WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit
Stoichiometry	C2H2O2
Symmetry	C2H
Basis	6-311+G(2d,p)
RB3LYP Energy	-227.899579588 Hartree
Dipole Moment	0.0000 Debye
Server	batch (126956)
CPU time	36.6 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.191740
2	C	0.191740
3	O	-0.310822
4	H	0.119082
5	O	-0.310822
6	H	0.119082

Molecular Orbitals

Display Range		- / 120
Orbital	Symmetry	Occupancy	Energy	Actions
1	AG	2	-19.17485 Hartree
2	BU	2	-19.17485 Hartree
3	AG	2	-10.29800 Hartree
4	BU	2	-10.29776 Hartree
5	AG	2	-1.10805 Hartree
6	BU	2	-1.09479 Hartree
7	AG	2	-0.72203 Hartree
8	BU	2	-0.61424 Hartree
9	AG	2	-0.51670 Hartree
10	BU	2	-0.50772 Hartree
11	AG	2	-0.47500 Hartree
12	AU	2	-0.46517 Hartree
13	BG	2	-0.41418 Hartree
14	BU	2	-0.34532 Hartree
15	AG	2	-0.28385 Hartree
16	AU	0	-0.12868 Hartree
17	BG	0	-0.00882 Hartree
18	AG	0	0.01177 Hartree
19	BU	0	0.01571 Hartree
20	BU	0	0.03507 Hartree
21	AU	0	0.04945 Hartree
22	AG	0	0.06549 Hartree
23	AG	0	0.08696 Hartree
24	BG	0	0.09130 Hartree
25	BU	0	0.14137 Hartree
26	AG	0	0.14630 Hartree
27	BU	0	0.15201 Hartree
28	BU	0	0.18091 Hartree
29	BG	0	0.19775 Hartree
30	AG	0	0.21059 Hartree
31	BU	0	0.22538 Hartree
32	AU	0	0.24557 Hartree
33	BU	0	0.24746 Hartree
34	AG	0	0.27800 Hartree
35	AG	0	0.29343 Hartree
36	BU	0	0.30068 Hartree
37	BU	0	0.39085 Hartree
38	AG	0	0.39770 Hartree
39	BU	0	0.45913 Hartree
40	AU	0	0.48986 Hartree
41	BG	0	0.50683 Hartree
42	AG	0	0.51940 Hartree
43	BU	0	0.56945 Hartree
44	AU	0	0.60051 Hartree
45	BU	0	0.60953 Hartree
46	AG	0	0.61142 Hartree
47	BG	0	0.66321 Hartree
48	AG	0	0.69918 Hartree
49	AG	0	0.74996 Hartree
50	BU	0	0.78703 Hartree
51	AU	0	0.88476 Hartree
52	AG	0	0.90919 Hartree
53	AG	0	0.98296 Hartree
54	BG	0	0.99365 Hartree
55	BU	0	1.00791 Hartree
56	AU	0	1.06243 Hartree
57	BU	0	1.06714 Hartree
58	AG	0	1.08112 Hartree
59	BG	0	1.08684 Hartree
60	BU	0	1.09415 Hartree
61	AG	0	1.17943 Hartree
62	BU	0	1.27281 Hartree
63	AG	0	1.36327 Hartree
64	BU	0	1.42929 Hartree
65	AU	0	1.46952 Hartree
66	BU	0	1.47431 Hartree
67	BG	0	1.49311 Hartree
68	AG	0	1.55515 Hartree
69	BU	0	1.59596 Hartree
70	AG	0	1.70847 Hartree
71	AU	0	1.80320 Hartree
72	BG	0	1.83179 Hartree
73	BG	0	1.89048 Hartree
74	BU	0	1.90067 Hartree
75	AG	0	2.02896 Hartree
76	AU	0	2.16386 Hartree
77	BU	0	2.17834 Hartree
78	AG	0	2.39015 Hartree
79	BU	0	2.43326 Hartree
80	AG	0	2.47747 Hartree
81	BU	0	2.52436 Hartree
82	AG	0	2.65601 Hartree
83	AU	0	2.66656 Hartree
84	BU	0	2.68639 Hartree
85	BG	0	2.77317 Hartree
86	AG	0	2.87798 Hartree
87	AG	0	2.96176 Hartree
88	AU	0	3.18471 Hartree
89	AG	0	3.24153 Hartree
90	BG	0	3.24631 Hartree
91	BU	0	3.29982 Hartree
92	AG	0	3.30060 Hartree
93	AU	0	3.32180 Hartree
94	BG	0	3.37244 Hartree
95	BU	0	3.48788 Hartree
96	AG	0	3.55599 Hartree
97	BU	0	3.65211 Hartree
98	BU	0	3.91134 Hartree
99	AG	0	3.91287 Hartree
100	BU	0	4.28458 Hartree
101	AU	0	4.97423 Hartree
102	BG	0	4.97925 Hartree
103	BU	0	5.09786 Hartree
104	AG	0	5.16047 Hartree
105	AG	0	5.90676 Hartree
106	BU	0	5.96696 Hartree
107	AU	0	6.71527 Hartree
108	BG	0	6.75613 Hartree
109	BU	0	6.77060 Hartree
