WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C4H8O
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-232.429114423 Hartree
Dipole Moment	1.9686 Debye
Server	batch (526726)
CPU time	55.3 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 91
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.14619 Hartree
2	-	2	-10.24469 Hartree
3	-	2	-10.22988 Hartree
4	-	2	-10.18179 Hartree
5	-	2	-10.18178 Hartree
6	-	2	-1.05964 Hartree
7	-	2	-0.76496 Hartree
8	-	2	-0.69870 Hartree
9	-	2	-0.65471 Hartree
10	-	2	-0.55895 Hartree
11	-	2	-0.48614 Hartree
12	-	2	-0.46646 Hartree
13	-	2	-0.43955 Hartree
14	-	2	-0.41105 Hartree
15	-	2	-0.39426 Hartree
16	-	2	-0.38383 Hartree
17	-	2	-0.35808 Hartree
18	-	2	-0.35625 Hartree
19	-	2	-0.28842 Hartree
20	-	2	-0.25878 Hartree
21	-	0	0.09212 Hartree
22	-	0	0.10599 Hartree
23	-	0	0.11956 Hartree
24	-	0	0.14595 Hartree
25	-	0	0.14676 Hartree
26	-	0	0.15789 Hartree
27	-	0	0.15889 Hartree
28	-	0	0.18725 Hartree
29	-	0	0.19095 Hartree
30	-	0	0.20751 Hartree
31	-	0	0.21643 Hartree
32	-	0	0.28549 Hartree
33	-	0	0.32064 Hartree
34	-	0	0.48497 Hartree
35	-	0	0.52135 Hartree
36	-	0	0.52204 Hartree
37	-	0	0.53885 Hartree
38	-	0	0.56280 Hartree
39	-	0	0.58167 Hartree
40	-	0	0.63376 Hartree
41	-	0	0.68871 Hartree
42	-	0	0.71443 Hartree
43	-	0	0.73498 Hartree
44	-	0	0.77648 Hartree
45	-	0	0.78693 Hartree
46	-	0	0.81507 Hartree
47	-	0	0.86881 Hartree
48	-	0	0.89084 Hartree
49	-	0	0.90304 Hartree
50	-	0	0.91080 Hartree
51	-	0	0.93520 Hartree
52	-	0	0.94634 Hartree
53	-	0	0.95999 Hartree
54	-	0	0.96924 Hartree
55	-	0	0.97505 Hartree
56	-	0	1.04529 Hartree
57	-	0	1.10877 Hartree
58	-	0	1.22525 Hartree
59	-	0	1.40716 Hartree
60	-	0	1.40758 Hartree
61	-	0	1.44056 Hartree
62	-	0	1.48472 Hartree
63	-	0	1.62625 Hartree
64	-	0	1.65678 Hartree
65	-	0	1.76035 Hartree
66	-	0	1.76461 Hartree
67	-	0	1.85051 Hartree
68	-	0	1.85538 Hartree
69	-	0	1.98640 Hartree
70	-	0	2.01382 Hartree
71	-	0	2.05335 Hartree
72	-	0	2.12813 Hartree
73	-	0	2.13678 Hartree
74	-	0	2.20035 Hartree
75	-	0	2.22150 Hartree
76	-	0	2.22188 Hartree
77	-	0	2.29390 Hartree
78	-	0	2.33294 Hartree
79	-	0	2.38711 Hartree
80	-	0	2.38912 Hartree
81	-	0	2.49930 Hartree
82	-	0	2.58556 Hartree
83	-	0	2.69358 Hartree
84	-	0	2.80046 Hartree
85	-	0	2.87027 Hartree
86	-	0	2.95378 Hartree
87	-	0	3.79604 Hartree
88	-	0	4.15892 Hartree
89	-	0	4.26742 Hartree
90	-	0	4.27553 Hartree
91	-	0	4.56592 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.13734
2	C	0.23735
3	O	-0.55301
4	C	-0.70286
5	H	0.23711
6	H	0.24369
7	H	0.23947
8	C	-0.70286
9	H	0.24369
10	H	0.23711
11	H	0.23947
12	H	0.20909
13	H	0.20909

