WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C4H4O
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-229.98664773 Hartree
Dipole Moment	1.0383 Debye
Server	default (2770074)
CPU time	8.7 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 83
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-19.22128 Hartree
2	B2	2	-10.24680 Hartree
3	A1	2	-10.24679 Hartree
4	A1	2	-10.18872 Hartree
5	B2	2	-10.18827 Hartree
6	A1	2	-1.06948 Hartree
7	A1	2	-0.78128 Hartree
8	B2	2	-0.72183 Hartree
9	A1	2	-0.58315 Hartree
10	B2	2	-0.56795 Hartree
11	A1	2	-0.52380 Hartree
12	B2	2	-0.46097 Hartree
13	B1	2	-0.42147 Hartree
14	B2	2	-0.39267 Hartree
15	A1	2	-0.38142 Hartree
16	A1	2	-0.35284 Hartree
17	B1	2	-0.27154 Hartree
18	A2	2	-0.21740 Hartree
19	B1	0	-0.00344 Hartree
20	A2	0	0.07045 Hartree
21	A1	0	0.07218 Hartree
22	A1	0	0.11744 Hartree
23	B2	0	0.14054 Hartree
24	B2	0	0.16593 Hartree
25	A1	0	0.18585 Hartree
26	B2	0	0.19763 Hartree
27	A1	0	0.31186 Hartree
28	B2	0	0.33484 Hartree
29	B2	0	0.38857 Hartree
30	A1	0	0.52424 Hartree
31	B1	0	0.53831 Hartree
32	A1	0	0.55886 Hartree
33	A1	0	0.57972 Hartree
34	B2	0	0.58986 Hartree
35	A2	0	0.59239 Hartree
36	B1	0	0.61346 Hartree
37	A1	0	0.63859 Hartree
38	B2	0	0.64036 Hartree
39	A2	0	0.67710 Hartree
40	B2	0	0.80698 Hartree
41	A1	0	0.80931 Hartree
42	B2	0	0.82815 Hartree
43	B2	0	0.90673 Hartree
44	A1	0	0.91028 Hartree
45	A1	0	0.96123 Hartree
46	B1	0	0.97024 Hartree
47	A1	0	0.98299 Hartree
48	B2	0	1.07403 Hartree
49	A1	0	1.12801 Hartree
50	B2	0	1.15919 Hartree
51	B2	0	1.30458 Hartree
52	B1	0	1.36116 Hartree
53	A2	0	1.37657 Hartree
54	B1	0	1.39957 Hartree
55	B2	0	1.43679 Hartree
56	A2	0	1.52571 Hartree
57	B1	0	1.55988 Hartree
58	A1	0	1.58988 Hartree
59	A1	0	1.69868 Hartree
60	A1	0	1.80447 Hartree
61	A1	0	1.90217 Hartree
62	B2	0	1.93084 Hartree
63	A1	0	1.95379 Hartree
64	B2	0	2.05298 Hartree
65	A1	0	2.16672 Hartree
66	B2	0	2.18792 Hartree
67	B1	0	2.19521 Hartree
68	A2	0	2.20225 Hartree
69	A2	0	2.28492 Hartree
70	B1	0	2.32619 Hartree
71	A2	0	2.49155 Hartree
72	B2	0	2.57916 Hartree
73	A1	0	2.59953 Hartree
74	A1	0	2.65051 Hartree
75	B2	0	2.75087 Hartree
76	A1	0	2.86281 Hartree
77	B2	0	2.87783 Hartree
78	B2	0	3.01537 Hartree
79	A1	0	3.92763 Hartree
80	B2	0	4.10688 Hartree
81	A1	0	4.12294 Hartree
82	A1	0	4.29535 Hartree
83	B2	0	4.44581 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.33103
2	C	-0.33103
3	C	0.07776
4	O	-0.45456
5	C	0.07776
6	H	0.23644
7	H	0.23644
8	H	0.24410
9	H	0.24410

Natural Atomic Orbitals