110	AG	0	6.80939 Hartree
111	BG	0	6.92685 Hartree
112	AU	0	6.97723 Hartree
113	BU	0	7.11662 Hartree
114	BU	0	7.15121 Hartree
115	AG	0	7.15976 Hartree
116	AG	0	7.21592 Hartree
117	BU	0	23.90152 Hartree
118	AG	0	24.01857 Hartree
119	BU	0	49.88643 Hartree
120	AG	0	49.92312 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	0.34888
2	C	0.34888
3	O	-0.47627
4	H	0.12739
5	O	-0.47627
6	H	0.12739

Natural Atomic Orbitals

Display Range		- / 120
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999986546	-10.297778338 Hartree
2	C1 Val(2s)	0.998260580	-0.214325563 Hartree
3	C1 Ryd(3s)	0.011305535	0.638217974 Hartree
4	C1 Ryd(4s)	0.000097738	2.450097785 Hartree
5	C1 Ryd(5s)	0.000025318	16.866333544 Hartree
6	C1 Val(2p)	1.046088438	-0.094172179 Hartree
7	C1 Ryd(3p)	0.003360773	1.142165103 Hartree
8	C1 Ryd(4p)	0.000106673	1.873447315 Hartree
9	C1 Ryd(5p)	0.000036321	1.925813176 Hartree
10	C1 Val(2p)	0.869896043	-0.050001372 Hartree
11	C1 Ryd(3p)	0.010029818	1.017146276 Hartree
12	C1 Ryd(4p)	0.000152236	1.964599356 Hartree
13	C1 Ryd(5p)	0.000046259	4.324657962 Hartree
14	C1 Val(2p)	0.703798541	-0.168133591 Hartree
15	C1 Ryd(3p)	0.000695369	0.810634213 Hartree
16	C1 Ryd(4p)	0.000097182	1.181000691 Hartree
17	C1 Ryd(5p)	0.000000101	1.328665297 Hartree
18	C1 Ryd(3d)	0.002175680	2.572818936 Hartree
19	C1 Ryd(4d)	0.000389335	2.898004161 Hartree
20	C1 Ryd(3d)	0.000481100	2.171846950 Hartree
21	C1 Ryd(4d)	0.000010080	1.994755203 Hartree
22	C1 Ryd(3d)	0.000844832	2.195668555 Hartree
23	C1 Ryd(4d)	0.000044600	2.149010899 Hartree
24	C1 Ryd(3d)	0.002401685	2.491700270 Hartree
25	C1 Ryd(4d)	0.000289595	2.964884223 Hartree
26	C1 Ryd(3d)	0.000447517	2.426202970 Hartree
27	C1 Ryd(4d)	0.000052238	2.480551351 Hartree
28	C2 Cor(1s)	1.999986546	-10.297778338 Hartree
29	C2 Val(2s)	0.998260580	-0.214325563 Hartree
30	C2 Ryd(3s)	0.011305535	0.638217974 Hartree
31	C2 Ryd(4s)	0.000097738	2.450097769 Hartree
32	C2 Ryd(5s)	0.000025318	16.866333560 Hartree
33	C2 Val(2p)	1.046088438	-0.094172179 Hartree
34	C2 Ryd(3p)	0.003360773	1.142165103 Hartree
35	C2 Ryd(4p)	0.000106673	1.873447317 Hartree
36	C2 Ryd(5p)	0.000036321	1.925813175 Hartree
37	C2 Val(2p)	0.869896043	-0.050001372 Hartree
38	C2 Ryd(3p)	0.010029818	1.017146276 Hartree
39	C2 Ryd(4p)	0.000152236	1.964599355 Hartree
40	C2 Ryd(5p)	0.000046259	4.324657962 Hartree
41	C2 Val(2p)	0.703798541	-0.168133591 Hartree
42	C2 Ryd(3p)	0.000695369	0.810634213 Hartree
43	C2 Ryd(4p)	0.000097182	1.181000692 Hartree
44	C2 Ryd(5p)	0.000000101	1.328665295 Hartree
45	C2 Ryd(3d)	0.002175680	2.572818936 Hartree
46	C2 Ryd(4d)	0.000389335	2.898004161 Hartree
47	C2 Ryd(3d)	0.000481100	2.171846950 Hartree
48	C2 Ryd(4d)	0.000010080	1.994755203 Hartree
49	C2 Ryd(3d)	0.000844832	2.195668555 Hartree
50	C2 Ryd(4d)	0.000044600	2.149010899 Hartree
51	C2 Ryd(3d)	0.002401685	2.491700270 Hartree
52	C2 Ryd(4d)	0.000289595	2.964884223 Hartree
53	C2 Ryd(3d)	0.000447517	2.426202970 Hartree
54	C2 Ryd(4d)	0.000052238	2.480551351 Hartree
55	O3 Cor(1s)	1.999995779	-19.174101257 Hartree
56	O3 Val(2s)	1.709701630	-0.728934131 Hartree
