(99.43%)p0.00(0.02%)d0.01(0.56%)	0.000031882	4.209781324 Hartree
76	RY(8)C3 s(0.96%)p7.06(6.80%)d95.77(92.24%)	0.000003269	2.196646250 Hartree
77	RY(9)C3 s(0.23%)p29.50(6.65%)d99.99(93.12%)	0.000001537	1.858286369 Hartree
78	RY(10)C3 s(1.04%)p1.09(1.14%)d93.96(97.82%)	0.000000142	2.304075842 Hartree
79	RY(1)C4 s(0.02%)p99.99(93.14%)d99.99(6.84%)	0.004455627	1.307733725 Hartree
80	RY(2)C4 s(0.28%)p99.99(98.00%)d6.08(1.71%)	0.002333691	0.834211511 Hartree
81	RY(3)C4 s(0.01%)p1.00(12.91%)d6.74(87.08%)	0.000597202	1.818423477 Hartree
82	RY(4)C4 s(0.05%)p99.99(81.14%)d99.99(18.81%)	0.000451292	0.901633697 Hartree
83	RY(5)C4 s(93.54%)p0.01(0.66%)d0.06(5.79%)	0.000170628	1.140831328 Hartree
84	RY(6)C4 s(8.00%)p0.16(1.28%)d11.35(90.72%)	0.000080811	2.386791312 Hartree
85	RY(7)C4 s(58.65%)p0.05(3.08%)d0.65(38.27%)	0.000032700	3.384918844 Hartree
86	RY(8)C4 s(35.75%)p0.11(3.80%)d1.69(60.45%)	0.000015861	2.979259938 Hartree
87	RY(9)C4 s(2.38%)p2.53(6.02%)d38.47(91.60%)	0.000005733	1.909323512 Hartree
88	RY(10)C4 s(1.38%)p0.08(0.11%)d71.52(98.51%)	0.000000319	2.375155859 Hartree
89	RY(1)C5 s(0.13%)p99.99(96.46%)d25.42(3.41%)	0.005474176	1.226873779 Hartree
90	RY(2)C5 s(1.73%)p53.39(92.55%)d3.30(5.71%)	0.004508404	1.330545427 Hartree
91	RY(3)C5 s(0.16%)p99.99(56.67%)d99.99(43.17%)	0.000786115	1.294948132 Hartree
92	RY(4)C5 s(0.04%)p99.99(8.77%)d99.99(91.19%)	0.000637158	1.877754757 Hartree
93	RY(5)C5 s(1.64%)p20.78(34.05%)d39.25(64.31%)	0.000297354	1.559913781 Hartree
94	RY(6)C5 s(73.56%)p0.04(3.08%)d0.32(23.36%)	0.000150498	1.388268808 Hartree
95	RY(7)C5 s(29.42%)p0.06(1.68%)d2.34(68.90%)	0.000125706	2.263884886 Hartree
96	RY(8)C5 s(74.49%)p0.02(1.23%)d0.33(24.28%)	0.000056928	3.815576319 Hartree
97	RY(9)C5 s(17.79%)p0.32(5.61%)d4.31(76.61%)	0.000021406	2.676798792 Hartree
98	RY(10)C5 s(1.09%)p0.01(0.01%)d90.53(98.90%)	0.000000530	2.372782669 Hartree
99	RY(1)C6 s(0.01%)p99.99(93.47%)d99.99(6.51%)	0.004766210	1.308519107 Hartree
100	RY(2)C6 s(0.14%)p99.99(97.50%)d16.57(2.35%)	0.002134994	0.825985091 Hartree
101	RY(3)C6 s(0.01%)p99.99(21.31%)d99.99(78.67%)	0.000644199	1.705931058 Hartree
102	RY(4)C6 s(0.06%)p99.99(74.30%)d99.99(25.64%)	0.000523348	0.995831615 Hartree
103	RY(5)C6 s(90.19%)p0.01(0.65%)d0.10(9.16%)	0.000164733	1.168997771 Hartree
104	RY(6)C6 s(8.74%)p0.24(2.08%)d10.20(89.18%)	0.000078606	2.299651697 Hartree
105	RY(7)C6 s(85.87%)p0.01(1.04%)d0.15(13.09%)	0.000032658	3.935390615 Hartree
106	RY(8)C6 s(0.63%)p6.76(4.27%)d99.99(95.10%)	0.000010769	1.856608136 Hartree
107	RY(9)C6 s(11.89%)p0.45(5.38%)d6.95(82.72%)	0.000004122	2.475431766 Hartree
108	RY(10)C6 s(2.50%)p0.06(0.16%)d38.97(97.34%)	0.000000352	2.422707599 Hartree
109	RY(1)H7 s(100.00%)	0.000928441	0.638237306 Hartree
110	RY(1)C8 s(0.54%)p99.99(94.30%)d9.60(5.16%)	0.005236114	1.212117652 Hartree
111	RY(2)C8 s(2.32%)p40.37(93.53%)d1.79(4.15%)	0.002753621	0.854578377 Hartree
112	RY(3)C8 s(0.16%)p99.99(51.60%)d99.99(48.24%)	0.000861718	1.325050274 Hartree
