WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO7Read)
Method	B3LYP
Stoichiometry	C2H6O2
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-230.340267903 Hartree
Dipole Moment	2.5106 Debye
Server	class (386921)
CPU time	84.7 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	0.027097
2	C	-0.091328
3	O	-0.470172
4	H	0.274089
5	H	0.102495
6	H	0.112858
7	O	-0.441062
8	H	0.275103
9	H	0.106370
10	H	0.104550

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-19.13999
2	-	2	-	-19.12097
3	-	2	-	-10.22624
4	-	2	-	-10.21868
5	-	2	-	-1.0437
6	-	2	-	-1.01699
7	-	2	-	-0.74988
8	-	2	-	-0.62707
9	-	2	-	-0.54303
10	-	2	-	-0.50411
11	-	2	-	-0.47275
12	-	2	-	-0.4324
13	-	2	-	-0.41506
14	-	2	-	-0.36709
15	-	2	-	-0.34112
16	-	2	-	-0.29808
17	-	2	-	-0.2795
18	-	0	-	-0.00887
19	-	0	-	0.01742
20	-	0	-	0.0268
21	-	0	-	0.03851
22	-	0	-	0.05643
23	-	0	-	0.06814
24	-	0	-	0.07911
25	-	0	-	0.11494
26	-	0	-	0.13393
27	-	0	-	0.14484
28	-	0	-	0.15965
29	-	0	-	0.16502
30	-	0	-	0.1772
31	-	0	-	0.18615
32	-	0	-	0.20198
33	-	0	-	0.21569
34	-	0	-	0.22024
35	-	0	-	0.23709
36	-	0	-	0.24141
37	-	0	-	0.24648
38	-	0	-	0.25708
39	-	0	-	0.26833
40	-	0	-	0.29959
41	-	0	-	0.31197
42	-	0	-	0.34094
43	-	0	-	0.42452
44	-	0	-	0.45182
45	-	0	-	0.48257
46	-	0	-	0.49682
47	-	0	-	0.50386
48	-	0	-	0.5335
49	-	0	-	0.55063
50	-	0	-	0.57951
51	-	0	-	0.62747
52	-	0	-	0.64454
53	-	0	-	0.65637
54	-	0	-	0.66531
55	-	0	-	0.70765
56	-	0	-	0.74
57	-	0	-	0.80875
58	-	0	-	0.86114
59	-	0	-	0.90856
60	-	0	-	0.97315
61	-	0	-	0.98033
62	-	0	-	1.00811
63	-	0	-	1.02848
64	-	0	-	1.04617
65	-	0	-	1.06155
66	-	0	-	1.08173
67	-	0	-	1.11474
68	-	0	-	1.16975
69	-	0	-	1.22642
70	-	0	-	1.23533
71	-	0	-	1.31306
72	-	0	-	1.3338
73	-	0	-	1.34111
74	-	0	-	1.38777
75	-	0	-	1.45465
76	-	0	-	1.46597
77	-	0	-	1.51332
78	-	0	-	1.54458
79	-	0	-	1.59342
80	-	0	-	1.66379
81	-	0	-	1.69993
82	-	0	-	1.77095
83	-	0	-	1.79212
84	-	0	-	1.80676
85	-	0	-	1.83088
86	-	0	-	1.91913
87	-	0	-	2.0216
88	-	0	-	2.07354
89	-	0	-	2.10371
90	-	0	-	2.12542
91	-	0	-	2.15817
92	-	0	-	2.21222
93	-	0	-	2.22821
94	-	0	-	2.25561
95	-	0	-	2.28249
96	-	0	-	2.29932
97	-	0	-	2.41678
98	-	0	-	2.46662
99	-	0	-	2.47676
100	-	0	-	2.53336
101	-	0	-	2.59829
102	-	0	-	2.63434
103	-	0	-	2.72127
104	-	0	-	2.73452
105	-	0	-	2.75066
106	-	0	-	2.82388
107	-	0	-	2.9487
108	-	0	-	2.98246
109	-	0	-	3.16468
110	-	0	-	3.27437
111	-	0	-	3.32212
112	-	0	-	3.34234
113	-	0	-	3.39134
114	-	0	-	3.42516
115	-	0	-	3.46665
116	-	0	-	3.47937
117	-	0	-	3.52311
118	-	0	-	3.54994