57	O3 Ryd(3s)	0.000763946	2.055727363 Hartree
58	O3 Ryd(4s)	0.000044187	1.523721016 Hartree
59	O3 Ryd(5s)	0.000000111	48.323271387 Hartree
60	O3 Val(2p)	1.781369573	-0.318334398 Hartree
61	O3 Ryd(3p)	0.003385998	0.554132376 Hartree
62	O3 Ryd(4p)	0.000109022	1.376067965 Hartree
63	O3 Ryd(5p)	0.000011974	4.851312491 Hartree
64	O3 Val(2p)	1.671310186	-0.323298484 Hartree
65	O3 Ryd(3p)	0.002188123	0.606488520 Hartree
66	O3 Ryd(4p)	0.000219383	1.456538684 Hartree
67	O3 Ryd(5p)	0.000022756	5.144360532 Hartree
68	O3 Val(2p)	1.288993895	-0.298972760 Hartree
69	O3 Ryd(3p)	0.000430749	0.437178823 Hartree
70	O3 Ryd(4p)	0.000016407	1.280466019 Hartree
71	O3 Ryd(5p)	0.000015496	4.491325922 Hartree
72	O3 Ryd(3d)	0.006160637	2.049054102 Hartree
73	O3 Ryd(4d)	0.000017960	7.002209215 Hartree
74	O3 Ryd(3d)	0.001205503	1.626506732 Hartree
75	O3 Ryd(4d)	0.000001587	6.746855272 Hartree
76	O3 Ryd(3d)	0.003314883	1.704214148 Hartree
77	O3 Ryd(4d)	0.000001204	6.847369027 Hartree
78	O3 Ryd(3d)	0.004958395	1.944501983 Hartree
79	O3 Ryd(4d)	0.000058960	7.065039843 Hartree
80	O3 Ryd(3d)	0.001969828	1.776401882 Hartree
81	O3 Ryd(4d)	0.000002108	6.837183248 Hartree
82	H4 Val(1s)	0.868086251	-0.044586659 Hartree
83	H4 Ryd(2s)	0.003235450	0.405999285 Hartree
84	H4 Ryd(3s)	0.000100033	2.266521732 Hartree
85	H4 Ryd(2p)	0.001049912	2.486307090 Hartree
86	H4 Ryd(2p)	0.000089471	2.054093081 Hartree
87	H4 Ryd(2p)	0.000048472	1.702227382 Hartree
88	O5 Cor(1s)	1.999995779	-19.174101257 Hartree
89	O5 Val(2s)	1.709701630	-0.728934131 Hartree
90	O5 Ryd(3s)	0.000763946	2.055727362 Hartree
91	O5 Ryd(4s)	0.000044187	1.523721006 Hartree
92	O5 Ryd(5s)	0.000000111	48.323271398 Hartree
93	O5 Val(2p)	1.781369573	-0.318334398 Hartree
94	O5 Ryd(3p)	0.003385998	0.554132376 Hartree
95	O5 Ryd(4p)	0.000109022	1.376067965 Hartree
96	O5 Ryd(5p)	0.000011974	4.851312491 Hartree
97	O5 Val(2p)	1.671310186	-0.323298484 Hartree
98	O5 Ryd(3p)	0.002188123	0.606488520 Hartree
99	O5 Ryd(4p)	0.000219383	1.456538684 Hartree
100	O5 Ryd(5p)	0.000022756	5.144360532 Hartree
101	O5 Val(2p)	1.288993895	-0.298972760 Hartree
102	O5 Ryd(3p)	0.000430749	0.437178823 Hartree
103	O5 Ryd(4p)	0.000016407	1.280466019 Hartree
104	O5 Ryd(5p)	0.000015496	4.491325922 Hartree
105	O5 Ryd(3d)	0.006160637	2.049054102 Hartree
106	O5 Ryd(4d)	0.000017960	7.002209215 Hartree
107	O5 Ryd(3d)	0.001205503	1.626506732 Hartree
108	O5 Ryd(4d)	0.000001587	6.746855272 Hartree
109	O5 Ryd(3d)	0.003314883	1.704214148 Hartree
110	O5 Ryd(4d)	0.000001204	6.847369027 Hartree
111	O5 Ryd(3d)	0.004958395	1.944501983 Hartree
112	O5 Ryd(4d)	0.000058960	7.065039843 Hartree
113	O5 Ryd(3d)	0.001969828	1.776401882 Hartree
114	O5 Ryd(4d)	0.000002108	6.837183248 Hartree
115	H6 Val(1s)	0.868086251	-0.044586659 Hartree
116	H6 Ryd(2s)	0.003235450	0.405999285 Hartree
117	H6 Ryd(3s)	0.000100033	2.266521732 Hartree
118	H6 Ryd(2p)	0.001049912	2.486307090 Hartree
119	H6 Ryd(2p)	0.000089471	2.054093081 Hartree
120	H6 Ryd(2p)	0.000048472	1.702227382 Hartree

Natural Hybrid Orbitals

Display Range		- / 120
