WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C4H4O2
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-305.02487338 Hartree
Dipole Moment	4.1029 Debye
Server	default (2770165)
CPU time	48.2 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 98
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.21312 Hartree
2	-	2	-19.16106 Hartree
3	-	2	-10.30218 Hartree
4	-	2	-10.28688 Hartree
5	-	2	-10.22831 Hartree
6	-	2	-10.22258 Hartree
7	-	2	-1.02583 Hartree
8	-	2	-0.93886 Hartree
9	-	2	-0.86143 Hartree
10	-	2	-0.68297 Hartree
11	-	2	-0.62077 Hartree
12	-	2	-0.53013 Hartree
13	-	2	-0.51180 Hartree
14	-	2	-0.45792 Hartree
15	-	2	-0.44022 Hartree
16	-	2	-0.42845 Hartree
17	-	2	-0.38546 Hartree
18	-	2	-0.36483 Hartree
19	-	2	-0.32987 Hartree
20	-	2	-0.30571 Hartree
21	-	2	-0.25611 Hartree
22	-	2	-0.24355 Hartree
23	-	0	-0.15447 Hartree
24	-	0	-0.02081 Hartree
25	-	0	0.02875 Hartree
26	-	0	0.11115 Hartree
27	-	0	0.12826 Hartree
28	-	0	0.13163 Hartree
29	-	0	0.13772 Hartree
30	-	0	0.16323 Hartree
31	-	0	0.18900 Hartree
32	-	0	0.23392 Hartree
33	-	0	0.29166 Hartree
34	-	0	0.39471 Hartree
35	-	0	0.50235 Hartree
36	-	0	0.51951 Hartree
37	-	0	0.52859 Hartree
38	-	0	0.53157 Hartree
39	-	0	0.55660 Hartree
40	-	0	0.57923 Hartree
41	-	0	0.60391 Hartree
42	-	0	0.62272 Hartree
43	-	0	0.64510 Hartree
44	-	0	0.67950 Hartree
45	-	0	0.74486 Hartree
46	-	0	0.77372 Hartree
47	-	0	0.80190 Hartree
48	-	0	0.80463 Hartree
49	-	0	0.84843 Hartree
50	-	0	0.87007 Hartree
51	-	0	0.88598 Hartree
52	-	0	0.89553 Hartree
53	-	0	0.94084 Hartree
54	-	0	0.95677 Hartree
55	-	0	1.01884 Hartree
56	-	0	1.05527 Hartree
57	-	0	1.10380 Hartree
58	-	0	1.11609 Hartree
59	-	0	1.24224 Hartree
60	-	0	1.28817 Hartree
61	-	0	1.32486 Hartree
62	-	0	1.42312 Hartree
63	-	0	1.43169 Hartree
64	-	0	1.51206 Hartree
65	-	0	1.61432 Hartree
66	-	0	1.62203 Hartree
67	-	0	1.72032 Hartree
68	-	0	1.73603 Hartree
69	-	0	1.75918 Hartree
70	-	0	1.78689 Hartree
71	-	0	1.81118 Hartree
72	-	0	1.85279 Hartree
73	-	0	1.88001 Hartree
74	-	0	1.89780 Hartree
75	-	0	1.97250 Hartree
76	-	0	2.00473 Hartree
77	-	0	2.01921 Hartree
78	-	0	2.10911 Hartree
79	-	0	2.14218 Hartree
80	-	0	2.19228 Hartree
81	-	0	2.25516 Hartree
82	-	0	2.28707 Hartree
83	-	0	2.34711 Hartree
84	-	0	2.36601 Hartree
85	-	0	2.43073 Hartree
86	-	0	2.45860 Hartree
87	-	0	2.53904 Hartree
88	-	0	2.61934 Hartree
89	-	0	2.69173 Hartree
90	-	0	2.83529 Hartree
91	-	0	2.90348 Hartree
92	-	0	2.94632 Hartree
93	-	0	3.60064 Hartree
94	-	0	3.68352 Hartree
95	-	0	4.04964 Hartree
96	-	0	4.24532 Hartree
