WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H10O
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-233.663459545 Hartree
Dipole Moment	1.0253 Debye
Server	batch (116415)
CPU time	5.2 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.452563
2	C	-0.001078
3	O	-0.467485
4	C	-0.001078
5	C	-0.452563
6	H	0.141007
7	H	0.157386
8	H	0.157386
9	H	0.115803
10	H	0.115803
11	H	0.115803
12	H	0.115803
13	H	0.141007
14	H	0.157386
15	H	0.157386

Molecular Orbitals

Display Range		- / 95
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-19.13844 Hartree
2	B2	2	-10.22647 Hartree
3	A1	2	-10.22647 Hartree
4	B2	2	-10.17316 Hartree
5	A1	2	-10.17316 Hartree
6	A1	2	-1.02377 Hartree
7	B2	2	-0.77028 Hartree
8	A1	2	-0.72079 Hartree
9	B2	2	-0.61500 Hartree
10	A1	2	-0.59787 Hartree
11	B2	2	-0.48982 Hartree
12	B1	2	-0.48163 Hartree
13	A2	2	-0.43683 Hartree
14	A1	2	-0.42510 Hartree
15	A1	2	-0.39212 Hartree
16	B2	2	-0.37104 Hartree
17	B1	2	-0.37015 Hartree
18	B2	2	-0.34889 Hartree
19	A2	2	-0.34000 Hartree
20	A1	2	-0.31009 Hartree
21	B1	2	-0.24809 Hartree
22	A1	0	0.09418 Hartree
23	B2	0	0.11612 Hartree
24	A1	0	0.13338 Hartree
25	B1	0	0.14492 Hartree
26	A1	0	0.15159 Hartree
27	A2	0	0.17222 Hartree
28	B2	0	0.17312 Hartree
29	B2	0	0.19140 Hartree
30	A1	0	0.19432 Hartree
31	A2	0	0.20035 Hartree
32	B1	0	0.20182 Hartree
33	A1	0	0.21809 Hartree
34	B2	0	0.24492 Hartree
35	B2	0	0.27747 Hartree
36	A1	0	0.50233 Hartree
37	A1	0	0.52997 Hartree
38	A2	0	0.55179 Hartree
39	B2	0	0.55191 Hartree
40	B1	0	0.55944 Hartree
41	B2	0	0.57840 Hartree
42	A1	0	0.61293 Hartree
43	B2	0	0.63527 Hartree
44	B1	0	0.65390 Hartree
45	A1	0	0.68170 Hartree
46	A2	0	0.74329 Hartree
47	B2	0	0.78895 Hartree
48	B1	0	0.82565 Hartree
49	A1	0	0.83032 Hartree
50	B2	0	0.88947 Hartree
51	A2	0	0.89227 Hartree
52	A1	0	0.89736 Hartree
53	B1	0	0.90602 Hartree
54	A1	0	0.92209 Hartree
55	A2	0	0.93011 Hartree
56	B2	0	0.94690 Hartree
57	B2	0	0.96844 Hartree
58	A1	0	0.99153 Hartree
59	B2	0	1.11305 Hartree
60	A1	0	1.12938 Hartree
61	B1	0	1.15595 Hartree
62	A1	0	1.28481 Hartree
63	B2	0	1.42934 Hartree
64	A2	0	1.43624 Hartree
65	A1	0	1.45016 Hartree
66	B1	0	1.45943 Hartree
67	B2	0	1.50443 Hartree
68	B2	0	1.69484 Hartree
69	A1	0	1.74913 Hartree
70	A1	0	1.79993 Hartree
71	B1	0	1.91407 Hartree
72	A2	0	1.92121 Hartree
73	B2	0	1.93186 Hartree
74	A1	0	1.95471 Hartree
75	B2	0	2.05241 Hartree
76	A1	0	2.07239 Hartree
77	A2	0	2.12567 Hartree
78	B2	0	2.13526 Hartree
79	B1	0	2.19245 Hartree
