WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C5H5(1-)
Symmetry	D5H
Basis	6-31G(d)
RB3LYP Energy	-193.500761454 Hartree
Dipole Moment	0.0000 Debye
Server	batch (127016)
CPU time	31 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.188160
2	C	-0.188160
3	C	-0.188160
4	C	-0.188160
5	C	-0.188160
6	H	-0.011840
7	H	-0.011840
8	H	-0.011840
9	H	-0.011840
10	H	-0.011840

Molecular Orbitals

Display Range		- / 85
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1'	2	-9.93289 Hartree
2	E1'	2	-9.93258 Hartree
3	E1'	2	-9.93258 Hartree
4	E2'	2	-9.93203 Hartree
5	E2'	2	-9.93203 Hartree
6	A1'	2	-0.60160 Hartree
7	E1'	2	-0.44739 Hartree
8	E1'	2	-0.44739 Hartree
9	E2'	2	-0.29794 Hartree
10	E2'	2	-0.29794 Hartree
11	A1'	2	-0.28113 Hartree
12	E1'	2	-0.14771 Hartree
13	E1'	2	-0.14771 Hartree
14	E2'	2	-0.12678 Hartree
15	E2'	2	-0.12678 Hartree
16	A2"	2	-0.11097 Hartree
17	E1"	2	0.04126 Hartree
18	E1"	2	0.04126 Hartree
19	A1'	0	0.30331 Hartree
20	E2"	0	0.31540 Hartree
21	E2"	0	0.31540 Hartree
22	E1'	0	0.35849 Hartree
23	E1'	0	0.35849 Hartree
24	E2'	0	0.36032 Hartree
25	E2'	0	0.36032 Hartree
26	E1'	0	0.47674 Hartree
27	E1'	0	0.47674 Hartree
28	E2'	0	0.57261 Hartree
29	E2'	0	0.57261 Hartree
30	A2'	0	0.67916 Hartree
31	A1'	0	0.76846 Hartree
32	A2"	0	0.78203 Hartree
33	E1"	0	0.83404 Hartree
34	E1"	0	0.83404 Hartree
35	E1'	0	0.83766 Hartree
36	E1'	0	0.83766 Hartree
37	E2'	0	0.83908 Hartree
38	E2'	0	0.83908 Hartree
39	A1'	0	0.90063 Hartree
40	E2"	0	0.90730 Hartree
41	E2"	0	0.90730 Hartree
42	E1'	0	1.03707 Hartree
43	E1'	0	1.03707 Hartree
44	E2'	0	1.06488 Hartree
45	E2'	0	1.06488 Hartree
46	A2'	0	1.10468 Hartree
47	E1'	0	1.15213 Hartree
48	E1'	0	1.15213 Hartree
49	A1'	0	1.15336 Hartree
50	E2'	0	1.35198 Hartree
51	E2'	0	1.35198 Hartree
52	E1'	0	1.42009 Hartree
53	E1'	0	1.42009 Hartree
54	A2"	0	1.61419 Hartree
55	E2"	0	1.63363 Hartree
56	E2"	0	1.63363 Hartree
57	E2'	0	1.69395 Hartree
58	E2'	0	1.69395 Hartree
59	E1"	0	1.79608 Hartree
60	E1"	0	1.79608 Hartree
61	A1'	0	1.94302 Hartree
62	A1'	0	2.08511 Hartree
63	E2'	0	2.21456 Hartree
64	E2'	0	2.21456 Hartree
65	E1'	0	2.26909 Hartree
66	E1'	0	2.26909 Hartree
67	E1"	0	2.46030 Hartree
68	E1"	0	2.46030 Hartree
69	E1'	0	2.46588 Hartree
70	E1'	0	2.46588 Hartree
71	E2"	0	2.55303 Hartree
72	E2"	0	2.55303 Hartree
73	A1"	0	2.76606 Hartree
74	E2'	0	2.84119 Hartree
75	E2'	0	2.84119 Hartree
76	E1'	0	2.91595 Hartree
77	E1'	0	2.91595 Hartree
78	E2'	0	3.18903 Hartree
79	E2'	0	3.18903 Hartree
80	A2'	0	3.21257 Hartree
81	A1'	0	4.31861 Hartree
82	E1'	0	4.38187 Hartree