Display Range		- / 83
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999147649	-10.052212848 Hartree
2	C1 Val(2S)	1.004146874	-0.204205195 Hartree
3	C1 Ryd(3S)	0.000377090	1.025533991 Hartree
4	C1 Ryd(4S)	0.000029937	4.133186591 Hartree
5	C1 Val(2p)	1.056880638	-0.103875216 Hartree
6	C1 Ryd(3p)	0.000788278	0.615452366 Hartree
7	C1 Val(2p)	1.087410435	-0.055053575 Hartree
8	C1 Ryd(3p)	0.003346573	0.694962464 Hartree
9	C1 Val(2p)	1.171725957	-0.059895284 Hartree
10	C1 Ryd(3p)	0.004286211	0.997504833 Hartree
11	C1 Ryd(3d)	0.000518489	1.880222205 Hartree
12	C1 Ryd(3d)	0.000481594	1.846227192 Hartree
13	C1 Ryd(3d)	0.000748613	2.251412825 Hartree
14	C1 Ryd(3d)	0.000434156	2.281983933 Hartree
15	C1 Ryd(3d)	0.000703214	2.375703935 Hartree
16	C2 Cor(1S)	1.999147649	-10.052212848 Hartree
17	C2 Val(2S)	1.004146874	-0.204205195 Hartree
18	C2 Ryd(3S)	0.000377090	1.025533991 Hartree
19	C2 Ryd(4S)	0.000029937	4.133186591 Hartree
20	C2 Val(2p)	1.056880638	-0.103875216 Hartree
21	C2 Ryd(3p)	0.000788278	0.615452366 Hartree
22	C2 Val(2p)	1.087410435	-0.055053575 Hartree
23	C2 Ryd(3p)	0.003346573	0.694962464 Hartree
24	C2 Val(2p)	1.171725957	-0.059895284 Hartree
25	C2 Ryd(3p)	0.004286211	0.997504833 Hartree
26	C2 Ryd(3d)	0.000518489	1.880222205 Hartree
27	C2 Ryd(3d)	0.000481594	1.846227192 Hartree
28	C2 Ryd(3d)	0.000748613	2.251412825 Hartree
29	C2 Ryd(3d)	0.000434156	2.281983933 Hartree
30	C2 Ryd(3d)	0.000703214	2.375703935 Hartree
31	C3 Cor(1S)	1.998978160	-10.139098043 Hartree
32	C3 Val(2S)	0.973969678	-0.232140563 Hartree
33	C3 Ryd(3S)	0.001241263	0.890761072 Hartree
34	C3 Ryd(4S)	0.000068424	4.102922906 Hartree
35	C3 Val(2p)	1.080863665	-0.129120083 Hartree
36	C3 Ryd(3p)	0.002119222	0.584292710 Hartree
37	C3 Val(2p)	0.965232971	-0.034872784 Hartree
38	C3 Ryd(3p)	0.003519628	0.995131442 Hartree
39	C3 Val(2p)	0.884579409	-0.052577743 Hartree
40	C3 Ryd(3p)	0.006275464	0.566680748 Hartree
41	C3 Ryd(3d)	0.000737154	1.822922606 Hartree
42	C3 Ryd(3d)	0.000923184	1.886809324 Hartree
43	C3 Ryd(3d)	0.001702811	2.255369271 Hartree
44	C3 Ryd(3d)	0.001093756	2.219549637 Hartree
45	C3 Ryd(3d)	0.000932950	2.302651164 Hartree
46	O4 Cor(1S)	1.999777268	-19.022788650 Hartree
47	O4 Val(2S)	1.635077904	-0.904781476 Hartree
48	O4 Ryd(3S)	0.000234117	1.903153847 Hartree
49	O4 Ryd(4S)	0.000032439	3.803032744 Hartree
50	O4 Val(2p)	1.710340522	-0.316452889 Hartree
51	O4 Ryd(3p)	0.000518255	0.979974101 Hartree
52	O4 Val(2p)	1.366492263	-0.312325298 Hartree