80	A1	0	2.24948 Hartree
81	B1	0	2.25013 Hartree
82	B2	0	2.31004 Hartree
83	A2	0	2.32273 Hartree
84	B1	0	2.40601 Hartree
85	A1	0	2.48955 Hartree
86	A2	0	2.50856 Hartree
87	B2	0	2.57994 Hartree
88	A1	0	2.66782 Hartree
89	A1	0	2.84939 Hartree
90	B2	0	2.98781 Hartree
91	A1	0	3.92935 Hartree
92	B2	0	4.17894 Hartree
93	A1	0	4.18326 Hartree
94	B2	0	4.37949 Hartree
95	A1	0	4.45170 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.69505
2	C	-0.09685
3	O	-0.59176
4	C	-0.09685
5	C	-0.69505
6	H	0.23267
7	H	0.23489
8	H	0.23489
9	H	0.19266
10	H	0.19266
11	H	0.19266
12	H	0.19266
13	H	0.23267
14	H	0.23489
15	H	0.23489

Natural Atomic Orbitals

Display Range		- / 95
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997194	-10.173141935 Hartree
2	C1 Val(2s)	1.116522609	-0.186053896 Hartree
3	C1 Ryd(3s)	0.000415128	1.249717083 Hartree
4	C1 Ryd(4s)	0.000030498	4.264601248 Hartree
5	C1 Val(2p)	1.248151411	-0.075982540 Hartree
6	C1 Ryd(3p)	0.001188315	0.636243195 Hartree
7	C1 Val(2p)	1.139020732	-0.061565054 Hartree
8	C1 Ryd(3p)	0.001681694	0.607980620 Hartree
9	C1 Val(2p)	1.182661339	-0.066200951 Hartree
10	C1 Ryd(3p)	0.001169729	0.615559188 Hartree
11	C1 Ryd(3d)	0.000078432	1.807067594 Hartree
12	C1 Ryd(3d)	0.001568416	2.183325464 Hartree
13	C1 Ryd(3d)	0.001188902	2.216554481 Hartree
14	C1 Ryd(3d)	0.001317259	2.197940053 Hartree
15	C1 Ryd(3d)	0.000056747	1.789478200 Hartree
16	C2 Cor(1s)	1.999996978	-10.226449259 Hartree
17	C2 Val(2s)	1.026962277	-0.173464467 Hartree
18	C2 Ryd(3s)	0.002622490	1.262702257 Hartree
19	C2 Ryd(4s)	0.000051816	4.286050863 Hartree
20	C2 Val(2p)	1.214013204	-0.078738863 Hartree
21	C2 Ryd(3p)	0.001496747	0.732292831 Hartree
22	C2 Val(2p)	0.812558904	-0.027064537 Hartree
23	C2 Ryd(3p)	0.001291898	0.702769037 Hartree
24	C2 Val(2p)	1.028520779	-0.052073712 Hartree
25	C2 Ryd(3p)	0.002354970	0.624197577 Hartree
26	C2 Ryd(3d)	0.000932930	1.879010959 Hartree
27	C2 Ryd(3d)	0.002240180	2.184949443 Hartree
28	C2 Ryd(3d)	0.001671588	2.323516136 Hartree
29	C2 Ryd(3d)	0.001666688	2.237735875 Hartree
30	C2 Ryd(3d)	0.000470899	1.950052204 Hartree
31	O3 Cor(1s)	1.999998850	-19.138414229 Hartree
32	O3 Val(2s)	1.623387634	-0.680409638 Hartree
33	O3 Ryd(3s)	0.001693799	1.751372877 Hartree
34	O3 Ryd(4s)	0.000093729	3.696113129 Hartree
35	O3 Val(2p)	1.918588083	-0.272431866 Hartree
36	O3 Ryd(3p)	0.003025293	1.165955371 Hartree
37	O3 Val(2p)	1.346741396	-0.240452556 Hartree
38	O3 Ryd(3p)	0.001536930	1.395118817 Hartree