83	E1'	0	4.38187 Hartree
84	E2'	0	4.70881 Hartree
85	E2'	0	4.70881 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.37636
2	C	-0.37650
3	C	-0.37664
4	C	-0.37664
5	C	-0.37650
6	H	0.17650
7	H	0.17660
8	H	0.17660
9	H	0.17650
10	H	0.17644

Natural Atomic Orbitals

Display Range		- / 85
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997951	-9.932401972 Hartree
2	C1 Val(2s)	0.952727316	0.154597919 Hartree
3	C1 Ryd(3s)	0.000329759	1.222092708 Hartree
4	C1 Ryd(4s)	0.000064980	4.488432050 Hartree
5	C1 Val(2p)	1.056673530	0.231647232 Hartree
6	C1 Ryd(3p)	0.003649656	0.881560201 Hartree
7	C1 Val(2p)	1.156794420	0.211289252 Hartree
8	C1 Ryd(3p)	0.003606500	1.276108042 Hartree
9	C1 Val(2p)	1.196459608	0.137645959 Hartree
10	C1 Ryd(3p)	0.002486773	0.843859119 Hartree
11	C1 Ryd(3d)	0.000736639	2.643241780 Hartree
12	C1 Ryd(3d)	0.000712955	2.168006428 Hartree
13	C1 Ryd(3d)	0.000293581	2.075844549 Hartree
14	C1 Ryd(3d)	0.001067365	2.512806950 Hartree
15	C1 Ryd(3d)	0.000760947	2.480897468 Hartree
16	C2 Cor(1s)	1.999997948	-9.932401954 Hartree
17	C2 Val(2s)	0.952771538	0.154598505 Hartree
18	C2 Ryd(3s)	0.000339833	1.221757995 Hartree
19	C2 Ryd(4s)	0.000065028	4.487570355 Hartree
20	C2 Val(2p)	1.147484164	0.212998147 Hartree
21	C2 Ryd(3p)	0.003563781	1.239937975 Hartree
22	C2 Val(2p)	1.066184826	0.229784144 Hartree
23	C2 Ryd(3p)	0.003553299	0.922622091 Hartree
24	C2 Val(2p)	1.196479753	0.137657340 Hartree
25	C2 Ryd(3p)	0.002501084	0.843774690 Hartree
26	C2 Ryd(3d)	0.000840127	2.600192317 Hartree
27	C2 Ryd(3d)	0.000332631	2.085710526 Hartree
28	C2 Ryd(3d)	0.000673602	2.160291910 Hartree
29	C2 Ryd(3d)	0.000953741	2.558286031 Hartree
30	C2 Ryd(3d)	0.000757185	2.482020012 Hartree
31	C3 Cor(1s)	1.999997943	-9.932401925 Hartree
32	C3 Val(2s)	0.952816825	0.154610938 Hartree
33	C3 Ryd(3s)	0.000344632	1.222326110 Hartree
34	C3 Ryd(4s)	0.000064954	4.485465005 Hartree
35	C3 Val(2p)	1.091348943	0.224576543 Hartree
36	C3 Ryd(3p)	0.003419060	1.025235766 Hartree
37	C3 Val(2p)	1.122601507	0.217975839 Hartree
38	C3 Ryd(3p)	0.003454718	1.145214460 Hartree
39	C3 Val(2p)	1.196508006	0.137674642 Hartree
40	C3 Ryd(3p)	0.002521858	0.843667238 Hartree
41	C3 Ryd(3d)	0.001038278	2.524810543 Hartree
42	C3 Ryd(3d)	0.000568369	2.136964910 Hartree
43	C3 Ryd(3d)	0.000438239	2.108283429 Hartree
44	C3 Ryd(3d)	0.000753113	2.631881592 Hartree
45	C3 Ryd(3d)	0.000760884	2.481120269 Hartree
46	C4 Cor(1s)	1.999997943	-9.932401925 Hartree
47	C4 Val(2s)	0.952816825	0.154610938 Hartree
48	C4 Ryd(3s)	0.000344632	1.222326110 Hartree