119	-	0	-	3.57703
120	-	0	-	3.83446
121	-	0	-	3.93262
122	-	0	-	4.19548
123	-	0	-	4.21914
124	-	0	-	4.45993
125	-	0	-	5.00046
126	-	0	-	5.04511
127	-	0	-	5.35008
128	-	0	-	5.41487
129	-	0	-	5.74832
130	-	0	-	5.77914
131	-	0	-	6.85956
132	-	0	-	6.89001
133	-	0	-	6.96249
134	-	0	-	6.98554
135	-	0	-	6.99949
136	-	0	-	7.06763
137	-	0	-	7.14274
138	-	0	-	7.18054
139	-	0	-	7.30133
140	-	0	-	7.33409
141	-	0	-	23.88957
142	-	0	-	23.97391
143	-	0	-	49.92103
144	-	0	-	49.95742
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.04228
2	C	-0.05215
3	O	-0.76772
4	H	0.47071
5	H	0.16165
6	H	0.16459
7	O	-0.74939
8	H	0.47321
9	H	0.17982
10	H	0.16156

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1s)	1.999986583	-	-10.218582550
2	C1 Val(2s)	1.018732827	-	-0.181345876
3	C1 Ryd(3s)	0.003936990	-	1.163203458
4	C1 Ryd(4s)	0.000185191	-	4.830091419
5	C1 Ryd(5s)	0.000004216	-	21.635342669
6	C1 Val(2p)	0.977507110	-	-0.069910496
7	C1 Ryd(3p)	0.004564258	-	0.859295522
8	C1 Ryd(5p)	0.000120700	-	2.791096161
9	C1 Ryd(4p)	0.000103889	-	1.267988701
10	C1 Val(2p)	0.906567967	-	-0.077730353
11	C1 Ryd(3p)	0.003198623	-	0.718443040
12	C1 Ryd(5p)	0.000100358	-	2.956825670
13	C1 Ryd(4p)	0.000074692	-	0.519557202
14	C1 Val(2p)	1.118169829	-	-0.091799571
15	C1 Ryd(3p)	0.001804288	-	0.759653153
16	C1 Ryd(5p)	0.000151037	-	2.940042258
17	C1 Ryd(4p)	0.000025701	-	0.587264840
18	C1 Ryd(3d)	0.001105689	-	1.972210574
19	C1 Ryd(4d)	0.000232867	-	3.063433799
20	C1 Ryd(3d)	0.000736422	-	1.905676845
21	C1 Ryd(4d)	0.000120537	-	2.943834957
22	C1 Ryd(3d)	0.001348872	-	1.847333513
23	C1 Ryd(4d)	0.000081040	-	2.930224983
24	C1 Ryd(3d)	0.001599685	-	1.999844415
25	C1 Ryd(4d)	0.000164271	-	3.026857514
26	C1 Ryd(3d)	0.001599357	-	2.021210486
27	C1 Ryd(4d)	0.000059735	-	3.105847407
28	C2 Cor(1s)	1.999986624	-	-10.226139145
29	C2 Val(2s)	1.030577036	-	-0.191365641
30	C2 Ryd(3s)	0.004488112	-	1.110490203
31	C2 Ryd(4s)	0.000240307	-	5.757032911
32	C2 Ryd(5s)	0.000008811	-	12.640157022
33	C2 Val(2p)	0.998866397	-	-0.088990975
34	C2 Ryd(3p)	0.001024790	-	0.846681006
35	C2 Ryd(5p)	0.000201213	-	2.155770211
36	C2 Ryd(4p)	0.000101132	-	2.023315504
37	C2 Val(2p)	0.891693562	-	-0.080735002
38	C2 Ryd(3p)	0.002881347	-	0.739173172
39	C2 Ryd(5p)	0.000132334	-	1.989197272
40	C2 Ryd(4p)	0.000046907	-	1.437411216
41	C2 Val(2p)	1.113613722	-	-0.098442812
42	C2 Ryd(3p)	0.001382753	-	0.780445640
43	C2 Ryd(5p)	0.000096944	-	2.057610380
44	C2 Ryd(4p)	0.000057602	-	1.538619863
45	C2 Ryd(3d)	0.001282328	-	1.980106202