Natural Atomic Orbitals

Display Range		- / 91
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994409	-10.229848622 Hartree
2	C1 Val(2s)	1.040649976	-0.179771095 Hartree
3	C1 Ryd(3s)	0.001717362	1.118706372 Hartree
4	C1 Ryd(4s)	0.000036322	4.202306703 Hartree
5	C1 Val(2p)	0.771229894	-0.048435771 Hartree
6	C1 Ryd(3p)	0.003397755	0.555157695 Hartree
7	C1 Val(2p)	1.085191642	-0.068937699 Hartree
8	C1 Ryd(3p)	0.001047556	0.533684476 Hartree
9	C1 Val(2p)	1.222897361	-0.077632736 Hartree
10	C1 Ryd(3p)	0.003181297	0.882508831 Hartree
11	C1 Ryd(3d)	0.001577302	2.069221446 Hartree
12	C1 Ryd(3d)	0.002123422	2.003629022 Hartree
13	C1 Ryd(3d)	0.000797907	2.050580134 Hartree
14	C1 Ryd(3d)	0.001772548	2.235008217 Hartree
15	C1 Ryd(3d)	0.001728984	2.142114615 Hartree
16	C2 Cor(1s)	1.999993911	-10.244636737 Hartree
17	C2 Val(2s)	0.893533486	-0.132313200 Hartree
18	C2 Ryd(3s)	0.002470432	1.242117389 Hartree
19	C2 Ryd(4s)	0.000094454	4.455712733 Hartree
20	C2 Val(2p)	0.895811755	-0.072703574 Hartree
21	C2 Ryd(3p)	0.002782749	0.705479530 Hartree
22	C2 Val(2p)	0.898392594	-0.027261192 Hartree
23	C2 Ryd(3p)	0.004705931	0.821160855 Hartree
24	C2 Val(2p)	1.054217528	-0.045598808 Hartree
25	C2 Ryd(3p)	0.003370596	0.947397893 Hartree
26	C2 Ryd(3d)	0.002064784	2.256916857 Hartree
27	C2 Ryd(3d)	0.000745979	1.950282635 Hartree
28	C2 Ryd(3d)	0.001705140	2.303587760 Hartree
29	C2 Ryd(3d)	0.001308905	2.146700703 Hartree
30	C2 Ryd(3d)	0.001450621	2.287825578 Hartree
31	O3 Cor(1s)	1.999998172	-19.146076902 Hartree
32	O3 Val(2s)	1.717401258	-0.704081233 Hartree
33	O3 Ryd(3s)	0.000710734	1.787158330 Hartree
34	O3 Ryd(4s)	0.000010049	3.670220207 Hartree
35	O3 Val(2p)	1.455281636	-0.270237857 Hartree
36	O3 Ryd(3p)	0.000959922	1.082874142 Hartree
37	O3 Val(2p)	1.443115201	-0.239848772 Hartree
38	O3 Ryd(3p)	0.001317121	1.176182045 Hartree
39	O3 Val(2p)	1.920003707	-0.269682944 Hartree
40	O3 Ryd(3p)	0.002265623	1.068467186 Hartree
41	O3 Ryd(3d)	0.003355946	2.265717704 Hartree
42	O3 Ryd(3d)	0.003064697	1.989171322 Hartree
43	O3 Ryd(3d)	0.000465835	2.058776074 Hartree
44	O3 Ryd(3d)	0.003268662	2.240626809 Hartree
45	O3 Ryd(3d)	0.001790456	2.144655160 Hartree
46	C4 Cor(1s)	1.999994532	-10.181745667 Hartree
47	C4 Val(2s)	1.108394454	-0.186211904 Hartree
48	C4 Ryd(3s)	0.000284932	1.284674133 Hartree
49	C4 Ryd(4s)	0.000027581	4.244860893 Hartree
50	C4 Val(2p)	1.243228412	-0.086226059 Hartree
51	C4 Ryd(3p)	0.001018413	0.669486312 Hartree
52	C4 Val(2p)	1.206909726	-0.078924919 Hartree
53	C4 Ryd(3p)	0.002173817	0.630508312 Hartree
54	C4 Val(2p)	1.135224208	-0.068054399 Hartree
55	C4 Ryd(3p)	0.001368074	0.589298107 Hartree
