WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₈H₁₂
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-312.045718008 Hartree
Dipole Moment	0.3063 Debye
Server	default (2770072)
CPU time	109.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.8889066	0.09636355161
b	2.0703669	0.06906000617
c	1.4571945	0.04860677649

Molecular Orbitals

Display Range		- / 144
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.18878 Hartree
2	-	2	-10.18836 Hartree
3	-	2	-10.17980 Hartree
4	-	2	-10.17893 Hartree
5	-	2	-10.17872 Hartree
6	-	2	-10.17792 Hartree
7	-	2	-10.17370 Hartree
8	-	2	-10.16980 Hartree
9	-	2	-0.83939 Hartree
10	-	2	-0.76152 Hartree
11	-	2	-0.75009 Hartree
12	-	2	-0.69155 Hartree
13	-	2	-0.64985 Hartree
14	-	2	-0.58020 Hartree
15	-	2	-0.57375 Hartree
16	-	2	-0.49631 Hartree
17	-	2	-0.47771 Hartree
18	-	2	-0.44475 Hartree
19	-	2	-0.44227 Hartree
20	-	2	-0.41449 Hartree
21	-	2	-0.39845 Hartree
22	-	2	-0.38699 Hartree
23	-	2	-0.37808 Hartree
24	-	2	-0.36771 Hartree
25	-	2	-0.35396 Hartree
26	-	2	-0.33296 Hartree
27	-	2	-0.31448 Hartree
28	-	2	-0.30125 Hartree
29	-	2	-0.29676 Hartree
30	-	2	-0.20584 Hartree
31	-	0	-0.01813 Hartree
32	-	0	0.08786 Hartree
33	-	0	0.09254 Hartree
34	-	0	0.11679 Hartree
35	-	0	0.13418 Hartree
36	-	0	0.14226 Hartree
37	-	0	0.15392 Hartree
38	-	0	0.16477 Hartree
39	-	0	0.17578 Hartree
40	-	0	0.17955 Hartree
41	-	0	0.18409 Hartree
42	-	0	0.19392 Hartree
43	-	0	0.19942 Hartree
44	-	0	0.20519 Hartree
45	-	0	0.22119 Hartree
46	-	0	0.24790 Hartree
47	-	0	0.26501 Hartree
48	-	0	0.28076 Hartree
49	-	0	0.29056 Hartree
50	-	0	0.34535 Hartree
51	-	0	0.41950 Hartree
52	-	0	0.47140 Hartree
53	-	0	0.49510 Hartree
54	-	0	0.50547 Hartree
55	-	0	0.52302 Hartree
56	-	0	0.53770 Hartree
57	-	0	0.57150 Hartree
58	-	0	0.58357 Hartree
59	-	0	0.59073 Hartree
60	-	0	0.61250 Hartree
61	-	0	0.62228 Hartree
62	-	0	0.63423 Hartree
63	-	0	0.65323 Hartree
64	-	0	0.66606 Hartree
65	-	0	0.67471 Hartree
66	-	0	0.69698 Hartree
67	-	0	0.70246 Hartree
68	-	0	0.74770 Hartree
69	-	0	0.76870 Hartree
70	-	0	0.79498 Hartree
71	-	0	0.80794 Hartree
72	-	0	0.83971 Hartree
73	-	0	0.84909 Hartree
74	-	0	0.87294 Hartree
75	-	0	0.88087 Hartree
76	-	0	0.89272 Hartree
77	-	0	0.89443 Hartree
78	-	0	0.90380 Hartree
79	-	0	0.91643 Hartree
80	-	0	0.92515 Hartree
81	-	0	0.93711 Hartree
82	-	0	0.95822 Hartree
83	-	0	0.96916 Hartree
84	-	0	0.97819 Hartree
85	-	0	1.00749 Hartree
86	-	0	1.02717 Hartree
87	-	0	1.05936 Hartree
88	-	0	1.07725 Hartree
89	-	0	1.16792 Hartree
90	-	0	1.18300 Hartree
91	-	0	1.24647 Hartree
92	-	0	1.31519 Hartree
93	-	0	1.35806 Hartree
94	-	0	1.39003 Hartree
95	-	0	1.44246 Hartree
96	-	0	1.46845 Hartree
97	-	0	1.50064 Hartree
98	-	0	1.52358 Hartree
99	-	0	1.55771 Hartree
100	-	0	1.66060 Hartree
101	-	0	1.71177 Hartree
102	-	0	1.75252 Hartree
103	-	0	1.77114 Hartree
104	-	0	1.80242 Hartree
105	-	0	1.84874 Hartree
106	-	0	1.87241 Hartree
107	-	0	1.89854 Hartree
108	-	0	1.93394 Hartree
109	-	0	1.95134 Hartree
110	-	0	1.98436 Hartree
111	-	0	1.99955 Hartree
112	-	0	2.03240 Hartree
113	-	0	2.03576 Hartree
114	-	0	2.06912 Hartree
115	-	0	2.09474 Hartree
116	-	0	2.13782 Hartree
117	-	0	2.17769 Hartree
118	-	0	2.21078 Hartree
119	-	0	2.25090 Hartree
120	-	0	2.25383 Hartree
121	-	0	2.29740 Hartree
122	-	0	2.32498 Hartree
123	-	0	2.36566 Hartree
124	-	0	2.39509 Hartree
125	-	0	2.43501 Hartree
126	-	0	2.51891 Hartree
127	-	0	2.55344 Hartree
128	-	0	2.57349 Hartree
129	-	0	2.59550 Hartree
130	-	0	2.63813 Hartree
131	-	0	2.67632 Hartree
132	-	0	2.73186 Hartree
133	-	0	2.76721 Hartree
134	-	0	2.82435 Hartree
135	-	0	2.96654 Hartree
136	-	0	3.19223 Hartree
137	-	0	4.11507 Hartree
138	-	0	4.14959 Hartree
139	-	0	4.19435 Hartree
140	-	0	4.26802 Hartree
141	-	0	4.33814 Hartree