39	O3 Val(2p)	1.687493624	-0.279009776 Hartree
40	O3 Ryd(3p)	0.001814022	1.219765665 Hartree
41	O3 Ryd(3d)	0.000070085	2.017145245 Hartree
42	O3 Ryd(3d)	0.001815982	1.939150967 Hartree
43	O3 Ryd(3d)	0.002456225	2.543159781 Hartree
44	O3 Ryd(3d)	0.001004896	2.295228302 Hartree
45	O3 Ryd(3d)	0.002038369	1.989976716 Hartree
46	C4 Cor(1s)	1.999996978	-10.226449259 Hartree
47	C4 Val(2s)	1.026962277	-0.173464467 Hartree
48	C4 Ryd(3s)	0.002622490	1.262702257 Hartree
49	C4 Ryd(4s)	0.000051816	4.286050863 Hartree
50	C4 Val(2p)	1.214013204	-0.078738863 Hartree
51	C4 Ryd(3p)	0.001496747	0.732292831 Hartree
52	C4 Val(2p)	0.812558904	-0.027064537 Hartree
53	C4 Ryd(3p)	0.001291898	0.702769037 Hartree
54	C4 Val(2p)	1.028520779	-0.052073712 Hartree
55	C4 Ryd(3p)	0.002354970	0.624197577 Hartree
56	C4 Ryd(3d)	0.000932930	1.879010959 Hartree
57	C4 Ryd(3d)	0.002240180	2.184949443 Hartree
58	C4 Ryd(3d)	0.001671588	2.323516136 Hartree
59	C4 Ryd(3d)	0.001666688	2.237735875 Hartree
60	C4 Ryd(3d)	0.000470899	1.950052204 Hartree
61	C5 Cor(1s)	1.999997194	-10.173141935 Hartree
62	C5 Val(2s)	1.116522609	-0.186053896 Hartree
63	C5 Ryd(3s)	0.000415128	1.249717083 Hartree
64	C5 Ryd(4s)	0.000030498	4.264601248 Hartree
65	C5 Val(2p)	1.248151411	-0.075982540 Hartree
66	C5 Ryd(3p)	0.001188315	0.636243195 Hartree
67	C5 Val(2p)	1.139020732	-0.061565054 Hartree
68	C5 Ryd(3p)	0.001681694	0.607980620 Hartree
69	C5 Val(2p)	1.182661339	-0.066200951 Hartree
70	C5 Ryd(3p)	0.001169729	0.615559188 Hartree
71	C5 Ryd(3d)	0.000078432	1.807067594 Hartree
72	C5 Ryd(3d)	0.001568416	2.183325464 Hartree
73	C5 Ryd(3d)	0.001188902	2.216554481 Hartree
74	C5 Ryd(3d)	0.001317259	2.197940053 Hartree
75	C5 Ryd(3d)	0.000056747	1.789478200 Hartree
76	H6 Val(1s)	0.766558512	0.097467418 Hartree
77	H6 Ryd(2s)	0.000766994	0.661806629 Hartree
78	H7 Val(1s)	0.763689360	0.108031374 Hartree
79	H7 Ryd(2s)	0.001419686	0.665410755 Hartree
80	H8 Val(1s)	0.763689360	0.108031374 Hartree
81	H8 Ryd(2s)	0.001419686	0.665410755 Hartree
82	H9 Val(1s)	0.804730224	0.081371953 Hartree
83	H9 Ryd(2s)	0.002607872	0.668398311 Hartree
84	H10 Val(1s)	0.804730224	0.081371953 Hartree
85	H10 Ryd(2s)	0.002607872	0.668398311 Hartree
86	H11 Val(1s)	0.804730224	0.081371953 Hartree
87	H11 Ryd(2s)	0.002607872	0.668398311 Hartree
88	H12 Val(1s)	0.804730224	0.081371953 Hartree
89	H12 Ryd(2s)	0.002607872	0.668398311 Hartree
90	H13 Val(1s)	0.766558512	0.097467418 Hartree
