WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C6H14
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-237.076431638 Hartree
Dipole Moment	0.0347 Debye
Server	batch (116424)
CPU time	7.8 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.258006
2	C	-0.258006
3	C	-0.245898
4	C	-0.443223
5	H	0.140461
6	H	0.140587
7	H	0.140587
8	H	0.133125
9	H	0.133125
10	H	0.129621
11	H	0.129621
12	C	-0.245898
13	C	-0.443223
14	H	0.140461
15	H	0.140587
16	H	0.140587
17	H	0.133125
18	H	0.133125
19	H	0.129621
20	H	0.129621

Molecular Orbitals

Display Range		- / 118
Orbital	Symmetry	Occupancy	Energy	Actions
1	B2	2	-10.17532 Hartree
2	A1	2	-10.17531 Hartree
3	A1	2	-10.17423 Hartree
4	B2	2	-10.17406 Hartree
5	B2	2	-10.16965 Hartree
6	A1	2	-10.16965 Hartree
7	A1	2	-0.79623 Hartree
8	B2	2	-0.75926 Hartree
9	A1	2	-0.70112 Hartree
10	B2	2	-0.63208 Hartree
11	A1	2	-0.59850 Hartree
12	B2	2	-0.54882 Hartree
13	B1	2	-0.47125 Hartree
14	A2	2	-0.43873 Hartree
15	A1	2	-0.43112 Hartree
16	A1	2	-0.40814 Hartree
17	B2	2	-0.39596 Hartree
18	B1	2	-0.39559 Hartree
19	A2	2	-0.35014 Hartree
20	B2	2	-0.34851 Hartree
21	A1	2	-0.34698 Hartree
22	B1	2	-0.33674 Hartree
23	A1	2	-0.31250 Hartree
24	B2	2	-0.30678 Hartree
25	A2	2	-0.30058 Hartree
26	A1	0	0.08528 Hartree
27	B2	0	0.10942 Hartree
28	B1	0	0.11877 Hartree
29	A1	0	0.12393 Hartree
30	A1	0	0.14150 Hartree
31	B1	0	0.15390 Hartree
32	B2	0	0.16566 Hartree
33	A2	0	0.16853 Hartree
34	A1	0	0.17776 Hartree
35	B1	0	0.19035 Hartree
36	B2	0	0.20170 Hartree
37	A1	0	0.20744 Hartree
38	B2	0	0.21338 Hartree
39	A2	0	0.22084 Hartree
40	A1	0	0.23767 Hartree
41	B2	0	0.25243 Hartree
42	A2	0	0.26815 Hartree
43	B2	0	0.28760 Hartree
44	B2	0	0.32694 Hartree
45	A1	0	0.49666 Hartree
46	A1	0	0.49947 Hartree
47	A1	0	0.53449 Hartree
48	B1	0	0.54748 Hartree
49	A2	0	0.55815 Hartree
50	B1	0	0.57234 Hartree
51	B2	0	0.58610 Hartree
52	B2	0	0.61515 Hartree
53	B2	0	0.62931 Hartree
54	A1	0	0.68505 Hartree
55	A2	0	0.69319 Hartree
56	A1	0	0.69725 Hartree
57	B2	0	0.71479 Hartree
58	B1	0	0.74495 Hartree
59	A1	0	0.79048 Hartree
60	B2	0	0.82450 Hartree
61	A2	0	0.85024 Hartree
62	B1	0	0.85123 Hartree
63	B1	0	0.88201 Hartree
64	A1	0	0.88653 Hartree
65	B2	0	0.89819 Hartree
66	A1	0	0.90666 Hartree
67	A2	0	0.92699 Hartree
68	B1	0	0.93511 Hartree
69	A1	0	0.93863 Hartree
70	A2	0	0.94256 Hartree
71	B2	0	0.94822 Hartree
72	A1	0	0.96945 Hartree
73	B2	0	0.97828 Hartree
74	B2	0	0.99488 Hartree
75	A1	0	0.99526 Hartree
76	B2	0	1.04851 Hartree
77	A2	0	1.13906 Hartree
78	B2	0	1.33885 Hartree
79	A1	0	1.36805 Hartree
80	B1	0	1.40331 Hartree
81	A1	0	1.44537 Hartree
82	B2	0	1.47835 Hartree
83	A1	0	1.51901 Hartree
84	B2	0	1.54371 Hartree
85	A1	0	1.65430 Hartree
86	A2	0	1.76003 Hartree
87	B2	0	1.81014 Hartree
88	A1	0	1.85125 Hartree
89	B1	0	1.86332 Hartree
90	A1	0	1.91889 Hartree
91	A2	0	1.95964 Hartree
92	A1	0	1.96717 Hartree
93	B2	0	1.97898 Hartree
94	B2	0	2.00579 Hartree
95	B1	0	2.02686 Hartree
96	B2	0	2.05533 Hartree
97	A2	0	2.13068 Hartree
98	A1	0	2.13083 Hartree
99	B1	0	2.17079 Hartree
100	B2	0	2.22213 Hartree