53	O4 Ryd(3p)	0.000465099	1.247385655 Hartree
54	O4 Val(2p)	1.733267447	-0.342784120 Hartree
55	O4 Ryd(3p)	0.002199114	1.031156169 Hartree
56	O4 Ryd(3d)	0.000639557	1.928606051 Hartree
57	O4 Ryd(3d)	0.001877219	1.873109352 Hartree
58	O4 Ryd(3d)	0.001384632	2.630574449 Hartree
59	O4 Ryd(3d)	0.000505998	2.226278756 Hartree
60	O4 Ryd(3d)	0.001747685	2.026930462 Hartree
61	C5 Cor(1S)	1.998978160	-10.139098043 Hartree
62	C5 Val(2S)	0.973969678	-0.232140563 Hartree
63	C5 Ryd(3S)	0.001241263	0.890761072 Hartree
64	C5 Ryd(4S)	0.000068424	4.102922906 Hartree
65	C5 Val(2p)	1.080863665	-0.129120083 Hartree
66	C5 Ryd(3p)	0.002119222	0.584292710 Hartree
67	C5 Val(2p)	0.965232971	-0.034872784 Hartree
68	C5 Ryd(3p)	0.003519628	0.995131442 Hartree
69	C5 Val(2p)	0.884579409	-0.052577743 Hartree
70	C5 Ryd(3p)	0.006275464	0.566680748 Hartree
71	C5 Ryd(3d)	0.000737154	1.822922606 Hartree
72	C5 Ryd(3d)	0.000923184	1.886809324 Hartree
73	C5 Ryd(3d)	0.001702811	2.255369271 Hartree
74	C5 Ryd(3d)	0.001093756	2.219549637 Hartree
75	C5 Ryd(3d)	0.000932950	2.302651164 Hartree
76	H6 Val(1S)	0.763012574	0.070424486 Hartree
77	H6 Ryd(2S)	0.000543890	0.553296991 Hartree
78	H7 Val(1S)	0.763012574	0.070424486 Hartree
79	H7 Ryd(2S)	0.000543890	0.553296991 Hartree
80	H8 Val(1S)	0.755363414	0.093304816 Hartree
81	H8 Ryd(2S)	0.000536915	0.551580513 Hartree
82	H9 Val(1S)	0.755363414	0.093304816 Hartree
83	H9 Ryd(2S)	0.000536915	0.551580513 Hartree

Natural Hybrid Orbitals

Display Range		- / 83
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(32.28%)p2.10(67.67%)d0.00(0.04%)	0.994679066	-0.058872642 Hartree
2	BD(1)C2(C1) 2s(32.28%)p2.10(67.67%)d0.00(0.04%)	0.994679066	-0.058872642 Hartree
3	BD(1)C1(C5) 1s(34.06%)p1.93(65.90%)d0.00(0.04%)	1.032661154	-0.089668171 Hartree
4	BD(1)C5(C1) 5s(36.24%)p1.76(63.72%)d0.00(0.05%)	0.971128430	-0.054165534 Hartree
5	BD(2)C1(C5) 1s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.057726607	-0.105318694 Hartree
6	BD(2)C5(C1) 5s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.082186153	-0.130603095 Hartree
7	BD(1)C1(H9) 1s(33.59%)p1.98(66.36%)d0.00(0.05%)	1.240643705	-0.152578071 Hartree
8	BD(1)H9(C1) 9s(100.00%)	0.755362378	0.093933063 Hartree
9	BD(1)C2(C3) 2s(34.06%)p1.93(65.90%)d0.00(0.04%)	1.032661154	-0.089668171 Hartree
10	BD(1)C3(C2) 3s(36.24%)p1.76(63.72%)d0.00(0.05%)	0.971128430	-0.054165534 Hartree
11	BD(2)C2(C3) 2s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.057726607	-0.105318694 Hartree