97	-	0	4.29943 Hartree
98	-	0	4.66344 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.55164
2	C	0.37705
3	C	-0.29106
4	C	0.33816
5	O	-0.69210
6	H	0.49472
7	H	0.24574
8	O	-0.43032
9	H	0.25117
10	H	0.25828

Natural Atomic Orbitals

Display Range		- / 98
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999123247	-10.093987177 Hartree
2	C1 Val(2S)	1.112655881	-0.302234315 Hartree
3	C1 Ryd(3S)	0.000692600	1.311918655 Hartree
4	C1 Ryd(4S)	0.000028296	4.215201727 Hartree
5	C1 Val(2p)	1.059378948	-0.119939815 Hartree
6	C1 Ryd(3p)	0.001747511	0.633749979 Hartree
7	C1 Val(2p)	1.138631611	-0.116664738 Hartree
8	C1 Ryd(3p)	0.002727168	0.527333956 Hartree
9	C1 Val(2p)	1.230669512	-0.115375745 Hartree
10	C1 Ryd(3p)	0.001325667	0.818558180 Hartree
11	C1 Ryd(3d)	0.001190454	2.240857221 Hartree
12	C1 Ryd(3d)	0.000748329	1.931318088 Hartree
13	C1 Ryd(3d)	0.001309208	2.155023142 Hartree
14	C1 Ryd(3d)	0.000718720	1.937996787 Hartree
15	C1 Ryd(3d)	0.000697270	2.011446356 Hartree
16	C2 Cor(1S)	1.998348175	-10.168522585 Hartree
17	C2 Val(2S)	0.967713307	-0.235549297 Hartree
18	C2 Ryd(3S)	0.001395306	1.289915501 Hartree
19	C2 Ryd(4S)	0.000118009	4.114490893 Hartree
20	C2 Val(2p)	0.800162887	-0.075619930 Hartree
21	C2 Ryd(3p)	0.009325886	0.680047982 Hartree
22	C2 Val(2p)	1.013861491	-0.078202069 Hartree
23	C2 Ryd(3p)	0.006169808	0.670274077 Hartree
24	C2 Val(2p)	0.814461787	-0.127388135 Hartree
25	C2 Ryd(3p)	0.004706093	0.624478311 Hartree
26	C2 Ryd(3d)	0.002363349	2.329732387 Hartree
27	C2 Ryd(3d)	0.001403634	2.085046195 Hartree
28	C2 Ryd(3d)	0.000741903	1.979362973 Hartree
29	C2 Ryd(3d)	0.001583349	2.139343964 Hartree
30	C2 Ryd(3d)	0.000592732	2.083634343 Hartree
31	C3 Cor(1S)	1.998703065	-10.090905716 Hartree
32	C3 Val(2S)	1.053907664	-0.259891592 Hartree
33	C3 Ryd(3S)	0.001246259	0.937593821 Hartree
34	C3 Ryd(4S)	0.000041553	4.177584230 Hartree
35	C3 Val(2p)	1.073370485	-0.105773558 Hartree
36	C3 Ryd(3p)	0.004795257	0.603606016 Hartree
37	C3 Val(2p)	1.213082733	-0.096506095 Hartree
38	C3 Ryd(3p)	0.002992184	0.897679063 Hartree
39	C3 Val(2p)	0.936506099	-0.128073271 Hartree
40	C3 Ryd(3p)	0.001966840	0.594198279 Hartree
41	C3 Ryd(3d)	0.001127286	2.294583915 Hartree
42	C3 Ryd(3d)	0.000542119	1.987889834 Hartree
43	C3 Ryd(3d)	0.001006408	1.936107508 Hartree
44	C3 Ryd(3d)	0.001371247	2.164881031 Hartree
45	C3 Ryd(3d)	0.000399310	2.122261963 Hartree
46	C4 Cor(1S)	1.998870434	-10.207916255 Hartree
47	C4 Val(2S)	1.023255999	-0.299545560 Hartree
48	C4 Ryd(3S)	0.002646702	1.222240445 Hartree
