WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₆H₁₄
Symmetry	C2H
Basis	6-31G(d)
RB3LYP Energy	-237.085508231 Hartree
Dipole Moment	0.0000 Debye
Server	batch (116093)
CPU time	8.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	14.5798722	0.48633218785
b	1.1253555	0.03753781891
c	1.0868388	0.03625304009

Partial Charges

Atom	Symbol	Charge
1	C	-0.441177
2	C	-0.246741
3	C	-0.245307
4	C	-0.245307
5	C	-0.246741
6	C	-0.441177
7	H	0.140901
8	H	0.140790
9	H	0.140790
10	H	0.129582
11	H	0.129582
12	H	0.125790
13	H	0.125790
14	H	0.125790
15	H	0.125790
16	H	0.129582
17	H	0.129582
18	H	0.140901
19	H	0.140790
20	H	0.140790

Molecular Orbitals

Display Range		- / 118
Orbital	Symmetry	Occupancy	Energy	Actions
1	BU	2	-10.17588 Hartree
2	AG	2	-10.17588 Hartree
3	AG	2	-10.17368 Hartree
4	BU	2	-10.17347 Hartree
5	BU	2	-10.16987 Hartree
6	AG	2	-10.16987 Hartree
7	AG	2	-0.79892 Hartree
8	BU	2	-0.76130 Hartree
9	AG	2	-0.70300 Hartree
10	BU	2	-0.63358 Hartree
11	AG	2	-0.57764 Hartree
12	BU	2	-0.57015 Hartree
13	AU	2	-0.47321 Hartree
14	BG	2	-0.44035 Hartree
15	AG	2	-0.42900 Hartree
16	BU	2	-0.41549 Hartree
17	AU	2	-0.39476 Hartree
18	BU	2	-0.37566 Hartree
19	AG	2	-0.37359 Hartree
20	BG	2	-0.35090 Hartree
21	BU	2	-0.33675 Hartree
22	AU	2	-0.32374 Hartree
23	AG	2	-0.32022 Hartree
24	BG	2	-0.31664 Hartree
25	AG	2	-0.30426 Hartree
26	AG	0	0.09277 Hartree
27	BU	0	0.10458 Hartree
28	AU	0	0.12308 Hartree
29	BU	0	0.13237 Hartree
30	AG	0	0.13696 Hartree
31	BG	0	0.16286 Hartree
32	AG	0	0.16861 Hartree
33	BU	0	0.16941 Hartree
34	BU	0	0.18635 Hartree
35	AU	0	0.19180 Hartree
36	AG	0	0.19433 Hartree
37	BG	0	0.20004 Hartree
38	AU	0	0.20568 Hartree
39	BG	0	0.20673 Hartree
40	BU	0	0.22956 Hartree
41	AG	0	0.24333 Hartree
42	BU	0	0.26532 Hartree
43	AG	0	0.28158 Hartree
44	BU	0	0.29358 Hartree
45	AG	0	0.49409 Hartree
46	BU	0	0.49779 Hartree
47	AG	0	0.51195 Hartree
48	BG	0	0.55119 Hartree
49	AU	0	0.56046 Hartree
50	AU	0	0.57718 Hartree
51	BU	0	0.58633 Hartree
52	AG	0	0.60595 Hartree
53	BU	0	0.62926 Hartree
54	BG	0	0.65300 Hartree
55	AG	0	0.69033 Hartree
56	BU	0	0.69297 Hartree
57	AG	0	0.72661 Hartree
58	AU	0	0.76961 Hartree
59	BU	0	0.79514 Hartree
60	BU	0	0.82026 Hartree
61	BG	0	0.82094 Hartree
62	AU	0	0.84918 Hartree
63	AG	0	0.88252 Hartree
64	BG	0	0.88652 Hartree
65	BU	0	0.90547 Hartree
66	AG	0	0.90606 Hartree
67	AU	0	0.92605 Hartree
68	BG	0	0.93672 Hartree
69	BU	0	0.94185 Hartree
70	BU	0	0.95386 Hartree
71	AU	0	0.95570 Hartree
72	AG	0	0.96369 Hartree
73	AG	0	0.96975 Hartree
74	BU	0	0.99199 Hartree
75	AG	0	1.00648 Hartree
76	AG	0	1.01882 Hartree
77	BG	0	1.15022 Hartree
78	BU	0	1.29647 Hartree
79	AG	0	1.40668 Hartree
80	AU	0	1.40676 Hartree
81	BU	0	1.45693 Hartree
82	BU	0	1.46021 Hartree
83	AG	0	1.52507 Hartree
84	AG	0	1.55159 Hartree
85	BU	0	1.64081 Hartree
86	BG	0	1.75869 Hartree
87	AG	0	1.82603 Hartree
88	BU	0	1.87299 Hartree
89	AU	0	1.87593 Hartree
90	AG	0	1.90062 Hartree
91	AG	0	1.93854 Hartree
92	BG	0	1.94775 Hartree
93	BU	0	1.95444 Hartree
94	BU	0	2.00335 Hartree
95	AU	0	2.02122 Hartree
96	AG	0	2.03144 Hartree