56	C4 Ryd(3d)	0.001575688	2.175106991 Hartree
57	C4 Ryd(3d)	0.000141009	1.803357966 Hartree
58	C4 Ryd(3d)	0.001120901	2.228854891 Hartree
59	C4 Ryd(3d)	0.000379351	1.960279479 Hartree
60	C4 Ryd(3d)	0.001016241	2.165400543 Hartree
61	H5 Val(1s)	0.761976359	0.089921725 Hartree
62	H5 Ryd(2s)	0.000918210	0.664588017 Hartree
63	H6 Val(1s)	0.755258815	0.102355300 Hartree
64	H6 Ryd(2s)	0.001054874	0.669781625 Hartree
65	H7 Val(1s)	0.759329808	0.096199377 Hartree
66	H7 Ryd(2s)	0.001198444	0.669433531 Hartree
67	C8 Cor(1s)	1.999994532	-10.181745667 Hartree
68	C8 Val(2s)	1.108394454	-0.186211904 Hartree
69	C8 Ryd(3s)	0.000284932	1.284674133 Hartree
70	C8 Ryd(4s)	0.000027581	4.244860892 Hartree
71	C8 Val(2p)	1.243228412	-0.086226059 Hartree
72	C8 Ryd(3p)	0.001018413	0.669486312 Hartree
73	C8 Val(2p)	1.206909726	-0.078924919 Hartree
74	C8 Ryd(3p)	0.002173817	0.630508312 Hartree
75	C8 Val(2p)	1.135224208	-0.068054399 Hartree
76	C8 Ryd(3p)	0.001368074	0.589298107 Hartree
77	C8 Ryd(3d)	0.001575688	2.175106991 Hartree
78	C8 Ryd(3d)	0.000141009	1.803357966 Hartree
79	C8 Ryd(3d)	0.001120901	2.228854891 Hartree
80	C8 Ryd(3d)	0.000379351	1.960279479 Hartree
81	C8 Ryd(3d)	0.001016241	2.165400543 Hartree
82	H9 Val(1s)	0.755258815	0.102355300 Hartree
83	H9 Ryd(2s)	0.001054874	0.669781625 Hartree
84	H10 Val(1s)	0.761976359	0.089921725 Hartree
85	H10 Ryd(2s)	0.000918210	0.664588017 Hartree
86	H11 Val(1s)	0.759329808	0.096199377 Hartree
87	H11 Ryd(2s)	0.001198444	0.669433531 Hartree
88	H12 Val(1s)	0.789557900	0.088892250 Hartree
89	H12 Ryd(2s)	0.001347440	0.628706588 Hartree
90	H13 Val(1s)	0.789557900	0.088892250 Hartree
91	H13 Ryd(2s)	0.001347440	0.628706588 Hartree

Natural Hybrid Orbitals

Display Range		- / 91
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994409	-10.229848622 Hartree
2	CR(1)C2 s(100.00%)	1.999993911	-10.244636737 Hartree
3	CR(1)O3 s(100.00%)	1.999998172	-19.146076902 Hartree
4	CR(1)C4 s(100.00%)	1.999994532	-10.181745667 Hartree
5	CR(1)C8 s(100.00%)	1.999994532	-10.181745667 Hartree
6	LP(1)O3 s(65.35%)p0.53(34.61%)d0.00(0.04%)	1.988996782	-0.585083424 Hartree
7	LP(2)O3 s(0.00%)p1.00(99.82%)d0.00(0.18%)	1.923597275	-0.271739401 Hartree
8	BD(1)C1(C2) 1s(24.74%)p3.04(75.15%)d0.00(0.11%)	0.990622944	-0.059862446 Hartree
9	BD(1)C2(C1) 2s(22.77%)p3.39(77.14%)d0.00(0.09%)	1.011698377	-0.073675631 Hartree
10	BD(1)C1(O3) 1s(15.27%)p5.53(84.50%)d0.02(0.23%)	0.687742857	-0.031332221 Hartree
11	BD(1)O3(C1) 3s(16.15%)p5.17(83.58%)d0.02(0.27%)	1.306877373	-0.307256726 Hartree
12	BD(1)C1(H12) 1s(29.98%)p2.33(69.93%)d0.00(0.09%)	1.224548502	-0.127775270 Hartree
