WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C4H8
Symmetry	C2H
Basis	6-31G(d)
RHF Energy	-156.109395157 Hartree
MP2 Energy	-156.62592365622 Hartree
Dipole Moment	0.0000 Debye
Server	batch (368885)
CPU time	2.8 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.507285
2	C	-0.162896
3	C	-0.162896
4	C	-0.507285
5	H	0.166606
6	H	0.168024
7	H	0.166606
8	H	0.168945
9	H	0.168945
10	H	0.168024
11	H	0.166606
12	H	0.166606

Molecular Orbitals

Display Range		- / 76
Orbital	Symmetry	Occupancy	Energy	Actions
1	AG	2	-11.22416 Hartree
2	BU	2	-11.22255 Hartree
3	AG	2	-11.21770 Hartree
4	BU	2	-11.21769 Hartree
5	AG	2	-1.07252 Hartree
6	BU	2	-0.98110 Hartree
7	AG	2	-0.87395 Hartree
8	BU	2	-0.74115 Hartree
9	BU	2	-0.60309 Hartree
10	AG	2	-0.60226 Hartree
11	AU	2	-0.56873 Hartree
12	BG	2	-0.55222 Hartree
13	BU	2	-0.51918 Hartree
14	AG	2	-0.50552 Hartree
15	AG	2	-0.47936 Hartree
16	AU	2	-0.33677 Hartree
17	BG	0	0.19448 Hartree
18	BU	0	0.26123 Hartree
19	AG	0	0.26307 Hartree
20	BU	0	0.27224 Hartree
21	BG	0	0.32155 Hartree
22	AG	0	0.32323 Hartree
23	AU	0	0.33778 Hartree
24	BU	0	0.33869 Hartree
25	AG	0	0.34356 Hartree
26	BU	0	0.42811 Hartree
27	AG	0	0.46807 Hartree
28	BU	0	0.61100 Hartree
29	AG	0	0.69647 Hartree
30	BU	0	0.72165 Hartree
31	AU	0	0.75745 Hartree
32	BG	0	0.76714 Hartree
33	AG	0	0.81934 Hartree
34	BU	0	0.84931 Hartree
35	AU	0	0.92345 Hartree
36	BG	0	0.93076 Hartree
37	AG	0	0.94050 Hartree
38	BU	0	0.97386 Hartree
39	AG	0	1.02908 Hartree
40	BU	0	1.05088 Hartree
41	BU	0	1.14271 Hartree
42	AU	0	1.14279 Hartree
43	AG	0	1.15700 Hartree
44	BG	0	1.16924 Hartree
45	AG	0	1.18518 Hartree
46	BU	0	1.21456 Hartree
47	BU	0	1.23135 Hartree
48	AG	0	1.24159 Hartree
49	BU	0	1.39618 Hartree
50	AG	0	1.45695 Hartree
51	AG	0	1.53327 Hartree
52	AU	0	1.64763 Hartree
53	BU	0	1.65318 Hartree
54	BG	0	1.74340 Hartree
55	AU	0	1.94674 Hartree
56	AG	0	2.05547 Hartree
57	BU	0	2.11041 Hartree
58	BU	0	2.18535 Hartree
59	BG	0	2.22750 Hartree
60	AG	0	2.26277 Hartree
61	AG	0	2.36802 Hartree
62	AU	0	2.41643 Hartree
63	BU	0	2.55880 Hartree
64	BG	0	2.62149 Hartree
65	AG	0	2.63212 Hartree
66	BU	0	2.63320 Hartree
67	AU	0	2.71125 Hartree
68	AG	0	2.75699 Hartree
69	BG	0	2.80373 Hartree
70	BU	0	3.00169 Hartree
71	BU	0	3.20195 Hartree
72	AG	0	3.29976 Hartree
73	AG	0	4.54164 Hartree
74	BU	0	4.61992 Hartree
75	AG	0	4.74742 Hartree
76	BU	0	4.87010 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.65504
2	C	-0.21529
3	C	-0.21529
4	C	-0.65504
5	H	0.22233
6	H	0.21823
7	H	0.22233
8	H	0.20744
9	H	0.20744
10	H	0.21823
11	H	0.22233
12	H	0.22233

Natural Atomic Orbitals

Display Range		- / 76
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999434528	-11.076693943 Hartree