49	C4 Ryd(4S)	0.000040801	4.218662142 Hartree
50	C4 Val(2p)	0.708549703	-0.082818487 Hartree
51	C4 Ryd(3p)	0.003836292	0.660222113 Hartree
52	C4 Val(2p)	1.002451489	-0.101833695 Hartree
53	C4 Ryd(3p)	0.003083526	0.647937989 Hartree
54	C4 Val(2p)	0.908739497	-0.144094216 Hartree
55	C4 Ryd(3p)	0.004346082	0.611964204 Hartree
56	C4 Ryd(3d)	0.001801624	2.207839855 Hartree
57	C4 Ryd(3d)	0.001689892	2.095815417 Hartree
58	C4 Ryd(3d)	0.000605766	1.914908012 Hartree
59	C4 Ryd(3d)	0.001501630	2.061178400 Hartree
60	C4 Ryd(3d)	0.000421094	2.004274004 Hartree
61	O5 Cor(1S)	1.999839966	-19.042225362 Hartree
62	O5 Val(2S)	1.751725788	-0.948411023 Hartree
63	O5 Ryd(3S)	0.001372487	1.624102106 Hartree
64	O5 Ryd(4S)	0.000018752	3.622129644 Hartree
65	O5 Val(2p)	1.400434992	-0.318491065 Hartree
66	O5 Ryd(3p)	0.001378347	1.074570066 Hartree
67	O5 Val(2p)	1.950713357	-0.327302697 Hartree
68	O5 Ryd(3p)	0.001046147	0.954017178 Hartree
69	O5 Val(2p)	1.578935384	-0.330379761 Hartree
70	O5 Ryd(3p)	0.000989576	1.008409385 Hartree
71	O5 Ryd(3d)	0.000187439	1.882916921 Hartree
72	O5 Ryd(3d)	0.001856673	2.288056271 Hartree
73	O5 Ryd(3d)	0.001458277	1.808565690 Hartree
74	O5 Ryd(3d)	0.000730153	2.135393158 Hartree
75	O5 Ryd(3d)	0.001414046	1.936454986 Hartree
76	H6 Val(1S)	0.504018347	0.025441794 Hartree
77	H6 Ryd(2S)	0.001258470	0.633511668 Hartree
78	H7 Val(1S)	0.753241967	0.070023455 Hartree
79	H7 Ryd(2S)	0.001016901	0.547392007 Hartree
80	O8 Cor(1S)	1.999924194	-18.966308188 Hartree
81	O8 Val(2S)	1.841560372	-0.930647100 Hartree
82	O8 Ryd(3S)	0.001030260	1.648775693 Hartree
83	O8 Ryd(4S)	0.000027616	3.569436696 Hartree
84	O8 Val(2p)	1.484830808	-0.243190252 Hartree
85	O8 Ryd(3p)	0.000271871	0.999004409 Hartree
86	O8 Val(2p)	1.939064642	-0.253250737 Hartree
87	O8 Ryd(3p)	0.000901241	1.030732098 Hartree
88	O8 Val(2p)	1.158962895	-0.226807759 Hartree
89	O8 Ryd(3p)	0.000514024	1.021907762 Hartree
90	O8 Ryd(3d)	0.000763601	1.986751686 Hartree
91	O8 Ryd(3d)	0.000966071	2.088388788 Hartree
92	O8 Ryd(3d)	0.000090211	1.882709517 Hartree
93	O8 Ryd(3d)	0.001023074	2.195049261 Hartree
94	O8 Ryd(3d)	0.000392804	1.958774815 Hartree
95	H9 Val(1S)	0.746789864	0.062982565 Hartree
96	H9 Ryd(2S)	0.002037608	0.628758373 Hartree
97	H10 Val(1S)	0.740062582	0.070063874 Hartree
98	H10 Ryd(2S)	0.001658014	0.629479348 Hartree

Natural Hybrid Orbitals

Display Range		- / 98
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(23.88%)p3.19(76.05%)d0.00(0.07%)	1.017897947	-0.144173618 Hartree
2	BD(1)C2(C1) 2s(30.54%)p2.27(69.38%)d0.00(0.08%)	0.972102453	-0.121585561 Hartree