13	BD(1)H12(C1) 12s(100.00%)	0.789541308	0.091503698 Hartree
14	BD(1)C1(H13) 1s(29.98%)p2.33(69.93%)d0.00(0.09%)	1.224548502	-0.127775270 Hartree
15	BD(1)H13(C1) 13s(100.00%)	0.789541308	0.091503698 Hartree
16	BD(1)C2(O3) 2s(14.45%)p5.91(85.32%)d0.02(0.23%)	0.693273035	-0.031584737 Hartree
17	BD(1)O3(C2) 3s(18.49%)p4.39(81.25%)d0.01(0.27%)	1.329811699	-0.319028403 Hartree
18	BD(1)C2(C4) 2s(31.38%)p2.18(68.57%)d0.00(0.05%)	1.020352937	-0.079285428 Hartree
19	BD(1)C4(C2) 4s(28.80%)p2.47(71.15%)d0.00(0.06%)	0.997165786	-0.058954648 Hartree
20	BD(1)C2(C8) 2s(31.38%)p2.18(68.57%)d0.00(0.05%)	1.020352937	-0.079285428 Hartree
21	BD(1)C8(C2) 8s(28.80%)p2.47(71.15%)d0.00(0.06%)	0.997165786	-0.058954648 Hartree
22	BD(1)C4(H5) 4s(23.53%)p3.25(76.38%)d0.00(0.09%)	1.228135053	-0.114991470 Hartree
23	BD(1)H5(C4) 5s(100.00%)	0.761975827	0.090408533 Hartree
24	BD(1)C4(H6) 4s(24.09%)p3.15(75.83%)d0.00(0.08%)	1.237919925	-0.113565611 Hartree
25	BD(1)H6(C4) 6s(100.00%)	0.755258615	0.102655977 Hartree
26	BD(1)C4(H7) 4s(23.56%)p3.24(76.36%)d0.00(0.08%)	1.235311928	-0.114959450 Hartree
27	BD(1)H7(C4) 7s(100.00%)	0.759327874	0.097132917 Hartree
28	BD(1)C8(H9) 8s(24.09%)p3.15(75.83%)d0.00(0.08%)	1.237919925	-0.113565611 Hartree
29	BD(1)H9(C8) 9s(100.00%)	0.755258615	0.102655977 Hartree
30	BD(1)C8(H10) 8s(23.53%)p3.25(76.38%)d0.00(0.09%)	1.228135053	-0.114991470 Hartree
31	BD(1)H10(C8) 10s(100.00%)	0.761975827	0.090408533 Hartree
32	BD(1)C8(H11) 8s(23.56%)p3.24(76.36%)d0.00(0.08%)	1.235311928	-0.114959450 Hartree
33	BD(1)H11(C8) 11s(100.00%)	0.759327874	0.097132917 Hartree
34	RY(1)C1 s(23.49%)p2.48(58.27%)d0.78(18.24%)	0.004324688	0.890556417 Hartree
35	RY(2)C1 s(0.00%)p1.00(80.49%)d0.24(19.51%)	0.002682698	1.239880670 Hartree
36	RY(3)C1 s(0.00%)p1.00(13.03%)d6.67(86.97%)	0.001816467	1.822011264 Hartree
37	RY(4)C1 s(9.48%)p7.03(66.64%)d2.52(23.87%)	0.000683078	0.950256436 Hartree
38	RY(5)C1 s(34.29%)p0.02(0.78%)d1.89(64.94%)	0.000303775	1.866267988 Hartree
39	RY(6)C1 s(5.20%)p9.57(49.73%)d8.68(45.08%)	0.000053861	1.353510149 Hartree
40	RY(7)C1 s(0.00%)p1.00(6.57%)d14.23(93.43%)	0.000009947	1.869990094 Hartree
41	RY(8)C1 s(7.97%)p0.54(4.34%)d11.01(87.69%)	0.000009350	2.236579191 Hartree
42	RY(9)C1 s(61.69%)p0.21(12.84%)d0.41(25.47%)	0.000002521	2.622350846 Hartree
43	RY(10)C1 s(57.91%)p0.13(7.81%)d0.59(34.28%)	0.000000137	2.913482362 Hartree
44	RY(1)C2 s(25.53%)p2.69(68.59%)d0.23(5.88%)	0.007612310	1.032589223 Hartree
45	RY(2)C2 s(0.00%)p1.00(89.57%)d0.12(10.43%)	0.003409660	1.034507953 Hartree
46	RY(3)C2 s(0.98%)p69.37(67.85%)d31.87(31.17%)	0.001961551	1.202184595 Hartree