101	A2	0	2.29261 Hartree
102	B1	0	2.31359 Hartree
103	B1	0	2.34343 Hartree
104	A1	0	2.35891 Hartree
105	A2	0	2.39605 Hartree
106	B2	0	2.40239 Hartree
107	A2	0	2.49262 Hartree
108	A1	0	2.56253 Hartree
109	B2	0	2.60903 Hartree
110	A1	0	2.65747 Hartree
111	B2	0	2.74666 Hartree
112	B2	0	2.82369 Hartree
113	A1	0	4.09957 Hartree
114	B2	0	4.20910 Hartree
115	A1	0	4.25919 Hartree
116	B2	0	4.38757 Hartree
117	A1	0	4.42855 Hartree
118	B2	0	4.62012 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.45949
2	C	-0.45949
3	C	-0.45818
4	C	-0.67221
5	H	0.23164
6	H	0.22394
7	H	0.22394
8	H	0.22674
9	H	0.22674
10	H	0.22843
11	H	0.22843
12	C	-0.45818
13	C	-0.67221
14	H	0.23164
15	H	0.22394
16	H	0.22394
17	H	0.22674
18	H	0.22674
19	H	0.22843
20	H	0.22843

Natural Atomic Orbitals

Display Range		- / 118
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997187	-10.174127401 Hartree
2	C1 Val(2s)	1.041249563	-0.151575008 Hartree
3	C1 Ryd(3s)	0.000830875	1.461022937 Hartree
4	C1 Ryd(4s)	0.000035800	4.314674911 Hartree
5	C1 Val(2p)	1.237128233	-0.067514861 Hartree
6	C1 Ryd(3p)	0.003478961	0.862761280 Hartree
7	C1 Val(2p)	1.056278683	-0.033976527 Hartree
8	C1 Ryd(3p)	0.001628478	0.733933123 Hartree
9	C1 Val(2p)	1.113296317	-0.043829841 Hartree
10	C1 Ryd(3p)	0.001565429	0.663245092 Hartree
11	C1 Ryd(3d)	0.000705336	1.984399134 Hartree
12	C1 Ryd(3d)	0.001267369	2.121000489 Hartree
13	C1 Ryd(3d)	0.000660342	2.073879782 Hartree
14	C1 Ryd(3d)	0.000904594	2.214431407 Hartree
15	C1 Ryd(3d)	0.000463677	2.111889397 Hartree
16	C2 Cor(1s)	1.999997187	-10.174127401 Hartree
17	C2 Val(2s)	1.041249563	-0.151575008 Hartree
18	C2 Ryd(3s)	0.000830875	1.461022937 Hartree
19	C2 Ryd(4s)	0.000035800	4.314674911 Hartree
20	C2 Val(2p)	1.237128233	-0.067514861 Hartree
21	C2 Ryd(3p)	0.003478961	0.862761280 Hartree
22	C2 Val(2p)	1.056278683	-0.033976527 Hartree
23	C2 Ryd(3p)	0.001628478	0.733933123 Hartree
24	C2 Val(2p)	1.113296317	-0.043829841 Hartree
25	C2 Ryd(3p)	0.001565429	0.663245092 Hartree
26	C2 Ryd(3d)	0.000705336	1.984399134 Hartree
27	C2 Ryd(3d)	0.001267369	2.121000489 Hartree
28	C2 Ryd(3d)	0.000660342	2.073879782 Hartree
29	C2 Ryd(3d)	0.000904594	2.214431407 Hartree
30	C2 Ryd(3d)	0.000463677	2.111889397 Hartree
31	C3 Cor(1s)	1.999997105	-10.175279812 Hartree
32	C3 Val(2s)	1.040556999	-0.152123414 Hartree
33	C3 Ryd(3s)	0.000722646	1.402500507 Hartree
34	C3 Ryd(4s)	0.000038342	4.344226883 Hartree
35	C3 Val(2p)	1.233310988	-0.066894061 Hartree
36	C3 Ryd(3p)	0.002375350	0.807469771 Hartree
37	C3 Val(2p)	1.057380462	-0.038611964 Hartree
38	C3 Ryd(3p)	0.001537677	0.795316903 Hartree
39	C3 Val(2p)	1.117326082	-0.045609832 Hartree
40	C3 Ryd(3p)	0.000826004	0.618542378 Hartree
41	C3 Ryd(3d)	0.000537570	1.949342513 Hartree
42	C3 Ryd(3d)	0.001454149	2.136963935 Hartree
43	C3 Ryd(3d)	0.000641578	2.075088268 Hartree
44	C3 Ryd(3d)	0.001017723	2.247341466 Hartree
45	C3 Ryd(3d)	0.000457029	2.090175344 Hartree
46	C4 Cor(1s)	1.999997213	-10.169628165 Hartree
47	C4 Val(2s)	1.105686332	-0.175508166 Hartree
48	C4 Ryd(3s)	0.000311837	1.294091536 Hartree