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999986546	-10.297778338 Hartree
2	CR(1)C2 s(100.00%)	1.999986546	-10.297778338 Hartree
3	CR(1)O3 s(100.00%)	1.999995779	-19.174101257 Hartree
4	CR(1)O5 s(100.00%)	1.999995779	-19.174101257 Hartree
5	LP(1)O3 s(59.22%)p0.69(40.70%)d0.00(0.09%)	1.986890526	-0.616224531 Hartree
6	LP(2)O3 s(0.03%)p99.99(99.71%)d7.78(0.25%)	1.881210934	-0.319482872 Hartree
7	LP(1)O5 s(59.22%)p0.69(40.70%)d0.00(0.09%)	1.986890526	-0.616224531 Hartree
8	LP(2)O5 s(0.03%)p99.99(99.71%)d7.78(0.25%)	1.881210934	-0.319482872 Hartree
9	BD(1)C1(C2) 1s(33.77%)p1.96(66.11%)d0.00(0.12%)	1.047665307	-0.157511759 Hartree
10	BD(1)C2(C1) 2s(33.77%)p1.96(66.11%)d0.00(0.12%)	1.047665307	-0.157511759 Hartree
11	BD(1)C1(O5) 1s(33.46%)p1.98(66.38%)d0.00(0.16%)	0.692755931	0.046838849 Hartree
12	BD(1)O5(C1) 5s(40.73%)p1.44(58.77%)d0.01(0.50%)	1.308988057	-0.433113272 Hartree
13	BD(2)C1(O5) 1s(0.00%)p1.00(99.84%)d0.00(0.16%)	0.705511590	-0.168706648 Hartree
14	BD(2)O5(C1) 5s(0.00%)p1.00(99.65%)d0.00(0.35%)	1.293823503	-0.300898240 Hartree
15	BD(1)C1(H6) 1s(33.26%)p2.00(66.65%)d0.00(0.09%)	1.187476194	-0.204400081 Hartree
16	BD(1)H6(C1) 6s(99.91%)p0.00(0.09%)	0.868843324	-0.039141640 Hartree
17	BD(1)C2(O3) 2s(33.46%)p1.98(66.38%)d0.00(0.16%)	0.692755931	0.046838849 Hartree
18	BD(1)O3(C2) 3s(40.73%)p1.44(58.77%)d0.01(0.50%)	1.308988057	-0.433113272 Hartree
19	BD(2)C2(O3) 2s(0.00%)p1.00(99.84%)d0.00(0.16%)	0.705511590	-0.168706648 Hartree
20	BD(2)O3(C2) 3s(0.00%)p1.00(99.65%)d0.00(0.35%)	1.293823503	-0.300898240 Hartree
21	BD(1)C2(H4) 2s(33.26%)p2.00(66.65%)d0.00(0.09%)	1.187476194	-0.204400081 Hartree
22	BD(1)H4(C2) 4s(99.91%)p0.00(0.09%)	0.868843324	-0.039141640 Hartree
23	RY(1)C1 s(31.27%)p2.20(68.68%)d0.00(0.05%)	0.011364353	0.905910431 Hartree
24	RY(2)C1 s(29.86%)p0.65(19.46%)d1.70(50.68%)	0.003680247	1.804452769 Hartree
25	RY(3)C1 s(29.08%)p0.78(22.77%)d1.66(48.15%)	0.001366931	1.672364058 Hartree
26	RY(4)C1 s(6.31%)p2.25(14.20%)d12.59(79.48%)	0.000599321	2.185324363 Hartree
27	RY(5)C1 s(0.00%)p1.00(1.50%)d65.88(98.50%)	0.000460213	1.535908223 Hartree
28	RY(6)C1 s(16.46%)p3.18(52.39%)d1.89(31.15%)	0.000151689	1.769156413 Hartree
29	RY(7)C1 s(24.24%)p2.82(68.25%)d0.31(7.51%)	0.000097676	2.359431082 Hartree
30	RY(8)C1 s(0.92%)p43.51(40.10%)d63.99(58.97%)	0.000002555	2.648615052 Hartree
31	RY(9)C1 s(20.40%)p2.41(49.09%)d1.50(30.51%)	0.000000000	2.537388994 Hartree
32	RY(10)C1 s(19.17%)p1.39(26.68%)d2.82(54.15%)	0.000000093	5.771913898 Hartree
33	RY(11)C1 s(0.00%)p1.00(98.72%)d0.01(1.28%)	0.000000000	0.828636241 Hartree
34	RY(12)C1 s(0.00%)p1.00(99.85%)d0.00(0.15%)	0.000000000	1.190864172 Hartree
35	RY(13)C1 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.000000000	1.330503968 Hartree
36	RY(14)C1 s(19.77%)p1.59(31.43%)d2.47(48.80%)	0.000000000	4.274878144 Hartree
37	RY(15)C1 s(9.58%)p6.26(60.00%)d3.18(30.42%)	0.000000627	4.228480494 Hartree
38	RY(16)C1 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000000000	2.129078472 Hartree
39	RY(17)C1 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000000	2.025468937 Hartree