97	BU	0	2.07200 Hartree
98	BG	0	2.10590 Hartree
99	AG	0	2.22870 Hartree
100	BG	0	2.23338 Hartree
101	AU	0	2.25576 Hartree
102	BU	0	2.32640 Hartree
103	AU	0	2.33570 Hartree
104	BG	0	2.33924 Hartree
105	AU	0	2.42615 Hartree
106	BG	0	2.42881 Hartree
107	AG	0	2.45126 Hartree
108	AG	0	2.56701 Hartree
109	BU	0	2.60685 Hartree
110	BU	0	2.63347 Hartree
111	AG	0	2.77680 Hartree
112	BU	0	2.82296 Hartree
113	AG	0	4.11704 Hartree
114	BU	0	4.18837 Hartree
115	AG	0	4.28539 Hartree
116	BU	0	4.36633 Hartree
117	AG	0	4.44780 Hartree
118	BU	0	4.56176 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.67364
2	C	-0.45380
3	C	-0.45358
4	C	-0.45358
5	C	-0.45380
6	C	-0.67364
7	H	0.23204
8	H	0.22421
9	H	0.22421
10	H	0.22617
11	H	0.22617
12	H	0.22411
13	H	0.22411
14	H	0.22411
15	H	0.22411
16	H	0.22617
17	H	0.22617
18	H	0.23204
19	H	0.22421
20	H	0.22421

Natural Atomic Orbitals

Display Range		- / 118
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997212	-10.169854018 Hartree
2	C1 Val(2s)	1.106212754	-0.176168227 Hartree
3	C1 Ryd(3s)	0.000276621	1.280266501 Hartree
4	C1 Ryd(4s)	0.000027586	4.255022240 Hartree
5	C1 Val(2p)	1.189925862	-0.061929278 Hartree
6	C1 Ryd(3p)	0.001190669	0.642128444 Hartree
7	C1 Val(2p)	1.133352642	-0.052541445 Hartree
8	C1 Ryd(3p)	0.001360009	0.634413369 Hartree
9	C1 Val(2p)	1.236051392	-0.070734098 Hartree
10	C1 Ryd(3p)	0.001031902	0.656598675 Hartree
11	C1 Ryd(3d)	0.001110783	2.216978999 Hartree
12	C1 Ryd(3d)	0.001613302	2.186594979 Hartree
13	C1 Ryd(3d)	0.000091366	1.822323185 Hartree
14	C1 Ryd(3d)	0.000482299	1.927078357 Hartree
15	C1 Ryd(3d)	0.000915225	2.088269191 Hartree
16	C2 Cor(1s)	1.999997167	-10.175846604 Hartree
17	C2 Val(2s)	1.040264453	-0.152508173 Hartree
18	C2 Ryd(3s)	0.000743550	1.391736625 Hartree
19	C2 Ryd(4s)	0.000041429	4.333807586 Hartree
20	C2 Val(2p)	1.140593890	-0.051552635 Hartree
21	C2 Ryd(3p)	0.000988369	0.653843116 Hartree
22	C2 Val(2p)	1.029183132	-0.031691458 Hartree
23	C2 Ryd(3p)	0.001482102	0.689214067 Hartree
24	C2 Val(2p)	1.233704599	-0.068281890 Hartree
25	C2 Ryd(3p)	0.002701448	0.812572012 Hartree
26	C2 Ryd(3d)	0.000764108	2.277979443 Hartree
27	C2 Ryd(3d)	0.001781463	2.205413850 Hartree
28	C2 Ryd(3d)	0.000201396	1.880409250 Hartree
29	C2 Ryd(3d)	0.000583283	2.005890307 Hartree
30	C2 Ryd(3d)	0.000767406	2.114603265 Hartree
31	C3 Cor(1s)	1.999997233	-10.173551184 Hartree
32	C3 Val(2s)	1.036272263	-0.147348622 Hartree
33	C3 Ryd(3s)	0.000867755	1.420844398 Hartree
34	C3 Ryd(4s)	0.000042605	4.326198957 Hartree
35	C3 Val(2p)	1.141310857	-0.050755136 Hartree
36	C3 Ryd(3p)	0.001255730	0.685352986 Hartree
37	C3 Val(2p)	1.031830440	-0.030795544 Hartree
38	C3 Ryd(3p)	0.002152458	0.756799198 Hartree
39	C3 Val(2p)	1.232890802	-0.069083060 Hartree
40	C3 Ryd(3p)	0.002852243	0.856445765 Hartree
41	C3 Ryd(3d)	0.000771125	2.287464262 Hartree
42	C3 Ryd(3d)	0.001803447	2.204878588 Hartree
43	C3 Ryd(3d)	0.000197245	1.890935056 Hartree
44	C3 Ryd(3d)	0.000591549	2.016319073 Hartree
45	C3 Ryd(3d)	0.000740742	2.126724808 Hartree
46	C4 Cor(1s)	1.999997233	-10.173551184 Hartree