142	-	0	4.45049 Hartree
143	-	0	4.49537 Hartree
144	-	0	4.68759 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.27752
2	C	-0.19230
3	C	-0.25994
4	C	-0.25698
5	C	-0.19499
6	C	-0.28359
7	C	-0.67177
8	H	0.23324
9	H	0.23135
10	H	0.22873
11	H	0.25331
12	H	0.22612
13	H	0.23280
14	H	0.23318
15	H	0.22828
16	C	-0.67441
17	H	0.22862
18	H	0.23312
19	H	0.23485
20	H	0.24790

Natural Atomic Orbitals

Display Range		- / 144
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999183619	-10.047385113 Hartree
2	C1 Val(2S)	0.972193600	-0.205291081 Hartree
3	C1 Ryd(3S)	0.000735674	1.528551304 Hartree
4	C1 Ryd(4S)	0.000022085	4.347825105 Hartree
5	C1 Val(2p)	1.077710366	-0.068136656 Hartree
6	C1 Ryd(3p)	0.002846101	0.778593857 Hartree
7	C1 Val(2p)	1.079238110	-0.066542507 Hartree
8	C1 Ryd(3p)	0.003476472	0.796548122 Hartree
9	C1 Val(2p)	1.134761814	-0.073642703 Hartree
10	C1 Ryd(3p)	0.003515773	0.889178923 Hartree
11	C1 Ryd(3d)	0.000604606	2.077779224 Hartree
12	C1 Ryd(3d)	0.000697997	2.045130247 Hartree
13	C1 Ryd(3d)	0.000960252	2.172287404 Hartree
14	C1 Ryd(3d)	0.000859287	2.291401896 Hartree
15	C1 Ryd(3d)	0.000717881	2.208966004 Hartree
16	C2 Cor(1S)	1.999055535	-10.033183958 Hartree
17	C2 Val(2S)	0.965877428	-0.168074705 Hartree
18	C2 Ryd(3S)	0.001434053	1.067875285 Hartree
19	C2 Ryd(4S)	0.000052415	4.277852688 Hartree
20	C2 Val(2p)	1.049735945	-0.023608163 Hartree
21	C2 Ryd(3p)	0.004509351	0.818183627 Hartree
22	C2 Val(2p)	1.146573556	-0.044565913 Hartree
23	C2 Ryd(3p)	0.003996909	0.916233026 Hartree
24	C2 Val(2p)	1.014957834	-0.082624258 Hartree
25	C2 Ryd(3p)	0.003108075	0.703167925 Hartree
26	C2 Ryd(3d)	0.000777745	2.315548317 Hartree
27	C2 Ryd(3d)	0.000539788	2.044861972 Hartree
28	C2 Ryd(3d)	0.000543848	2.089490926 Hartree
29	C2 Ryd(3d)	0.000699290	2.287623437 Hartree
30	C2 Ryd(3d)	0.000436367	2.091096167 Hartree
31	C3 Cor(1S)	1.999009624	-10.031443268 Hartree
32	C3 Val(2S)	0.966104928	-0.159908093 Hartree
33	C3 Ryd(3S)	0.000675450	1.128200868 Hartree
34	C3 Ryd(4S)	0.000037232	4.079636344 Hartree
35	C3 Val(2p)	1.197738645	-0.042630446 Hartree
36	C3 Ryd(3p)	0.005003689	1.106925101 Hartree
37	C3 Val(2p)	1.061096051	-0.037636415 Hartree
38	C3 Ryd(3p)	0.003547361	0.689782784 Hartree
39	C3 Val(2p)	1.021929842	-0.078768304 Hartree
40	C3 Ryd(3p)	0.001871818	0.654308333 Hartree
41	C3 Ryd(3d)	0.000524510	2.297529452 Hartree
42	C3 Ryd(3d)	0.000382440	1.931720707 Hartree
43	C3 Ryd(3d)	0.000525334	2.202580914 Hartree
44	C3 Ryd(3d)	0.000939260	2.287884475 Hartree
45	C3 Ryd(3d)	0.000552075	2.125610964 Hartree
46	C4 Cor(1S)	1.999021309	-10.030503548 Hartree
47	C4 Val(2S)	0.965031350	-0.158155812 Hartree
48	C4 Ryd(3S)	0.000756119	1.158844794 Hartree
49	C4 Ryd(4S)	0.000033700	4.063606994 Hartree
50	C4 Val(2p)	1.126937814	-0.035457735 Hartree
51	C4 Ryd(3p)	0.004751919	0.817587273 Hartree
52	C4 Val(2p)	1.092615381	-0.046146105 Hartree
53	C4 Ryd(3p)	0.003766736	0.879492842 Hartree
54	C4 Val(2p)	1.059414632	-0.075086608 Hartree
55	C4 Ryd(3p)	0.001728831	0.752272108 Hartree
56	C4 Ryd(3d)	0.000784622	2.276726685 Hartree
57	C4 Ryd(3d)	0.000740907	2.080253546 Hartree
58	C4 Ryd(3d)	0.000555833	2.139270050 Hartree
59	C4 Ryd(3d)	0.000534239	2.308292497 Hartree
60	C4 Ryd(3d)	0.000302253	2.048308518 Hartree
61	C5 Cor(1S)	1.999043817	-10.031380735 Hartree
62	C5 Val(2S)	0.965139761	-0.163100681 Hartree
63	C5 Ryd(3S)	0.001202639	1.031143953 Hartree
64	C5 Ryd(4S)	0.000048694	4.216393031 Hartree
65	C5 Val(2p)	1.087485840	-0.029674757 Hartree
66	C5 Ryd(3p)	0.003771661	0.788212745 Hartree
67	C5 Val(2p)	1.107415327	-0.050305210 Hartree
68	C5 Ryd(3p)	0.004127759	0.966738149 Hartree
69	C5 Val(2p)	1.021145146	-0.071499738 Hartree
70	C5 Ryd(3p)	0.002678195	0.728580966 Hartree
71	C5 Ryd(3d)	0.000765387	2.235779925 Hartree