40	RY(18)C1 s(18.66%)p1.74(32.52%)d2.62(48.82%)	0.000000000	1.878040897 Hartree
41	RY(19)C1 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000000000	2.791694850 Hartree
42	RY(20)C1 s(20.05%)p2.76(55.41%)d1.22(24.55%)	0.000000000	7.066857555 Hartree
43	RY(21)C1 s(52.76%)p0.68(35.71%)d0.22(11.53%)	0.000000000	6.844785278 Hartree
44	RY(22)C1 s(0.98%)p24.73(24.16%)d76.62(74.86%)	0.000000858	2.045614851 Hartree
45	RY(1)C2 s(31.27%)p2.20(68.68%)d0.00(0.05%)	0.011364353	0.905910431 Hartree
46	RY(2)C2 s(29.86%)p0.65(19.46%)d1.70(50.68%)	0.003680247	1.804452769 Hartree
47	RY(3)C2 s(29.08%)p0.78(22.77%)d1.66(48.15%)	0.001366931	1.672364058 Hartree
48	RY(4)C2 s(6.31%)p2.25(14.20%)d12.59(79.48%)	0.000599321	2.185324363 Hartree
49	RY(5)C2 s(0.00%)p1.00(1.50%)d65.88(98.50%)	0.000460213	1.535908223 Hartree
50	RY(6)C2 s(16.46%)p3.18(52.39%)d1.89(31.15%)	0.000151689	1.769156412 Hartree
51	RY(7)C2 s(24.24%)p2.82(68.25%)d0.31(7.51%)	0.000097676	2.359431087 Hartree
52	RY(8)C2 s(0.92%)p43.51(40.10%)d63.99(58.97%)	0.000002555	2.648615146 Hartree
53	RY(9)C2 s(11.26%)p4.64(52.26%)d3.24(36.47%)	0.000000000	2.555844798 Hartree
54	RY(10)C2 s(19.17%)p1.39(26.68%)d2.82(54.15%)	0.000000093	5.771904971 Hartree
55	RY(11)C2 s(0.00%)p1.00(98.72%)d0.01(1.28%)	0.000000000	0.828636241 Hartree
56	RY(12)C2 s(0.00%)p1.00(99.85%)d0.00(0.15%)	0.000000000	1.190864174 Hartree
57	RY(13)C2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.000000000	1.330503966 Hartree
58	RY(14)C2 s(14.69%)p2.77(40.63%)d3.04(44.68%)	0.000000000	1.808186224 Hartree
59	RY(15)C2 s(9.58%)p6.26(60.00%)d3.18(30.42%)	0.000000627	4.228481765 Hartree
60	RY(16)C2 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000000000	2.129078472 Hartree
61	RY(17)C2 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000000000	2.025468937 Hartree
62	RY(18)C2 s(30.59%)p0.88(26.88%)d1.39(42.53%)	0.000000000	5.155112822 Hartree
63	RY(19)C2 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000000000	2.791694850 Hartree
64	RY(20)C2 s(10.10%)p6.04(61.00%)d2.86(28.91%)	0.000000000	4.720304215 Hartree
65	RY(21)C2 s(65.00%)p0.36(23.39%)d0.18(11.61%)	0.000000000	8.362510573 Hartree
66	RY(22)C2 s(0.98%)p24.73(24.16%)d76.62(74.86%)	0.000000858	2.045614647 Hartree
67	RY(1)O3 s(1.13%)p85.70(97.22%)d1.45(1.65%)	0.004720451	0.665565321 Hartree
68	RY(2)O3 s(14.72%)p5.65(83.19%)d0.14(2.09%)	0.000324299	1.042394063 Hartree
69	RY(3)O3 s(0.00%)p1.00(93.09%)d0.07(6.91%)	0.000156222	0.601234214 Hartree
70	RY(4)O3 s(34.25%)p0.59(20.04%)d1.33(45.72%)	0.000100770	1.798782112 Hartree
71	RY(5)O3 s(7.65%)p6.82(52.13%)d5.26(40.23%)	0.000042029	2.028974653 Hartree
72	RY(6)O3 s(9.17%)p4.22(38.69%)d5.69(52.14%)	0.000011541	1.858246865 Hartree
73	RY(7)O3 s(15.16%)p5.03(76.17%)d0.57(8.67%)	0.000003228	2.143863143 Hartree
74	RY(8)O3 s(57.52%)p0.54(31.09%)d0.20(11.39%)	0.000002089	2.864608765 Hartree
75	RY(9)O3 s(37.09%)p1.45(53.69%)d0.25(9.21%)	0.000000000	8.526596273 Hartree
76	RY(10)O3 s(78.59%)p0.17(13.33%)d0.10(8.08%)	0.000000000	38.650153273 Hartree