47	C4 Val(2s)	1.036272263	-0.147348622 Hartree
48	C4 Ryd(3s)	0.000867755	1.420844398 Hartree
49	C4 Ryd(4s)	0.000042605	4.326198957 Hartree
50	C4 Val(2p)	1.141310857	-0.050755136 Hartree
51	C4 Ryd(3p)	0.001255730	0.685352986 Hartree
52	C4 Val(2p)	1.031830440	-0.030795544 Hartree
53	C4 Ryd(3p)	0.002152458	0.756799198 Hartree
54	C4 Val(2p)	1.232890802	-0.069083060 Hartree
55	C4 Ryd(3p)	0.002852243	0.856445765 Hartree
56	C4 Ryd(3d)	0.000771125	2.287464262 Hartree
57	C4 Ryd(3d)	0.001803447	2.204878588 Hartree
58	C4 Ryd(3d)	0.000197245	1.890935056 Hartree
59	C4 Ryd(3d)	0.000591549	2.016319073 Hartree
60	C4 Ryd(3d)	0.000740742	2.126724808 Hartree
61	C5 Cor(1s)	1.999997167	-10.175846604 Hartree
62	C5 Val(2s)	1.040264453	-0.152508173 Hartree
63	C5 Ryd(3s)	0.000743550	1.391736626 Hartree
64	C5 Ryd(4s)	0.000041429	4.333807596 Hartree
65	C5 Val(2p)	1.140593890	-0.051552635 Hartree
66	C5 Ryd(3p)	0.000988369	0.653843116 Hartree
67	C5 Val(2p)	1.029183132	-0.031691458 Hartree
68	C5 Ryd(3p)	0.001482102	0.689214067 Hartree
69	C5 Val(2p)	1.233704599	-0.068281890 Hartree
70	C5 Ryd(3p)	0.002701448	0.812572012 Hartree
71	C5 Ryd(3d)	0.000764108	2.277979443 Hartree
72	C5 Ryd(3d)	0.001781463	2.205413850 Hartree
73	C5 Ryd(3d)	0.000201396	1.880409250 Hartree
74	C5 Ryd(3d)	0.000583283	2.005890307 Hartree
75	C5 Ryd(3d)	0.000767406	2.114603265 Hartree
76	C6 Cor(1s)	1.999997212	-10.169854018 Hartree
77	C6 Val(2s)	1.106212754	-0.176168227 Hartree
78	C6 Ryd(3s)	0.000276621	1.280266502 Hartree
79	C6 Ryd(4s)	0.000027586	4.255022230 Hartree
80	C6 Val(2p)	1.189925862	-0.061929278 Hartree
81	C6 Ryd(3p)	0.001190669	0.642128444 Hartree
82	C6 Val(2p)	1.133352642	-0.052541445 Hartree
83	C6 Ryd(3p)	0.001360009	0.634413369 Hartree
84	C6 Val(2p)	1.236051392	-0.070734098 Hartree
85	C6 Ryd(3p)	0.001031902	0.656598675 Hartree
86	C6 Ryd(3d)	0.001110783	2.216978999 Hartree
87	C6 Ryd(3d)	0.001613302	2.186594979 Hartree
88	C6 Ryd(3d)	0.000091366	1.822323185 Hartree
89	C6 Ryd(3d)	0.000482299	1.927078357 Hartree
90	C6 Ryd(3d)	0.000915225	2.088269191 Hartree
91	H7 Val(1s)	0.767168829	0.108506255 Hartree
92	H7 Ryd(2s)	0.000795009	0.661929809 Hartree
93	H8 Val(1s)	0.774727188	0.103838119 Hartree
94	H8 Ryd(2s)	0.001063257	0.675268077 Hartree
95	H9 Val(1s)	0.774727188	0.103838119 Hartree
96	H9 Ryd(2s)	0.001063257	0.675268077 Hartree
97	H10 Val(1s)	0.772207241	0.107009424 Hartree
98	H10 Ryd(2s)	0.001627490	0.682243091 Hartree
99	H11 Val(1s)	0.772207241	0.107009424 Hartree
100	H11 Ryd(2s)	0.001627490	0.682243091 Hartree
101	H12 Val(1s)	0.774130442	0.104321727 Hartree
102	H12 Ryd(2s)	0.001755507	0.692783237 Hartree
103	H13 Val(1s)	0.774130442	0.104321727 Hartree
104	H13 Ryd(2s)	0.001755507	0.692783237 Hartree
105	H14 Val(1s)	0.774130442	0.104321727 Hartree
106	H14 Ryd(2s)	0.001755507	0.692783237 Hartree
107	H15 Val(1s)	0.774130442	0.104321727 Hartree
108	H15 Ryd(2s)	0.001755507	0.692783237 Hartree
109	H16 Val(1s)	0.772207241	0.107009424 Hartree
110	H16 Ryd(2s)	0.001627490	0.682243091 Hartree
111	H17 Val(1s)	0.772207241	0.107009424 Hartree