49	C4 Ryd(4s)	0.000028188	4.249093859 Hartree
50	C4 Val(2p)	1.236134613	-0.070672185 Hartree
51	C4 Ryd(3p)	0.001026758	0.654910153 Hartree
52	C4 Val(2p)	1.084576159	-0.043107251 Hartree
53	C4 Ryd(3p)	0.000781195	0.572682418 Hartree
54	C4 Val(2p)	1.237636341	-0.070800288 Hartree
55	C4 Ryd(3p)	0.001857470	0.711026354 Hartree
56	C4 Ryd(3d)	0.000557358	1.937389386 Hartree
57	C4 Ryd(3d)	0.001125232	2.074022528 Hartree
58	C4 Ryd(3d)	0.000853414	1.997343693 Hartree
59	C4 Ryd(3d)	0.000923024	2.200336250 Hartree
60	C4 Ryd(3d)	0.000710980	2.038570878 Hartree
61	H5 Val(1s)	0.767573047	0.108645050 Hartree
62	H5 Ryd(2s)	0.000783803	0.660834921 Hartree
63	H6 Val(1s)	0.774960775	0.103772119 Hartree
64	H6 Ryd(2s)	0.001094573	0.676298648 Hartree
65	H7 Val(1s)	0.774960775	0.103772119 Hartree
66	H7 Ryd(2s)	0.001094573	0.676298648 Hartree
67	H8 Val(1s)	0.771787342	0.109792018 Hartree
68	H8 Ryd(2s)	0.001468763	0.710059799 Hartree
69	H9 Val(1s)	0.771787342	0.109792018 Hartree
70	H9 Ryd(2s)	0.001468763	0.710059799 Hartree
71	H10 Val(1s)	0.770074873	0.109643797 Hartree
72	H10 Ryd(2s)	0.001496918	0.681754595 Hartree
73	H11 Val(1s)	0.770074873	0.109643797 Hartree
74	H11 Ryd(2s)	0.001496918	0.681754595 Hartree
75	C12 Cor(1s)	1.999997105	-10.175279812 Hartree
76	C12 Val(2s)	1.040556999	-0.152123414 Hartree
77	C12 Ryd(3s)	0.000722646	1.402500507 Hartree
78	C12 Ryd(4s)	0.000038342	4.344226883 Hartree
79	C12 Val(2p)	1.233310988	-0.066894061 Hartree
80	C12 Ryd(3p)	0.002375350	0.807469771 Hartree
81	C12 Val(2p)	1.057380462	-0.038611964 Hartree
82	C12 Ryd(3p)	0.001537677	0.795316903 Hartree
83	C12 Val(2p)	1.117326082	-0.045609832 Hartree
84	C12 Ryd(3p)	0.000826004	0.618542378 Hartree
85	C12 Ryd(3d)	0.000537570	1.949342513 Hartree
86	C12 Ryd(3d)	0.001454149	2.136963935 Hartree
87	C12 Ryd(3d)	0.000641578	2.075088268 Hartree
88	C12 Ryd(3d)	0.001017723	2.247341466 Hartree
89	C12 Ryd(3d)	0.000457029	2.090175344 Hartree
90	C13 Cor(1s)	1.999997213	-10.169628165 Hartree
91	C13 Val(2s)	1.105686332	-0.175508166 Hartree
92	C13 Ryd(3s)	0.000311837	1.294091536 Hartree
93	C13 Ryd(4s)	0.000028188	4.249093859 Hartree
94	C13 Val(2p)	1.236134613	-0.070672185 Hartree
95	C13 Ryd(3p)	0.001026758	0.654910153 Hartree
96	C13 Val(2p)	1.084576159	-0.043107251 Hartree
97	C13 Ryd(3p)	0.000781195	0.572682418 Hartree
98	C13 Val(2p)	1.237636341	-0.070800288 Hartree
99	C13 Ryd(3p)	0.001857470	0.711026354 Hartree
100	C13 Ryd(3d)	0.000557358	1.937389386 Hartree
101	C13 Ryd(3d)	0.001125232	2.074022528 Hartree
102	C13 Ryd(3d)	0.000853414	1.997343693 Hartree
103	C13 Ryd(3d)	0.000923024	2.200336250 Hartree
104	C13 Ryd(3d)	0.000710980	2.038570878 Hartree
105	H14 Val(1s)	0.767573047	0.108645050 Hartree
106	H14 Ryd(2s)	0.000783803	0.660834921 Hartree
107	H15 Val(1s)	0.774960775	0.103772119 Hartree
108	H15 Ryd(2s)	0.001094573	0.676298648 Hartree
109	H16 Val(1s)	0.774960775	0.103772119 Hartree
110	H16 Ryd(2s)	0.001094573	0.676298648 Hartree
111	H17 Val(1s)	0.771787342	0.109792018 Hartree
112	H17 Ryd(2s)	0.001468763	0.710059799 Hartree
113	H18 Val(1s)	0.771787342	0.109792018 Hartree