77	RY(11)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.276935258 Hartree
78	RY(12)O3 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.000000000	4.467981245 Hartree
79	RY(13)O3 s(21.52%)p0.99(21.22%)d2.66(57.27%)	0.000000796	2.524066741 Hartree
80	RY(14)O3 s(1.07%)p5.78(6.20%)d86.33(92.72%)	0.000000000	6.491457513 Hartree
81	RY(15)O3 s(0.00%)p1.00(4.85%)d19.60(95.15%)	0.000000000	1.548992461 Hartree
82	RY(16)O3 s(0.00%)p1.00(0.66%)d99.99(99.34%)	0.000000000	6.719087765 Hartree
83	RY(17)O3 s(0.00%)p1.00(1.29%)d76.55(98.71%)	0.000000000	1.718630103 Hartree
84	RY(18)O3 s(0.00%)p1.00(0.48%)d99.99(99.52%)	0.000000000	6.802980376 Hartree
85	RY(19)O3 s(16.92%)p1.96(33.07%)d2.96(50.01%)	0.000000009	6.603184406 Hartree
86	RY(20)O3 s(1.84%)p2.08(3.84%)d51.18(94.32%)	0.000000000	6.587933631 Hartree
87	RY(21)O3 s(2.50%)p27.25(68.03%)d11.80(29.47%)	0.000000049	4.264098026 Hartree
88	RY(22)O3 s(0.89%)p3.28(2.91%)d99.99(96.20%)	0.000000000	6.514339484 Hartree
89	RY(1)H4 s(98.93%)p0.01(1.07%)	0.003385893	0.424338990 Hartree
90	RY(2)H4 s(23.67%)p3.22(76.33%)	0.000216993	2.607592226 Hartree
91	RY(3)H4 s(63.73%)p0.57(36.27%)	0.000069277	2.089035586 Hartree
92	RY(4)H4 s(0.00%)p1.00(100.00%)	0.000048472	1.702227382 Hartree
93	RY(5)H4 s(13.76%)p6.27(86.24%)	0.000045630	2.086509366 Hartree
94	RY(1)O5 s(1.13%)p85.70(97.22%)d1.45(1.65%)	0.004720451	0.665565321 Hartree
95	RY(2)O5 s(14.72%)p5.65(83.19%)d0.14(2.09%)	0.000324299	1.042394063 Hartree
96	RY(3)O5 s(0.00%)p1.00(93.09%)d0.07(6.91%)	0.000156222	0.601234214 Hartree
97	RY(4)O5 s(34.25%)p0.59(20.04%)d1.33(45.72%)	0.000100770	1.798782112 Hartree
98	RY(5)O5 s(7.65%)p6.82(52.13%)d5.26(40.23%)	0.000042029	2.028974652 Hartree
99	RY(6)O5 s(9.17%)p4.22(38.69%)d5.69(52.14%)	0.000011541	1.858246862 Hartree
100	RY(7)O5 s(15.16%)p5.03(76.17%)d0.57(8.67%)	0.000003228	2.143862950 Hartree
101	RY(8)O5 s(57.52%)p0.54(31.09%)d0.20(11.39%)	0.000002089	2.864608629 Hartree
102	RY(9)O5 s(31.86%)p1.54(49.22%)d0.59(18.92%)	0.000000000	7.087944516 Hartree
103	RY(10)O5 s(80.73%)p0.14(11.21%)d0.10(8.06%)	0.000000000	39.915890067 Hartree
104	RY(11)O5 s(0.00%)p1.00(100.00%)d0.00(0.00%)	0.000000000	1.276935258 Hartree
105	RY(12)O5 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.000000000	4.467981245 Hartree
106	RY(13)O5 s(21.52%)p0.99(21.22%)d2.66(57.27%)	0.000000796	2.524066653 Hartree
107	RY(14)O5 s(2.19%)p4.38(9.56%)d40.37(88.25%)	0.000000000	6.518256405 Hartree
108	RY(15)O5 s(0.00%)p1.00(4.85%)d19.60(95.15%)	0.000000000	1.548992461 Hartree
109	RY(16)O5 s(0.00%)p1.00(0.66%)d99.99(99.34%)	0.000000000	6.719087765 Hartree
110	RY(17)O5 s(0.00%)p1.00(1.29%)d76.55(98.71%)	0.000000000	1.718630103 Hartree
111	RY(18)O5 s(0.00%)p1.00(0.48%)d99.99(99.52%)	0.000000000	6.802980376 Hartree
112	RY(19)O5 s(16.92%)p1.96(33.07%)d2.96(50.01%)	0.000000009	6.603233540 Hartree
113	RY(20)O5 s(3.83%)p1.85(7.07%)d23.29(89.10%)	0.000000000	6.734002408 Hartree
114	RY(21)O5 s(2.50%)p27.25(68.03%)d11.80(29.47%)	0.000000049	4.264096921 Hartree
115	RY(22)O5 s(0.89%)p3.28(2.91%)d99.99(96.20%)	0.000000000	6.514339171 Hartree