112	H17 Ryd(2s)	0.001627490	0.682243091 Hartree
113	H18 Val(1s)	0.767168829	0.108506255 Hartree
114	H18 Ryd(2s)	0.000795009	0.661929809 Hartree
115	H19 Val(1s)	0.774727188	0.103838119 Hartree
116	H19 Ryd(2s)	0.001063257	0.675268077 Hartree
117	H20 Val(1s)	0.774727188	0.103838119 Hartree
118	H20 Ryd(2s)	0.001063257	0.675268077 Hartree

Natural Hybrid Orbitals

Display Range		- / 118
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997212	-10.169854018 Hartree
2	CR(1)C2 s(100.00%)	1.999997167	-10.175846604 Hartree
3	CR(1)C3 s(100.00%)	1.999997233	-10.173551184 Hartree
4	CR(1)C4 s(100.00%)	1.999997233	-10.173551184 Hartree
5	CR(1)C5 s(100.00%)	1.999997167	-10.175846604 Hartree
6	CR(1)C6 s(100.00%)	1.999997212	-10.169854018 Hartree
7	BD(1)C1(C2) 1s(28.86%)p2.46(71.09%)d0.00(0.05%)	0.992786098	-0.047526391 Hartree
8	BD(1)C2(C1) 2s(27.27%)p2.67(72.68%)d0.00(0.05%)	1.003988067	-0.050412688 Hartree
9	BD(1)C1(H18) 1s(23.91%)p3.18(76.01%)d0.00(0.09%)	1.228412293	-0.098528781 Hartree
10	BD(1)H18(C1) 18s(100.00%)	0.767168729	0.108717687 Hartree
11	BD(1)C1(H19) 1s(23.61%)p3.23(76.30%)d0.00(0.09%)	1.224491434	-0.099182200 Hartree
12	BD(1)H19(C1) 19s(100.00%)	0.774725871	0.104599211 Hartree
13	BD(1)C1(H20) 1s(23.61%)p3.23(76.30%)d0.00(0.09%)	1.224491434	-0.099182200 Hartree
14	BD(1)H20(C1) 20s(100.00%)	0.774725871	0.104599211 Hartree
15	BD(1)C2(C3) 2s(27.67%)p2.61(72.29%)d0.00(0.05%)	0.995897302	-0.044783184 Hartree
16	BD(1)C3(C2) 3s(27.70%)p2.61(72.25%)d0.00(0.05%)	1.002315892	-0.045659771 Hartree
17	BD(1)C2(H16) 2s(22.55%)p3.43(77.36%)d0.00(0.09%)	1.224007372	-0.095813493 Hartree
18	BD(1)H16(C2) 16s(100.00%)	0.772201465	0.108610099 Hartree
19	BD(1)C2(H17) 2s(22.55%)p3.43(77.36%)d0.00(0.09%)	1.224007372	-0.095813493 Hartree
20	BD(1)H17(C2) 17s(100.00%)	0.772201465	0.108610099 Hartree
21	BD(1)C3(C4) 3s(27.74%)p2.60(72.21%)d0.00(0.05%)	0.997944417	-0.042855999 Hartree
22	BD(1)C4(C3) 4s(27.74%)p2.60(72.21%)d0.00(0.05%)	0.997944417	-0.042855999 Hartree
23	BD(1)C3(H14) 3s(22.30%)p3.48(77.61%)d0.00(0.09%)	1.222903545	-0.096498585 Hartree
24	BD(1)H14(C3) 14s(100.00%)	0.774123002	0.106124710 Hartree
25	BD(1)C3(H15) 3s(22.30%)p3.48(77.61%)d0.00(0.09%)	1.222903545	-0.096498585 Hartree
26	BD(1)H15(C3) 15s(100.00%)	0.774123002	0.106124710 Hartree
27	BD(1)C4(C5) 4s(27.70%)p2.61(72.25%)d0.00(0.05%)	1.002315892	-0.045659771 Hartree
28	BD(1)C5(C4) 5s(27.67%)p2.61(72.29%)d0.00(0.05%)	0.995897302	-0.044783184 Hartree
29	BD(1)C4(H12) 4s(22.30%)p3.48(77.61%)d0.00(0.09%)	1.222903545	-0.096498585 Hartree
30	BD(1)H12(C4) 12s(100.00%)	0.774123002	0.106124710 Hartree
31	BD(1)C4(H13) 4s(22.30%)p3.48(77.61%)d0.00(0.09%)	1.222903545	-0.096498585 Hartree
32	BD(1)H13(C4) 13s(100.00%)	0.774123002	0.106124710 Hartree
33	BD(1)C5(C6) 5s(27.27%)p2.67(72.68%)d0.00(0.05%)	1.003988067	-0.050412688 Hartree
34	BD(1)C6(C5) 6s(28.86%)p2.46(71.09%)d0.00(0.05%)	0.992786098	-0.047526391 Hartree
35	BD(1)C5(H10) 5s(22.55%)p3.43(77.36%)d0.00(0.09%)	1.224007372	-0.095813493 Hartree
36	BD(1)H10(C5) 10s(100.00%)	0.772201465	0.108610099 Hartree