46	C2 Ryd(4d)	0.000144758	-	2.993902964
47	C2 Ryd(3d)	0.000935048	-	1.919916046
48	C2 Ryd(4d)	0.000090997	-	2.884994611
49	C2 Ryd(3d)	0.000879980	-	1.905119020
50	C2 Ryd(4d)	0.000078550	-	2.960160148
51	C2 Ryd(3d)	0.001610818	-	2.042995226
52	C2 Ryd(4d)	0.000067873	-	3.002253983
53	C2 Ryd(3d)	0.001592008	-	2.050480919
54	C2 Ryd(4d)	0.000065835	-	3.028213842
55	O3 Cor(1s)	1.999995161	-	-19.139890337
56	O3 Val(2s)	1.691155149	-	-0.752335127
57	O3 Ryd(3s)	0.001039925	-	1.467641994
58	O3 Ryd(4s)	0.000109251	-	1.607566306
59	O3 Ryd(5s)	0.000000181	-	49.417617120
60	O3 Val(2p)	1.590722067	-	-0.295748601
61	O3 Ryd(3p)	0.003068542	-	0.623471652
62	O3 Ryd(4p)	0.000119885	-	0.892037460
63	O3 Ryd(5p)	0.000011818	-	5.352080453
64	O3 Val(2p)	1.649276779	-	-0.303590438
65	O3 Ryd(3p)	0.001777072	-	0.526653076
66	O3 Ryd(4p)	0.000281297	-	0.879565334
67	O3 Ryd(5p)	0.000005611	-	4.980288963
68	O3 Val(2p)	1.816552601	-	-0.312098881
69	O3 Ryd(3p)	0.001688625	-	0.521962467
70	O3 Ryd(4p)	0.000165600	-	0.896708634
71	O3 Ryd(5p)	0.000012340	-	5.017767847
72	O3 Ryd(3d)	0.001646607	-	1.838191534
73	O3 Ryd(4d)	0.000007319	-	7.005452764
74	O3 Ryd(3d)	0.003251051	-	1.961777510
75	O3 Ryd(4d)	0.000010336	-	6.929962409
76	O3 Ryd(3d)	0.002614134	-	1.807830288
77	O3 Ryd(4d)	0.000016249	-	6.975605357
78	O3 Ryd(3d)	0.001808348	-	1.960957777
79	O3 Ryd(4d)	0.000020576	-	7.010241782
80	O3 Ryd(3d)	0.002358219	-	1.717849828
81	O3 Ryd(4d)	0.000008393	-	6.921190773
82	H4 Val(1s)	0.526318965	-	0.123270287
83	H4 Ryd(2s)	0.000681767	-	0.605547127
84	H4 Ryd(3s)	0.000281110	-	2.062817598
85	H4 Ryd(2p)	0.000593137	-	2.524861527
86	H4 Ryd(2p)	0.000687455	-	1.886877310
87	H4 Ryd(2p)	0.000725197	-	2.057937720
88	H5 Val(1s)	0.835475196	-	0.011169968
89	H5 Ryd(2s)	0.001973699	-	0.407402548
90	H5 Ryd(3s)	0.000041625	-	2.314675891
91	H5 Ryd(2p)	0.000283691	-	2.065701582
92	H5 Ryd(2p)	0.000443256	-	2.358268052
93	H5 Ryd(2p)	0.000137317	-	1.966764146
94	H6 Val(1s)	0.832350479	-	0.014579818
95	H6 Ryd(2s)	0.002150005	-	0.449518233
96	H6 Ryd(3s)	0.000064223	-	2.281536178
97	H6 Ryd(2p)	0.000107015	-	1.930937713
98	H6 Ryd(2p)	0.000064103	-	1.951102824
99	H6 Ryd(2p)	0.000669810	-	2.521482825
100	O7 Cor(1s)	1.999995058	-	-19.120852578
101	O7 Val(2s)	1.686535761	-	-0.730431246
102	O7 Ryd(3s)	0.000751990	-	1.387944115
103	O7 Ryd(4s)	0.000080860	-	1.467649956
104	O7 Ryd(5s)	0.000000182	-	49.627317212
105	O7 Val(2p)	1.744690209	-	-0.293990283
106	O7 Ryd(3p)	0.001882684	-	0.559223043
107	O7 Ryd(4p)	0.000335962	-	0.907784514