72	C5 Ryd(3d)	0.000702242	2.111123287 Hartree
73	C5 Ryd(3d)	0.000468815	2.122699624 Hartree
74	C5 Ryd(3d)	0.000605339	2.310321100 Hartree
75	C5 Ryd(3d)	0.000385797	2.083255975 Hartree
76	C6 Cor(1S)	1.999185360	-10.046533040 Hartree
77	C6 Val(2S)	0.969337572	-0.205305250 Hartree
78	C6 Ryd(3S)	0.001047610	1.545433109 Hartree
79	C6 Ryd(4S)	0.000023315	4.351770612 Hartree
80	C6 Val(2p)	1.049975932	-0.067398948 Hartree
81	C6 Ryd(3p)	0.003560575	0.833598813 Hartree
82	C6 Val(2p)	1.056787388	-0.064051564 Hartree
83	C6 Ryd(3p)	0.001834513	0.721505832 Hartree
84	C6 Val(2p)	1.194426313	-0.077689926 Hartree
85	C6 Ryd(3p)	0.003584979	0.901604135 Hartree
86	C6 Ryd(3d)	0.000772638	2.140018995 Hartree
87	C6 Ryd(3d)	0.000504678	2.082702207 Hartree
88	C6 Ryd(3d)	0.000672575	2.091596517 Hartree
89	C6 Ryd(3d)	0.000745498	2.269940287 Hartree
90	C6 Ryd(3d)	0.001130428	2.209508191 Hartree
91	C7 Cor(1S)	1.999431720	-10.041560700 Hartree
92	C7 Val(2S)	1.093614131	-0.246327989 Hartree
93	C7 Ryd(3S)	0.000311338	1.302029723 Hartree
94	C7 Ryd(4S)	0.000014214	4.229464347 Hartree
95	C7 Val(2p)	1.089223483	-0.064591710 Hartree
96	C7 Ryd(3p)	0.001304365	0.579402289 Hartree
97	C7 Val(2p)	1.243959901	-0.078530463 Hartree
98	C7 Ryd(3p)	0.002097716	0.747707954 Hartree
99	C7 Val(2p)	1.236941936	-0.076632535 Hartree
100	C7 Ryd(3p)	0.001536614	0.678638226 Hartree
101	C7 Ryd(3d)	0.000699035	2.016279869 Hartree
102	C7 Ryd(3d)	0.000569817	2.011257792 Hartree
103	C7 Ryd(3d)	0.000446203	1.993520366 Hartree
104	C7 Ryd(3d)	0.000689155	2.194619558 Hartree
105	C7 Ryd(3d)	0.000926343	2.176078267 Hartree
106	H8 Val(1S)	0.765792651	0.090361264 Hartree
107	H8 Ryd(2S)	0.000969348	0.662012168 Hartree
108	H9 Val(1S)	0.767756022	0.089830944 Hartree
109	H9 Ryd(2S)	0.000895904	0.662478375 Hartree
110	H10 Val(1S)	0.770241375	0.090745494 Hartree
111	H10 Ryd(2S)	0.001031638	0.699409963 Hartree
112	H11 Val(1S)	0.744246649	0.097287280 Hartree
113	H11 Ryd(2S)	0.002443387	0.679482968 Hartree
114	H12 Val(1S)	0.772797507	0.098732850 Hartree
115	H12 Ryd(2S)	0.001080094	0.596790655 Hartree
116	H13 Val(1S)	0.766194259	0.101702164 Hartree
117	H13 Ryd(2S)	0.001007988	0.577244059 Hartree
118	H14 Val(1S)	0.765850703	0.101943684 Hartree
119	H14 Ryd(2S)	0.000973043	0.578364563 Hartree
120	H15 Val(1S)	0.770719669	0.100239293 Hartree
121	H15 Ryd(2S)	0.001001012	0.588380672 Hartree
122	C16 Cor(1S)	1.999416258	-10.038818836 Hartree
123	C16 Val(2S)	1.099416519	-0.244736705 Hartree
124	C16 Ryd(3S)	0.000477945	1.323546462 Hartree
125	C16 Ryd(4S)	0.000014157	4.221161699 Hartree
126	C16 Val(2p)	1.229636891	-0.071441675 Hartree
127	C16 Ryd(3p)	0.001487675	0.713773528 Hartree
128	C16 Val(2p)	1.209185898	-0.071788446 Hartree
129	C16 Ryd(3p)	0.002072999	0.707148845 Hartree
130	C16 Val(2p)	1.128304967	-0.064796253 Hartree
131	C16 Ryd(3p)	0.001049936	0.584152398 Hartree
132	C16 Ryd(3d)	0.000475209	2.011941667 Hartree
133	C16 Ryd(3d)	0.000410595	1.953884101 Hartree
134	C16 Ryd(3d)	0.000646725	2.130188808 Hartree
135	C16 Ryd(3d)	0.000942349	2.148238293 Hartree
136	C16 Ryd(3d)	0.000869655	2.158222505 Hartree
137	H17 Val(1S)	0.770457321	0.093700654 Hartree
138	H17 Ryd(2S)	0.000919144	0.698103787 Hartree
139	H18 Val(1S)	0.766006723	0.093956683 Hartree
140	H18 Ryd(2S)	0.000876156	0.661463762 Hartree
141	H19 Val(1S)	0.763990724	0.100807352 Hartree
142	H19 Ryd(2S)	0.001158999	0.685939989 Hartree
143	H20 Val(1S)	0.750277966	0.101429081 Hartree
144	H20 Ryd(2S)	0.001826499	0.660298680 Hartree

Natural Hybrid Orbitals

Display Range		- / 144
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(25.72%)p2.89(74.22%)d0.00(0.05%)	1.017775551	-0.089721204 Hartree
2	BD(1)C2(C1) 2s(32.46%)p2.08(67.50%)d0.00(0.04%)	0.979094864	-0.072881615 Hartree