116	RY(1)H6 s(98.93%)p0.01(1.07%)	0.003385893	0.424338990 Hartree
117	RY(2)H6 s(23.67%)p3.22(76.33%)	0.000216993	2.607592226 Hartree
118	RY(3)H6 s(63.73%)p0.57(36.27%)	0.000069277	2.089035586 Hartree
119	RY(4)H6 s(0.00%)p1.00(100.00%)	0.000048472	1.702227382 Hartree
120	RY(5)H6 s(13.76%)p6.27(86.24%)	0.000045630	2.086509366 Hartree

Natural Bond Orbitals

Display Range		- / 120
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	1	1.999986546	-10.297778338 Hartree
2	CR(1)C2	2	1.999986546	-10.297778338 Hartree
3	CR(1)O3	3	1.999995779	-19.174101257 Hartree
4	CR(1)O5	4	1.999995779	-19.174101257 Hartree
5	LP(1)O3	5	1.986890526	-0.616224531 Hartree
6	LP(2)O3	6	1.881210934	-0.319482872 Hartree
7	LP(1)O5	7	1.986890526	-0.616224531 Hartree
8	LP(2)O5	8	1.881210934	-0.319482872 Hartree
9	BD(1)C1-C2	9, 10	1.989467033	-0.631687889 Hartree
10	BD(1)C1-O5	11, 12	1.997839644	-0.970465434 Hartree
11	BD(2)C1-O5	13, 14	1.969846668	-0.433534875 Hartree
12	BD(1)C1-H6	15, 16	1.989520028	-0.554791215 Hartree
13	BD(1)C2-O3	17, 18	1.997839644	-0.970465434 Hartree
14	BD(2)C2-O3	19, 20	1.969846668	-0.433534875 Hartree
15	BD(1)C2-H4	21, 22	1.989520028	-0.554791215 Hartree
16	BD*(1)C1-C2		0.105863581	0.316664371 Hartree
17	BD*(1)C1-O5		0.003904343	0.584191011 Hartree
18	BD*(2)C1-O5		0.029488424	-0.036070013 Hartree
19	BD*(1)C1-H6		0.066799490	0.311249494 Hartree
20	BD*(1)C2-O3		0.003904343	0.584191011 Hartree
21	BD*(2)C2-O3		0.029488424	-0.036070013 Hartree
22	BD*(1)C2-H4		0.066799490	0.311249494 Hartree
23	RY(1)C1	23	0.011364353	0.905910431 Hartree
24	RY(2)C1	24	0.003680247	1.804452769 Hartree
25	RY(3)C1	25	0.001366931	1.672364058 Hartree
26	RY(4)C1	26	0.000599321	2.185324363 Hartree
27	RY(5)C1	27	0.000460213	1.535908223 Hartree
28	RY(6)C1	28	0.000151689	1.769156413 Hartree
29	RY(7)C1	29	0.000097676	2.359431082 Hartree
30	RY(8)C1	30	0.000002555	2.648615052 Hartree
31	RY(9)C1	31	0.000000000	2.537388994 Hartree
32	RY(10)C1	32	0.000000093	5.771913898 Hartree
33	RY(11)C1	33	0.000000000	0.828636241 Hartree
34	RY(12)C1	34	0.000000000	1.190864172 Hartree
35	RY(13)C1	35	0.000000000	1.330503968 Hartree
36	RY(14)C1	36	0.000000000	4.274878144 Hartree
37	RY(15)C1	37	0.000000627	4.228480494 Hartree
38	RY(16)C1	38	0.000000000	2.129078472 Hartree
39	RY(17)C1	39	0.000000000	2.025468937 Hartree
40	RY(18)C1	40	0.000000000	1.878040897 Hartree
41	RY(19)C1	41	0.000000000	2.791694850 Hartree
42	RY(20)C1	42	0.000000000	7.066857555 Hartree
43	RY(21)C1	43	0.000000000	6.844785278 Hartree
44	RY(22)C1	44	0.000000858	2.045614851 Hartree
45	RY(1)C2	45	0.011364353	0.905910431 Hartree
46	RY(2)C2	46	0.003680247	1.804452769 Hartree
47	RY(3)C2	47	0.001366931	1.672364058 Hartree
48	RY(4)C2	48	0.000599321	2.185324363 Hartree
49	RY(5)C2	49	0.000460213	1.535908223 Hartree
50	RY(6)C2	50	0.000151689	1.769156412 Hartree
51	RY(7)C2	51	0.000097676	2.359431087 Hartree
52	RY(8)C2	52	0.000002555	2.648615146 Hartree
53	RY(9)C2	53	0.000000000	2.555844798 Hartree
54	RY(10)C2	54	0.000000093	5.771904971 Hartree
55	RY(11)C2	55	0.000000000	0.828636241 Hartree