108	O7 Ryd(5p)	0.000013292	-	5.075267638
109	O7 Val(2p)	1.403799373	-	-0.262907014
110	O7 Ryd(3p)	0.002496003	-	0.573194790
111	O7 Ryd(4p)	0.000243119	-	0.852071255
112	O7 Ryd(5p)	0.000003771	-	5.397327694
113	O7 Val(2p)	1.892823101	-	-0.294645552
114	O7 Ryd(3p)	0.002546367	-	0.501588845
115	O7 Ryd(4p)	0.000147105	-	0.882767919
116	O7 Ryd(5p)	0.000011985	-	4.969669067
117	O7 Ryd(3d)	0.004167301	-	2.146788805
118	O7 Ryd(4d)	0.000018018	-	7.083251828
119	O7 Ryd(3d)	0.003437149	-	1.738801717
120	O7 Ryd(4d)	0.000010439	-	6.915244970
121	O7 Ryd(3d)	0.001051298	-	1.834260930
122	O7 Ryd(4d)	0.000014339	-	6.967121393
123	O7 Ryd(3d)	0.001779239	-	1.861501828
124	O7 Ryd(4d)	0.000023209	-	7.045207800
125	O7 Ryd(3d)	0.002520325	-	1.813650110
126	O7 Ryd(4d)	0.000009392	-	6.935044822
127	H8 Val(1s)	0.523662300	-	0.142726799
128	H8 Ryd(2s)	0.000874338	-	1.158398703
129	H8 Ryd(3s)	0.000278356	-	1.646134635
130	H8 Ryd(2p)	0.000630627	-	2.127796633
131	H8 Ryd(2p)	0.000448420	-	2.555917859
132	H8 Ryd(2p)	0.000892588	-	1.866905055
133	H9 Val(1s)	0.818166251	-	0.024238326
134	H9 Ryd(2s)	0.001142751	-	0.381520207
135	H9 Ryd(3s)	0.000049061	-	2.354853182
136	H9 Ryd(2p)	0.000280521	-	2.111885230
137	H9 Ryd(2p)	0.000437438	-	2.378127546
138	H9 Ryd(2p)	0.000107174	-	1.982577403
139	H10 Val(1s)	0.835238326	-	0.022432214
140	H10 Ryd(2s)	0.002224276	-	0.434036146
141	H10 Ryd(3s)	0.000090747	-	2.325903287
142	H10 Ryd(2p)	0.000132582	-	1.957847295
143	H10 Ryd(2p)	0.000057835	-	1.958762845
144	H10 Ryd(2p)	0.000697176	-	2.534980266

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	CR(1)C1 s(100.00%)	1.999986583	-	-10.218582550
2	CR(1)C2 s(100.00%)	1.999986624	-	-10.226139145
3	CR(1)O3 s(100.00%)	1.999995161	-	-19.139890337
4	CR(1)O7 s(100.00%)	1.999995058	-	-19.120852578
5	LP(1)O3 s(49.46%)p1.02(50.46%)d0.00(0.08%)	1.984826482	-	-0.544172369
6	LP(2)O3 s(0.39%)p99.99(99.49%)d0.32(0.12%)	1.962332161	-	-0.320588050
7	LP(1)O7 s(49.91%)p1.00(50.00%)d0.00(0.09%)	1.981810252	-	-0.523705018
8	LP(2)O7 s(0.06%)p99.99(99.80%)d2.64(0.15%)	1.957782481	-	-0.298186762
9	BD(1)C1(C2) 1s(29.65%)p2.37(70.22%)d0.00(0.13%)	0.994998307	-	-0.086895729
10	BD(1)C2(C1) 2s(29.62%)p2.37(70.26%)d0.00(0.12%)	1.021963827	-	-0.094528800
11	BD(1)C1(O7) 1s(21.98%)p3.54(77.87%)d0.01(0.15%)	0.677888279	-	-0.049513068
12	BD(1)O7(C1) 7s(29.36%)p2.40(70.37%)d0.01(0.27%)	1.331835374	-	-0.382333833
13	BD(1)C1(H9) 1s(23.95%)p3.17(75.95%)d0.00(0.10%)	1.177084530	-	-0.129420218
14	BD(1)H9(C1) 9s(99.93%)p0.00(0.07%)	0.818792000	-	0.025495774