37	BD(1)C5(H11) 5s(22.55%)p3.43(77.36%)d0.00(0.09%)	1.224007372	-0.095813493 Hartree
38	BD(1)H11(C5) 11s(100.00%)	0.772201465	0.108610099 Hartree
39	BD(1)C6(H7) 6s(23.91%)p3.18(76.01%)d0.00(0.09%)	1.228412293	-0.098528781 Hartree
40	BD(1)H7(C6) 7s(100.00%)	0.767168729	0.108717687 Hartree
41	BD(1)C6(H8) 6s(23.61%)p3.23(76.30%)d0.00(0.09%)	1.224491434	-0.099182200 Hartree
42	BD(1)H8(C6) 8s(100.00%)	0.774725871	0.104599211 Hartree
43	BD(1)C6(H9) 6s(23.61%)p3.23(76.30%)d0.00(0.09%)	1.224491434	-0.099182200 Hartree
44	BD(1)H9(C6) 9s(100.00%)	0.774725871	0.104599211 Hartree
45	RY(1)C1 s(1.80%)p47.69(85.88%)d6.84(12.32%)	0.001959009	0.940052053 Hartree
46	RY(2)C1 s(0.00%)p1.00(79.20%)d0.26(20.80%)	0.001273619	0.997122658 Hartree
47	RY(3)C1 s(77.62%)p0.10(8.03%)d0.18(14.34%)	0.000137825	1.737839966 Hartree
48	RY(4)C1 s(11.73%)p7.38(86.61%)d0.14(1.66%)	0.000076277	0.691388099 Hartree
49	RY(5)C1 s(0.00%)p1.00(5.97%)d15.74(94.03%)	0.000008798	1.790650408 Hartree
50	RY(6)C1 s(13.63%)p0.76(10.41%)d5.57(75.95%)	0.000003808	1.783523499 Hartree
51	RY(7)C1 s(3.88%)p1.02(3.95%)d23.74(92.16%)	0.000000187	2.154462598 Hartree
52	RY(8)C1 s(0.00%)p1.00(14.95%)d5.69(85.05%)	0.000000532	1.872747562 Hartree
53	RY(9)C1 s(68.17%)p0.08(5.19%)d0.39(26.64%)	0.000001050	3.274939528 Hartree
54	RY(10)C1 s(23.17%)p0.00(0.10%)d3.31(76.72%)	0.000000050	2.449994092 Hartree
55	RY(1)C2 s(0.00%)p1.00(87.08%)d0.15(12.92%)	0.002794038	1.082760943 Hartree
56	RY(2)C2 s(9.85%)p8.00(78.77%)d1.16(11.39%)	0.001865559	0.989685080 Hartree
57	RY(3)C2 s(5.67%)p12.59(71.44%)d4.03(22.88%)	0.000819730	1.048334746 Hartree
58	RY(4)C2 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000201426	1.879897569 Hartree
59	RY(5)C2 s(38.42%)p0.15(5.71%)d1.45(55.87%)	0.000135741	2.415834785 Hartree
60	RY(6)C2 s(12.90%)p1.54(19.90%)d5.21(67.20%)	0.000051352	1.833256559 Hartree
61	RY(7)C2 s(56.43%)p0.32(17.88%)d0.46(25.69%)	0.000028990	1.510720699 Hartree
62	RY(8)C2 s(42.61%)p0.14(6.17%)d1.20(51.22%)	0.000002432	2.894478293 Hartree
63	RY(9)C2 s(0.00%)p1.00(13.03%)d6.67(86.97%)	0.000001157	1.931171478 Hartree
64	RY(10)C2 s(34.09%)p0.01(0.31%)d1.92(65.60%)	0.000000091	2.762118073 Hartree
65	RY(1)C3 s(0.00%)p1.00(87.87%)d0.14(12.13%)	0.003044388	1.110216612 Hartree
66	RY(2)C3 s(1.61%)p57.68(92.70%)d3.54(5.69%)	0.002261924	0.889223484 Hartree
67	RY(3)C3 s(19.77%)p3.31(65.36%)d0.75(14.87%)	0.001773669	1.071928791 Hartree
68	RY(4)C3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000197264	1.890868509 Hartree
69	RY(5)C3 s(36.02%)p0.02(0.75%)d1.76(63.23%)	0.000170168	2.366474944 Hartree
70	RY(6)C3 s(56.79%)p0.55(31.47%)d0.21(11.74%)	0.000046660	1.237959557 Hartree
71	RY(7)C3 s(2.27%)p2.37(5.37%)d40.75(92.36%)	0.000011298	2.177214130 Hartree
72	RY(8)C3 s(52.25%)p0.08(4.31%)d0.83(43.44%)	0.000005453	3.142715833 Hartree
73	RY(9)C3 s(0.00%)p1.00(12.25%)d7.16(87.75%)	0.000000952	1.946559847 Hartree
74	RY(10)C3 s(31.25%)p0.01(0.23%)d2.19(68.52%)	0.000000086	2.722331960 Hartree
75	RY(1)C4 s(0.00%)p1.00(87.87%)d0.14(12.13%)	0.003044388	1.110216612 Hartree