49	C4 Ryd(4s)	0.000064954	4.485465004 Hartree
50	C4 Val(2p)	1.091348943	0.224576543 Hartree
51	C4 Ryd(3p)	0.003419060	1.025235766 Hartree
52	C4 Val(2p)	1.122601507	0.217975839 Hartree
53	C4 Ryd(3p)	0.003454718	1.145214460 Hartree
54	C4 Val(2p)	1.196508006	0.137674642 Hartree
55	C4 Ryd(3p)	0.002521858	0.843667238 Hartree
56	C4 Ryd(3d)	0.001038278	2.524810543 Hartree
57	C4 Ryd(3d)	0.000568369	2.136964910 Hartree
58	C4 Ryd(3d)	0.000438239	2.108283429 Hartree
59	C4 Ryd(3d)	0.000753113	2.631881592 Hartree
60	C4 Ryd(3d)	0.000760884	2.481120269 Hartree
61	C5 Cor(1s)	1.999997948	-9.932401954 Hartree
62	C5 Val(2s)	0.952771538	0.154598505 Hartree
63	C5 Ryd(3s)	0.000339833	1.221757995 Hartree
64	C5 Ryd(4s)	0.000065028	4.487570355 Hartree
65	C5 Val(2p)	1.147484164	0.212998147 Hartree
66	C5 Ryd(3p)	0.003563781	1.239937975 Hartree
67	C5 Val(2p)	1.066184826	0.229784144 Hartree
68	C5 Ryd(3p)	0.003553299	0.922622091 Hartree
69	C5 Val(2p)	1.196479753	0.137657340 Hartree
70	C5 Ryd(3p)	0.002501084	0.843774690 Hartree
71	C5 Ryd(3d)	0.000840127	2.600192317 Hartree
72	C5 Ryd(3d)	0.000332631	2.085710526 Hartree
73	C5 Ryd(3d)	0.000673602	2.160291910 Hartree
74	C5 Ryd(3d)	0.000953741	2.558286031 Hartree
75	C5 Ryd(3d)	0.000757185	2.482020012 Hartree
76	H6 Val(1s)	0.822260820	0.287574801 Hartree
77	H6 Ryd(2s)	0.001242802	0.772598730 Hartree
78	H7 Val(1s)	0.822161739	0.288320573 Hartree
79	H7 Ryd(2s)	0.001238097	0.771559546 Hartree
80	H8 Val(1s)	0.822161739	0.288320573 Hartree
81	H8 Ryd(2s)	0.001238097	0.771559546 Hartree
82	H9 Val(1s)	0.822260820	0.287574801 Hartree
83	H9 Ryd(2s)	0.001242802	0.772598730 Hartree
84	H10 Val(1s)	0.822321746	0.287111645 Hartree
85	H10 Ryd(2s)	0.001237627	0.773266774 Hartree

Natural Hybrid Orbitals

Display Range		- / 85
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997951	-9.932401972 Hartree
2	CR(1)C2 s(100.00%)	1.999997948	-9.932401954 Hartree
3	CR(1)C3 s(100.00%)	1.999997943	-9.932401925 Hartree
4	CR(1)C4 s(100.00%)	1.999997943	-9.932401925 Hartree
5	CR(1)C5 s(100.00%)	1.999997948	-9.932401954 Hartree
6	LP(1)C1 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.197942444	0.134293415 Hartree
7	BD(1)C1(C2) 1s(34.95%)p1.86(64.99%)d0.00(0.06%)	0.994525804	0.246257451 Hartree
8	BD(1)C2(C1) 2s(34.97%)p1.86(64.97%)d0.00(0.06%)	0.995163385	0.245984366 Hartree
9	BD(1)C1(C5) 1s(34.95%)p1.86(64.99%)d0.00(0.06%)	0.994525804	0.246257451 Hartree
10	BD(1)C5(C1) 5s(34.97%)p1.86(64.97%)d0.00(0.06%)	0.995163385	0.245984366 Hartree
11	BD(1)C1(H10) 1s(29.96%)p2.34(69.97%)d0.00(0.08%)	1.182182327	0.122224424 Hartree