47	RY(4)C2 s(0.00%)p1.00(6.69%)d13.94(93.31%)	0.001771807	2.211337916 Hartree
48	RY(5)C2 s(19.95%)p1.24(24.75%)d2.77(55.30%)	0.001059709	1.547452786 Hartree
49	RY(6)C2 s(6.31%)p1.21(7.61%)d13.63(86.08%)	0.000679485	2.039832181 Hartree
50	RY(7)C2 s(0.00%)p1.00(3.78%)d25.44(96.22%)	0.000247301	1.954778638 Hartree
51	RY(8)C2 s(22.46%)p0.71(15.89%)d2.75(61.66%)	0.000127262	2.096377190 Hartree
52	RY(9)C2 s(80.19%)p0.02(1.36%)d0.23(18.45%)	0.000108536	3.492389375 Hartree
53	RY(10)C2 s(44.60%)p0.32(14.31%)d0.92(41.09%)	0.000000045	2.491686527 Hartree
54	RY(1)O3 s(0.00%)p1.00(95.71%)d0.04(4.29%)	0.002173749	1.057854318 Hartree
55	RY(2)O3 s(3.00%)p20.66(62.00%)d11.67(35.00%)	0.001001294	1.284686131 Hartree
56	RY(3)O3 s(63.14%)p0.55(34.55%)d0.04(2.31%)	0.000313951	1.645961064 Hartree
57	RY(4)O3 s(28.94%)p2.35(68.00%)d0.11(3.06%)	0.000193767	1.380442700 Hartree
58	RY(5)O3 s(0.00%)p1.00(0.79%)d99.99(99.21%)	0.000026712	2.056423054 Hartree
59	RY(6)O3 s(11.62%)p1.33(15.47%)d6.28(72.92%)	0.000013486	1.929558790 Hartree
60	RY(7)O3 s(0.00%)p1.00(3.68%)d26.20(96.32%)	0.000002125	2.004193668 Hartree
61	RY(8)O3 s(13.35%)p1.25(16.72%)d5.24(69.93%)	0.000002167	2.207085037 Hartree
62	RY(9)O3 s(68.84%)p0.04(2.92%)d0.41(28.25%)	0.000000051	3.455155829 Hartree
63	RY(10)O3 s(11.13%)p0.08(0.91%)d7.90(87.95%)	0.000000415	2.461745537 Hartree
64	RY(1)C4 s(0.05%)p99.99(94.32%)d99.99(5.63%)	0.002467575	0.782311474 Hartree
65	RY(2)C4 s(1.41%)p59.43(83.97%)d10.34(14.62%)	0.001131963	0.903331846 Hartree
66	RY(3)C4 s(40.13%)p1.15(46.24%)d0.34(13.63%)	0.000464422	1.083070021 Hartree
67	RY(4)C4 s(0.48%)p50.00(24.02%)d99.99(75.50%)	0.000189221	1.718200977 Hartree
68	RY(5)C4 s(54.58%)p0.57(31.25%)d0.26(14.17%)	0.000045806	1.592640227 Hartree
69	RY(6)C4 s(0.84%)p10.53(8.80%)d99.99(90.37%)	0.000015797	1.906083375 Hartree
70	RY(7)C4 s(7.34%)p0.40(2.97%)d12.23(89.70%)	0.000010490	2.063560246 Hartree
71	RY(8)C4 s(9.90%)p0.06(0.64%)d9.04(89.46%)	0.000003480	2.134412531 Hartree
72	RY(9)C4 s(77.62%)p0.05(3.68%)d0.24(18.70%)	0.000000978	3.518087799 Hartree
73	RY(10)C4 s(7.69%)p0.57(4.40%)d11.44(87.92%)	0.000000383	2.033183030 Hartree
74	RY(1)H5 s(100.00%)	0.000918742	0.664101210 Hartree
75	RY(1)H6 s(100.00%)	0.001055074	0.669480948 Hartree
76	RY(1)H7 s(100.00%)	0.001200378	0.668499991 Hartree
77	RY(1)C8 s(0.05%)p99.99(94.32%)d99.99(5.63%)	0.002467575	0.782311474 Hartree
78	RY(2)C8 s(1.41%)p59.43(83.97%)d10.34(14.62%)	0.001131963	0.903331846 Hartree
79	RY(3)C8 s(40.13%)p1.15(46.24%)d0.34(13.63%)	0.000464422	1.083070021 Hartree
80	RY(4)C8 s(0.48%)p50.00(24.02%)d99.99(75.50%)	0.000189221	1.718200977 Hartree