76	RY(2)C4 s(1.61%)p57.68(92.70%)d3.54(5.69%)	0.002261924	0.889223484 Hartree
77	RY(3)C4 s(19.77%)p3.31(65.36%)d0.75(14.87%)	0.001773669	1.071928791 Hartree
78	RY(4)C4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000197264	1.890868509 Hartree
79	RY(5)C4 s(36.02%)p0.02(0.75%)d1.76(63.23%)	0.000170168	2.366474945 Hartree
80	RY(6)C4 s(56.79%)p0.55(31.47%)d0.21(11.74%)	0.000046660	1.237959556 Hartree
81	RY(7)C4 s(2.27%)p2.37(5.37%)d40.75(92.36%)	0.000011298	2.177214130 Hartree
82	RY(8)C4 s(52.25%)p0.08(4.31%)d0.83(43.44%)	0.000005453	3.142715836 Hartree
83	RY(9)C4 s(0.00%)p1.00(12.25%)d7.16(87.75%)	0.000000952	1.946559847 Hartree
84	RY(10)C4 s(31.25%)p0.01(0.23%)d2.19(68.52%)	0.000000086	2.722331957 Hartree
85	RY(1)C5 s(0.00%)p1.00(87.08%)d0.15(12.92%)	0.002794038	1.082760943 Hartree
86	RY(2)C5 s(9.85%)p8.00(78.77%)d1.16(11.39%)	0.001865559	0.989685080 Hartree
87	RY(3)C5 s(5.67%)p12.59(71.44%)d4.03(22.88%)	0.000819730	1.048334746 Hartree
88	RY(4)C5 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000201426	1.879897569 Hartree
89	RY(5)C5 s(38.42%)p0.15(5.71%)d1.45(55.87%)	0.000135741	2.415834793 Hartree
90	RY(6)C5 s(12.90%)p1.54(19.90%)d5.21(67.20%)	0.000051352	1.833256563 Hartree
91	RY(7)C5 s(56.43%)p0.32(17.88%)d0.46(25.69%)	0.000028990	1.510720699 Hartree
92	RY(8)C5 s(42.61%)p0.14(6.17%)d1.20(51.22%)	0.000002432	2.894478305 Hartree
93	RY(9)C5 s(0.00%)p1.00(13.03%)d6.67(86.97%)	0.000001157	1.931171478 Hartree
94	RY(10)C5 s(34.09%)p0.01(0.31%)d1.92(65.60%)	0.000000091	2.762118060 Hartree
95	RY(1)C6 s(1.80%)p47.69(85.88%)d6.84(12.32%)	0.001959009	0.940052053 Hartree
96	RY(2)C6 s(0.00%)p1.00(79.20%)d0.26(20.80%)	0.001273619	0.997122658 Hartree
97	RY(3)C6 s(77.62%)p0.10(8.03%)d0.18(14.34%)	0.000137825	1.737839971 Hartree
98	RY(4)C6 s(11.73%)p7.38(86.61%)d0.14(1.66%)	0.000076277	0.691388102 Hartree
99	RY(5)C6 s(0.00%)p1.00(5.97%)d15.74(94.03%)	0.000008798	1.790650408 Hartree
100	RY(6)C6 s(13.63%)p0.76(10.41%)d5.57(75.95%)	0.000003808	1.783523503 Hartree
101	RY(7)C6 s(3.88%)p1.02(3.95%)d23.74(92.16%)	0.000000187	2.154462610 Hartree
102	RY(8)C6 s(0.00%)p1.00(14.95%)d5.69(85.05%)	0.000000532	1.872747562 Hartree
103	RY(9)C6 s(68.17%)p0.08(5.19%)d0.39(26.64%)	0.000001050	3.274939536 Hartree
104	RY(10)C6 s(23.17%)p0.00(0.10%)d3.31(76.72%)	0.000000050	2.449994051 Hartree
105	RY(1)H7 s(100.00%)	0.000795110	0.661718377 Hartree
106	RY(1)H8 s(100.00%)	0.001064573	0.674506986 Hartree
107	RY(1)H9 s(100.00%)	0.001064573	0.674506986 Hartree
108	RY(1)H10 s(100.00%)	0.001633266	0.680642416 Hartree
109	RY(1)H11 s(100.00%)	0.001633266	0.680642416 Hartree
110	RY(1)H12 s(100.00%)	0.001762948	0.690980253 Hartree
111	RY(1)H13 s(100.00%)	0.001762948	0.690980253 Hartree
112	RY(1)H14 s(100.00%)	0.001762948	0.690980253 Hartree
113	RY(1)H15 s(100.00%)	0.001762948	0.690980253 Hartree
114	RY(1)H16 s(100.00%)	0.001633266	0.680642416 Hartree
115	RY(1)H17 s(100.00%)	0.001633266	0.680642416 Hartree
116	RY(1)H18 s(100.00%)	0.000795110	0.661718377 Hartree
117	RY(1)H19 s(100.00%)	0.001064573	0.674506986 Hartree