91	H13 Ryd(2s)	0.000766994	0.661806629 Hartree
92	H14 Val(1s)	0.763689360	0.108031374 Hartree
93	H14 Ryd(2s)	0.001419686	0.665410755 Hartree
94	H15 Val(1s)	0.763689360	0.108031374 Hartree
95	H15 Ryd(2s)	0.001419686	0.665410755 Hartree

Natural Hybrid Orbitals

Display Range		- / 95
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997194	-10.173141935 Hartree
2	CR(1)C2 s(100.00%)	1.999996978	-10.226449259 Hartree
3	CR(1)O3 s(100.00%)	1.999998850	-19.138414229 Hartree
4	CR(1)C4 s(100.00%)	1.999996978	-10.226449259 Hartree
5	CR(1)C5 s(100.00%)	1.999997194	-10.173141935 Hartree
6	LP(1)O3 s(44.63%)p1.24(55.30%)d0.00(0.07%)	1.965045669	-0.473248961 Hartree
7	LP(2)O3 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.920388721	-0.273477152 Hartree
8	BD(1)C1(C2) 1s(28.18%)p2.55(71.76%)d0.00(0.06%)	1.000022295	-0.057796198 Hartree
9	BD(1)C2(C1) 2s(29.11%)p2.43(70.83%)d0.00(0.06%)	1.000340548	-0.061098495 Hartree
10	BD(1)C1(H13) 1s(23.74%)p3.21(76.18%)d0.00(0.09%)	1.223201837	-0.104233706 Hartree
11	BD(1)H13(C1) 13s(100.00%)	0.766558510	0.097440966 Hartree
12	BD(1)C1(H14) 1s(24.05%)p3.15(75.86%)d0.00(0.09%)	1.233985661	-0.104259669 Hartree
13	BD(1)H14(C1) 14s(100.00%)	0.763687058	0.109051700 Hartree
14	BD(1)C1(H15) 1s(24.05%)p3.15(75.86%)d0.00(0.09%)	1.233985661	-0.104259669 Hartree
15	BD(1)H15(C1) 15s(100.00%)	0.763687058	0.109051700 Hartree
16	BD(1)C2(O3) 2s(20.63%)p3.84(79.15%)d0.01(0.21%)	0.660620355	-0.008867360 Hartree
17	BD(1)O3(C2) 3s(27.68%)p2.61(72.18%)d0.01(0.14%)	1.349461419	-0.360627949 Hartree
18	BD(1)C2(H11) 2s(25.20%)p2.96(74.69%)d0.00(0.10%)	1.213890300	-0.115957077 Hartree
19	BD(1)H11(C2) 11s(100.00%)	0.804690430	0.085366002 Hartree
20	BD(1)C2(H12) 2s(25.20%)p2.96(74.69%)d0.00(0.10%)	1.213890300	-0.115957077 Hartree
21	BD(1)H12(C2) 12s(100.00%)	0.804690430	0.085366002 Hartree
22	BD(1)O3(C4) 3s(27.68%)p2.61(72.18%)d0.01(0.14%)	1.349461419	-0.360627949 Hartree
23	BD(1)C4(O3) 4s(20.63%)p3.84(79.15%)d0.01(0.21%)	0.660620355	-0.008867360 Hartree
24	BD(1)C4(C5) 4s(29.11%)p2.43(70.83%)d0.00(0.06%)	1.000340548	-0.061098495 Hartree
25	BD(1)C5(C4) 5s(28.18%)p2.55(71.76%)d0.00(0.06%)	1.000022295	-0.057796198 Hartree
26	BD(1)C4(H9) 4s(25.20%)p2.96(74.69%)d0.00(0.10%)	1.213890300	-0.115957077 Hartree
27	BD(1)H9(C4) 9s(100.00%)	0.804690430	0.085366002 Hartree
28	BD(1)C4(H10) 4s(25.20%)p2.96(74.69%)d0.00(0.10%)	1.213890300	-0.115957077 Hartree
29	BD(1)H10(C4) 10s(100.00%)	0.804690430	0.085366002 Hartree