114	H18 Ryd(2s)	0.001468763	0.710059799 Hartree
115	H19 Val(1s)	0.770074873	0.109643797 Hartree
116	H19 Ryd(2s)	0.001496918	0.681754595 Hartree
117	H20 Val(1s)	0.770074873	0.109643797 Hartree
118	H20 Ryd(2s)	0.001496918	0.681754595 Hartree

Natural Hybrid Orbitals

Display Range		- / 118
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997187	-10.174127401 Hartree
2	CR(1)C2 s(100.00%)	1.999997187	-10.174127401 Hartree
3	CR(1)C3 s(100.00%)	1.999997105	-10.175279812 Hartree
4	CR(1)C4 s(100.00%)	1.999997213	-10.169628165 Hartree
5	CR(1)C12 s(100.00%)	1.999997105	-10.175279812 Hartree
6	CR(1)C13 s(100.00%)	1.999997213	-10.169628165 Hartree
7	BD(1)C1(C2) 1s(27.66%)p2.61(72.29%)d0.00(0.05%)	0.999647436	-0.048335231 Hartree
8	BD(1)C2(C1) 2s(27.66%)p2.61(72.29%)d0.00(0.05%)	0.999647436	-0.048335231 Hartree
9	BD(1)C1(C12) 1s(27.72%)p2.61(72.23%)d0.00(0.05%)	1.000785789	-0.045735070 Hartree
10	BD(1)C12(C1) 12s(27.36%)p2.65(72.59%)d0.00(0.05%)	1.000404533	-0.047009882 Hartree
11	BD(1)C1(H19) 1s(22.32%)p3.48(77.59%)d0.00(0.09%)	1.225757831	-0.093020458 Hartree
12	BD(1)H19(C1) 19s(100.00%)	0.770071852	0.110795486 Hartree
13	BD(1)C1(H20) 1s(22.32%)p3.48(77.59%)d0.00(0.09%)	1.225757831	-0.093020458 Hartree
14	BD(1)H20(C1) 20s(100.00%)	0.770071852	0.110795486 Hartree
15	BD(1)C2(C3) 2s(27.72%)p2.61(72.23%)d0.00(0.05%)	1.000785789	-0.045735070 Hartree
16	BD(1)C3(C2) 3s(27.36%)p2.65(72.59%)d0.00(0.05%)	1.000404533	-0.047009882 Hartree
17	BD(1)C2(H10) 2s(22.32%)p3.48(77.59%)d0.00(0.09%)	1.225757831	-0.093020458 Hartree
18	BD(1)H10(C2) 10s(100.00%)	0.770071852	0.110795486 Hartree
19	BD(1)C2(H11) 2s(22.32%)p3.48(77.59%)d0.00(0.09%)	1.225757831	-0.093020458 Hartree
20	BD(1)H11(C2) 11s(100.00%)	0.770071852	0.110795486 Hartree
21	BD(1)C3(C4) 3s(27.19%)p2.68(72.76%)d0.00(0.05%)	1.003917718	-0.049061942 Hartree
22	BD(1)C4(C3) 4s(28.89%)p2.46(71.06%)d0.00(0.05%)	0.991649860	-0.046929933 Hartree
23	BD(1)C3(H8) 3s(22.74%)p3.39(77.17%)d0.00(0.09%)	1.224180607	-0.095070749 Hartree
24	BD(1)H8(C3) 8s(100.00%)	0.771782645	0.111245880 Hartree
25	BD(1)C3(H9) 3s(22.74%)p3.39(77.17%)d0.00(0.09%)	1.224180607	-0.095070749 Hartree
26	BD(1)H9(C3) 9s(100.00%)	0.771782645	0.111245880 Hartree
27	BD(1)C4(H5) 4s(23.90%)p3.18(76.01%)d0.00(0.09%)	1.227970102	-0.098114391 Hartree
28	BD(1)H5(C4) 5s(100.00%)	0.767572943	0.108859563 Hartree
29	BD(1)C4(H6) 4s(23.60%)p3.23(76.32%)d0.00(0.09%)	1.224507825	-0.099131188 Hartree
30	BD(1)H6(C4) 6s(100.00%)	0.774959273	0.104584302 Hartree
31	BD(1)C4(H7) 4s(23.60%)p3.23(76.32%)d0.00(0.09%)	1.224507825	-0.099131188 Hartree
32	BD(1)H7(C4) 7s(100.00%)	0.774959273	0.104584302 Hartree
33	BD(1)C12(C13) 12s(27.19%)p2.68(72.76%)d0.00(0.05%)	1.003917718	-0.049061942 Hartree
34	BD(1)C13(C12) 13s(28.89%)p2.46(71.06%)d0.00(0.05%)	0.991649860	-0.046929933 Hartree
35	BD(1)C12(H17) 12s(22.74%)p3.39(77.17%)d0.00(0.09%)	1.224180607	-0.095070749 Hartree
36	BD(1)H17(C12) 17s(100.00%)	0.771782645	0.111245880 Hartree
37	BD(1)C12(H18) 12s(22.74%)p3.39(77.17%)d0.00(0.09%)	1.224180607	-0.095070749 Hartree