12	BD(1)H10(C1) 10s(100.00%)	0.822321144	0.287563623 Hartree
13	BD(1)C2(C3) 2s(34.94%)p1.86(65.00%)d0.00(0.06%)	0.994266985	0.246322027 Hartree
14	BD(1)C3(C2) 3s(34.97%)p1.86(64.97%)d0.00(0.06%)	0.995260618	0.245906282 Hartree
15	BD(2)C2(C3) 2s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.197733927	0.135418046 Hartree
16	BD(2)C3(C2) 3s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.197776320	0.135419583 Hartree
17	BD(1)C2(H9) 2s(29.96%)p2.34(69.97%)d0.00(0.08%)	1.182096264	0.122538697 Hartree
18	BD(1)H9(C2) 9s(100.00%)	0.822260175	0.288043444 Hartree
19	BD(1)C3(C4) 3s(34.95%)p1.86(64.99%)d0.00(0.06%)	0.994710444	0.246119364 Hartree
20	BD(1)C4(C3) 4s(34.95%)p1.86(64.99%)d0.00(0.06%)	0.994710444	0.246119364 Hartree
21	BD(1)C3(H8) 3s(29.96%)p2.34(69.97%)d0.00(0.08%)	1.181960110	0.123037973 Hartree
22	BD(1)H8(C3) 8s(100.00%)	0.822161021	0.288815942 Hartree
23	BD(1)C4(C5) 4s(34.97%)p1.86(64.97%)d0.00(0.06%)	0.995260618	0.245906282 Hartree
24	BD(1)C5(C4) 5s(34.94%)p1.86(65.00%)d0.00(0.06%)	0.994266985	0.246322027 Hartree
25	BD(2)C4(C5) 4s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.197776320	0.135419583 Hartree
26	BD(2)C5(C4) 5s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.197733927	0.135418046 Hartree
27	BD(1)C4(H7) 4s(29.96%)p2.34(69.97%)d0.00(0.08%)	1.181960110	0.123037973 Hartree
28	BD(1)H7(C4) 7s(100.00%)	0.822161021	0.288815942 Hartree
29	BD(1)C5(H6) 5s(29.96%)p2.34(69.97%)d0.00(0.08%)	1.182096264	0.122538697 Hartree
30	BD(1)H6(C5) 6s(100.00%)	0.822260175	0.288043444 Hartree
31	RY(1)C1 s(2.19%)p38.78(84.87%)d5.91(12.94%)	0.003408661	1.515995440 Hartree
32	RY(2)C1 s(0.00%)p1.00(98.07%)d0.02(1.93%)	0.001502453	0.909460709 Hartree
33	RY(3)C1 s(0.00%)p1.00(90.16%)d0.11(9.84%)	0.001297518	0.939037005 Hartree
34	RY(4)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000712955	2.168006428 Hartree
35	RY(5)C1 s(95.20%)p0.03(3.30%)d0.02(1.50%)	0.000189202	1.514540075 Hartree
36	RY(6)C1 s(0.00%)p1.00(1.99%)d49.19(98.01%)	0.000048632	2.599771449 Hartree
37	RY(7)C1 s(77.07%)p0.02(1.48%)d0.28(21.45%)	0.000027958	3.621519996 Hartree
38	RY(8)C1 s(0.00%)p1.00(9.85%)d9.15(90.15%)	0.000000000	1.984019209 Hartree
39	RY(9)C1 s(21.77%)p0.41(8.96%)d3.18(69.27%)	0.000000027	2.770036726 Hartree
40	RY(10)C1 s(3.92%)p0.35(1.37%)d24.16(94.71%)	0.000000242	2.556609880 Hartree
41	RY(1)C2 s(2.64%)p31.78(83.95%)d5.08(13.41%)	0.003260840	1.525046891 Hartree
42	RY(2)C2 s(0.03%)p99.99(97.80%)d68.36(2.16%)	0.001460742	0.915728234 Hartree