30	BD(1)C5(H6) 5s(23.74%)p3.21(76.18%)d0.00(0.09%)	1.223201837	-0.104233706 Hartree
31	BD(1)H6(C5) 6s(100.00%)	0.766558510	0.097440966 Hartree
32	BD(1)C5(H7) 5s(24.05%)p3.15(75.86%)d0.00(0.09%)	1.233985661	-0.104259669 Hartree
33	BD(1)H7(C5) 7s(100.00%)	0.763687058	0.109051700 Hartree
34	BD(1)C5(H8) 5s(24.05%)p3.15(75.86%)d0.00(0.09%)	1.233985661	-0.104259669 Hartree
35	BD(1)H8(C5) 8s(100.00%)	0.763687058	0.109051700 Hartree
36	RY(1)C1 s(0.92%)p99.99(94.98%)d4.47(4.10%)	0.002134926	0.758600908 Hartree
37	RY(2)C1 s(0.00%)p1.00(81.10%)d0.23(18.90%)	0.001280428	0.946256700 Hartree
38	RY(3)C1 s(42.60%)p0.93(39.61%)d0.42(17.78%)	0.000176121	1.486775550 Hartree
39	RY(4)C1 s(42.47%)p1.20(51.18%)d0.15(6.35%)	0.000164245	0.973887092 Hartree
40	RY(5)C1 s(13.84%)p0.19(2.59%)d6.04(83.57%)	0.000050239	2.159825636 Hartree
41	RY(6)C1 s(0.00%)p1.00(13.13%)d6.61(86.87%)	0.000044927	1.898951656 Hartree
42	RY(7)C1 s(61.41%)p0.16(10.10%)d0.46(28.49%)	0.000002095	2.917586034 Hartree
43	RY(8)C1 s(11.17%)p0.11(1.19%)d7.84(87.63%)	0.000002643	1.995577138 Hartree
44	RY(9)C1 s(0.00%)p1.00(5.88%)d15.99(94.12%)	0.000000098	1.777019483 Hartree
45	RY(10)C1 s(27.56%)p0.02(0.58%)d2.61(71.86%)	0.000000036	2.634733729 Hartree
46	RY(1)C2 s(41.49%)p0.79(32.82%)d0.62(25.69%)	0.002617023	1.298970301 Hartree
47	RY(2)C2 s(0.00%)p1.00(55.85%)d0.79(44.15%)	0.001603170	1.488066167 Hartree
48	RY(3)C2 s(3.60%)p25.58(92.07%)d1.20(4.33%)	0.001513380	0.797526503 Hartree
49	RY(4)C2 s(0.00%)p1.00(26.65%)d2.75(73.35%)	0.001428451	1.585147442 Hartree
50	RY(5)C2 s(2.43%)p12.61(30.67%)d27.49(66.89%)	0.000636301	1.762778920 Hartree
51	RY(6)C2 s(0.75%)p30.46(22.92%)d99.99(76.33%)	0.000214818	1.882996716 Hartree
52	RY(7)C2 s(0.00%)p1.00(17.64%)d4.67(82.36%)	0.000075891	1.717767889 Hartree
53	RY(8)C2 s(44.06%)p0.09(3.88%)d1.18(52.06%)	0.000012956	2.717190218 Hartree
54	RY(9)C2 s(46.88%)p0.29(13.76%)d0.84(39.36%)	0.000011544	1.643610626 Hartree
55	RY(10)C2 s(60.64%)p0.07(4.36%)d0.58(35.00%)	0.000000336	3.259760832 Hartree
56	RY(1)O3 s(0.00%)p1.00(97.08%)d0.03(2.92%)	0.003033819	1.144320015 Hartree
57	RY(2)O3 s(37.18%)p1.45(53.84%)d0.24(8.98%)	0.002952393	1.126002763 Hartree
58	RY(3)O3 s(0.00%)p1.00(89.46%)d0.12(10.54%)	0.001112141	1.665642304 Hartree
59	RY(4)O3 s(61.76%)p0.53(32.44%)d0.09(5.80%)	0.000204467	2.093425641 Hartree
60	RY(5)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000070085	2.017145245 Hartree
61	RY(6)O3 s(82.49%)p0.02(1.24%)d0.20(16.27%)	0.000012692	3.387178118 Hartree