38	BD(1)H18(C12) 18s(100.00%)	0.771782645	0.111245880 Hartree
39	BD(1)C13(H14) 13s(23.90%)p3.18(76.01%)d0.00(0.09%)	1.227970102	-0.098114391 Hartree
40	BD(1)H14(C13) 14s(100.00%)	0.767572943	0.108859563 Hartree
41	BD(1)C13(H15) 13s(23.60%)p3.23(76.32%)d0.00(0.09%)	1.224507825	-0.099131188 Hartree
42	BD(1)H15(C13) 15s(100.00%)	0.774959273	0.104584302 Hartree
43	BD(1)C13(H16) 13s(23.60%)p3.23(76.32%)d0.00(0.09%)	1.224507825	-0.099131188 Hartree
44	BD(1)H16(C13) 16s(100.00%)	0.774959273	0.104584302 Hartree
45	RY(1)C1 s(0.00%)p1.00(92.96%)d0.08(7.04%)	0.003524153	1.029642770 Hartree
46	RY(2)C1 s(12.47%)p6.01(75.03%)d1.00(12.49%)	0.002172681	1.013507137 Hartree
47	RY(3)C1 s(0.33%)p99.99(90.28%)d28.21(9.38%)	0.001325414	0.838736311 Hartree
48	RY(4)C1 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000255288	1.904759921 Hartree
49	RY(5)C1 s(80.11%)p0.06(4.48%)d0.19(15.41%)	0.000178679	2.029527762 Hartree
50	RY(6)C1 s(1.56%)p6.07(9.45%)d57.13(88.99%)	0.000047000	2.072268669 Hartree
51	RY(7)C1 s(9.59%)p2.17(20.80%)d7.26(69.61%)	0.000025080	1.742410754 Hartree
52	RY(8)C1 s(0.00%)p1.00(7.14%)d13.00(92.86%)	0.000011547	2.029046464 Hartree
53	RY(9)C1 s(80.14%)p0.00(0.07%)d0.25(19.79%)	0.000004728	3.488498102 Hartree
54	RY(10)C1 s(15.77%)p0.00(0.06%)d5.34(84.18%)	0.000000200	2.376054642 Hartree
55	RY(1)C2 s(0.00%)p1.00(92.96%)d0.08(7.04%)	0.003524153	1.029642770 Hartree
56	RY(2)C2 s(12.47%)p6.01(75.03%)d1.00(12.49%)	0.002172681	1.013507137 Hartree
57	RY(3)C2 s(0.33%)p99.99(90.28%)d28.21(9.38%)	0.001325414	0.838736311 Hartree
58	RY(4)C2 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000255288	1.904759921 Hartree
59	RY(5)C2 s(80.11%)p0.06(4.48%)d0.19(15.41%)	0.000178679	2.029527762 Hartree
60	RY(6)C2 s(1.56%)p6.07(9.45%)d57.13(88.99%)	0.000047000	2.072268669 Hartree
61	RY(7)C2 s(9.59%)p2.17(20.80%)d7.26(69.61%)	0.000025080	1.742410754 Hartree
62	RY(8)C2 s(0.00%)p1.00(7.14%)d13.00(92.86%)	0.000011547	2.029046464 Hartree
63	RY(9)C2 s(80.14%)p0.00(0.07%)d0.25(19.79%)	0.000004728	3.488498099 Hartree
64	RY(10)C2 s(15.77%)p0.00(0.06%)d5.34(84.18%)	0.000000200	2.376054645 Hartree
65	RY(1)C3 s(0.00%)p1.00(85.01%)d0.18(14.99%)	0.002546118	1.112052118 Hartree
66	RY(2)C3 s(9.18%)p9.17(84.14%)d0.73(6.68%)	0.001651244	1.010472084 Hartree
67	RY(3)C3 s(6.86%)p9.72(66.65%)d3.86(26.49%)	0.000832234	1.100038304 Hartree
68	RY(4)C3 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000208537	1.879188354 Hartree
69	RY(5)C3 s(24.21%)p0.39(9.52%)d2.74(66.27%)	0.000170261	2.171445932 Hartree
70	RY(6)C3 s(0.65%)p18.35(11.93%)d99.99(87.42%)	0.000060750	2.039208686 Hartree
71	RY(7)C3 s(48.56%)p0.13(6.44%)d0.93(45.00%)	0.000015104	3.047731488 Hartree
72	RY(8)C3 s(72.02%)p0.29(20.65%)d0.10(7.33%)	0.000012509	1.308989877 Hartree
73	RY(9)C3 s(0.00%)p1.00(15.06%)d5.64(84.94%)	0.000001600	1.897913692 Hartree
74	RY(10)C3 s(38.48%)p0.02(0.86%)d1.58(60.65%)	0.000000777	2.882901485 Hartree
75	RY(1)C4 s(2.50%)p34.26(85.55%)d4.79(11.96%)	0.002044988	0.945988117 Hartree
76	RY(2)C4 s(0.00%)p1.00(78.98%)d0.27(21.02%)	0.001273895	1.001148486 Hartree