3	BD(1)C1(C4) 1s(23.51%)p3.25(76.42%)d0.00(0.07%)	1.013620696	-0.149242717 Hartree
4	BD(1)C4(C1) 4s(34.14%)p1.93(65.78%)d0.00(0.08%)	0.981886005	-0.136633893 Hartree
5	BD(1)C1(H9) 1s(26.20%)p2.81(73.74%)d0.00(0.06%)	1.255038142	-0.172722842 Hartree
6	BD(1)H9(C1) 9s(100.00%)	0.746773980	0.065599902 Hartree
7	BD(1)C1(H10) 1s(26.32%)p2.80(73.62%)d0.00(0.06%)	1.260342392	-0.171770068 Hartree
8	BD(1)H10(C1) 10s(100.00%)	0.740050667	0.072359999 Hartree
9	BD(1)C2(C3) 2s(38.40%)p1.60(61.52%)d0.00(0.08%)	0.973326594	-0.064352260 Hartree
10	BD(1)C3(C2) 3s(36.12%)p1.77(63.81%)d0.00(0.07%)	1.029804288	-0.103553427 Hartree
11	BD(1)C2(O8) 2s(26.26%)p2.80(73.63%)d0.00(0.11%)	0.795780418	-0.144044936 Hartree
12	BD(1)O8(C2) 8s(20.65%)p3.84(79.23%)d0.01(0.12%)	1.247368358	-0.350558805 Hartree
13	BD(2)C2(O8) 2s(4.71%)p20.20(95.23%)d0.01(0.05%)	0.861518623	-0.168371243 Hartree
14	BD(2)O8(C2) 8s(1.18%)p83.84(98.75%)d0.06(0.07%)	1.248928576	-0.238738004 Hartree
15	BD(1)C3(C4) 3s(28.58%)p2.50(71.36%)d0.00(0.06%)	1.022024228	-0.135794597 Hartree
16	BD(1)C4(C3) 4s(30.31%)p2.30(69.62%)d0.00(0.07%)	0.969137957	-0.119080351 Hartree
17	BD(2)C3(C4) 3s(0.20%)p99.99(99.69%)d0.53(0.11%)	0.969199851	-0.134808556 Hartree
18	BD(2)C4(C3) 4s(6.31%)p14.84(93.62%)d0.01(0.07%)	0.982160417	-0.187189057 Hartree
19	BD(1)C3(H7) 3s(34.95%)p1.86(65.01%)d0.00(0.04%)	1.264196469	-0.197466069 Hartree
20	BD(1)H7(C3) 7s(100.00%)	0.753230048	0.072146699 Hartree
21	BD(1)C4(O5) 4s(29.26%)p2.41(70.60%)d0.00(0.14%)	0.717158052	-0.169959315 Hartree
22	BD(1)O5(C4) 5s(19.73%)p4.06(80.15%)d0.01(0.11%)	1.317431671	-0.428197438 Hartree
23	BD(1)O5(H6) 5s(13.40%)p6.45(86.48%)d0.01(0.12%)	1.484632008	-0.423474681 Hartree
24	BD(1)H6(O5) 6s(100.00%)	0.504014949	0.026929654 Hartree
25	CR(1)C1 s(100.00%)	1.999123446	-10.094493140 Hartree
26	CR(1)C2 s(100.00%)p0.00(0.00%)	1.998372902	-10.168628814 Hartree
27	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998708253	-10.091836808 Hartree
28	CR(1)C4 s(100.00%)p0.00(0.00%)	1.998853633	-10.207347672 Hartree
29	CR(1)O5 s(100.00%)	1.999840395	-19.042417673 Hartree
30	CR(1)O8 s(100.00%)p0.00(0.00%)	1.999924083	-18.966838273 Hartree
31	LP(1)O5 s(18.78%)p4.32(81.15%)d0.00(0.06%)	1.967407305	-0.444733603 Hartree
32	LP(2)O5 s(48.08%)p1.08(51.88%)d0.00(0.04%)	1.919547964	-0.626806699 Hartree
33	LP(1)O8 s(78.18%)p0.28(21.81%)d0.00(0.00%)	1.988584690	-0.807447800 Hartree
34	LP(2)O8 s(0.03%)p99.99(99.93%)d1.41(0.04%)	1.943371286	-0.253942725 Hartree