62	RY(7)O3 s(4.37%)p2.69(11.74%)d19.21(83.90%)	0.000008501	2.157830439 Hartree
63	RY(8)O3 s(0.00%)p1.00(3.01%)d32.27(96.99%)	0.000006817	1.961831610 Hartree
64	RY(9)O3 s(0.00%)p1.00(10.72%)d8.33(89.28%)	0.000001800	2.268175748 Hartree
65	RY(10)O3 s(14.21%)p0.06(0.90%)d5.97(84.89%)	0.000000123	2.187113162 Hartree
66	RY(1)C4 s(41.49%)p0.79(32.82%)d0.62(25.69%)	0.002617023	1.298970301 Hartree
67	RY(2)C4 s(0.00%)p1.00(55.85%)d0.79(44.15%)	0.001603170	1.488066167 Hartree
68	RY(3)C4 s(3.60%)p25.58(92.07%)d1.20(4.33%)	0.001513380	0.797526503 Hartree
69	RY(4)C4 s(0.00%)p1.00(26.65%)d2.75(73.35%)	0.001428451	1.585147442 Hartree
70	RY(5)C4 s(2.43%)p12.61(30.67%)d27.49(66.89%)	0.000636301	1.762778920 Hartree
71	RY(6)C4 s(0.75%)p30.46(22.92%)d99.99(76.33%)	0.000214818	1.882996716 Hartree
72	RY(7)C4 s(0.00%)p1.00(17.64%)d4.67(82.36%)	0.000075891	1.717767889 Hartree
73	RY(8)C4 s(44.06%)p0.09(3.88%)d1.18(52.06%)	0.000012956	2.717190225 Hartree
74	RY(9)C4 s(46.88%)p0.29(13.76%)d0.84(39.36%)	0.000011544	1.643610619 Hartree
75	RY(10)C4 s(60.64%)p0.07(4.36%)d0.58(35.00%)	0.000000336	3.259760833 Hartree
76	RY(1)C5 s(0.92%)p99.99(94.98%)d4.47(4.10%)	0.002134926	0.758600908 Hartree
77	RY(2)C5 s(0.00%)p1.00(81.10%)d0.23(18.90%)	0.001280428	0.946256700 Hartree
78	RY(3)C5 s(42.60%)p0.93(39.61%)d0.42(17.78%)	0.000176121	1.486775550 Hartree
79	RY(4)C5 s(42.47%)p1.20(51.18%)d0.15(6.35%)	0.000164245	0.973887092 Hartree
80	RY(5)C5 s(13.84%)p0.19(2.59%)d6.04(83.57%)	0.000050239	2.159825637 Hartree
81	RY(6)C5 s(0.00%)p1.00(13.13%)d6.61(86.87%)	0.000044927	1.898951656 Hartree
82	RY(7)C5 s(61.41%)p0.16(10.10%)d0.46(28.49%)	0.000002095	2.917586034 Hartree
83	RY(8)C5 s(11.17%)p0.11(1.19%)d7.84(87.63%)	0.000002643	1.995577144 Hartree
84	RY(9)C5 s(0.00%)p1.00(5.88%)d15.99(94.12%)	0.000000098	1.777019483 Hartree
85	RY(10)C5 s(27.56%)p0.02(0.58%)d2.61(71.86%)	0.000000036	2.634733723 Hartree
86	RY(1)H6 s(100.00%)	0.000766995	0.661833080 Hartree
87	RY(1)H7 s(100.00%)	0.001421988	0.664390429 Hartree
88	RY(1)H8 s(100.00%)	0.001421988	0.664390429 Hartree
89	RY(1)H9 s(100.00%)	0.002647666	0.664404262 Hartree
90	RY(1)H10 s(100.00%)	0.002647666	0.664404262 Hartree
91	RY(1)H11 s(100.00%)	0.002647666	0.664404262 Hartree
92	RY(1)H12 s(100.00%)	0.002647666	0.664404262 Hartree
93	RY(1)H13 s(100.00%)	0.000766995	0.661833080 Hartree
94	RY(1)H14 s(100.00%)	0.001421988	0.664390429 Hartree
95	RY(1)H15 s(100.00%)	0.001421988	0.664390429 Hartree