81	RY(5)C8 s(54.58%)p0.57(31.25%)d0.26(14.17%)	0.000045806	1.592640227 Hartree
82	RY(6)C8 s(0.84%)p10.53(8.80%)d99.99(90.37%)	0.000015797	1.906083375 Hartree
83	RY(7)C8 s(7.34%)p0.40(2.97%)d12.23(89.70%)	0.000010490	2.063560246 Hartree
84	RY(8)C8 s(9.90%)p0.06(0.64%)d9.04(89.46%)	0.000003480	2.134412532 Hartree
85	RY(9)C8 s(77.62%)p0.05(3.68%)d0.24(18.70%)	0.000000978	3.518087798 Hartree
86	RY(10)C8 s(7.69%)p0.57(4.40%)d11.44(87.92%)	0.000000383	2.033183030 Hartree
87	RY(1)H9 s(100.00%)	0.001055074	0.669480948 Hartree
88	RY(1)H10 s(100.00%)	0.000918742	0.664101210 Hartree
89	RY(1)H11 s(100.00%)	0.001200378	0.668499991 Hartree
90	RY(1)H12 s(100.00%)	0.001364031	0.626095139 Hartree
91	RY(1)H13 s(100.00%)	0.001364031	0.626095139 Hartree

Natural Bond Orbitals

Display Range		- / 91
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	46	1.999994409	-10.229848622 Hartree
2	CR(1)C2	47	1.999993911	-10.244636737 Hartree
3	CR(1)O3	48	1.999998172	-19.146076902 Hartree
4	CR(1)C4	49	1.999994532	-10.181745667 Hartree
5	CR(1)C8	50	1.999994532	-10.181745667 Hartree
6	LP(1)O3	51	1.988996782	-0.585083424 Hartree
7	LP(2)O3	52	1.923597275	-0.271739401 Hartree
8	BD(1)C1-C2	53, 54	1.972388694	-0.509571784 Hartree
9	BD(1)C1-O3	55, 56	1.976715981	-0.599090283 Hartree
10	BD(1)C1-H12	57, 58	1.991499328	-0.496960431 Hartree
11	BD(1)C1-H13	59, 60	1.991499328	-0.496960431 Hartree
12	BD(1)C2-O3	61, 62	1.971129337	-0.611968797 Hartree
13	BD(1)C2-C4	63, 64	1.987584088	-0.541123246 Hartree
14	BD(1)C2-C8	65, 66	1.987584088	-0.541123246 Hartree
15	BD(1)C4-H5	67, 68	1.982765218	-0.468810057 Hartree
16	BD(1)C4-H6	69, 70	1.988567505	-0.467194904 Hartree
17	BD(1)C4-H7	71, 72	1.986304698	-0.465856486 Hartree
18	BD(1)C8-H9	73, 74	1.988567505	-0.467194904 Hartree
19	BD(1)C8-H10	75, 76	1.982765218	-0.468810057 Hartree
20	BD(1)C8-H11	77, 78	1.986304698	-0.465856486 Hartree
21	BD*(1)C1-C2		0.029932627	0.376033706 Hartree
22	BD*(1)C1-O3		0.017904250	0.260501336 Hartree
23	BD*(1)C1-H12		0.022590482	0.460688859 Hartree
24	BD*(1)C1-H13		0.022590482	0.460688859 Hartree
25	BD*(1)C2-O3		0.051955397	0.261355657 Hartree
26	BD*(1)C2-C4		0.029934636	0.402883170 Hartree
27	BD*(1)C2-C8		0.029934636	0.402883170 Hartree
28	BD*(1)C4-H5		0.007345662	0.444227120 Hartree
29	BD*(1)C4-H6		0.004611035	0.456285271 Hartree
30	BD*(1)C4-H7		0.008335104	0.448029953 Hartree
31	BD*(1)C8-H9		0.004611035	0.456285271 Hartree
32	BD*(1)C8-H10		0.007345662	0.444227120 Hartree
33	BD*(1)C8-H11		0.008335104	0.448029953 Hartree
34	RY(1)C1	79	0.004324688	0.890556417 Hartree
35	RY(2)C1	80	0.002682698	1.239880670 Hartree
36	RY(3)C1	81	0.001816467	1.822011264 Hartree