15	BD(1)C1(H10) 1s(24.69%)p3.05(75.22%)d0.00(0.10%)	1.180855614	-	-0.133109616
16	BD(1)H10(C1) 10s(99.93%)p0.00(0.07%)	0.835838540	-	0.025048699
17	BD(1)C2(O3) 2s(21.06%)p3.74(78.78%)d0.01(0.16%)	0.665376642	-	-0.065520790
18	BD(1)O3(C2) 3s(29.26%)p2.41(70.51%)d0.01(0.24%)	1.346806932	-	-0.403169760
19	BD(1)C2(H5) 2s(24.77%)p3.03(75.14%)d0.00(0.09%)	1.176423399	-	-0.139102979
20	BD(1)H5(C2) 5s(99.93%)p0.00(0.07%)	0.836087188	-	0.013536303
21	BD(1)C2(H6) 2s(24.89%)p3.01(75.01%)d0.00(0.10%)	1.179834650	-	-0.140461442
22	BD(1)H6(C2) 6s(99.93%)p0.00(0.07%)	0.832935613	-	0.016834283
23	BD(1)O3(H4) 3s(20.83%)p3.79(78.90%)d0.01(0.28%)	1.468687180	-	-0.394885884
24	BD(1)H4(O3) 4s(99.92%)p0.00(0.08%)	0.526711079	-	0.130794646
25	BD(1)O7(H8) 7s(20.61%)p3.84(79.08%)d0.02(0.31%)	1.473787488	-	-0.377304139
26	BD(1)H8(O7) 8s(99.92%)p0.00(0.08%)	0.524065540	-	0.152023612
27	RY(1)C1 s(6.77%)p12.33(83.53%)d1.43(9.70%)	0.004585142	-	0.808550274
28	RY(2)C1 s(10.21%)p8.14(83.11%)d0.65(6.68%)	0.002835861	-	0.893000070
29	RY(3)C1 s(25.43%)p0.51(12.99%)d2.42(61.58%)	0.001759791	-	1.635498621
30	RY(4)C1 s(5.49%)p0.98(5.35%)d16.25(89.17%)	0.000916414	-	1.700560225
31	RY(5)C1 s(2.12%)p25.34(53.80%)d20.76(44.07%)	0.000620405	-	1.569221844
32	RY(6)C1 s(29.05%)p1.52(44.24%)d0.92(26.71%)	0.000305927	-	1.744643694
33	RY(7)C1 s(37.71%)p1.01(37.96%)d0.65(24.33%)	0.000237782	-	2.681006958
34	RY(8)C1 s(18.34%)p1.71(31.31%)d2.74(50.35%)	0.000173160	-	2.427684348
35	RY(9)C1 s(1.63%)p19.93(32.58%)d40.25(65.79%)	0.000032817	-	2.696666989
36	RY(10)C1 s(11.94%)p3.73(44.55%)d3.64(43.51%)	0.000000000	-	3.576665757
37	RY(11)C1 s(23.53%)p2.35(55.26%)d0.90(21.21%)	0.000000000	-	5.988750857
38	RY(12)C1 s(20.13%)p3.36(67.63%)d0.61(12.24%)	0.000000000	-	3.978296185
39	RY(13)C1 s(19.05%)p2.25(42.85%)d2.00(38.10%)	0.000000000	-	6.224927016
40	RY(14)C1 s(22.65%)p2.04(46.30%)d1.37(31.05%)	0.000000000	-	6.966486672
41	RY(15)C1 s(0.69%)p20.26(14.03%)d99.99(85.27%)	0.000000000	-	2.565076509
42	RY(16)C1 s(10.14%)p2.30(23.29%)d6.56(66.57%)	0.000000806	-	2.796611799
43	RY(17)C1 s(4.48%)p10.19(45.67%)d11.13(49.85%)	0.000000042	-	2.556602544
44	RY(18)C1 s(0.01%)p1.00(3.80%)d25.30(96.19%)	0.000000000	-	3.158007739
45	RY(19)C1 s(31.08%)p0.92(28.53%)d1.30(40.39%)	0.000000998	-	4.974216836
46	RY(20)C1 s(8.66%)p5.94(51.49%)d4.60(39.84%)	0.000000000	-	3.083382099
47	RY(21)C1 s(4.09%)p16.00(65.38%)d7.47(30.53%)	0.000000275	-	1.454858243
48	RY(22)C1 s(6.53%)p4.14(27.06%)d10.17(66.41%)	0.000000000	-	2.342715641