77	RY(3)C4 s(86.84%)p0.01(0.97%)d0.14(12.18%)	0.000159012	1.706076841 Hartree
78	RY(4)C4 s(7.06%)p12.97(91.56%)d0.20(1.38%)	0.000080121	0.727910983 Hartree
79	RY(5)C4 s(0.00%)p1.00(1.84%)d53.41(98.16%)	0.000007480	1.842051477 Hartree
80	RY(6)C4 s(10.61%)p1.02(10.86%)d7.40(78.53%)	0.000005458	1.802368011 Hartree
81	RY(7)C4 s(60.58%)p0.11(6.61%)d0.54(32.81%)	0.000001424	3.134068944 Hartree
82	RY(8)C4 s(0.00%)p1.00(19.30%)d4.18(80.70%)	0.000000307	1.818127357 Hartree
83	RY(9)C4 s(21.84%)p0.02(0.44%)d3.56(77.72%)	0.000000090	2.462118119 Hartree
84	RY(10)C4 s(10.58%)p0.40(4.20%)d8.05(85.22%)	0.000000519	2.272827527 Hartree
85	RY(1)H5 s(100.00%)	0.000783907	0.660620408 Hartree
86	RY(1)H6 s(100.00%)	0.001096075	0.675486465 Hartree
87	RY(1)H7 s(100.00%)	0.001096075	0.675486465 Hartree
88	RY(1)H8 s(100.00%)	0.001473460	0.708605937 Hartree
89	RY(1)H9 s(100.00%)	0.001473460	0.708605937 Hartree
90	RY(1)H10 s(100.00%)	0.001499939	0.680602907 Hartree
91	RY(1)H11 s(100.00%)	0.001499939	0.680602907 Hartree
92	RY(1)C12 s(0.00%)p1.00(85.01%)d0.18(14.99%)	0.002546118	1.112052118 Hartree
93	RY(2)C12 s(9.18%)p9.17(84.14%)d0.73(6.68%)	0.001651244	1.010472084 Hartree
94	RY(3)C12 s(6.86%)p9.72(66.65%)d3.86(26.49%)	0.000832234	1.100038304 Hartree
95	RY(4)C12 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000208537	1.879188354 Hartree
96	RY(5)C12 s(24.21%)p0.39(9.52%)d2.74(66.27%)	0.000170261	2.171445932 Hartree
97	RY(6)C12 s(0.65%)p18.35(11.93%)d99.99(87.42%)	0.000060750	2.039208686 Hartree
98	RY(7)C12 s(48.56%)p0.13(6.44%)d0.93(45.00%)	0.000015104	3.047731487 Hartree
99	RY(8)C12 s(72.02%)p0.29(20.65%)d0.10(7.33%)	0.000012509	1.308989877 Hartree
100	RY(9)C12 s(0.00%)p1.00(15.06%)d5.64(84.94%)	0.000001600	1.897913692 Hartree
101	RY(10)C12 s(38.48%)p0.02(0.86%)d1.58(60.65%)	0.000000777	2.882901486 Hartree
102	RY(1)C13 s(2.50%)p34.26(85.55%)d4.79(11.96%)	0.002044988	0.945988117 Hartree
103	RY(2)C13 s(0.00%)p1.00(78.98%)d0.27(21.02%)	0.001273895	1.001148486 Hartree
104	RY(3)C13 s(86.84%)p0.01(0.97%)d0.14(12.18%)	0.000159012	1.706076841 Hartree
105	RY(4)C13 s(7.06%)p12.97(91.56%)d0.20(1.38%)	0.000080121	0.727910983 Hartree
106	RY(5)C13 s(0.00%)p1.00(1.84%)d53.41(98.16%)	0.000007480	1.842051477 Hartree
107	RY(6)C13 s(10.61%)p1.02(10.86%)d7.40(78.53%)	0.000005458	1.802368011 Hartree
108	RY(7)C13 s(60.58%)p0.11(6.61%)d0.54(32.81%)	0.000001424	3.134068951 Hartree
109	RY(8)C13 s(0.00%)p1.00(19.30%)d4.18(80.70%)	0.000000307	1.818127357 Hartree
110	RY(9)C13 s(21.84%)p0.02(0.44%)d3.56(77.72%)	0.000000090	2.462118111 Hartree
111	RY(10)C13 s(10.58%)p0.40(4.20%)d8.05(85.22%)	0.000000519	2.272827527 Hartree
112	RY(1)H14 s(100.00%)	0.000783907	0.660620408 Hartree
113	RY(1)H15 s(100.00%)	0.001096075	0.675486465 Hartree
114	RY(1)H16 s(100.00%)	0.001096075	0.675486465 Hartree
115	RY(1)H17 s(100.00%)	0.001473460	0.708605937 Hartree
116	RY(1)H18 s(100.00%)	0.001473460	0.708605937 Hartree
117	RY(1)H19 s(100.00%)	0.001499939	0.680602907 Hartree
118	RY(1)H20 s(100.00%)	0.001499939	0.680602907 Hartree