35	RY*(1)C1 s(19.35%)p3.00(58.11%)d1.16(22.53%)	0.002702655	0.961532611 Hartree
36	RY*(2)C1 s(0.10%)p99.99(71.61%)d99.99(28.29%)	0.001318795	1.159572995 Hartree
37	RY*(3)C1 s(0.07%)p99.99(31.98%)d99.99(67.96%)	0.000614286	1.615271484 Hartree
38	RY*(4)C1 s(24.27%)p0.12(2.88%)d3.00(72.85%)	0.000412323	1.726190346 Hartree
39	RY*(5)C1 s(0.98%)p89.35(87.73%)d11.49(11.28%)	0.000279760	0.912707196 Hartree
40	RY*(6)C1 s(15.75%)p2.63(41.38%)d2.72(42.87%)	0.000159431	1.295377813 Hartree
41	RY*(7)C1 s(47.62%)p0.04(1.94%)d1.06(50.44%)	0.000075960	2.413691194 Hartree
42	RY*(8)C1 s(1.33%)p1.28(1.70%)d72.76(96.96%)	0.000044788	2.198814941 Hartree
43	RY*(9)C1 s(85.15%)p0.03(2.36%)d0.15(12.49%)	0.000006288	3.421614482 Hartree
44	RY*(10)C1 s(5.46%)p0.09(0.47%)d17.24(94.07%)	0.000007513	2.062831627 Hartree
45	RY*(1)C2 s(2.45%)p38.85(95.33%)d0.90(2.22%)	0.008575188	0.698991617 Hartree
46	RY*(2)C2 s(0.36%)p99.99(81.27%)d51.19(18.37%)	0.005808689	0.943674001 Hartree
47	RY*(3)C2 s(0.42%)p99.99(61.82%)d89.30(37.76%)	0.003958092	1.182573406 Hartree
48	RY*(4)C2 s(33.16%)p0.38(12.54%)d1.64(54.31%)	0.001967861	1.635745960 Hartree
49	RY*(5)C2 s(21.23%)p0.77(16.34%)d2.94(62.43%)	0.000949075	1.627542957 Hartree
50	RY*(6)C2 s(3.43%)p4.06(13.92%)d24.11(82.65%)	0.000335906	2.072234546 Hartree
51	RY*(7)C2 s(39.87%)p0.08(3.21%)d1.43(56.93%)	0.000145084	2.877443815 Hartree
52	RY*(8)C2 s(41.12%)p0.18(7.60%)d1.25(51.28%)	0.000093069	1.674734506 Hartree
53	RY*(9)C2 s(56.03%)p0.12(6.93%)d0.66(37.04%)	0.000006040	3.149935875 Hartree
54	RY*(10)C2 s(2.02%)p0.64(1.29%)d47.85(96.69%)	0.000007725	2.115150742 Hartree
55	RY*(1)C3 s(19.17%)p2.64(50.71%)d1.57(30.12%)	0.003033283	1.301576591 Hartree
56	RY*(2)C3 s(15.40%)p5.15(79.26%)d0.35(5.34%)	0.002296530	0.777048279 Hartree
57	RY*(3)C3 s(0.53%)p99.99(78.50%)d39.93(20.97%)	0.000856306	0.900589838 Hartree
58	RY*(4)C3 s(30.71%)p0.57(17.42%)d1.69(51.86%)	0.000527795	1.481547783 Hartree
59	RY*(5)C3 s(28.20%)p0.43(12.19%)d2.11(59.61%)	0.000173333	1.853290346 Hartree
60	RY*(6)C3 s(1.44%)p27.43(39.49%)d41.03(59.07%)	0.000126203	1.542077090 Hartree
61	RY*(7)C3 s(9.36%)p1.17(10.98%)d8.51(79.66%)	0.000056070	1.904991609 Hartree
62	RY*(8)C3 s(3.88%)p1.14(4.43%)d23.66(91.70%)	0.000029398	1.972141954 Hartree
63	RY*(9)C3 s(1.85%)p1.00(1.85%)d51.94(96.30%)	0.000020309	2.224580825 Hartree
64	RY*(10)C3 s(89.60%)p0.06(5.31%)d0.06(5.10%)	0.000006191	3.740850569 Hartree
65	RY*(1)C4 s(13.74%)p5.96(81.94%)d0.31(4.31%)	0.003937306	0.827155404 Hartree
66	RY*(2)C4 s(17.33%)p3.11(53.95%)d1.66(28.72%)	0.002905804	1.148123887 Hartree