49	RY(1)C2 s(33.78%)p1.67(56.29%)d0.29(9.93%)	0.003584690	-	1.252318409
50	RY(2)C2 s(6.19%)p3.58(22.17%)d11.58(71.64%)	0.001394330	-	1.399322080
51	RY(3)C2 s(2.05%)p39.80(81.49%)d8.04(16.47%)	0.001185460	-	1.240561436
52	RY(4)C2 s(9.32%)p2.75(25.58%)d6.99(65.10%)	0.001031800	-	1.404642187
53	RY(5)C2 s(9.01%)p4.03(36.28%)d6.07(54.71%)	0.000686024	-	1.800519313
54	RY(6)C2 s(30.81%)p1.50(46.10%)d0.75(23.09%)	0.000321932	-	2.096215859
55	RY(7)C2 s(5.27%)p9.49(50.03%)d8.48(44.70%)	0.000215179	-	2.387770103
56	RY(8)C2 s(2.84%)p19.33(54.88%)d14.90(42.28%)	0.000126989	-	1.718973651
57	RY(9)C2 s(22.40%)p1.35(30.27%)d2.11(47.34%)	0.000014201	-	3.304772822
58	RY(10)C2 s(14.51%)p1.26(18.29%)d4.63(67.20%)	0.000000074	-	2.168325634
59	RY(11)C2 s(41.84%)p0.61(25.64%)d0.78(32.52%)	0.000000000	-	5.847195925
60	RY(12)C2 s(2.93%)p28.28(82.94%)d4.82(14.12%)	0.000000259	-	1.146920960
61	RY(13)C2 s(22.64%)p2.38(53.96%)d1.03(23.41%)	0.000000808	-	4.590790807
62	RY(14)C2 s(0.26%)p99.99(69.26%)d99.99(30.48%)	0.000000000	-	3.140283718
63	RY(15)C2 s(5.82%)p4.27(24.85%)d11.92(69.33%)	0.000000897	-	1.692434398
64	RY(16)C2 s(0.36%)p28.29(10.05%)d99.99(89.59%)	0.000000000	-	3.120169936
65	RY(17)C2 s(3.88%)p3.69(14.33%)d21.07(81.79%)	0.000000000	-	3.167731831
66	RY(18)C2 s(0.16%)p36.01(5.84%)d99.99(93.99%)	0.000000000	-	3.064013201
67	RY(19)C2 s(19.74%)p2.59(51.21%)d1.47(29.06%)	0.000000000	-	2.253475034
68	RY(20)C2 s(0.15%)p99.99(27.95%)d99.99(71.90%)	0.000000000	-	2.521040960
69	RY(21)C2 s(2.97%)p28.31(83.98%)d4.40(13.05%)	0.000000000	-	1.453163159
70	RY(22)C2 s(62.73%)p0.47(29.43%)d0.12(7.84%)	0.000000000	-	7.053485518
71	RY(1)O3 s(14.79%)p5.28(78.02%)d0.49(7.20%)	0.002652654	-	0.796234231
72	RY(2)O3 s(2.12%)p44.26(93.74%)d1.96(4.14%)	0.001646274	-	0.718199224
73	RY(3)O3 s(11.78%)p6.71(79.05%)d0.78(9.18%)	0.000324973	-	0.492725054
74	RY(4)O3 s(52.63%)p0.51(26.68%)d0.39(20.69%)	0.000169692	-	0.883213064
75	RY(5)O3 s(5.05%)p8.46(42.74%)d10.33(52.20%)	0.000115606	-	1.400116560
76	RY(6)O3 s(20.21%)p1.66(33.57%)d2.29(46.22%)	0.000095591	-	1.874714386
77	RY(7)O3 s(3.31%)p8.33(27.54%)d20.91(69.15%)	0.000049207	-	1.687837622
78	RY(8)O3 s(29.21%)p1.21(35.24%)d1.22(35.56%)	0.000015354	-	1.430883924
79	RY(9)O3 s(12.53%)p3.99(49.93%)d3.00(37.54%)	0.000004137	-	2.078234752
80	RY(10)O3 s(4.59%)p10.29(47.19%)d10.51(48.22%)	0.000000481	-	4.212555370
81	RY(11)O3 s(12.42%)p5.27(65.41%)d1.79(22.18%)	0.000001205	-	3.801110472
82	RY(12)O3 s(3.78%)p8.49(32.09%)d16.97(64.13%)	0.000000000	-	5.405822003