3	BD(1)C1(C6) 1s(26.52%)p2.77(73.44%)d0.00(0.04%)	0.997768287	-0.091945802 Hartree
4	BD(1)C6(C1) 6s(26.49%)p2.77(73.47%)d0.00(0.04%)	1.001667490	-0.092244029 Hartree
5	BD(1)C1(C16) 1s(25.54%)p2.91(74.42%)d0.00(0.04%)	1.015168747	-0.101476199 Hartree
6	BD(1)C16(C1) 16s(27.84%)p2.59(72.12%)d0.00(0.04%)	0.982390814	-0.087897597 Hartree
7	BD(1)C1(H20) 1s(22.18%)p3.50(77.75%)d0.00(0.07%)	1.236889193	-0.116610235 Hartree
8	BD(1)H20(C1) 20s(100.00%)	0.750272198	0.103045729 Hartree
9	BD(1)C2(C3) 2s(37.80%)p1.64(62.16%)d0.00(0.04%)	0.992432362	-0.016736662 Hartree
10	BD(1)C3(C2) 3s(37.70%)p1.65(62.26%)d0.00(0.04%)	1.004948474	-0.023716504 Hartree
11	BD(2)C2(C3) 2s(0.08%)p99.99(99.86%)d0.88(0.07%)	0.986751476	-0.091096405 Hartree
12	BD(2)C3(C2) 3s(0.16%)p99.99(99.78%)d0.35(0.06%)	1.018563784	-0.091255080 Hartree
13	BD(1)C2(H15) 2s(29.60%)p2.38(70.34%)d0.00(0.06%)	1.224486268	-0.121886183 Hartree
14	BD(1)H15(C2) 15s(100.00%)	0.770716868	0.101283552 Hartree
15	BD(1)C3(C4) 3s(32.64%)p2.06(67.32%)d0.00(0.04%)	0.999584502	-0.062517372 Hartree
16	BD(1)C4(C3) 4s(32.55%)p2.07(67.40%)d0.00(0.04%)	0.998458367	-0.061380604 Hartree
17	BD(1)C3(H14) 3s(29.46%)p2.39(70.49%)d0.00(0.05%)	1.228751189	-0.123629028 Hartree
18	BD(1)H14(C3) 14s(100.00%)	0.765848642	0.102829921 Hartree
19	BD(1)C4(C5) 4s(37.61%)p1.66(62.35%)d0.00(0.04%)	1.002868175	-0.020570243 Hartree
20	BD(1)C5(C4) 5s(37.92%)p1.64(62.04%)d0.00(0.04%)	0.993688124	-0.014981838 Hartree
21	BD(2)C4(C5) 4s(0.21%)p99.99(99.74%)d0.27(0.06%)	1.019196996	-0.091035485 Hartree
22	BD(2)C5(C4) 5s(0.12%)p99.99(99.81%)d0.53(0.07%)	0.989081596	-0.091228929 Hartree
23	BD(1)C4(H13) 4s(29.59%)p2.38(70.36%)d0.00(0.05%)	1.228458988	-0.123839044 Hartree
24	BD(1)H13(C4) 13s(100.00%)	0.766192037	0.102621060 Hartree
25	BD(1)C5(C6) 5s(32.18%)p2.11(67.78%)d0.00(0.04%)	0.979657514	-0.069902585 Hartree
26	BD(1)C6(C5) 6s(25.89%)p2.86(74.06%)d0.00(0.05%)	1.020493393	-0.091532749 Hartree
27	BD(1)C5(H12) 5s(29.71%)p2.36(70.23%)d0.00(0.06%)	1.223624649	-0.122055417 Hartree
28	BD(1)H12(C5) 12s(100.00%)	0.772794175	0.099866059 Hartree
29	BD(1)C6(C7) 6s(26.61%)p2.76(73.35%)d0.00(0.04%)	1.015100685	-0.099913151 Hartree
30	BD(1)C7(C6) 7s(28.43%)p2.52(71.53%)d0.00(0.04%)	0.981068957	-0.086463964 Hartree
31	BD(1)C6(H11) 6s(21.02%)p3.75(78.91%)d0.00(0.07%)	1.236692389	-0.116745536 Hartree
32	BD(1)H11(C6) 11s(100.00%)	0.744229456	0.100084175 Hartree
33	BD(1)C7(H8) 7s(23.75%)p3.21(76.19%)d0.00(0.06%)	1.228984390	-0.120682527 Hartree
34	BD(1)H8(C7) 8s(100.00%)	0.765792325	0.090739633 Hartree
35	BD(1)C7(H9) 7s(23.89%)p3.18(76.05%)d0.00(0.06%)	1.228497607	-0.121671370 Hartree
36	BD(1)H9(C7) 9s(100.00%)	0.767755761	0.090168495 Hartree
37	BD(1)C7(H10) 7s(23.89%)p3.18(76.04%)d0.00(0.06%)	1.229063095	-0.122624393 Hartree
38	BD(1)H10(C7) 10s(100.00%)	0.770240231	0.091455930 Hartree
39	BD(1)C16(H17) 16s(24.05%)p3.16(75.89%)d0.00(0.06%)	1.224997128	-0.115894253 Hartree
40	BD(1)H17(C16) 17s(100.00%)	0.770456761	0.094196675 Hartree
41	BD(1)C16(H18) 16s(23.96%)p3.17(75.97%)d0.00(0.06%)	1.227837201	-0.116692714 Hartree
42	BD(1)H18(C16) 18s(100.00%)	0.766006580	0.094206862 Hartree
43	BD(1)C16(H19) 16s(24.10%)p3.15(75.83%)d0.00(0.06%)	1.235024355	-0.118177798 Hartree
44	BD(1)H19(C16) 19s(100.00%)	0.763989147	0.101642111 Hartree
45	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999183522	-10.047261805 Hartree
46	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999059761	-10.033451874 Hartree
47	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999013446	-10.031855975 Hartree
48	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999025148	-10.030893597 Hartree
49	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999048194	-10.031660421 Hartree