43	RY(3)C2 s(0.00%)p1.00(86.65%)d0.15(13.35%)	0.001377578	0.986040653 Hartree
44	RY(4)C2 s(0.00%)p1.00(3.56%)d27.07(96.44%)	0.000875565	2.120987416 Hartree
45	RY(5)C2 s(94.55%)p0.04(3.92%)d0.02(1.54%)	0.000184834	1.511984135 Hartree
46	RY(6)C2 s(0.05%)p43.48(2.16%)d99.99(97.79%)	0.000049778	2.600327731 Hartree
47	RY(7)C2 s(73.47%)p0.02(1.81%)d0.34(24.72%)	0.000030408	3.544756543 Hartree
48	RY(8)C2 s(24.00%)p0.36(8.61%)d2.81(67.40%)	0.000000047	2.817108165 Hartree
49	RY(9)C2 s(0.00%)p1.00(9.82%)d9.18(90.18%)	0.000000000	1.984988351 Hartree
50	RY(10)C2 s(5.40%)p0.33(1.81%)d17.17(92.79%)	0.000000236	2.579970784 Hartree
51	RY(1)C3 s(3.47%)p23.67(82.06%)d4.18(14.48%)	0.003012011	1.549045948 Hartree
52	RY(2)C3 s(0.01%)p1.00(97.91%)d0.02(2.08%)	0.001397675	0.914429766 Hartree
53	RY(3)C3 s(0.00%)p1.00(86.24%)d0.16(13.76%)	0.001387629	0.991762288 Hartree
54	RY(4)C3 s(0.00%)p1.00(4.02%)d23.90(95.98%)	0.000872523	2.114418321 Hartree
55	RY(5)C3 s(93.68%)p0.05(4.88%)d0.02(1.44%)	0.000176600	1.511811134 Hartree
56	RY(6)C3 s(0.03%)p62.42(2.12%)d99.99(97.85%)	0.000050520	2.598361079 Hartree
57	RY(7)C3 s(67.83%)p0.03(2.32%)d0.44(29.84%)	0.000034700	3.427318765 Hartree
58	RY(8)C3 s(0.00%)p1.00(9.78%)d9.22(90.22%)	0.000000000	1.984990026 Hartree
59	RY(9)C3 s(29.64%)p0.31(9.23%)d2.06(61.12%)	0.000000031	2.915042533 Hartree
60	RY(10)C3 s(5.46%)p0.28(1.55%)d17.02(92.99%)	0.000000206	2.582144220 Hartree
61	RY(1)C4 s(3.47%)p23.67(82.06%)d4.18(14.48%)	0.003012011	1.549045948 Hartree
62	RY(2)C4 s(0.01%)p1.00(97.91%)d0.02(2.08%)	0.001397675	0.914429766 Hartree
63	RY(3)C4 s(0.00%)p1.00(86.24%)d0.16(13.76%)	0.001387629	0.991762288 Hartree
64	RY(4)C4 s(0.00%)p1.00(4.02%)d23.90(95.98%)	0.000872523	2.114418321 Hartree
65	RY(5)C4 s(93.68%)p0.05(4.88%)d0.02(1.44%)	0.000176600	1.511811134 Hartree
66	RY(6)C4 s(0.03%)p62.42(2.12%)d99.99(97.85%)	0.000050520	2.598361079 Hartree
67	RY(7)C4 s(67.83%)p0.03(2.32%)d0.44(29.84%)	0.000034700	3.427318765 Hartree
68	RY(8)C4 s(0.00%)p1.00(9.78%)d9.22(90.22%)	0.000000000	1.984990026 Hartree
69	RY(9)C4 s(29.64%)p0.31(9.23%)d2.06(61.12%)	0.000000031	2.915042504 Hartree
70	RY(10)C4 s(5.46%)p0.28(1.55%)d17.02(92.99%)	0.000000206	2.582144250 Hartree
71	RY(1)C5 s(2.64%)p31.78(83.95%)d5.08(13.41%)	0.003260840	1.525046891 Hartree
72	RY(2)C5 s(0.03%)p99.99(97.80%)d68.36(2.16%)	0.001460742	0.915728234 Hartree
73	RY(3)C5 s(0.00%)p1.00(86.65%)d0.15(13.35%)	0.001377578	0.986040653 Hartree
74	RY(4)C5 s(0.00%)p1.00(3.56%)d27.07(96.44%)	0.000875565	2.120987416 Hartree