Natural Bond Orbitals

Display Range		- / 95
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	2630	1.999997194	-10.173141935 Hartree
2	CR(1)C2	2631	1.999996978	-10.226449259 Hartree
3	CR(1)O3	2632	1.999998850	-19.138414229 Hartree
4	CR(1)C4	2633	1.999996978	-10.226449259 Hartree
5	CR(1)C5	2634	1.999997194	-10.173141935 Hartree
6	LP(1)O3	2635	1.965045669	-0.473248961 Hartree
7	LP(2)O3	2636	1.920388721	-0.273477152 Hartree
8	BD(1)C1-C2	2637, 2638	1.991232044	-0.524555137 Hartree
9	BD(1)C1-H13	2639, 2640	1.985705183	-0.462550190 Hartree
10	BD(1)C1-H14	2641, 2642	1.989780931	-0.458320936 Hartree
11	BD(1)C1-H15	2643, 2644	1.989780931	-0.458320936 Hartree
12	BD(1)C2-O3	2645, 2646	1.989972578	-0.695795431 Hartree
13	BD(1)C2-H11	2647, 2648	1.988654299	-0.472787324 Hartree
14	BD(1)C2-H12	2649, 2650	1.988654299	-0.472787324 Hartree
15	BD(1)O3-C4	2651, 2652	1.989972578	-0.695795431 Hartree
16	BD(1)C4-C5	2653, 2654	1.991232044	-0.524555137 Hartree
17	BD(1)C4-H9	2655, 2656	1.988654299	-0.472787324 Hartree
18	BD(1)C4-H10	2657, 2658	1.988654299	-0.472787324 Hartree
19	BD(1)C5-H6	2659, 2660	1.985705183	-0.462550190 Hartree
20	BD(1)C5-H7	2661, 2662	1.989780931	-0.458320936 Hartree
21	BD(1)C5-H8	2663, 2664	1.989780931	-0.458320936 Hartree
22	BD*(1)C1-C2		0.009130799	0.405660444 Hartree
23	BD*(1)C1-H13		0.004055164	0.455757450 Hartree
24	BD*(1)C1-H14		0.007891788	0.463112968 Hartree
25	BD*(1)C1-H15		0.007891788	0.463112968 Hartree
26	BD*(1)C2-O3		0.020109195	0.326300123 Hartree
27	BD*(1)C2-H11		0.029926431	0.442196249 Hartree
28	BD*(1)C2-H12		0.029926431	0.442196249 Hartree
29	BD*(1)O3-C4		0.020109195	0.326300123 Hartree
30	BD*(1)C4-C5		0.009130799	0.405660444 Hartree
31	BD*(1)C4-H9		0.029926431	0.442196249 Hartree
32	BD*(1)C4-H10		0.029926431	0.442196249 Hartree
33	BD*(1)C5-H6		0.004055164	0.455757450 Hartree
34	BD*(1)C5-H7		0.007891788	0.463112968 Hartree
35	BD*(1)C5-H8		0.007891788	0.463112968 Hartree
36	RY(1)C1	2665	0.002134926	0.758600908 Hartree
37	RY(2)C1	2666	0.001280428	0.946256700 Hartree
38	RY(3)C1	2667	0.000176121	1.486775550 Hartree
39	RY(4)C1	2668	0.000164245	0.973887092 Hartree
40	RY(5)C1	2669	0.000050239	2.159825636 Hartree
41	RY(6)C1	2670	0.000044927	1.898951656 Hartree
42	RY(7)C1	2671	0.000002095	2.917586034 Hartree
43	RY(8)C1	2672	0.000002643	1.995577138 Hartree
44	RY(9)C1	2673	0.000000098	1.777019483 Hartree
45	RY(10)C1	2674	0.000000036	2.634733729 Hartree