50	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999184832	-10.046439657 Hartree
51	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999432347	-10.041311188 Hartree
52	CR(1)C16 s(100.00%)p0.00(0.00%)	1.999416398	-10.038495760 Hartree
53	RY*(1)C1 s(0.39%)p99.99(93.59%)d15.57(6.02%)	0.004843291	1.097882320 Hartree
54	RY*(2)C1 s(0.89%)p99.99(92.81%)d7.12(6.31%)	0.002687172	0.878939888 Hartree
55	RY*(3)C1 s(0.83%)p99.99(92.33%)d8.19(6.84%)	0.001469218	0.874855430 Hartree
56	RY*(4)C1 s(33.39%)p0.04(1.23%)d1.96(65.38%)	0.000616769	1.887077147 Hartree
57	RY*(5)C1 s(44.23%)p0.02(0.93%)d1.24(54.84%)	0.000442052	1.795935611 Hartree
58	RY*(6)C1 s(15.95%)p0.31(4.89%)d4.96(79.16%)	0.000292587	1.932153572 Hartree
59	RY*(7)C1 s(0.00%)p1.00(3.69%)d26.07(96.30%)	0.000207508	2.119882435 Hartree
60	RY*(8)C1 s(0.96%)p5.08(4.85%)d98.60(94.20%)	0.000112756	2.151065035 Hartree
61	RY*(9)C1 s(4.06%)p1.40(5.70%)d22.22(90.24%)	0.000050849	2.106631047 Hartree
62	RY*(10)C1 s(99.33%)p0.00(0.15%)d0.01(0.52%)	0.000016136	4.277856788 Hartree
63	RY*(1)C2 s(0.11%)p99.99(90.56%)d88.52(9.34%)	0.004023662	1.251119485 Hartree
64	RY*(2)C2 s(2.87%)p30.92(88.63%)d2.96(8.50%)	0.003194695	0.809748417 Hartree
65	RY*(3)C2 s(12.33%)p6.93(85.49%)d0.18(2.17%)	0.002196242	0.749096392 Hartree
66	RY*(4)C2 s(81.46%)p0.14(11.36%)d0.09(7.18%)	0.000757793	1.139000296 Hartree
67	RY*(5)C2 s(4.96%)p0.78(3.88%)d18.39(91.16%)	0.000160130	2.200509990 Hartree
68	RY*(6)C2 s(4.14%)p1.00(4.15%)d22.13(91.70%)	0.000081305	2.112378326 Hartree
69	RY*(7)C2 s(91.99%)p0.01(0.86%)d0.08(7.15%)	0.000015079	4.122625456 Hartree
70	RY*(8)C2 s(1.34%)p2.85(3.83%)d70.56(94.82%)	0.000014697	1.940971027 Hartree
71	RY*(9)C2 s(0.82%)p10.25(8.37%)d99.99(90.82%)	0.000016353	2.133801836 Hartree
72	RY*(10)C2 s(0.05%)p57.58(3.01%)d99.99(96.94%)	0.000013452	2.136677888 Hartree
73	RY*(1)C3 s(0.29%)p99.99(92.27%)d25.94(7.44%)	0.004640481	1.258397506 Hartree
74	RY*(2)C3 s(1.95%)p49.20(95.79%)d1.16(2.26%)	0.003001191	0.734412527 Hartree
75	RY*(3)C3 s(0.29%)p99.99(48.15%)d99.99(51.56%)	0.000865079	1.311375247 Hartree
76	RY*(4)C3 s(90.95%)p0.05(4.88%)d0.05(4.17%)	0.000288525	1.058813406 Hartree
77	RY*(5)C3 s(4.03%)p5.26(21.19%)d18.57(74.78%)	0.000124832	1.860356459 Hartree
78	RY*(6)C3 s(7.00%)p3.50(24.50%)d9.79(68.50%)	0.000091257	1.953069068 Hartree
79	RY*(7)C3 s(51.28%)p0.01(0.60%)d0.94(48.12%)	0.000039745	3.345870753 Hartree
80	RY*(8)C3 s(8.16%)p0.86(7.01%)d10.40(84.83%)	0.000015586	2.279277861 Hartree
81	RY*(9)C3 s(0.86%)p5.50(4.71%)d99.99(94.43%)	0.000001334	1.818135521 Hartree
82	RY*(10)C3 s(35.24%)p0.03(1.04%)d1.81(63.72%)	0.000008830	2.867059026 Hartree
83	RY*(1)C4 s(0.09%)p99.99(92.15%)d83.61(7.75%)	0.004559641	1.258055089 Hartree
84	RY*(2)C4 s(2.87%)p33.13(95.09%)d0.71(2.04%)	0.003018612	0.732557057 Hartree
85	RY*(3)C4 s(0.21%)p99.99(42.80%)d99.99(56.99%)	0.000798474	1.382460434 Hartree
86	RY*(4)C4 s(93.57%)p0.03(2.91%)d0.04(3.52%)	0.000315504	1.105712275 Hartree
87	RY*(5)C4 s(2.29%)p11.14(25.56%)d31.45(72.15%)	0.000140052	1.827171072 Hartree
88	RY*(6)C4 s(4.04%)p6.49(26.23%)d17.25(69.73%)	0.000068975	1.857456397 Hartree
89	RY*(7)C4 s(50.09%)p0.00(0.22%)d0.99(49.69%)	0.000039937	3.354352658 Hartree
90	RY*(8)C4 s(16.87%)p0.17(2.87%)d4.76(80.26%)	0.000008664	2.412550687 Hartree
91	RY*(9)C4 s(3.92%)p1.90(7.43%)d22.64(88.65%)	0.000011717	2.097626534 Hartree
92	RY*(10)C4 s(26.08%)p0.19(4.90%)d2.65(69.02%)	0.000006393	2.479082268 Hartree
93	RY*(1)C5 s(0.02%)p99.99(90.50%)d99.99(9.48%)	0.003991893	1.263551152 Hartree
94	RY*(2)C5 s(0.74%)p99.99(93.80%)d7.35(5.45%)	0.002673564	0.813608950 Hartree
95	RY*(3)C5 s(5.53%)p15.50(85.75%)d1.58(8.72%)	0.002309136	0.781622210 Hartree
96	RY*(4)C5 s(91.81%)p0.05(4.50%)d0.04(3.69%)	0.000644072	1.054446772 Hartree