2	C1 Val(2S)	1.096599054	-0.274890667 Hartree
3	C1 Ryd(3S)	0.000445463	1.468794511 Hartree
4	C1 Ryd(4S)	0.000005221	4.655068668 Hartree
5	C1 Val(2p)	1.232727249	-0.067137002 Hartree
6	C1 Ryd(3p)	0.003556307	0.874544633 Hartree
7	C1 Val(2p)	1.088300661	-0.038795498 Hartree
8	C1 Ryd(3p)	0.001206924	0.739735155 Hartree
9	C1 Val(2p)	1.226399508	-0.066824358 Hartree
10	C1 Ryd(3p)	0.000381578	0.839015279 Hartree
11	C1 Ryd(3d)	0.000762440	2.324622459 Hartree
12	C1 Ryd(3d)	0.001419534	2.347095257 Hartree
13	C1 Ryd(3d)	0.000894509	2.238332219 Hartree
14	C1 Ryd(3d)	0.001565750	2.543144400 Hartree
15	C1 Ryd(3d)	0.001337769	2.442588118 Hartree
16	C2 Cor(1S)	1.999035191	-11.068048928 Hartree
17	C2 Val(2S)	0.967059718	-0.167596349 Hartree
18	C2 Ryd(3S)	0.001175006	1.265863870 Hartree
19	C2 Ryd(4S)	0.000028417	4.514092145 Hartree
20	C2 Val(2p)	1.165781251	-0.017463354 Hartree
21	C2 Ryd(3p)	0.004336202	1.065192010 Hartree
22	C2 Val(2p)	1.062786074	0.001135287 Hartree
23	C2 Ryd(3p)	0.005167175	1.050690238 Hartree
24	C2 Val(2p)	1.001275402	-0.042214960 Hartree
25	C2 Ryd(3p)	0.003193617	0.850567763 Hartree
26	C2 Ryd(3d)	0.001456291	2.710442628 Hartree
27	C2 Ryd(3d)	0.001199529	2.161438492 Hartree
28	C2 Ryd(3d)	0.000642832	2.212094003 Hartree
29	C2 Ryd(3d)	0.001352948	2.696856301 Hartree
30	C2 Ryd(3d)	0.000802436	2.542590517 Hartree
31	C3 Cor(1S)	1.999035191	-11.068048928 Hartree
32	C3 Val(2S)	0.967059718	-0.167596349 Hartree
33	C3 Ryd(3S)	0.001175006	1.265863870 Hartree
34	C3 Ryd(4S)	0.000028417	4.514092145 Hartree
35	C3 Val(2p)	1.165781251	-0.017463354 Hartree
36	C3 Ryd(3p)	0.004336202	1.065192010 Hartree
37	C3 Val(2p)	1.062786074	0.001135287 Hartree
38	C3 Ryd(3p)	0.005167175	1.050690238 Hartree
39	C3 Val(2p)	1.001275402	-0.042214960 Hartree
40	C3 Ryd(3p)	0.003193617	0.850567763 Hartree
41	C3 Ryd(3d)	0.001456291	2.710442628 Hartree
42	C3 Ryd(3d)	0.001199529	2.161438492 Hartree
43	C3 Ryd(3d)	0.000642832	2.212094003 Hartree
44	C3 Ryd(3d)	0.001352948	2.696856301 Hartree
45	C3 Ryd(3d)	0.000802436	2.542590517 Hartree
46	C4 Cor(1S)	1.999434528	-11.076693943 Hartree
47	C4 Val(2S)	1.096599054	-0.274890667 Hartree
48	C4 Ryd(3S)	0.000445463	1.468794511 Hartree
49	C4 Ryd(4S)	0.000005221	4.655068668 Hartree
50	C4 Val(2p)	1.232727249	-0.067137002 Hartree
51	C4 Ryd(3p)	0.003556307	0.874544633 Hartree
52	C4 Val(2p)	1.088300661	-0.038795498 Hartree
53	C4 Ryd(3p)	0.001206924	0.739735155 Hartree
54	C4 Val(2p)	1.226399508	-0.066824358 Hartree
55	C4 Ryd(3p)	0.000381578	0.839015279 Hartree
56	C4 Ryd(3d)	0.000762440	2.324622459 Hartree
57	C4 Ryd(3d)	0.001419534	2.347095257 Hartree
58	C4 Ryd(3d)	0.000894509	2.238332219 Hartree