12	BD(2)C3(C2) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.082186153	-0.130603095 Hartree
13	BD(1)C2(H8) 2s(33.59%)p1.98(66.36%)d0.00(0.05%)	1.240643705	-0.152578071 Hartree
14	BD(1)H8(C2) 8s(100.00%)	0.755362378	0.093933063 Hartree
15	BD(1)C3(O4) 3s(25.60%)p2.90(74.16%)d0.01(0.24%)	0.624621928	-0.064358048 Hartree
16	BD(1)O4(C3) 4s(29.38%)p2.40(70.54%)d0.00(0.08%)	1.380762038	-0.483981377 Hartree
17	BD(1)C3(H7) 3s(38.10%)p1.62(61.84%)d0.00(0.06%)	1.235283124	-0.170418032 Hartree
18	BD(1)H7(C3) 7s(100.00%)	0.763012029	0.070883989 Hartree
19	BD(1)O4(C5) 4s(29.38%)p2.40(70.54%)d0.00(0.08%)	1.380762038	-0.483981377 Hartree
20	BD(1)C5(O4) 5s(25.60%)p2.90(74.16%)d0.01(0.24%)	0.624621928	-0.064358048 Hartree
21	BD(1)C5(H6) 5s(38.10%)p1.62(61.84%)d0.00(0.06%)	1.235283124	-0.170418032 Hartree
22	BD(1)H6(C5) 6s(100.00%)	0.763012029	0.070883989 Hartree
23	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999152133	-10.052563756 Hartree
24	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999152133	-10.052563756 Hartree
25	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998990129	-10.139393410 Hartree
26	CR(1)O4 s(100.00%)	1.999777206	-19.023365484 Hartree
27	CR(1)C5 s(100.00%)p0.00(0.00%)	1.998990129	-10.139393410 Hartree
28	LP(1)O4 s(41.18%)p1.43(58.76%)d0.00(0.05%)	1.977611655	-0.587884752 Hartree
29	LP(2)O4 s(0.00%)p1.00(99.90%)d0.00(0.10%)	1.712122740	-0.317128474 Hartree
30	RY*(1)C1 s(1.77%)p50.23(88.75%)d5.37(9.49%)	0.003380052	1.220135173 Hartree
31	RY*(2)C1 s(0.79%)p99.99(97.85%)d1.73(1.36%)	0.001490135	0.690981867 Hartree
32	RY*(3)C1 s(0.00%)p1.00(25.43%)d2.93(74.57%)	0.000774943	1.567760661 Hartree
33	RY*(4)C1 s(85.28%)p0.05(4.13%)d0.12(10.59%)	0.000200566	0.996399746 Hartree
34	RY*(5)C1 s(0.00%)p1.00(52.21%)d0.92(47.79%)	0.000167448	1.187945904 Hartree
35	RY*(6)C1 s(15.37%)p0.35(5.42%)d5.16(79.22%)	0.000091390	2.163689893 Hartree
36	RY*(7)C1 s(6.27%)p0.22(1.37%)d14.73(92.36%)	0.000045005	2.478922954 Hartree
37	RY*(8)C1 s(88.28%)p0.02(1.64%)d0.11(10.08%)	0.000005443	3.928810620 Hartree
38	RY*(9)C1 s(2.31%)p0.40(0.92%)d41.87(96.77%)	0.000008060	2.263664057 Hartree
39	RY*(10)C1 s(0.00%)p1.00(22.41%)d3.46(77.59%)	0.000000000	1.587638676 Hartree
40	RY*(1)C2 s(1.77%)p50.23(88.75%)d5.37(9.49%)	0.003380052	1.220135173 Hartree
41	RY*(2)C2 s(0.79%)p99.99(97.85%)d1.73(1.36%)	0.001490135	0.690981867 Hartree
42	RY*(3)C2 s(0.00%)p1.00(25.43%)d2.93(74.57%)	0.000774943	1.567760661 Hartree
43	RY*(4)C2 s(85.28%)p0.05(4.13%)d0.12(10.59%)	0.000200566	0.996399746 Hartree