97	RY*(5)C5 s(10.07%)p0.27(2.72%)d8.66(87.21%)	0.000115255	2.349739548 Hartree
98	RY*(6)C5 s(3.56%)p1.63(5.79%)d25.49(90.65%)	0.000085549	2.051452351 Hartree
99	RY*(7)C5 s(16.48%)p0.45(7.35%)d4.62(76.17%)	0.000030749	2.464031741 Hartree
100	RY*(8)C5 s(3.66%)p0.61(2.25%)d25.68(94.09%)	0.000024702	2.378608277 Hartree
101	RY*(9)C5 s(61.11%)p0.05(2.87%)d0.59(36.02%)	0.000009222	3.378170189 Hartree
102	RY*(10)C5 s(7.08%)p0.65(4.60%)d12.48(88.32%)	0.000002200	2.042885634 Hartree
103	RY*(1)C6 s(1.70%)p54.63(92.64%)d3.34(5.67%)	0.004351830	1.064112591 Hartree
104	RY*(2)C6 s(0.04%)p99.99(90.82%)d99.99(9.14%)	0.002970543	0.989741786 Hartree
105	RY*(3)C6 s(5.48%)p14.88(81.58%)d2.36(12.94%)	0.001520567	0.952476336 Hartree
106	RY*(4)C6 s(53.10%)p0.07(3.59%)d0.82(43.31%)	0.000631986	1.713632131 Hartree
107	RY*(5)C6 s(9.49%)p0.46(4.40%)d9.07(86.11%)	0.000353161	1.863681392 Hartree
108	RY*(6)C6 s(26.79%)p0.12(3.25%)d2.61(69.96%)	0.000254091	1.911434080 Hartree
109	RY*(7)C6 s(0.01%)p1.00(10.67%)d8.37(89.33%)	0.000228264	2.122554440 Hartree
110	RY*(8)C6 s(1.54%)p2.32(3.57%)d61.78(94.90%)	0.000109286	2.204198443 Hartree
111	RY*(9)C6 s(99.12%)p0.00(0.09%)d0.01(0.79%)	0.000017652	4.290898337 Hartree
112	RY*(10)C6 s(2.74%)p3.51(9.61%)d32.01(87.65%)	0.000013205	2.020845558 Hartree
113	RY*(1)C7 s(0.14%)p99.99(88.97%)d79.32(10.89%)	0.002363467	0.915145168 Hartree
114	RY*(2)C7 s(2.05%)p40.58(83.18%)d7.21(14.77%)	0.001695726	0.959453124 Hartree
115	RY*(3)C7 s(34.34%)p1.74(59.68%)d0.17(5.98%)	0.000457562	0.927313498 Hartree
116	RY*(4)C7 s(49.47%)p0.77(38.06%)d0.25(12.47%)	0.000127987	1.306022373 Hartree
117	RY*(5)C7 s(4.95%)p1.85(9.15%)d17.37(85.90%)	0.000040400	1.937994129 Hartree
118	RY*(6)C7 s(0.78%)p0.72(0.56%)d99.99(98.67%)	0.000014522	2.171374269 Hartree
119	RY*(7)C7 s(10.28%)p1.41(14.52%)d7.31(75.19%)	0.000003992	1.747718588 Hartree
120	RY*(8)C7 s(0.00%)p1.00(0.29%)d99.99(99.71%)	0.000009591	2.003612635 Hartree
121	RY*(9)C7 s(96.88%)p0.02(2.13%)d0.01(0.99%)	0.000000775	3.983353497 Hartree
122	RY*(10)C7 s(1.16%)p3.16(3.65%)d82.32(95.19%)	0.000005554	1.962121155 Hartree
123	RY*(1)H8 s(100.00%)	0.000969674	0.661633799 Hartree
124	RY*(1)H9 s(100.00%)	0.000896165	0.662140823 Hartree
125	RY*(1)H10 s(100.00%)	0.001032782	0.698699527 Hartree
126	RY*(1)H11 s(100.00%)	0.002460580	0.676686072 Hartree
127	RY*(1)H12 s(100.00%)	0.001083427	0.595657446 Hartree
128	RY*(1)H13 s(100.00%)	0.001010210	0.576325163 Hartree
129	RY*(1)H14 s(100.00%)	0.000975103	0.577478326 Hartree
130	RY*(1)H15 s(100.00%)	0.001003812	0.587336412 Hartree
131	RY*(1)C16 s(6.63%)p12.87(85.35%)d1.21(8.02%)	0.002135027	0.902485382 Hartree
132	RY*(2)C16 s(1.38%)p59.76(82.26%)d11.89(16.37%)	0.001680831	0.977348887 Hartree
133	RY*(3)C16 s(31.00%)p1.76(54.68%)d0.46(14.32%)	0.000645540	1.034283330 Hartree
134	RY*(4)C16 s(54.50%)p0.71(38.61%)d0.13(6.90%)	0.000161334	1.222690706 Hartree
135	RY*(5)C16 s(0.02%)p99.99(20.68%)d99.99(79.30%)	0.000071330	1.803473717 Hartree
136	RY*(6)C16 s(4.87%)p2.19(10.65%)d17.36(84.49%)	0.000024685	1.918826713 Hartree
137	RY*(7)C16 s(98.17%)p0.01(1.42%)d0.00(0.41%)	0.000001348	4.066189515 Hartree
138	RY*(8)C16 s(0.27%)p2.36(0.63%)d99.99(99.10%)	0.000007788	2.006527470 Hartree
139	RY*(9)C16 s(0.88%)p1.08(0.95%)d99.99(98.16%)	0.000005639	1.939670826 Hartree
140	RY*(10)C16 s(2.33%)p2.13(4.96%)d39.85(92.72%)	0.000008360	2.066337966 Hartree
141	RY*(1)H17 s(100.00%)	0.000919704	0.697607766 Hartree
142	RY*(1)H18 s(100.00%)	0.000876299	0.661213583 Hartree
143	RY*(1)H19 s(100.00%)	0.001160576	0.685105229 Hartree
144	RY*(1)H20 s(100.00%)	0.001832266	0.658682033 Hartree

Natural Bond Orbitals

Display Range		- / 144
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	5366, 5367	1.975171624	-0.591611482 Hartree
2	BD(1)C1-C6	5368, 5369	1.972055364	-0.567892238 Hartree