56	RY(12)C2	56	0.000000000	1.190864174 Hartree
57	RY(13)C2	57	0.000000000	1.330503966 Hartree
58	RY(14)C2	58	0.000000000	1.808186224 Hartree
59	RY(15)C2	59	0.000000627	4.228481765 Hartree
60	RY(16)C2	60	0.000000000	2.129078472 Hartree
61	RY(17)C2	61	0.000000000	2.025468937 Hartree
62	RY(18)C2	62	0.000000000	5.155112822 Hartree
63	RY(19)C2	63	0.000000000	2.791694850 Hartree
64	RY(20)C2	64	0.000000000	4.720304215 Hartree
65	RY(21)C2	65	0.000000000	8.362510573 Hartree
66	RY(22)C2	66	0.000000858	2.045614647 Hartree
67	RY(1)O3	67	0.004720451	0.665565321 Hartree
68	RY(2)O3	68	0.000324299	1.042394063 Hartree
69	RY(3)O3	69	0.000156222	0.601234214 Hartree
70	RY(4)O3	70	0.000100770	1.798782112 Hartree
71	RY(5)O3	71	0.000042029	2.028974653 Hartree
72	RY(6)O3	72	0.000011541	1.858246865 Hartree
73	RY(7)O3	73	0.000003228	2.143863143 Hartree
74	RY(8)O3	74	0.000002089	2.864608765 Hartree
75	RY(9)O3	75	0.000000000	8.526596273 Hartree
76	RY(10)O3	76	0.000000000	38.650153273 Hartree
77	RY(11)O3	77	0.000000000	1.276935258 Hartree
78	RY(12)O3	78	0.000000000	4.467981245 Hartree
79	RY(13)O3	79	0.000000796	2.524066741 Hartree
80	RY(14)O3	80	0.000000000	6.491457513 Hartree
81	RY(15)O3	81	0.000000000	1.548992461 Hartree
82	RY(16)O3	82	0.000000000	6.719087765 Hartree
83	RY(17)O3	83	0.000000000	1.718630103 Hartree
84	RY(18)O3	84	0.000000000	6.802980376 Hartree
85	RY(19)O3	85	0.000000009	6.603184406 Hartree
86	RY(20)O3	86	0.000000000	6.587933631 Hartree
87	RY(21)O3	87	0.000000049	4.264098026 Hartree
88	RY(22)O3	88	0.000000000	6.514339484 Hartree
89	RY(1)H4	89	0.003385893	0.424338990 Hartree
90	RY(2)H4	90	0.000216993	2.607592226 Hartree
91	RY(3)H4	91	0.000069277	2.089035586 Hartree
92	RY(4)H4	92	0.000048472	1.702227382 Hartree
93	RY(5)H4	93	0.000045630	2.086509366 Hartree
94	RY(1)O5	94	0.004720451	0.665565321 Hartree
95	RY(2)O5	95	0.000324299	1.042394063 Hartree
96	RY(3)O5	96	0.000156222	0.601234214 Hartree
97	RY(4)O5	97	0.000100770	1.798782112 Hartree
98	RY(5)O5	98	0.000042029	2.028974652 Hartree
99	RY(6)O5	99	0.000011541	1.858246862 Hartree
100	RY(7)O5	100	0.000003228	2.143862950 Hartree
101	RY(8)O5	101	0.000002089	2.864608629 Hartree
102	RY(9)O5	102	0.000000000	7.087944516 Hartree
103	RY(10)O5	103	0.000000000	39.915890067 Hartree
104	RY(11)O5	104	0.000000000	1.276935258 Hartree
105	RY(12)O5	105	0.000000000	4.467981245 Hartree
106	RY(13)O5	106	0.000000796	2.524066653 Hartree
107	RY(14)O5	107	0.000000000	6.518256405 Hartree
108	RY(15)O5	108	0.000000000	1.548992461 Hartree
109	RY(16)O5	109	0.000000000	6.719087765 Hartree
110	RY(17)O5	110	0.000000000	1.718630103 Hartree
111	RY(18)O5	111	0.000000000	6.802980376 Hartree
112	RY(19)O5	112	0.000000009	6.603233540 Hartree
113	RY(20)O5	113	0.000000000	6.734002408 Hartree
114	RY(21)O5	114	0.000000049	4.264096921 Hartree
115	RY(22)O5	115	0.000000000	6.514339171 Hartree
116	RY(1)H6	116	0.003385893	0.424338990 Hartree
117	RY(2)H6	117	0.000216993	2.607592226 Hartree
118	RY(3)H6	118	0.000069277	2.089035586 Hartree
119	RY(4)H6	119	0.000048472	1.702227382 Hartree
120	RY(5)H6	120	0.000045630	2.086509366 Hartree

Quote