75	RY(5)C5 s(94.55%)p0.04(3.92%)d0.02(1.54%)	0.000184834	1.511984134 Hartree
76	RY(6)C5 s(0.05%)p43.48(2.16%)d99.99(97.79%)	0.000049778	2.600327731 Hartree
77	RY(7)C5 s(73.47%)p0.02(1.81%)d0.34(24.72%)	0.000030408	3.544756542 Hartree
78	RY(8)C5 s(24.00%)p0.36(8.61%)d2.81(67.40%)	0.000000047	2.817108186 Hartree
79	RY(9)C5 s(0.00%)p1.00(9.82%)d9.18(90.18%)	0.000000000	1.984988351 Hartree
80	RY(10)C5 s(5.40%)p0.33(1.81%)d17.17(92.79%)	0.000000236	2.579970764 Hartree
81	RY(1)H6 s(100.00%)	0.001243448	0.772130087 Hartree
82	RY(1)H7 s(100.00%)	0.001238815	0.771064177 Hartree
83	RY(1)H8 s(100.00%)	0.001238815	0.771064177 Hartree
84	RY(1)H9 s(100.00%)	0.001243448	0.772130087 Hartree
85	RY(1)H10 s(100.00%)	0.001238229	0.772814796 Hartree

Natural Bond Orbitals

Display Range		- / 85
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1089	1.999997951	-9.932401972 Hartree
2	CR(1)C2	1090	1.999997948	-9.932401954 Hartree
3	CR(1)C3	1091	1.999997943	-9.932401925 Hartree
4	CR(1)C4	1092	1.999997943	-9.932401925 Hartree
5	CR(1)C5	1093	1.999997948	-9.932401954 Hartree
6	LP(1)C1	1094	1.197942444	0.134293415 Hartree
7	BD(1)C1-C2	1095, 1096	1.978157417	-0.306715721 Hartree
8	BD(1)C1-C5	1097, 1098	1.978157417	-0.306715721 Hartree
9	BD(1)C1-H10	1099, 1100	1.989721500	-0.260678023 Hartree
10	BD(1)C2-C3	1101, 1102	1.978014442	-0.306596736 Hartree
11	BD(2)C2-C3	1103, 1104	1.844354279	0.005252434 Hartree
12	BD(1)C2-H9	1105, 1106	1.989607168	-0.260566417 Hartree
13	BD(1)C3-C4	1107, 1108	1.977920379	-0.306523238 Hartree
14	BD(1)C3-H8	1109, 1110	1.989422696	-0.260386254 Hartree
15	BD(1)C4-C5	1111, 1112	1.978014442	-0.306596736 Hartree
16	BD(2)C4-C5	1113, 1114	1.844354279	0.005252434 Hartree
17	BD(1)C4-H7	1115, 1116	1.989422696	-0.260386254 Hartree
18	BD(1)C5-H6	1117, 1118	1.989607168	-0.260566417 Hartree
19	BD*(1)C1-C2		0.011531772	0.798957538 Hartree
20	BD*(1)C1-C5		0.011531772	0.798957538 Hartree
21	BD*(1)C1-H10		0.014781971	0.670466069 Hartree
22	BD*(1)C2-C3		0.011513161	0.798825046 Hartree
23	BD*(2)C2-C3		0.551155968	0.265585195 Hartree
24	BD*(1)C2-H9		0.014749271	0.671148558 Hartree
25	BD*(1)C3-C4		0.011500508	0.798761965 Hartree
26	BD*(1)C3-H8		0.014698435	0.672240169 Hartree
27	BD*(1)C4-C5		0.011513161	0.798825046 Hartree
28	BD*(2)C4-C5		0.551155968	0.265585195 Hartree
29	BD*(1)C4-H7		0.014698435	0.672240169 Hartree
30	BD*(1)C5-H6		0.014749271	0.671148558 Hartree
31	RY(1)C1	1119	0.003408661	1.515995440 Hartree
32	RY(2)C1	1120	0.001502453	0.909460709 Hartree
33	RY(3)C1	1121	0.001297518	0.939037005 Hartree
34	RY(4)C1	1122	0.000712955	2.168006428 Hartree