3	BD(1)C1-C16	5370, 5371	1.975810962	-0.570857096 Hartree
4	BD(1)C1-H20	5372, 5373	1.970464694	-0.474616976 Hartree
5	BD(1)C2-C3	5374, 5375	1.984074280	-0.711108085 Hartree
6	BD(2)C2-C3	5376, 5377	1.918426546	-0.252187254 Hartree
7	BD(1)C2-H15	5378, 5379	1.981976663	-0.506105113 Hartree
8	BD(1)C3-C4	5380, 5381	1.978038011	-0.629414558 Hartree
9	BD(1)C3-H14	5382, 5383	1.981277543	-0.505568963 Hartree
10	BD(1)C4-C5	5384, 5385	1.983911564	-0.710614621 Hartree
11	BD(2)C4-C5	5386, 5387	1.919835596	-0.252477443 Hartree
12	BD(1)C4-H13	5388, 5389	1.981359244	-0.505986589 Hartree
13	BD(1)C5-C6	5390, 5391	1.975894350	-0.593114045 Hartree
14	BD(1)C5-H12	5392, 5393	1.982462412	-0.506470300 Hartree
15	BD(1)C6-C7	5394, 5395	1.984017968	-0.582219942 Hartree
16	BD(1)C6-H11	5396, 5397	1.957477582	-0.465537259 Hartree
17	BD(1)C7-H8	5398, 5399	1.989176120	-0.486913233 Hartree
18	BD(1)C7-H9	5400, 5401	1.990568041	-0.487898499 Hartree
19	BD(1)C7-H10	5402, 5403	1.990891922	-0.487941317 Hartree
20	BD(1)C16-H17	5404, 5405	1.988107014	-0.485140597 Hartree
21	BD(1)C16-H18	5406, 5407	1.988761078	-0.483757815 Hartree
22	BD(1)C16-H19	5408, 5409	1.991156397	-0.482389916 Hartree
23	CR(1)C1	5410	1.999183522	-10.047261805 Hartree
24	CR(1)C2	5411	1.999059761	-10.033451874 Hartree
25	CR(1)C3	5412	1.999013446	-10.031855975 Hartree
26	CR(1)C4	5413	1.999025148	-10.030893597 Hartree
27	CR(1)C5	5414	1.999048194	-10.031660421 Hartree
28	CR(1)C6	5415	1.999184832	-10.046439657 Hartree
29	CR(1)C7	5416	1.999432347	-10.041311188 Hartree
30	CR(1)C16	5417	1.999416398	-10.038495760 Hartree
31	RY*(1)C1	5418	0.004843291	1.097882320 Hartree
32	RY*(2)C1	5419	0.002687172	0.878939888 Hartree
33	RY*(3)C1	5420	0.001469218	0.874855430 Hartree
34	RY*(4)C1	5421	0.000616769	1.887077147 Hartree
35	RY*(5)C1	5422	0.000442052	1.795935611 Hartree
36	RY*(6)C1	5423	0.000292587	1.932153572 Hartree
37	RY*(7)C1	5424	0.000207508	2.119882435 Hartree
38	RY*(8)C1	5425	0.000112756	2.151065035 Hartree
39	RY*(9)C1	5426	0.000050849	2.106631047 Hartree
40	RY*(10)C1	5427	0.000016136	4.277856788 Hartree
41	RY*(1)C2	5428	0.004023662	1.251119485 Hartree
42	RY*(2)C2	5429	0.003194695	0.809748417 Hartree
43	RY*(3)C2	5430	0.002196242	0.749096392 Hartree
44	RY*(4)C2	5431	0.000757793	1.139000296 Hartree
45	RY*(5)C2	5432	0.000160130	2.200509990 Hartree
46	RY*(6)C2	5433	0.000081305	2.112378326 Hartree
47	RY*(7)C2	5434	0.000015079	4.122625456 Hartree
48	RY*(8)C2	5435	0.000014697	1.940971027 Hartree
49	RY*(9)C2	5436	0.000016353	2.133801836 Hartree
50	RY*(10)C2	5437	0.000013452	2.136677888 Hartree
51	RY*(1)C3	5438	0.004640481	1.258397506 Hartree
52	RY*(2)C3	5439	0.003001191	0.734412527 Hartree
53	RY*(3)C3	5440	0.000865079	1.311375247 Hartree
54	RY*(4)C3	5441	0.000288525	1.058813406 Hartree
55	RY*(5)C3	5442	0.000124832	1.860356459 Hartree
56	RY*(6)C3	5443	0.000091257	1.953069068 Hartree
57	RY*(7)C3	5444	0.000039745	3.345870753 Hartree
58	RY*(8)C3	5445	0.000015586	2.279277861 Hartree
59	RY*(9)C3	5446	0.000001334	1.818135521 Hartree
60	RY*(10)C3	5447	0.000008830	2.867059026 Hartree
61	RY*(1)C4	5448	0.004559641	1.258055089 Hartree
62	RY*(2)C4	5449	0.003018612	0.732557057 Hartree
63	RY*(3)C4	5450	0.000798474	1.382460434 Hartree
64	RY*(4)C4	5451	0.000315504	1.105712275 Hartree
65	RY*(5)C4	5452	0.000140052	1.827171072 Hartree
66	RY*(6)C4	5453	0.000068975	1.857456397 Hartree
67	RY*(7)C4	5454	0.000039937	3.354352658 Hartree
68	RY*(8)C4	5455	0.000008664	2.412550687 Hartree
69	RY*(9)C4	5456	0.000011717	2.097626534 Hartree
70	RY*(10)C4	5457	0.000006393	2.479082268 Hartree
71	RY*(1)C5	5458	0.003991893	1.263551152 Hartree
72	RY*(2)C5	5459	0.002673564	0.813608950 Hartree
73	RY*(3)C5	5460	0.002309136	0.781622210 Hartree
74	RY*(4)C5	5461	0.000644072	1.054446772 Hartree