59	C4 Ryd(3d)	0.001565750	2.543144400 Hartree
60	C4 Ryd(3d)	0.001337769	2.442588118 Hartree
61	H5 Val(1S)	0.776708658	0.170911188 Hartree
62	H5 Ryd(2S)	0.000960228	0.828360373 Hartree
63	H6 Val(1S)	0.780952498	0.173008811 Hartree
64	H6 Ryd(2S)	0.000821929	0.838800935 Hartree
65	H7 Val(1S)	0.776708658	0.170911188 Hartree
66	H7 Ryd(2S)	0.000960228	0.828360373 Hartree
67	H8 Val(1S)	0.791699024	0.185086057 Hartree
68	H8 Ryd(2S)	0.000860191	0.776704517 Hartree
69	H9 Val(1S)	0.791699024	0.185086057 Hartree
70	H9 Ryd(2S)	0.000860191	0.776704517 Hartree
71	H10 Val(1S)	0.780952498	0.173008811 Hartree
72	H10 Ryd(2S)	0.000821929	0.838800935 Hartree
73	H11 Val(1S)	0.776708658	0.170911188 Hartree
74	H11 Ryd(2S)	0.000960228	0.828360373 Hartree
75	H12 Val(1S)	0.776708658	0.170911188 Hartree
76	H12 Ryd(2S)	0.000960228	0.828360373 Hartree

Natural Hybrid Orbitals

Display Range		- / 76
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(28.61%)p2.49(71.28%)d0.00(0.11%)	1.000130590	-0.050596287 Hartree
2	BD(1)C2(C1) 2s(32.91%)p2.04(66.99%)d0.00(0.10%)	0.996907054	-0.051638610 Hartree
3	BD(1)C1(H10) 1s(24.01%)p3.16(75.87%)d0.00(0.12%)	1.215713933	-0.122346526 Hartree
4	BD(1)H10(C1) 10s(100.00%)	0.780952139	0.173473382 Hartree
5	BD(1)C1(H11) 1s(23.70%)p3.21(76.18%)d0.01(0.12%)	1.217563809	-0.123526850 Hartree
6	BD(1)H11(C1) 11s(100.00%)	0.776707289	0.171830928 Hartree
7	BD(1)C1(H12) 1s(23.70%)p3.21(76.18%)d0.01(0.12%)	1.217563809	-0.123526850 Hartree
8	BD(1)H12(C1) 12s(100.00%)	0.776707289	0.171830928 Hartree
9	BD(1)C2(C3) 2s(38.92%)p1.57(61.00%)d0.00(0.08%)	0.999908966	0.010482305 Hartree
10	BD(1)C3(C2) 3s(38.92%)p1.57(61.00%)d0.00(0.08%)	0.999908966	0.010482305 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.84%)d0.00(0.16%)	1.004108871	-0.047007678 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.84%)d0.00(0.16%)	1.004108871	-0.047007678 Hartree
13	BD(1)C2(H9) 2s(28.16%)p2.55(71.72%)d0.00(0.12%)	1.204655335	-0.112448729 Hartree
14	BD(1)H9(C2) 9s(100.00%)	0.791695825	0.186415409 Hartree
15	BD(1)C3(C4) 3s(32.91%)p2.04(66.99%)d0.00(0.10%)	0.996907054	-0.051638610 Hartree
16	BD(1)C4(C3) 4s(28.61%)p2.49(71.28%)d0.00(0.11%)	1.000130590	-0.050596287 Hartree
17	BD(1)C3(H8) 3s(28.16%)p2.55(71.72%)d0.00(0.12%)	1.204655335	-0.112448729 Hartree
18	BD(1)H8(C3) 8s(100.00%)	0.791695825	0.186415409 Hartree
19	BD(1)C4(H5) 4s(23.70%)p3.21(76.18%)d0.01(0.12%)	1.217563809	-0.123526850 Hartree
20	BD(1)H5(C4) 5s(100.00%)	0.776707289	0.171830928 Hartree
21	BD(1)C4(H6) 4s(24.01%)p3.16(75.87%)d0.00(0.12%)	1.215713933	-0.122346526 Hartree
22	BD(1)H6(C4) 6s(100.00%)	0.780952139	0.173473382 Hartree
23	BD(1)C4(H7) 4s(23.70%)p3.21(76.18%)d0.01(0.12%)	1.217563809	-0.123526850 Hartree