113	RY(4)C8 s(68.45%)p0.05(3.31%)d0.41(28.25%)	0.000297204	1.455938411 Hartree
114	RY(5)C8 s(29.27%)p0.47(13.88%)d1.94(56.85%)	0.000086211	1.756567630 Hartree
115	RY(6)C8 s(82.70%)p0.02(1.90%)d0.19(15.40%)	0.000030106	3.814799880 Hartree
116	RY(7)C8 s(0.62%)p50.73(31.23%)d99.99(68.15%)	0.000022524	1.655535357 Hartree
117	RY(8)C8 s(1.24%)p4.83(5.97%)d75.05(92.80%)	0.000006731	1.860271264 Hartree
118	RY(9)C8 s(13.74%)p0.32(4.42%)d5.96(81.84%)	0.000002202	2.622257275 Hartree
119	RY(10)C8 s(1.02%)p0.06(0.07%)d97.23(98.92%)	0.000000379	2.250829144 Hartree
120	RY(1)C9 s(0.20%)p99.99(93.07%)d33.03(6.72%)	0.003367938	1.161812518 Hartree
121	RY(2)C9 s(21.90%)p3.48(76.28%)d0.08(1.82%)	0.000948742	0.740548334 Hartree
122	RY(3)C9 s(1.32%)p70.66(93.10%)d4.24(5.58%)	0.000362251	0.705157398 Hartree
123	RY(4)C9 s(30.57%)p0.08(2.44%)d2.19(66.99%)	0.000042946	2.381152449 Hartree
124	RY(5)C9 s(62.30%)p0.35(21.51%)d0.26(16.19%)	0.000009798	1.668078409 Hartree
125	RY(6)C9 s(14.09%)p0.50(7.02%)d5.60(78.89%)	0.000003628	2.188999775 Hartree
126	RY(7)C9 s(18.75%)p0.05(0.94%)d4.28(80.31%)	0.000001419	2.337831908 Hartree
127	RY(8)C9 s(36.02%)p0.12(4.47%)d1.65(59.51%)	0.000001152	2.329218314 Hartree
128	RY(9)C9 s(0.30%)p3.16(0.95%)d99.99(98.75%)	0.000000156	2.061816184 Hartree
129	RY(10)C9 s(14.59%)p0.03(0.50%)d5.82(84.91%)	0.000000056	2.347764253 Hartree
130	RY(1)H10 s(100.00%)	0.000483518	0.662589431 Hartree
131	RY(1)H11 s(100.00%)	0.000626788	0.716853386 Hartree
132	RY(1)H12 s(100.00%)	0.001076850	0.662929193 Hartree
133	RY(1)H13 s(100.00%)	0.000902726	0.674257030 Hartree
134	RY(1)H14 s(100.00%)	0.000711354	0.622895496 Hartree
135	RY(1)H15 s(100.00%)	0.000676086	0.622549219 Hartree
136	RY(1)H16 s(100.00%)	0.000706093	0.622679165 Hartree

Natural Bond Orbitals

Display Range		- / 136
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	120	1.999996859	-10.549121494 Hartree
2	CR(1)C2	121	1.999996878	-10.549005378 Hartree
3	CR(1)C3	122	1.999996867	-10.549411819 Hartree
4	CR(1)C4	123	1.999996891	-10.548747851 Hartree
5	CR(1)C5	124	1.999997042	-10.556900942 Hartree
6	CR(1)C6	125	1.999996921	-10.548959378 Hartree
7	CR(1)C8	126	1.999996985	-10.552466631 Hartree
8	CR(1)C9	127	1.999997152	-10.542287410 Hartree
9	BD(1)C1-C2	128, 129	1.981092241	-0.657853507 Hartree
10	BD(2)C1-C2	130, 131	1.665671944	-0.283140941 Hartree
11	BD(1)C1-C6	132, 133	1.980651990	-0.657619910 Hartree
12	BD(1)C1-H16	134, 135	1.983341608	-0.552340962 Hartree
13	BD(1)C2-C3	136, 137	1.981105111	-0.656579342 Hartree
14	BD(1)C2-H15	138, 139	1.983682538	-0.552956532 Hartree
15	BD(1)C3-C4	140, 141	1.980486586	-0.658476623 Hartree
16	BD(2)C3-C4	142, 143	1.678490515	-0.284547891 Hartree
17	BD(1)C3-H14	144, 145	1.983379516	-0.552127246 Hartree
18	BD(1)C4-C5	146, 147	1.974768183	-0.652177505 Hartree
19	BD(1)C4-H13	148, 149	1.982238746	-0.551061534 Hartree
20	BD(1)C5-C6	150, 151	1.975759684	-0.653077289 Hartree