37	RY(4)C1	82	0.000683078	0.950256436 Hartree
38	RY(5)C1	83	0.000303775	1.866267988 Hartree
39	RY(6)C1	84	0.000053861	1.353510149 Hartree
40	RY(7)C1	85	0.000009947	1.869990094 Hartree
41	RY(8)C1	86	0.000009350	2.236579191 Hartree
42	RY(9)C1	87	0.000002521	2.622350846 Hartree
43	RY(10)C1	88	0.000000137	2.913482362 Hartree
44	RY(1)C2	89	0.007612310	1.032589223 Hartree
45	RY(2)C2	90	0.003409660	1.034507953 Hartree
46	RY(3)C2	91	0.001961551	1.202184595 Hartree
47	RY(4)C2	92	0.001771807	2.211337916 Hartree
48	RY(5)C2	93	0.001059709	1.547452786 Hartree
49	RY(6)C2	94	0.000679485	2.039832181 Hartree
50	RY(7)C2	95	0.000247301	1.954778638 Hartree
51	RY(8)C2	96	0.000127262	2.096377190 Hartree
52	RY(9)C2	97	0.000108536	3.492389375 Hartree
53	RY(10)C2	98	0.000000045	2.491686527 Hartree
54	RY(1)O3	99	0.002173749	1.057854318 Hartree
55	RY(2)O3	100	0.001001294	1.284686131 Hartree
56	RY(3)O3	101	0.000313951	1.645961064 Hartree
57	RY(4)O3	102	0.000193767	1.380442700 Hartree
58	RY(5)O3	103	0.000026712	2.056423054 Hartree
59	RY(6)O3	104	0.000013486	1.929558790 Hartree
60	RY(7)O3	105	0.000002125	2.004193668 Hartree
61	RY(8)O3	106	0.000002167	2.207085037 Hartree
62	RY(9)O3	107	0.000000051	3.455155829 Hartree
63	RY(10)O3	108	0.000000415	2.461745537 Hartree
64	RY(1)C4	109	0.002467575	0.782311474 Hartree
65	RY(2)C4	110	0.001131963	0.903331846 Hartree
66	RY(3)C4	111	0.000464422	1.083070021 Hartree
67	RY(4)C4	112	0.000189221	1.718200977 Hartree
68	RY(5)C4	113	0.000045806	1.592640227 Hartree
69	RY(6)C4	114	0.000015797	1.906083375 Hartree
70	RY(7)C4	115	0.000010490	2.063560246 Hartree
71	RY(8)C4	116	0.000003480	2.134412531 Hartree
72	RY(9)C4	117	0.000000978	3.518087799 Hartree
73	RY(10)C4	118	0.000000383	2.033183030 Hartree
74	RY(1)H5	119	0.000918742	0.664101210 Hartree
75	RY(1)H6	120	0.001055074	0.669480948 Hartree
76	RY(1)H7	121	0.001200378	0.668499991 Hartree
77	RY(1)C8	122	0.002467575	0.782311474 Hartree
78	RY(2)C8	123	0.001131963	0.903331846 Hartree
79	RY(3)C8	124	0.000464422	1.083070021 Hartree
80	RY(4)C8	125	0.000189221	1.718200977 Hartree
81	RY(5)C8	126	0.000045806	1.592640227 Hartree
82	RY(6)C8	127	0.000015797	1.906083375 Hartree
83	RY(7)C8	128	0.000010490	2.063560246 Hartree
84	RY(8)C8	129	0.000003480	2.134412532 Hartree
85	RY(9)C8	130	0.000000978	3.518087798 Hartree
86	RY(10)C8	131	0.000000383	2.033183030 Hartree
87	RY(1)H9	132	0.001055074	0.669480948 Hartree
88	RY(1)H10	133	0.000918742	0.664101210 Hartree
89	RY(1)H11	134	0.001200378	0.668499991 Hartree
90	RY(1)H12	135	0.001364031	0.626095139 Hartree
91	RY(1)H13	136	0.001364031	0.626095139 Hartree

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