75	RY*(5)C5	5462	0.000115255	2.349739548 Hartree
76	RY*(6)C5	5463	0.000085549	2.051452351 Hartree
77	RY*(7)C5	5464	0.000030749	2.464031741 Hartree
78	RY*(8)C5	5465	0.000024702	2.378608277 Hartree
79	RY*(9)C5	5466	0.000009222	3.378170189 Hartree
80	RY*(10)C5	5467	0.000002200	2.042885634 Hartree
81	RY*(1)C6	5468	0.004351830	1.064112591 Hartree
82	RY*(2)C6	5469	0.002970543	0.989741786 Hartree
83	RY*(3)C6	5470	0.001520567	0.952476336 Hartree
84	RY*(4)C6	5471	0.000631986	1.713632131 Hartree
85	RY*(5)C6	5472	0.000353161	1.863681392 Hartree
86	RY*(6)C6	5473	0.000254091	1.911434080 Hartree
87	RY*(7)C6	5474	0.000228264	2.122554440 Hartree
88	RY*(8)C6	5475	0.000109286	2.204198443 Hartree
89	RY*(9)C6	5476	0.000017652	4.290898337 Hartree
90	RY*(10)C6	5477	0.000013205	2.020845558 Hartree
91	RY*(1)C7	5478	0.002363467	0.915145168 Hartree
92	RY*(2)C7	5479	0.001695726	0.959453124 Hartree
93	RY*(3)C7	5480	0.000457562	0.927313498 Hartree
94	RY*(4)C7	5481	0.000127987	1.306022373 Hartree
95	RY*(5)C7	5482	0.000040400	1.937994129 Hartree
96	RY*(6)C7	5483	0.000014522	2.171374269 Hartree
97	RY*(7)C7	5484	0.000003992	1.747718588 Hartree
98	RY*(8)C7	5485	0.000009591	2.003612635 Hartree
99	RY*(9)C7	5486	0.000000775	3.983353497 Hartree
100	RY*(10)C7	5487	0.000005554	1.962121155 Hartree
101	RY*(1)H8	5488	0.000969674	0.661633799 Hartree
102	RY*(1)H9	5489	0.000896165	0.662140823 Hartree
103	RY*(1)H10	5490	0.001032782	0.698699527 Hartree
104	RY*(1)H11	5491	0.002460580	0.676686072 Hartree
105	RY*(1)H12	5492	0.001083427	0.595657446 Hartree
106	RY*(1)H13	5493	0.001010210	0.576325163 Hartree
107	RY*(1)H14	5494	0.000975103	0.577478326 Hartree
108	RY*(1)H15	5495	0.001003812	0.587336412 Hartree
109	RY*(1)C16	5496	0.002135027	0.902485382 Hartree
110	RY*(2)C16	5497	0.001680831	0.977348887 Hartree
111	RY*(3)C16	5498	0.000645540	1.034283330 Hartree
112	RY*(4)C16	5499	0.000161334	1.222690706 Hartree
113	RY*(5)C16	5500	0.000071330	1.803473717 Hartree
114	RY*(6)C16	5501	0.000024685	1.918826713 Hartree
115	RY*(7)C16	5502	0.000001348	4.066189515 Hartree
116	RY*(8)C16	5503	0.000007788	2.006527470 Hartree
117	RY*(9)C16	5504	0.000005639	1.939670826 Hartree
118	RY*(10)C16	5505	0.000008360	2.066337966 Hartree
119	RY*(1)H17	5506	0.000919704	0.697607766 Hartree
120	RY*(1)H18	5507	0.000876299	0.661213583 Hartree
121	RY*(1)H19	5508	0.001160576	0.685105229 Hartree
122	RY*(1)H20	5509	0.001832266	0.658682033 Hartree
123	BD*(1)C1-C2		0.021698791	0.429008663 Hartree
124	BD*(1)C1-C6		0.027380413	0.383702407 Hartree
125	BD*(1)C1-C16		0.021748598	0.381483300 Hartree
126	BD*(1)C1-H20		0.016696697	0.461052470 Hartree
127	BD*(1)C2-C3		0.013306555	0.670654919 Hartree
128	BD*(2)C2-C3		0.086888714	0.069835768 Hartree
129	BD*(1)C2-H15		0.013226473	0.485502483 Hartree
130	BD*(1)C3-C4		0.020004858	0.505516582 Hartree
131	BD*(1)C3-H14		0.013322288	0.484769856 Hartree
132	BD*(1)C4-C5		0.012644733	0.675062540 Hartree
133	BD*(2)C4-C5		0.088442996	0.070213030 Hartree
134	BD*(1)C4-H13		0.013291780	0.484768605 Hartree
135	BD*(1)C5-C6		0.024256555	0.431678711 Hartree
136	BD*(1)C5-H12		0.013956412	0.484280941 Hartree
137	BD*(1)C6-C7		0.012151673	0.395842828 Hartree
138	BD*(1)C6-H11		0.023444263	0.448875898 Hartree
139	BD*(1)C7-H8		0.005600595	0.456970339 Hartree
140	BD*(1)C7-H9		0.005685326	0.456395624 Hartree
141	BD*(1)C7-H10		0.008411404	0.456772853 Hartree
142	BD*(1)C16-H17		0.007346876	0.463443019 Hartree
143	BD*(1)C16-H18		0.005082702	0.461271964 Hartree
144	BD*(1)C16-H19		0.007857105	0.465854229 Hartree

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TRUST EVERYONE, BUT CUT THE CARDS.

WebMO Job Summary

610668: C8H12, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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