118	RY(1)H20 s(100.00%)	0.001064573	0.674506986 Hartree

Natural Bond Orbitals

Display Range		- / 118
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999997212	-10.169854018 Hartree
2	CR(1)C2	2	1.999997167	-10.175846604 Hartree
3	CR(1)C3	3	1.999997233	-10.173551184 Hartree
4	CR(1)C4	4	1.999997233	-10.173551184 Hartree
5	CR(1)C5	5	1.999997167	-10.175846604 Hartree
6	CR(1)C6	6	1.999997212	-10.169854018 Hartree
7	BD(1)C1-C2	7, 8	1.990692041	-0.500597029 Hartree
8	BD(1)C1-H18	9, 10	1.990634188	-0.454469568 Hartree
9	BD(1)C1-H19	11, 12	1.991223822	-0.453956585 Hartree
10	BD(1)C1-H20	13, 14	1.991223822	-0.453956585 Hartree
11	BD(1)C2-C3	15, 16	1.985262103	-0.496346799 Hartree
12	BD(1)C2-H16	17, 18	1.981677102	-0.446846167 Hartree
13	BD(1)C2-H17	19, 20	1.981677102	-0.446846167 Hartree
14	BD(1)C3-C4	21, 22	1.984457517	-0.496015906 Hartree
15	BD(1)C3-H14	23, 24	1.981496802	-0.445619647 Hartree
16	BD(1)C3-H15	25, 26	1.981496802	-0.445619647 Hartree
17	BD(1)C4-C5	27, 28	1.985262103	-0.496346799 Hartree
18	BD(1)C4-H12	29, 30	1.981496802	-0.445619647 Hartree
19	BD(1)C4-H13	31, 32	1.981496802	-0.445619647 Hartree
20	BD(1)C5-C6	33, 34	1.990692041	-0.500597029 Hartree
21	BD(1)C5-H10	35, 36	1.981677102	-0.446846167 Hartree
22	BD(1)C5-H11	37, 38	1.981677102	-0.446846167 Hartree
23	BD(1)C6-H7	39, 40	1.990634188	-0.454469568 Hartree
24	BD(1)C6-H8	41, 42	1.991223822	-0.453956585 Hartree
25	BD(1)C6-H9	43, 44	1.991223822	-0.453956585 Hartree
26	BD*(1)C1-C2		0.006082124	0.402657950 Hartree
27	BD*(1)C1-H18		0.004946834	0.464658474 Hartree
28	BD*(1)C1-H19		0.007993482	0.459373596 Hartree
29	BD*(1)C1-H20		0.007993482	0.459373596 Hartree
30	BD*(1)C2-C3		0.012951091	0.405903844 Hartree
31	BD*(1)C2-H16		0.014531735	0.459642774 Hartree
32	BD*(1)C2-H17		0.014531735	0.459642774 Hartree
33	BD*(1)C3-C4		0.011431316	0.410303909 Hartree
34	BD*(1)C3-H14		0.015529744	0.455245772 Hartree
35	BD*(1)C3-H15		0.015529744	0.455245772 Hartree
36	BD*(1)C4-C5		0.012951091	0.405903844 Hartree
37	BD*(1)C4-H12		0.015529744	0.455245772 Hartree
38	BD*(1)C4-H13		0.015529744	0.455245772 Hartree
39	BD*(1)C5-C6		0.006082124	0.402657950 Hartree
40	BD*(1)C5-H10		0.014531735	0.459642774 Hartree
41	BD*(1)C5-H11		0.014531735	0.459642774 Hartree
42	BD*(1)C6-H7		0.004946834	0.464658474 Hartree
43	BD*(1)C6-H8		0.007993482	0.459373596 Hartree
44	BD*(1)C6-H9		0.007993482	0.459373596 Hartree
45	RY(1)C1	45	0.001959009	0.940052053 Hartree
46	RY(2)C1	46	0.001273619	0.997122658 Hartree
47	RY(3)C1	47	0.000137825	1.737839966 Hartree
48	RY(4)C1	48	0.000076277	0.691388099 Hartree
49	RY(5)C1	49	0.000008798	1.790650408 Hartree
50	RY(6)C1	50	0.000003808	1.783523499 Hartree
51	RY(7)C1	51	0.000000187	2.154462598 Hartree
52	RY(8)C1	52	0.000000532	1.872747562 Hartree
53	RY(9)C1	53	0.000001050	3.274939528 Hartree
54	RY(10)C1	54	0.000000050	2.449994092 Hartree
55	RY(1)C2	55	0.002794038	1.082760943 Hartree
56	RY(2)C2	56	0.001865559	0.989685080 Hartree
57	RY(3)C2	57	0.000819730	1.048334746 Hartree
58	RY(4)C2	58	0.000201426	1.879897569 Hartree
59	RY(5)C2	59	0.000135741	2.415834785 Hartree