44	RY*(5)C2 s(0.00%)p1.00(52.21%)d0.92(47.79%)	0.000167448	1.187945904 Hartree
45	RY*(6)C2 s(15.37%)p0.35(5.42%)d5.16(79.22%)	0.000091390	2.163689893 Hartree
46	RY*(7)C2 s(6.27%)p0.22(1.37%)d14.73(92.36%)	0.000045005	2.478922954 Hartree
47	RY*(8)C2 s(88.28%)p0.02(1.64%)d0.11(10.08%)	0.000005443	3.928810621 Hartree
48	RY*(9)C2 s(2.31%)p0.40(0.92%)d41.87(96.77%)	0.000008060	2.263664057 Hartree
49	RY*(10)C2 s(0.00%)p1.00(22.41%)d3.46(77.59%)	0.000000000	1.587638676 Hartree
50	RY*(1)C3 s(12.53%)p5.23(65.56%)d1.75(21.90%)	0.004060610	1.308101111 Hartree
51	RY*(2)C3 s(0.40%)p99.99(97.51%)d5.28(2.10%)	0.002764187	0.603966071 Hartree
52	RY*(3)C3 s(0.00%)p1.00(31.98%)d2.13(68.02%)	0.001476736	1.457032900 Hartree
53	RY*(4)C3 s(0.00%)p1.00(53.03%)d0.89(46.97%)	0.000980336	1.186764601 Hartree
54	RY*(5)C3 s(51.01%)p0.10(5.19%)d0.86(43.80%)	0.000410572	1.475193656 Hartree
55	RY*(6)C3 s(9.02%)p1.16(10.44%)d8.93(80.54%)	0.000263228	2.009071409 Hartree
56	RY*(7)C3 s(87.95%)p0.00(0.09%)d0.14(11.96%)	0.000046858	3.963399302 Hartree
57	RY*(8)C3 s(20.51%)p0.95(19.57%)d2.92(59.92%)	0.000021873	1.687060754 Hartree
58	RY*(9)C3 s(18.65%)p0.10(1.92%)d4.26(79.43%)	0.000003575	2.255919829 Hartree
59	RY*(10)C3 s(0.00%)p1.00(15.04%)d5.65(84.96%)	0.000000000	1.651710151 Hartree
60	RY*(1)O4 s(3.14%)p26.47(83.14%)d4.37(13.72%)	0.001759017	1.118469330 Hartree
61	RY*(2)O4 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000639557	1.928606051 Hartree
62	RY*(3)O4 s(0.00%)p1.00(81.21%)d0.23(18.79%)	0.000613256	1.113859382 Hartree
63	RY*(4)O4 s(0.00%)p1.00(83.51%)d0.20(16.49%)	0.000253912	1.567139788 Hartree
64	RY*(5)O4 s(55.20%)p0.02(1.16%)d0.79(43.64%)	0.000189185	1.897922839 Hartree
65	RY*(6)O4 s(0.00%)p1.00(16.59%)d5.03(83.41%)	0.000042053	2.306960876 Hartree
66	RY*(7)O4 s(37.63%)p0.03(1.23%)d1.62(61.14%)	0.000022500	2.661612082 Hartree
67	RY*(8)O4 s(80.91%)p0.01(1.11%)d0.22(17.97%)	0.000000631	3.375251200 Hartree
68	RY*(9)O4 s(23.16%)p0.58(13.42%)d2.74(63.42%)	0.000003730	1.937689415 Hartree
69	RY*(10)O4 s(0.00%)p1.00(18.89%)d4.29(81.11%)	0.000000000	1.739899657 Hartree
70	RY*(1)C5 s(12.53%)p5.23(65.56%)d1.75(21.90%)	0.004060610	1.308101111 Hartree
71	RY*(2)C5 s(0.40%)p99.99(97.51%)d5.28(2.10%)	0.002764187	0.603966071 Hartree
72	RY*(3)C5 s(0.00%)p1.00(31.98%)d2.13(68.02%)	0.001476736	1.457032900 Hartree
73	RY*(4)C5 s(0.00%)p1.00(53.03%)d0.89(46.97%)	0.000980336	1.186764601 Hartree
74	RY*(5)C5 s(51.01%)p0.10(5.19%)d0.86(43.80%)	0.000410572	1.475193656 Hartree