24	BD(1)H7(C4) 7s(100.00%)	0.776707289	0.171830928 Hartree
25	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999434992	-11.076558111 Hartree
26	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999040889	-11.068542781 Hartree
27	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999040889	-11.068542781 Hartree
28	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999434992	-11.076558111 Hartree
29	RY*(1)C1 s(0.58%)p99.99(95.51%)d6.69(3.91%)	0.003412413	0.944619053 Hartree
30	RY*(2)C1 s(0.00%)p1.00(43.25%)d1.31(56.75%)	0.000738609	1.783802592 Hartree
31	RY*(3)C1 s(11.16%)p7.82(87.28%)d0.14(1.56%)	0.000449204	0.851090225 Hartree
32	RY*(4)C1 s(99.71%)p0.00(0.28%)d0.00(0.00%)	0.000003353	4.637262672 Hartree
33	RY*(5)C1 s(88.20%)p0.13(11.80%)d0.00(0.00%)	0.000005748	1.388801438 Hartree
34	RY*(6)C1 s(0.17%)p23.46(3.92%)d99.99(95.92%)	0.000003910	2.267851641 Hartree
35	RY*(7)C1 s(0.00%)p1.00(15.15%)d5.60(84.85%)	0.000000280	2.042391225 Hartree
36	RY*(8)C1 s(0.00%)p1.00(41.76%)d1.39(58.24%)	0.000000097	1.592016060 Hartree
37	RY*(9)C1 s(0.15%)p9.02(1.32%)d99.99(98.53%)	0.000010020	2.510409069 Hartree
38	RY*(10)C1 s(0.00%)p1.00(0.22%)d99.99(99.78%)	0.000005728	2.426909881 Hartree
39	RY*(1)C2 s(1.42%)p65.82(93.62%)d3.48(4.95%)	0.005326492	1.325225875 Hartree
40	RY*(2)C2 s(6.18%)p14.92(92.16%)d0.27(1.67%)	0.002643307	0.931307590 Hartree
41	RY*(3)C2 s(0.00%)p1.00(85.45%)d0.17(14.55%)	0.002157111	1.064677446 Hartree
42	RY*(4)C2 s(60.82%)p0.07(4.21%)d0.58(34.97%)	0.000335660	1.781546541 Hartree
43	RY*(5)C2 s(42.78%)p0.13(5.37%)d1.21(51.85%)	0.000095983	2.166859513 Hartree
44	RY*(6)C2 s(15.47%)p0.18(2.78%)d5.28(81.75%)	0.000058744	2.901980551 Hartree
45	RY*(7)C2 s(0.00%)p1.00(14.63%)d5.84(85.37%)	0.000045397	2.060790537 Hartree
46	RY*(8)C2 s(72.23%)p0.02(1.77%)d0.36(26.00%)	0.000000427	4.112089042 Hartree
47	RY*(9)C2 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000000000	2.103424993 Hartree
48	RY*(10)C2 s(1.11%)p0.34(0.37%)d88.50(98.51%)	0.000007854	2.596893067 Hartree
49	RY*(1)C3 s(1.42%)p65.82(93.62%)d3.48(4.95%)	0.005326492	1.325225875 Hartree
50	RY*(2)C3 s(6.18%)p14.92(92.16%)d0.27(1.67%)	0.002643307	0.931307590 Hartree
51	RY*(3)C3 s(0.00%)p1.00(85.45%)d0.17(14.55%)	0.002157111	1.064677446 Hartree
52	RY*(4)C3 s(60.82%)p0.07(4.21%)d0.58(34.97%)	0.000335660	1.781546541 Hartree
53	RY*(5)C3 s(42.78%)p0.13(5.37%)d1.21(51.85%)	0.000095983	2.166859513 Hartree
54	RY*(6)C3 s(15.47%)p0.18(2.78%)d5.28(81.75%)	0.000058744	2.901980551 Hartree
55	RY*(7)C3 s(0.00%)p1.00(14.63%)d5.84(85.37%)	0.000045397	2.060790537 Hartree
56	RY*(8)C3 s(72.23%)p0.02(1.77%)d0.36(26.00%)	0.000000427	4.112089042 Hartree