Natural Bond Orbitals

Display Range		- / 118
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	3550	1.999997187	-10.174127401 Hartree
2	CR(1)C2	3551	1.999997187	-10.174127401 Hartree
3	CR(1)C3	3552	1.999997105	-10.175279812 Hartree
4	CR(1)C4	3553	1.999997213	-10.169628165 Hartree
5	CR(1)C12	3554	1.999997105	-10.175279812 Hartree
6	CR(1)C13	3555	1.999997213	-10.169628165 Hartree
7	BD(1)C1-C2	3556, 3557	1.986435295	-0.487964688 Hartree
8	BD(1)C1-C12	3558, 3559	1.987386197	-0.495288530 Hartree
9	BD(1)C1-H19	3560, 3561	1.984328359	-0.444795994 Hartree
10	BD(1)C1-H20	3562, 3563	1.984328359	-0.444795994 Hartree
11	BD(1)C2-C3	3564, 3565	1.987386197	-0.495288530 Hartree
12	BD(1)C2-H10	3566, 3567	1.984328359	-0.444795994 Hartree
13	BD(1)C2-H11	3568, 3569	1.984328359	-0.444795994 Hartree
14	BD(1)C3-C4	3570, 3571	1.989523040	-0.499624020 Hartree
15	BD(1)C3-H8	3572, 3573	1.981355167	-0.447223325 Hartree
16	BD(1)C3-H9	3574, 3575	1.981355167	-0.447223325 Hartree
17	BD(1)C4-H5	3576, 3577	1.990581033	-0.454262362 Hartree
18	BD(1)C4-H6	3578, 3579	1.991244955	-0.453717563 Hartree
19	BD(1)C4-H7	3580, 3581	1.991244955	-0.453717563 Hartree
20	BD(1)C12-C13	3582, 3583	1.989523040	-0.499624020 Hartree
21	BD(1)C12-H17	3584, 3585	1.981355167	-0.447223325 Hartree
22	BD(1)C12-H18	3586, 3587	1.981355167	-0.447223325 Hartree
23	BD(1)C13-H14	3588, 3589	1.990581033	-0.454262362 Hartree
24	BD(1)C13-H15	3590, 3591	1.991244955	-0.453717563 Hartree
25	BD(1)C13-H16	3592, 3593	1.991244955	-0.453717563 Hartree
26	BD*(1)C1-C2		0.012859577	0.391294227 Hartree
27	BD*(1)C1-C12		0.013804125	0.402543577 Hartree
28	BD*(1)C1-H19		0.011501324	0.462571022 Hartree
29	BD*(1)C1-H20		0.011501324	0.462571022 Hartree
30	BD*(1)C2-C3		0.013804125	0.402543577 Hartree
31	BD*(1)C2-H10		0.011501324	0.462571022 Hartree
32	BD*(1)C2-H11		0.011501324	0.462571022 Hartree
33	BD*(1)C3-C4		0.006044538	0.403632146 Hartree
34	BD*(1)C3-H8		0.014608085	0.463398456 Hartree
35	BD*(1)C3-H9		0.014608085	0.463398456 Hartree
36	BD*(1)C4-H5		0.004962012	0.465007533 Hartree
37	BD*(1)C4-H6		0.008222142	0.459170677 Hartree
38	BD*(1)C4-H7		0.008222142	0.459170677 Hartree
39	BD*(1)C12-C13		0.006044538	0.403632146 Hartree
40	BD*(1)C12-H17		0.014608085	0.463398456 Hartree
41	BD*(1)C12-H18		0.014608085	0.463398456 Hartree
42	BD*(1)C13-H14		0.004962012	0.465007533 Hartree
43	BD*(1)C13-H15		0.008222142	0.459170677 Hartree
44	BD*(1)C13-H16		0.008222142	0.459170677 Hartree
45	RY(1)C1	3594	0.003524153	1.029642770 Hartree
46	RY(2)C1	3595	0.002172681	1.013507137 Hartree
47	RY(3)C1	3596	0.001325414	0.838736311 Hartree
48	RY(4)C1	3597	0.000255288	1.904759921 Hartree
49	RY(5)C1	3598	0.000178679	2.029527762 Hartree
50	RY(6)C1	3599	0.000047000	2.072268669 Hartree
51	RY(7)C1	3600	0.000025080	1.742410754 Hartree
52	RY(8)C1	3601	0.000011547	2.029046464 Hartree
53	RY(9)C1	3602	0.000004728	3.488498102 Hartree
54	RY(10)C1	3603	0.000000200	2.376054642 Hartree
55	RY(1)C2	3604	0.003524153	1.029642770 Hartree
56	RY(2)C2	3605	0.002172681	1.013507137 Hartree
57	RY(3)C2	3606	0.001325414	0.838736311 Hartree