67	RY*(3)C4 s(29.86%)p1.08(32.29%)d1.27(37.86%)	0.002117819	1.286485361 Hartree
68	RY*(4)C4 s(2.03%)p39.10(79.50%)d9.08(18.47%)	0.001723374	0.851631407 Hartree
69	RY*(5)C4 s(1.89%)p6.21(11.74%)d45.69(86.37%)	0.001045558	1.899894455 Hartree
70	RY*(6)C4 s(0.18%)p99.99(29.16%)d99.99(70.66%)	0.000654626	1.717131276 Hartree
71	RY*(7)C4 s(17.71%)p0.20(3.48%)d4.45(78.82%)	0.000143092	2.083734664 Hartree
72	RY*(8)C4 s(16.70%)p0.25(4.18%)d4.74(79.11%)	0.000087523	1.785911092 Hartree
73	RY*(9)C4 s(24.34%)p0.05(1.28%)d3.06(74.38%)	0.000027343	2.386480983 Hartree
74	RY*(10)C4 s(76.20%)p0.04(2.86%)d0.27(20.94%)	0.000002023	3.642496126 Hartree
75	RY*(1)O5 s(31.57%)p1.79(56.46%)d0.38(11.97%)	0.001868024	1.300402089 Hartree
76	RY*(2)O5 s(1.12%)p77.02(86.38%)d11.15(12.50%)	0.001063788	1.040368131 Hartree
77	RY*(3)O5 s(38.15%)p1.15(43.77%)d0.47(18.08%)	0.000221024	1.515905777 Hartree
78	RY*(4)O5 s(4.95%)p14.22(70.42%)d4.97(24.63%)	0.000046444	1.266915198 Hartree
79	RY*(5)O5 s(33.66%)p0.64(21.49%)d1.33(44.85%)	0.000023738	2.238353056 Hartree
80	RY*(6)O5 s(6.44%)p1.46(9.37%)d13.07(84.19%)	0.000005398	1.972635668 Hartree
81	RY*(7)O5 s(80.40%)p0.07(5.81%)d0.17(13.78%)	0.000000824	3.081819643 Hartree
82	RY*(8)O5 s(0.58%)p2.94(1.72%)d99.99(97.70%)	0.000001642	1.805050604 Hartree
83	RY*(9)O5 s(0.57%)p5.39(3.07%)d99.99(96.36%)	0.000008768	2.159880892 Hartree
84	RY*(10)O5 s(2.56%)p0.72(1.83%)d37.35(95.61%)	0.000002391	1.952104534 Hartree
85	RY*(1)H6 s(100.00%)	0.001261868	0.632023809 Hartree
86	RY*(1)H7 s(100.00%)	0.001028820	0.545268763 Hartree
87	RY*(1)O8 s(19.99%)p3.87(77.42%)d0.13(2.60%)	0.001053140	1.172147305 Hartree
88	RY*(2)O8 s(13.37%)p5.70(76.16%)d0.78(10.46%)	0.000858826	1.174354221 Hartree
89	RY*(3)O8 s(43.25%)p1.06(45.95%)d0.25(10.80%)	0.000192788	1.562368634 Hartree
90	RY*(4)O8 s(99.57%)p0.00(0.28%)d0.00(0.15%)	0.000004793	3.594679060 Hartree
91	RY*(5)O8 s(12.17%)p7.16(87.11%)d0.06(0.73%)	0.000012490	1.001095990 Hartree
92	RY*(6)O8 s(3.33%)p2.12(7.07%)d26.92(89.60%)	0.000007215	1.951021389 Hartree
93	RY*(7)O8 s(7.84%)p0.20(1.59%)d11.55(90.57%)	0.000005181	1.949736347 Hartree
94	RY*(8)O8 s(0.00%)p1.00(0.45%)d99.99(99.54%)	0.000001620	1.880963959 Hartree
95	RY*(9)O8 s(0.36%)p7.31(2.60%)d99.99(97.04%)	0.000008325	2.128554735 Hartree
96	RY*(10)O8 s(0.08%)p20.05(1.64%)d99.99(98.27%)	0.000002314	1.963930656 Hartree
97	RY*(1)H9 s(100.00%)	0.002053493	0.626141036 Hartree
98	RY*(1)H10 s(100.00%)	0.001669929	0.627183223 Hartree

Natural Bond Orbitals

Display Range		- / 98