21	BD(2)C5-C6	152, 153	1.639792806	-0.278205770 Hartree
22	BD(1)C5-C8	154, 155	1.977083519	-0.624630063 Hartree
23	BD(1)C6-H7	156, 157	1.982852893	-0.550957650 Hartree
24	BD(1)C8-C9	158, 159	1.989544852	-0.690104158 Hartree
25	BD(2)C8-C9	160, 161	1.950314281	-0.322538258 Hartree
26	BD(1)C8-H12	162, 163	1.979301206	-0.546475473 Hartree
27	BD(1)C9-H10	164, 165	1.986254272	-0.552493740 Hartree
28	BD(1)C9-H11	166, 167	1.986524748	-0.554585509 Hartree
29	BD*(1)C1-C2		0.014945371	0.651419852 Hartree
30	BD*(2)C1-C2		0.330454517	0.073827545 Hartree
31	BD*(1)C1-C6		0.013651678	0.653865254 Hartree
32	BD*(1)C1-H16		0.011944055	0.561101019 Hartree
33	BD*(1)C2-C3		0.015138378	0.647017916 Hartree
34	BD*(1)C2-H15		0.011941299	0.562055803 Hartree
35	BD*(1)C3-C4		0.013645534	0.658416496 Hartree
36	BD*(2)C3-C4		0.311835621	0.076485070 Hartree
37	BD*(1)C3-H14		0.011949780	0.561100215 Hartree
38	BD*(1)C4-C5		0.023305520	0.643618421 Hartree
39	BD*(1)C4-H13		0.013242088	0.556664204 Hartree
40	BD*(1)C5-C6		0.020277023	0.644697839 Hartree
41	BD*(2)C5-C6		0.361799872	0.075533558 Hartree
42	BD*(1)C5-C8		0.025364378	0.553596479 Hartree
43	BD*(1)C6-H7		0.012749219	0.553137856 Hartree
44	BD*(1)C8-C9		0.006961099	0.731939174 Hartree
45	BD*(2)C8-C9		0.053318242	0.103226589 Hartree
46	BD*(1)C8-H12		0.014700178	0.548626637 Hartree
47	BD*(1)C9-H10		0.006246845	0.563165702 Hartree
48	BD*(1)C9-H11		0.009952728	0.553981571 Hartree
49	RY(1)C1	168	0.004698089	1.302325432 Hartree
50	RY(2)C1	169	0.002511308	0.754214336 Hartree
51	RY(3)C1	170	0.000645440	1.991582038 Hartree
52	RY(4)C1	171	0.000441905	0.737041029 Hartree
53	RY(5)C1	172	0.000159483	1.156441984 Hartree
54	RY(6)C1	173	0.000110264	2.369978404 Hartree
55	RY(7)C1	174	0.000031972	4.188661193 Hartree
56	RY(8)C1	175	0.000002749	2.189907486 Hartree
57	RY(9)C1	176	0.000000518	2.115643360 Hartree
58	RY(10)C1	177	0.000000406	2.062454701 Hartree
59	RY(1)C2	178	0.004554932	1.305214844 Hartree
60	RY(2)C2	179	0.002279289	0.749725587 Hartree
61	RY(3)C2	180	0.000625914	1.774608698 Hartree
62	RY(4)C2	181	0.000554827	0.943973682 Hartree
63	RY(5)C2	182	0.000122734	1.127698033 Hartree
64	RY(6)C2	183	0.000112529	2.360893102 Hartree
65	RY(7)C2	184	0.000028742	4.225663579 Hartree
66	RY(8)C2	185	0.000003162	2.187682465 Hartree
67	RY(9)C2	186	0.000000160	1.815180000 Hartree
68	RY(10)C2	187	0.000000272	2.351880592 Hartree
69	RY(1)C3	188	0.004743621	1.301479072 Hartree
70	RY(2)C3	189	0.002512908	0.757609586 Hartree
71	RY(3)C3	190	0.000659067	1.991395674 Hartree
72	RY(4)C3	191	0.000419051	0.742601512 Hartree
73	RY(5)C3	192	0.000186672	1.143106300 Hartree
74	RY(6)C3	193	0.000112014	2.362701721 Hartree
75	RY(7)C3	194	0.000031882	4.209781324 Hartree
76	RY(8)C3	195	0.000003269	2.196646250 Hartree
77	RY(9)C3	196	0.000001537	1.858286369 Hartree
78	RY(10)C3	197	0.000000142	2.304075842 Hartree
79	RY(1)C4	198	0.004455627	1.307733725 Hartree
80	RY(2)C4	199	0.002333691	0.834211511 Hartree