58	RY(4)C2	3607	0.000255288	1.904759921 Hartree
59	RY(5)C2	3608	0.000178679	2.029527762 Hartree
60	RY(6)C2	3609	0.000047000	2.072268669 Hartree
61	RY(7)C2	3610	0.000025080	1.742410754 Hartree
62	RY(8)C2	3611	0.000011547	2.029046464 Hartree
63	RY(9)C2	3612	0.000004728	3.488498099 Hartree
64	RY(10)C2	3613	0.000000200	2.376054645 Hartree
65	RY(1)C3	3614	0.002546118	1.112052118 Hartree
66	RY(2)C3	3615	0.001651244	1.010472084 Hartree
67	RY(3)C3	3616	0.000832234	1.100038304 Hartree
68	RY(4)C3	3617	0.000208537	1.879188354 Hartree
69	RY(5)C3	3618	0.000170261	2.171445932 Hartree
70	RY(6)C3	3619	0.000060750	2.039208686 Hartree
71	RY(7)C3	3620	0.000015104	3.047731488 Hartree
72	RY(8)C3	3621	0.000012509	1.308989877 Hartree
73	RY(9)C3	3622	0.000001600	1.897913692 Hartree
74	RY(10)C3	3623	0.000000777	2.882901485 Hartree
75	RY(1)C4	3624	0.002044988	0.945988117 Hartree
76	RY(2)C4	3625	0.001273895	1.001148486 Hartree
77	RY(3)C4	3626	0.000159012	1.706076841 Hartree
78	RY(4)C4	3627	0.000080121	0.727910983 Hartree
79	RY(5)C4	3628	0.000007480	1.842051477 Hartree
80	RY(6)C4	3629	0.000005458	1.802368011 Hartree
81	RY(7)C4	3630	0.000001424	3.134068944 Hartree
82	RY(8)C4	3631	0.000000307	1.818127357 Hartree
83	RY(9)C4	3632	0.000000090	2.462118119 Hartree
84	RY(10)C4	3633	0.000000519	2.272827527 Hartree
85	RY(1)H5	3634	0.000783907	0.660620408 Hartree
86	RY(1)H6	3635	0.001096075	0.675486465 Hartree
87	RY(1)H7	3636	0.001096075	0.675486465 Hartree
88	RY(1)H8	3637	0.001473460	0.708605937 Hartree
89	RY(1)H9	3638	0.001473460	0.708605937 Hartree
90	RY(1)H10	3639	0.001499939	0.680602907 Hartree
91	RY(1)H11	3640	0.001499939	0.680602907 Hartree
92	RY(1)C12	3641	0.002546118	1.112052118 Hartree
93	RY(2)C12	3642	0.001651244	1.010472084 Hartree
94	RY(3)C12	3643	0.000832234	1.100038304 Hartree
95	RY(4)C12	3644	0.000208537	1.879188354 Hartree
96	RY(5)C12	3645	0.000170261	2.171445932 Hartree
97	RY(6)C12	3646	0.000060750	2.039208686 Hartree
98	RY(7)C12	3647	0.000015104	3.047731487 Hartree
99	RY(8)C12	3648	0.000012509	1.308989877 Hartree
100	RY(9)C12	3649	0.000001600	1.897913692 Hartree
101	RY(10)C12	3650	0.000000777	2.882901486 Hartree
102	RY(1)C13	3651	0.002044988	0.945988117 Hartree
103	RY(2)C13	3652	0.001273895	1.001148486 Hartree
104	RY(3)C13	3653	0.000159012	1.706076841 Hartree
105	RY(4)C13	3654	0.000080121	0.727910983 Hartree
106	RY(5)C13	3655	0.000007480	1.842051477 Hartree
107	RY(6)C13	3656	0.000005458	1.802368011 Hartree
108	RY(7)C13	3657	0.000001424	3.134068951 Hartree
109	RY(8)C13	3658	0.000000307	1.818127357 Hartree
110	RY(9)C13	3659	0.000000090	2.462118111 Hartree
111	RY(10)C13	3660	0.000000519	2.272827527 Hartree
112	RY(1)H14	3661	0.000783907	0.660620408 Hartree
113	RY(1)H15	3662	0.001096075	0.675486465 Hartree
114	RY(1)H16	3663	0.001096075	0.675486465 Hartree
115	RY(1)H17	3664	0.001473460	0.708605937 Hartree
116	RY(1)H18	3665	0.001473460	0.708605937 Hartree
117	RY(1)H19	3666	0.001499939	0.680602907 Hartree
118	RY(1)H20	3667	0.001499939	0.680602907 Hartree

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