75	RY*(6)C5 s(9.02%)p1.16(10.44%)d8.93(80.54%)	0.000263228	2.009071409 Hartree
76	RY*(7)C5 s(87.95%)p0.00(0.09%)d0.14(11.96%)	0.000046858	3.963399302 Hartree
77	RY*(8)C5 s(20.51%)p0.95(19.57%)d2.92(59.92%)	0.000021873	1.687060754 Hartree
78	RY*(9)C5 s(18.65%)p0.10(1.92%)d4.26(79.43%)	0.000003575	2.255919829 Hartree
79	RY*(10)C5 s(0.00%)p1.00(15.04%)d5.65(84.96%)	0.000000000	1.651710151 Hartree
80	RY*(1)H6 s(100.00%)	0.000544435	0.552837488 Hartree
81	RY*(1)H7 s(100.00%)	0.000544435	0.552837488 Hartree
82	RY*(1)H8 s(100.00%)	0.000537951	0.550952266 Hartree
83	RY*(1)H9 s(100.00%)	0.000537951	0.550952266 Hartree

Natural Bond Orbitals

Display Range		- / 83
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	5654, 5655	1.979195335	-0.651730121 Hartree
2	BD(1)C1-C5	5656, 5657	1.989797725	-0.667100964 Hartree
3	BD(2)C1-C5	5658, 5659	1.861283804	-0.252100046 Hartree
4	BD(1)C1-H9	5660, 5661	1.985128019	-0.532506054 Hartree
5	BD(1)C2-C3	5662, 5663	1.989797725	-0.667100964 Hartree
6	BD(2)C2-C3	5664, 5665	1.861283804	-0.252100046 Hartree
7	BD(1)C2-H8	5666, 5667	1.985128019	-0.532506054 Hartree
8	BD(1)C3-O4	5668, 5669	1.989650795	-0.833488571 Hartree
9	BD(1)C3-H7	5670, 5671	1.988785966	-0.558332316 Hartree
10	BD(1)O4-C5	5672, 5673	1.989650796	-0.833488571 Hartree
11	BD(1)C5-H6	5674, 5675	1.988785965	-0.558332316 Hartree
12	CR(1)C1	5676	1.999152133	-10.052563756 Hartree
13	CR(1)C2	5677	1.999152133	-10.052563756 Hartree
14	CR(1)C3	5678	1.998990129	-10.139393410 Hartree
15	CR(1)O4	5679	1.999777206	-19.023365484 Hartree
16	CR(1)C5	5680	1.998990129	-10.139393410 Hartree
17	LP(1)O4	5681	1.977611655	-0.587884752 Hartree
18	LP(2)O4	5682	1.712122740	-0.317128474 Hartree
19	RY*(1)C1	5683	0.003380052	1.220135173 Hartree
20	RY*(2)C1	5684	0.001490135	0.690981867 Hartree
21	RY*(3)C1	5685	0.000774943	1.567760661 Hartree
22	RY*(4)C1	5686	0.000200566	0.996399746 Hartree
23	RY*(5)C1	5687	0.000167448	1.187945904 Hartree
24	RY*(6)C1	5688	0.000091390	2.163689893 Hartree
25	RY*(7)C1	5689	0.000045005	2.478922954 Hartree
26	RY*(8)C1	5690	0.000005443	3.928810620 Hartree
27	RY*(9)C1	5691	0.000008060	2.263664057 Hartree
28	RY*(10)C1	5692	0.000000000	1.587638676 Hartree
29	RY*(1)C2	5693	0.003380052	1.220135173 Hartree
30	RY*(2)C2	5694	0.001490135	0.690981867 Hartree
31	RY*(3)C2	5695	0.000774943	1.567760661 Hartree
32	RY*(4)C2	5696	0.000200566	0.996399746 Hartree
33	RY*(5)C2	5697	0.000167448	1.187945904 Hartree