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	11139, 11140	1.957102883	-0.595100560 Hartree
2	BD(1)C1-C4	11141, 11142	1.969398370	-0.606153807 Hartree
3	BD(1)C1-H9	11143, 11144	1.982718259	-0.520746897 Hartree
4	BD(1)C1-H10	11145, 11146	1.981544495	-0.518187952 Hartree
5	BD(1)C2-C3	11147, 11148	1.986077799	-0.753977878 Hartree
6	BD(1)C2-O8	11149, 11150	1.984459418	-0.708409628 Hartree
7	BD(2)C2-O8	11151, 11152	1.863255139	-0.312905852 Hartree
8	BD(1)C3-C4	11153, 11154	1.966417567	-0.604665283 Hartree
9	BD(2)C3-C4	11155, 11156	1.728631523	-0.268801689 Hartree
10	BD(1)C3-H7	11157, 11158	1.992502928	-0.561333991 Hartree
11	BD(1)C4-O5	11159, 11160	1.987081722	-0.749121233 Hartree
12	BD(1)O5-H6	11161, 11162	1.978963752	-0.659275654 Hartree
13	CR(1)C1	11163	1.999123446	-10.094493140 Hartree
14	CR(1)C2	11164	1.998372902	-10.168628814 Hartree
15	CR(1)C3	11165	1.998708253	-10.091836808 Hartree
16	CR(1)C4	11166	1.998853633	-10.207347672 Hartree
17	CR(1)O5	11167	1.999840395	-19.042417673 Hartree
18	CR(1)O8	11168	1.999924083	-18.966838273 Hartree
19	LP(1)O5	11169	1.967407305	-0.444733603 Hartree
20	LP(2)O5	11170	1.919547963	-0.626806699 Hartree
21	LP(1)O8	11171	1.988584690	-0.807447800 Hartree
22	LP(2)O8	11172	1.943371286	-0.253942725 Hartree
23	RY*(1)C1	11173	0.002702655	0.961532611 Hartree
24	RY*(2)C1	11174	0.001318795	1.159572995 Hartree
25	RY*(3)C1	11175	0.000614286	1.615271484 Hartree
26	RY*(4)C1	11176	0.000412323	1.726190346 Hartree
27	RY*(5)C1	11177	0.000279760	0.912707196 Hartree
28	RY*(6)C1	11178	0.000159431	1.295377813 Hartree
29	RY*(7)C1	11179	0.000075960	2.413691194 Hartree
30	RY*(8)C1	11180	0.000044788	2.198814941 Hartree
31	RY*(9)C1	11181	0.000006288	3.421614482 Hartree
32	RY*(10)C1	11182	0.000007513	2.062831627 Hartree
33	RY*(1)C2	11183	0.008575188	0.698991617 Hartree
34	RY*(2)C2	11184	0.005808689	0.943674001 Hartree
35	RY*(3)C2	11185	0.003958092	1.182573406 Hartree
36	RY*(4)C2	11186	0.001967861	1.635745960 Hartree
37	RY*(5)C2	11187	0.000949075	1.627542957 Hartree
38	RY*(6)C2	11188	0.000335906	2.072234546 Hartree
39	RY*(7)C2	11189	0.000145084	2.877443815 Hartree
40	RY*(8)C2	11190	0.000093069	1.674734506 Hartree
41	RY*(9)C2	11191	0.000006040	3.149935875 Hartree
42	RY*(10)C2	11192	0.000007725	2.115150742 Hartree
43	RY*(1)C3	11193	0.003033283	1.301576591 Hartree
44	RY*(2)C3	11194	0.002296530	0.777048279 Hartree
45	RY*(3)C3	11195	0.000856306	0.900589838 Hartree
46	RY*(4)C3	11196	0.000527795	1.481547783 Hartree
47	RY*(5)C3	11197	0.000173333	1.853290346 Hartree
48	RY*(6)C3	11198	0.000126203	1.542077090 Hartree