81	RY(3)C4	200	0.000597202	1.818423477 Hartree
82	RY(4)C4	201	0.000451292	0.901633697 Hartree
83	RY(5)C4	202	0.000170628	1.140831328 Hartree
84	RY(6)C4	203	0.000080811	2.386791312 Hartree
85	RY(7)C4	204	0.000032700	3.384918844 Hartree
86	RY(8)C4	205	0.000015861	2.979259938 Hartree
87	RY(9)C4	206	0.000005733	1.909323512 Hartree
88	RY(10)C4	207	0.000000319	2.375155859 Hartree
89	RY(1)C5	208	0.005474176	1.226873779 Hartree
90	RY(2)C5	209	0.004508404	1.330545427 Hartree
91	RY(3)C5	210	0.000786115	1.294948132 Hartree
92	RY(4)C5	211	0.000637158	1.877754757 Hartree
93	RY(5)C5	212	0.000297354	1.559913781 Hartree
94	RY(6)C5	213	0.000150498	1.388268808 Hartree
95	RY(7)C5	214	0.000125706	2.263884886 Hartree
96	RY(8)C5	215	0.000056928	3.815576319 Hartree
97	RY(9)C5	216	0.000021406	2.676798792 Hartree
98	RY(10)C5	217	0.000000530	2.372782669 Hartree
99	RY(1)C6	218	0.004766210	1.308519107 Hartree
100	RY(2)C6	219	0.002134994	0.825985091 Hartree
101	RY(3)C6	220	0.000644199	1.705931058 Hartree
102	RY(4)C6	221	0.000523348	0.995831615 Hartree
103	RY(5)C6	222	0.000164733	1.168997771 Hartree
104	RY(6)C6	223	0.000078606	2.299651697 Hartree
105	RY(7)C6	224	0.000032658	3.935390615 Hartree
106	RY(8)C6	225	0.000010769	1.856608136 Hartree
107	RY(9)C6	226	0.000004122	2.475431766 Hartree
108	RY(10)C6	227	0.000000352	2.422707599 Hartree
109	RY(1)H7	228	0.000928441	0.638237306 Hartree
110	RY(1)C8	229	0.005236114	1.212117652 Hartree
111	RY(2)C8	230	0.002753621	0.854578377 Hartree
112	RY(3)C8	231	0.000861718	1.325050274 Hartree
113	RY(4)C8	232	0.000297204	1.455938411 Hartree
114	RY(5)C8	233	0.000086211	1.756567630 Hartree
115	RY(6)C8	234	0.000030106	3.814799880 Hartree
116	RY(7)C8	235	0.000022524	1.655535357 Hartree
117	RY(8)C8	236	0.000006731	1.860271264 Hartree
118	RY(9)C8	237	0.000002202	2.622257275 Hartree
119	RY(10)C8	238	0.000000379	2.250829144 Hartree
120	RY(1)C9	239	0.003367938	1.161812518 Hartree
121	RY(2)C9	240	0.000948742	0.740548334 Hartree
122	RY(3)C9	241	0.000362251	0.705157398 Hartree
123	RY(4)C9	242	0.000042946	2.381152449 Hartree
124	RY(5)C9	243	0.000009798	1.668078409 Hartree
125	RY(6)C9	244	0.000003628	2.188999775 Hartree
126	RY(7)C9	245	0.000001419	2.337831908 Hartree
127	RY(8)C9	246	0.000001152	2.329218314 Hartree
128	RY(9)C9	247	0.000000156	2.061816184 Hartree
129	RY(10)C9	248	0.000000056	2.347764253 Hartree
130	RY(1)H10	249	0.000483518	0.662589431 Hartree
131	RY(1)H11	250	0.000626788	0.716853386 Hartree
132	RY(1)H12	251	0.001076850	0.662929193 Hartree
133	RY(1)H13	252	0.000902726	0.674257030 Hartree
134	RY(1)H14	253	0.000711354	0.622895496 Hartree
135	RY(1)H15	254	0.000676086	0.622549219 Hartree
136	RY(1)H16	255	0.000706093	0.622679165 Hartree

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YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES.

WebMO Job Summary

200505: Styrene, 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

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