57	RY*(9)C3 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000000000	2.103424993 Hartree
58	RY*(10)C3 s(1.11%)p0.34(0.37%)d88.50(98.51%)	0.000007854	2.596893067 Hartree
59	RY*(1)C4 s(0.58%)p99.99(95.51%)d6.69(3.91%)	0.003412413	0.944619053 Hartree
60	RY*(2)C4 s(0.00%)p1.00(43.25%)d1.31(56.75%)	0.000738609	1.783802592 Hartree
61	RY*(3)C4 s(11.16%)p7.82(87.28%)d0.14(1.56%)	0.000449204	0.851090225 Hartree
62	RY*(4)C4 s(99.71%)p0.00(0.28%)d0.00(0.00%)	0.000003353	4.637262672 Hartree
63	RY*(5)C4 s(88.20%)p0.13(11.80%)d0.00(0.00%)	0.000005748	1.388801438 Hartree
64	RY*(6)C4 s(0.17%)p23.46(3.92%)d99.99(95.92%)	0.000003910	2.267851641 Hartree
65	RY*(7)C4 s(0.00%)p1.00(15.15%)d5.60(84.85%)	0.000000280	2.042391225 Hartree
66	RY*(8)C4 s(0.00%)p1.00(41.76%)d1.39(58.24%)	0.000000097	1.592016060 Hartree
67	RY*(9)C4 s(0.15%)p9.02(1.32%)d99.99(98.53%)	0.000010020	2.510409069 Hartree
68	RY*(10)C4 s(0.00%)p1.00(0.22%)d99.99(99.78%)	0.000005728	2.426909881 Hartree
69	RY*(1)H5 s(100.00%)	0.000961597	0.827440633 Hartree
70	RY*(1)H6 s(100.00%)	0.000822289	0.838336364 Hartree
71	RY*(1)H7 s(100.00%)	0.000961597	0.827440633 Hartree
72	RY*(1)H8 s(100.00%)	0.000863391	0.775375164 Hartree
73	RY*(1)H9 s(100.00%)	0.000863391	0.775375164 Hartree
74	RY*(1)H10 s(100.00%)	0.000822289	0.838336364 Hartree
75	RY*(1)H11 s(100.00%)	0.000961597	0.827440633 Hartree
76	RY*(1)H12 s(100.00%)	0.000961597	0.827440633 Hartree

Natural Bond Orbitals

Display Range		- / 76
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	511, 512	1.989072831	-0.815367277 Hartree
2	BD(1)C1-H10	513, 514	1.991539066	-0.667505136 Hartree
3	BD(1)C1-H11	515, 516	1.985833519	-0.664819122 Hartree
4	BD(1)C1-H12	517, 518	1.985833519	-0.664819122 Hartree
5	BD(1)C2-C3	519, 520	1.987197457	-0.959415635 Hartree
6	BD(2)C2-C3	521, 522	1.968125346	-0.352469081 Hartree
7	BD(1)C2-H9	523, 524	1.981350561	-0.678441496 Hartree
8	BD(1)C3-C4	525, 526	1.989072831	-0.815367277 Hartree
9	BD(1)C3-H8	527, 528	1.981350562	-0.678441496 Hartree
10	BD(1)C4-H5	529, 530	1.985833519	-0.664819122 Hartree
11	BD(1)C4-H6	531, 532	1.991539066	-0.667505136 Hartree
12	BD(1)C4-H7	533, 534	1.985833519	-0.664819122 Hartree
13	CR(1)C1	535	1.999434992	-11.076558111 Hartree
14	CR(1)C2	536	1.999040889	-11.068542781 Hartree
15	CR(1)C3	537	1.999040889	-11.068542781 Hartree
16	CR(1)C4	538	1.999434992	-11.076558111 Hartree
17	RY*(1)C1	539	0.003412413	0.944619053 Hartree
18	RY*(2)C1	540	0.000738609	1.783802592 Hartree
19	RY*(3)C1	541	0.000449204	0.851090225 Hartree
20	RY*(4)C1	542	0.000003353	4.637262672 Hartree
21	RY*(5)C1	543	0.000005748	1.388801438 Hartree
22	RY*(6)C1	544	0.000003910	2.267851641 Hartree