35	RY(5)C1	1123	0.000189202	1.514540075 Hartree
36	RY(6)C1	1124	0.000048632	2.599771449 Hartree
37	RY(7)C1	1125	0.000027958	3.621519996 Hartree
38	RY(8)C1	1126	0.000000000	1.984019209 Hartree
39	RY(9)C1	1127	0.000000027	2.770036726 Hartree
40	RY(10)C1	1128	0.000000242	2.556609880 Hartree
41	RY(1)C2	1129	0.003260840	1.525046891 Hartree
42	RY(2)C2	1130	0.001460742	0.915728234 Hartree
43	RY(3)C2	1131	0.001377578	0.986040653 Hartree
44	RY(4)C2	1132	0.000875565	2.120987416 Hartree
45	RY(5)C2	1133	0.000184834	1.511984135 Hartree
46	RY(6)C2	1134	0.000049778	2.600327731 Hartree
47	RY(7)C2	1135	0.000030408	3.544756543 Hartree
48	RY(8)C2	1136	0.000000047	2.817108165 Hartree
49	RY(9)C2	1137	0.000000000	1.984988351 Hartree
50	RY(10)C2	1138	0.000000236	2.579970784 Hartree
51	RY(1)C3	1139	0.003012011	1.549045948 Hartree
52	RY(2)C3	1140	0.001397675	0.914429766 Hartree
53	RY(3)C3	1141	0.001387629	0.991762288 Hartree
54	RY(4)C3	1142	0.000872523	2.114418321 Hartree
55	RY(5)C3	1143	0.000176600	1.511811134 Hartree
56	RY(6)C3	1144	0.000050520	2.598361079 Hartree
57	RY(7)C3	1145	0.000034700	3.427318765 Hartree
58	RY(8)C3	1146	0.000000000	1.984990026 Hartree
59	RY(9)C3	1147	0.000000031	2.915042533 Hartree
60	RY(10)C3	1148	0.000000206	2.582144220 Hartree
61	RY(1)C4	1149	0.003012011	1.549045948 Hartree
62	RY(2)C4	1150	0.001397675	0.914429766 Hartree
63	RY(3)C4	1151	0.001387629	0.991762288 Hartree
64	RY(4)C4	1152	0.000872523	2.114418321 Hartree
65	RY(5)C4	1153	0.000176600	1.511811134 Hartree
66	RY(6)C4	1154	0.000050520	2.598361079 Hartree
67	RY(7)C4	1155	0.000034700	3.427318765 Hartree
68	RY(8)C4	1156	0.000000000	1.984990026 Hartree
69	RY(9)C4	1157	0.000000031	2.915042504 Hartree
70	RY(10)C4	1158	0.000000206	2.582144250 Hartree
71	RY(1)C5	1159	0.003260840	1.525046891 Hartree
72	RY(2)C5	1160	0.001460742	0.915728234 Hartree
73	RY(3)C5	1161	0.001377578	0.986040653 Hartree
74	RY(4)C5	1162	0.000875565	2.120987416 Hartree
75	RY(5)C5	1163	0.000184834	1.511984134 Hartree
76	RY(6)C5	1164	0.000049778	2.600327731 Hartree
77	RY(7)C5	1165	0.000030408	3.544756542 Hartree
78	RY(8)C5	1166	0.000000047	2.817108186 Hartree
79	RY(9)C5	1167	0.000000000	1.984988351 Hartree
80	RY(10)C5	1168	0.000000236	2.579970764 Hartree
81	RY(1)H6	1169	0.001243448	0.772130087 Hartree
82	RY(1)H7	1170	0.001238815	0.771064177 Hartree
83	RY(1)H8	1171	0.001238815	0.771064177 Hartree
84	RY(1)H9	1172	0.001243448	0.772130087 Hartree
85	RY(1)H10	1173	0.001238229	0.772814796 Hartree

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