46	RY(1)C2	2675	0.002617023	1.298970301 Hartree
47	RY(2)C2	2676	0.001603170	1.488066167 Hartree
48	RY(3)C2	2677	0.001513380	0.797526503 Hartree
49	RY(4)C2	2678	0.001428451	1.585147442 Hartree
50	RY(5)C2	2679	0.000636301	1.762778920 Hartree
51	RY(6)C2	2680	0.000214818	1.882996716 Hartree
52	RY(7)C2	2681	0.000075891	1.717767889 Hartree
53	RY(8)C2	2682	0.000012956	2.717190218 Hartree
54	RY(9)C2	2683	0.000011544	1.643610626 Hartree
55	RY(10)C2	2684	0.000000336	3.259760832 Hartree
56	RY(1)O3	2685	0.003033819	1.144320015 Hartree
57	RY(2)O3	2686	0.002952393	1.126002763 Hartree
58	RY(3)O3	2687	0.001112141	1.665642304 Hartree
59	RY(4)O3	2688	0.000204467	2.093425641 Hartree
60	RY(5)O3	2689	0.000070085	2.017145245 Hartree
61	RY(6)O3	2690	0.000012692	3.387178118 Hartree
62	RY(7)O3	2691	0.000008501	2.157830439 Hartree
63	RY(8)O3	2692	0.000006817	1.961831610 Hartree
64	RY(9)O3	2693	0.000001800	2.268175748 Hartree
65	RY(10)O3	2694	0.000000123	2.187113162 Hartree
66	RY(1)C4	2695	0.002617023	1.298970301 Hartree
67	RY(2)C4	2696	0.001603170	1.488066167 Hartree
68	RY(3)C4	2697	0.001513380	0.797526503 Hartree
69	RY(4)C4	2698	0.001428451	1.585147442 Hartree
70	RY(5)C4	2699	0.000636301	1.762778920 Hartree
71	RY(6)C4	2700	0.000214818	1.882996716 Hartree
72	RY(7)C4	2701	0.000075891	1.717767889 Hartree
73	RY(8)C4	2702	0.000012956	2.717190225 Hartree
74	RY(9)C4	2703	0.000011544	1.643610619 Hartree
75	RY(10)C4	2704	0.000000336	3.259760833 Hartree
76	RY(1)C5	2705	0.002134926	0.758600908 Hartree
77	RY(2)C5	2706	0.001280428	0.946256700 Hartree
78	RY(3)C5	2707	0.000176121	1.486775550 Hartree
79	RY(4)C5	2708	0.000164245	0.973887092 Hartree
80	RY(5)C5	2709	0.000050239	2.159825637 Hartree
81	RY(6)C5	2710	0.000044927	1.898951656 Hartree
82	RY(7)C5	2711	0.000002095	2.917586034 Hartree
83	RY(8)C5	2712	0.000002643	1.995577144 Hartree
84	RY(9)C5	2713	0.000000098	1.777019483 Hartree
85	RY(10)C5	2714	0.000000036	2.634733723 Hartree
86	RY(1)H6	2715	0.000766995	0.661833080 Hartree
87	RY(1)H7	2716	0.001421988	0.664390429 Hartree
88	RY(1)H8	2717	0.001421988	0.664390429 Hartree
89	RY(1)H9	2718	0.002647666	0.664404262 Hartree
90	RY(1)H10	2719	0.002647666	0.664404262 Hartree
91	RY(1)H11	2720	0.002647666	0.664404262 Hartree
92	RY(1)H12	2721	0.002647666	0.664404262 Hartree
93	RY(1)H13	2722	0.000766995	0.661833080 Hartree
94	RY(1)H14	2723	0.001421988	0.664390429 Hartree
95	RY(1)H15	2724	0.001421988	0.664390429 Hartree

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