49	RY*(7)C3	11199	0.000056070	1.904991609 Hartree
50	RY*(8)C3	11200	0.000029398	1.972141954 Hartree
51	RY*(9)C3	11201	0.000020309	2.224580825 Hartree
52	RY*(10)C3	11202	0.000006191	3.740850569 Hartree
53	RY*(1)C4	11203	0.003937306	0.827155404 Hartree
54	RY*(2)C4	11204	0.002905804	1.148123887 Hartree
55	RY*(3)C4	11205	0.002117819	1.286485361 Hartree
56	RY*(4)C4	11206	0.001723374	0.851631407 Hartree
57	RY*(5)C4	11207	0.001045558	1.899894455 Hartree
58	RY*(6)C4	11208	0.000654626	1.717131276 Hartree
59	RY*(7)C4	11209	0.000143092	2.083734664 Hartree
60	RY*(8)C4	11210	0.000087523	1.785911092 Hartree
61	RY*(9)C4	11211	0.000027343	2.386480983 Hartree
62	RY*(10)C4	11212	0.000002023	3.642496126 Hartree
63	RY*(1)O5	11213	0.001868024	1.300402089 Hartree
64	RY*(2)O5	11214	0.001063788	1.040368131 Hartree
65	RY*(3)O5	11215	0.000221024	1.515905777 Hartree
66	RY*(4)O5	11216	0.000046444	1.266915198 Hartree
67	RY*(5)O5	11217	0.000023738	2.238353056 Hartree
68	RY*(6)O5	11218	0.000005398	1.972635668 Hartree
69	RY*(7)O5	11219	0.000000824	3.081819643 Hartree
70	RY*(8)O5	11220	0.000001642	1.805050604 Hartree
71	RY*(9)O5	11221	0.000008768	2.159880892 Hartree
72	RY*(10)O5	11222	0.000002391	1.952104534 Hartree
73	RY*(1)H6	11223	0.001261868	0.632023809 Hartree
74	RY*(1)H7	11224	0.001028820	0.545268763 Hartree
75	RY*(1)O8	11225	0.001053140	1.172147305 Hartree
76	RY*(2)O8	11226	0.000858826	1.174354221 Hartree
77	RY*(3)O8	11227	0.000192788	1.562368634 Hartree
78	RY*(4)O8	11228	0.000004793	3.594679060 Hartree
79	RY*(5)O8	11229	0.000012490	1.001095990 Hartree
80	RY*(6)O8	11230	0.000007215	1.951021389 Hartree
81	RY*(7)O8	11231	0.000005181	1.949736347 Hartree
82	RY*(8)O8	11232	0.000001620	1.880963959 Hartree
83	RY*(9)O8	11233	0.000008325	2.128554735 Hartree
84	RY*(10)O8	11234	0.000002314	1.963930656 Hartree
85	RY*(1)H9	11235	0.002053493	0.626141036 Hartree
86	RY*(1)H10	11236	0.001669929	0.627183223 Hartree
87	BD*(1)C1-C2		0.032897517	0.329341382 Hartree
88	BD*(1)C1-C4		0.026108330	0.320277197 Hartree
89	BD*(1)C1-H9		0.019093862	0.413623958 Hartree
90	BD*(1)C1-H10		0.018848564	0.418777883 Hartree
91	BD*(1)C2-C3		0.017053082	0.586072191 Hartree
92	BD*(1)C2-O8		0.058689357	0.213805887 Hartree
93	BD*(2)C2-O8		0.247192059	-0.094203395 Hartree
94	BD*(1)C3-C4		0.024744617	0.349790335 Hartree
95	BD*(2)C3-C4		0.222728744	-0.053195924 Hartree
96	BD*(1)C3-H7		0.024923589	0.436014622 Hartree
97	BD*(1)C4-O5		0.047508001	0.150964480 Hartree
98	BD*(1)O5-H6		0.009683204	0.262730627 Hartree

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