23	RY*(7)C1	545	0.000000280	2.042391225 Hartree
24	RY*(8)C1	546	0.000000097	1.592016060 Hartree
25	RY*(9)C1	547	0.000010020	2.510409069 Hartree
26	RY*(10)C1	548	0.000005728	2.426909881 Hartree
27	RY*(1)C2	549	0.005326492	1.325225875 Hartree
28	RY*(2)C2	550	0.002643307	0.931307590 Hartree
29	RY*(3)C2	551	0.002157111	1.064677446 Hartree
30	RY*(4)C2	552	0.000335660	1.781546541 Hartree
31	RY*(5)C2	553	0.000095983	2.166859513 Hartree
32	RY*(6)C2	554	0.000058744	2.901980551 Hartree
33	RY*(7)C2	555	0.000045397	2.060790537 Hartree
34	RY*(8)C2	556	0.000000427	4.112089042 Hartree
35	RY*(9)C2	557	0.000000000	2.103424993 Hartree
36	RY*(10)C2	558	0.000007854	2.596893067 Hartree
37	RY*(1)C3	559	0.005326492	1.325225875 Hartree
38	RY*(2)C3	560	0.002643307	0.931307590 Hartree
39	RY*(3)C3	561	0.002157111	1.064677446 Hartree
40	RY*(4)C3	562	0.000335660	1.781546541 Hartree
41	RY*(5)C3	563	0.000095983	2.166859513 Hartree
42	RY*(6)C3	564	0.000058744	2.901980551 Hartree
43	RY*(7)C3	565	0.000045397	2.060790537 Hartree
44	RY*(8)C3	566	0.000000427	4.112089042 Hartree
45	RY*(9)C3	567	0.000000000	2.103424993 Hartree
46	RY*(10)C3	568	0.000007854	2.596893067 Hartree
47	RY*(1)C4	569	0.003412413	0.944619053 Hartree
48	RY*(2)C4	570	0.000738609	1.783802592 Hartree
49	RY*(3)C4	571	0.000449204	0.851090225 Hartree
50	RY*(4)C4	572	0.000003353	4.637262672 Hartree
51	RY*(5)C4	573	0.000005748	1.388801438 Hartree
52	RY*(6)C4	574	0.000003910	2.267851641 Hartree
53	RY*(7)C4	575	0.000000280	2.042391225 Hartree
54	RY*(8)C4	576	0.000000097	1.592016060 Hartree
55	RY*(9)C4	577	0.000010020	2.510409069 Hartree
56	RY*(10)C4	578	0.000005728	2.426909881 Hartree
57	RY*(1)H5	579	0.000961597	0.827440633 Hartree
58	RY*(1)H6	580	0.000822289	0.838336364 Hartree
59	RY*(1)H7	581	0.000961597	0.827440633 Hartree
60	RY*(1)H8	582	0.000863391	0.775375164 Hartree
61	RY*(1)H9	583	0.000863391	0.775375164 Hartree
62	RY*(1)H10	584	0.000822289	0.838336364 Hartree
63	RY*(1)H11	585	0.000961597	0.827440633 Hartree
64	RY*(1)H12	586	0.000961597	0.827440633 Hartree
65	BD*(1)C1-C2		0.007964812	0.713132380 Hartree
66	BD*(1)C1-H10		0.005127005	0.718631992 Hartree
67	BD*(1)C1-H11		0.008437579	0.713123200 Hartree
68	BD*(1)C1-H12		0.008437579	0.713123200 Hartree
69	BD*(1)C2-C3		0.012620474	0.980380245 Hartree
70	BD*(2)C2-C3		0.040092396	0.258453724 Hartree
71	BD*(1)C2-H9		0.015000597	0.752408176 Hartree
72	BD*(1)C3-C4		0.007964812	0.713132380 Hartree
73	BD*(1)C3-H8		0.015000597	0.752408177 Hartree
74	BD*(1)C4-H5		0.008437579	0.713123200 Hartree
75	BD*(1)C4-H6		0.005127005	0.718631992 Hartree
76	BD*(1)C4-H7		0.008437579	0.713123200 Hartree

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