34	RY*(6)C2	5698	0.000091390	2.163689893 Hartree
35	RY*(7)C2	5699	0.000045005	2.478922954 Hartree
36	RY*(8)C2	5700	0.000005443	3.928810621 Hartree
37	RY*(9)C2	5701	0.000008060	2.263664057 Hartree
38	RY*(10)C2	5702	0.000000000	1.587638676 Hartree
39	RY*(1)C3	5703	0.004060610	1.308101111 Hartree
40	RY*(2)C3	5704	0.002764187	0.603966071 Hartree
41	RY*(3)C3	5705	0.001476736	1.457032900 Hartree
42	RY*(4)C3	5706	0.000980336	1.186764601 Hartree
43	RY*(5)C3	5707	0.000410572	1.475193656 Hartree
44	RY*(6)C3	5708	0.000263228	2.009071409 Hartree
45	RY*(7)C3	5709	0.000046858	3.963399302 Hartree
46	RY*(8)C3	5710	0.000021873	1.687060754 Hartree
47	RY*(9)C3	5711	0.000003575	2.255919829 Hartree
48	RY*(10)C3	5712	0.000000000	1.651710151 Hartree
49	RY*(1)O4	5713	0.001759017	1.118469330 Hartree
50	RY*(2)O4	5714	0.000639557	1.928606051 Hartree
51	RY*(3)O4	5715	0.000613256	1.113859382 Hartree
52	RY*(4)O4	5716	0.000253912	1.567139788 Hartree
53	RY*(5)O4	5717	0.000189185	1.897922839 Hartree
54	RY*(6)O4	5718	0.000042053	2.306960876 Hartree
55	RY*(7)O4	5719	0.000022500	2.661612082 Hartree
56	RY*(8)O4	5720	0.000000631	3.375251200 Hartree
57	RY*(9)O4	5721	0.000003730	1.937689415 Hartree
58	RY*(10)O4	5722	0.000000000	1.739899657 Hartree
59	RY*(1)C5	5723	0.004060610	1.308101111 Hartree
60	RY*(2)C5	5724	0.002764187	0.603966071 Hartree
61	RY*(3)C5	5725	0.001476736	1.457032900 Hartree
62	RY*(4)C5	5726	0.000980336	1.186764601 Hartree
63	RY*(5)C5	5727	0.000410572	1.475193656 Hartree
64	RY*(6)C5	5728	0.000263228	2.009071409 Hartree
65	RY*(7)C5	5729	0.000046858	3.963399302 Hartree
66	RY*(8)C5	5730	0.000021873	1.687060754 Hartree
67	RY*(9)C5	5731	0.000003575	2.255919829 Hartree
68	RY*(10)C5	5732	0.000000000	1.651710151 Hartree
69	RY*(1)H6	5733	0.000544435	0.552837488 Hartree
70	RY*(1)H7	5734	0.000544435	0.552837488 Hartree
71	RY*(1)H8	5735	0.000537951	0.550952266 Hartree
72	RY*(1)H9	5736	0.000537951	0.550952266 Hartree
73	BD*(1)C1-C2		0.010162797	0.533984836 Hartree
74	BD*(1)C1-C5		0.013991858	0.523267258 Hartree
75	BD*(2)C1-C5		0.278628955	0.016178257 Hartree
76	BD*(1)C1-H9		0.010878064	0.473861046 Hartree
77	BD*(1)C2-C3		0.013991858	0.523267258 Hartree
78	BD*(2)C2-C3		0.278628955	0.016178257 Hartree
79	BD*(1)C2-H8		0.010878064	0.473861046 Hartree
80	BD*(1)C3-O4		0.015733170	0.285149146 Hartree
81	BD*(1)C3-H7		0.009509187	0.458798273 Hartree
82	BD*(1)O4-C5		0.015733170	0.285149146 Hartree
83	BD*(1)C5-H6		0.009509187	0.458798273 Hartree

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