60	RY(6)C2	60	0.000051352	1.833256559 Hartree
61	RY(7)C2	61	0.000028990	1.510720699 Hartree
62	RY(8)C2	62	0.000002432	2.894478293 Hartree
63	RY(9)C2	63	0.000001157	1.931171478 Hartree
64	RY(10)C2	64	0.000000091	2.762118073 Hartree
65	RY(1)C3	65	0.003044388	1.110216612 Hartree
66	RY(2)C3	66	0.002261924	0.889223484 Hartree
67	RY(3)C3	67	0.001773669	1.071928791 Hartree
68	RY(4)C3	68	0.000197264	1.890868509 Hartree
69	RY(5)C3	69	0.000170168	2.366474944 Hartree
70	RY(6)C3	70	0.000046660	1.237959557 Hartree
71	RY(7)C3	71	0.000011298	2.177214130 Hartree
72	RY(8)C3	72	0.000005453	3.142715833 Hartree
73	RY(9)C3	73	0.000000952	1.946559847 Hartree
74	RY(10)C3	74	0.000000086	2.722331960 Hartree
75	RY(1)C4	75	0.003044388	1.110216612 Hartree
76	RY(2)C4	76	0.002261924	0.889223484 Hartree
77	RY(3)C4	77	0.001773669	1.071928791 Hartree
78	RY(4)C4	78	0.000197264	1.890868509 Hartree
79	RY(5)C4	79	0.000170168	2.366474945 Hartree
80	RY(6)C4	80	0.000046660	1.237959556 Hartree
81	RY(7)C4	81	0.000011298	2.177214130 Hartree
82	RY(8)C4	82	0.000005453	3.142715836 Hartree
83	RY(9)C4	83	0.000000952	1.946559847 Hartree
84	RY(10)C4	84	0.000000086	2.722331957 Hartree
85	RY(1)C5	85	0.002794038	1.082760943 Hartree
86	RY(2)C5	86	0.001865559	0.989685080 Hartree
87	RY(3)C5	87	0.000819730	1.048334746 Hartree
88	RY(4)C5	88	0.000201426	1.879897569 Hartree
89	RY(5)C5	89	0.000135741	2.415834793 Hartree
90	RY(6)C5	90	0.000051352	1.833256563 Hartree
91	RY(7)C5	91	0.000028990	1.510720699 Hartree
92	RY(8)C5	92	0.000002432	2.894478305 Hartree
93	RY(9)C5	93	0.000001157	1.931171478 Hartree
94	RY(10)C5	94	0.000000091	2.762118060 Hartree
95	RY(1)C6	95	0.001959009	0.940052053 Hartree
96	RY(2)C6	96	0.001273619	0.997122658 Hartree
97	RY(3)C6	97	0.000137825	1.737839971 Hartree
98	RY(4)C6	98	0.000076277	0.691388102 Hartree
99	RY(5)C6	99	0.000008798	1.790650408 Hartree
100	RY(6)C6	100	0.000003808	1.783523503 Hartree
101	RY(7)C6	101	0.000000187	2.154462610 Hartree
102	RY(8)C6	102	0.000000532	1.872747562 Hartree
103	RY(9)C6	103	0.000001050	3.274939536 Hartree
104	RY(10)C6	104	0.000000050	2.449994051 Hartree
105	RY(1)H7	105	0.000795110	0.661718377 Hartree
106	RY(1)H8	106	0.001064573	0.674506986 Hartree
107	RY(1)H9	107	0.001064573	0.674506986 Hartree
108	RY(1)H10	108	0.001633266	0.680642416 Hartree
109	RY(1)H11	109	0.001633266	0.680642416 Hartree
110	RY(1)H12	110	0.001762948	0.690980253 Hartree
111	RY(1)H13	111	0.001762948	0.690980253 Hartree
112	RY(1)H14	112	0.001762948	0.690980253 Hartree
113	RY(1)H15	113	0.001762948	0.690980253 Hartree
114	RY(1)H16	114	0.001633266	0.680642416 Hartree
115	RY(1)H17	115	0.001633266	0.680642416 Hartree
116	RY(1)H18	116	0.000795110	0.661718377 Hartree
117	RY(1)H19	117	0.001064573	0.674506986 Hartree
118	RY(1)H20	118	0.001064573	0.674506986 Hartree

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WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION.

WebMO Job Summary

113990: C6H14, 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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