83	RY(13)O3 s(0.16%)p99.99(97.27%)d15.65(2.56%)	0.000000000	-	5.017613779
84	RY(14)O3 s(99.67%)p0.00(0.07%)d0.00(0.26%)	0.000000000	-	49.327679711
85	RY(15)O3 s(0.31%)p99.99(58.22%)d99.99(41.46%)	0.000000000	-	5.490612175
86	RY(16)O3 s(8.08%)p3.38(27.33%)d7.99(64.59%)	0.000000000	-	2.394232309
87	RY(17)O3 s(0.87%)p7.21(6.29%)d99.99(92.83%)	0.000000000	-	4.635185399
88	RY(18)O3 s(2.05%)p4.52(9.24%)d43.37(88.71%)	0.000000000	-	4.209380491
89	RY(19)O3 s(0.44%)p7.93(3.52%)d99.99(96.03%)	0.000000000	-	6.678467013
90	RY(20)O3 s(3.51%)p11.89(41.67%)d15.64(54.82%)	0.000000045	-	3.047625724
91	RY(21)O3 s(12.22%)p2.60(31.83%)d4.58(55.95%)	0.000000004	-	4.294973773
92	RY(22)O3 s(0.35%)p39.79(13.99%)d99.99(85.66%)	0.000000000	-	6.434047307
93	RY(1)H4 s(0.10%)p99.99(99.90%)	0.001076254	-	1.792772500
94	RY(2)H4 s(90.57%)p0.10(9.43%)	0.000720678	-	0.922115388
95	RY(3)H4 s(34.46%)p1.90(65.54%)	0.000652743	-	1.700156815
96	RY(4)H4 s(70.12%)p0.43(29.88%)	0.000122989	-	2.059671496
97	RY(5)H4 s(4.83%)p19.69(95.17%)	0.000003886	-	2.655800723
98	RY(1)H5 s(98.87%)p0.01(1.13%)	0.002014365	-	0.421344669
99	RY(2)H5 s(2.72%)p35.70(97.28%)	0.000116887	-	2.212074557
100	RY(3)H5 s(21.86%)p3.57(78.14%)	0.000085339	-	2.115534456
101	RY(4)H5 s(43.31%)p1.31(56.69%)	0.000033873	-	2.238234525
102	RY(5)H5 s(33.31%)p2.00(66.69%)	0.000017130	-	2.123257677
103	RY(1)H6 s(99.67%)p0.00(0.33%)	0.002175084	-	0.451169409
104	RY(2)H6 s(1.09%)p91.11(98.91%)	0.000115870	-	2.002660226
105	RY(3)H6 s(45.08%)p1.22(54.92%)	0.000083049	-	2.556523620
106	RY(4)H6 s(26.50%)p2.77(73.50%)	0.000072552	-	2.044565105
107	RY(5)H6 s(27.73%)p2.61(72.27%)	0.000023466	-	2.077404948
108	RY(1)O7 s(2.09%)p45.83(95.69%)d1.06(2.22%)	0.002669521	-	0.666076759
109	RY(2)O7 s(4.32%)p20.33(87.77%)d1.83(7.91%)	0.000855481	-	0.775252877
110	RY(3)O7 s(12.32%)p6.48(79.86%)d0.64(7.83%)	0.000265390	-	0.637297142
111	RY(4)O7 s(13.55%)p5.45(73.81%)d0.93(12.65%)	0.000189008	-	1.346985297
112	RY(5)O7 s(6.12%)p5.05(30.90%)d10.29(62.98%)	0.000088793	-	1.793366121
113	RY(6)O7 s(21.24%)p1.66(35.34%)d2.04(43.42%)	0.000053512	-	1.378776777
114	RY(7)O7 s(15.35%)p3.13(48.11%)d2.38(36.54%)	0.000034472	-	1.369633289
115	RY(8)O7 s(12.42%)p2.47(30.63%)d4.58(56.95%)	0.000013552	-	1.659724267
116	RY(9)O7 s(54.29%)p0.30(16.14%)d0.54(29.58%)	0.000004631	-	1.448984786
117	RY(10)O7 s(9.43%)p4.46(42.04%)d5.15(48.53%)	0.000002061	-	3.193280746
118	RY(11)O7 s(5.61%)p10.86(60.89%)d5.97(33.50%)	0.000000000	-	3.036039939
119	RY(12)O7 s(1.44%)p30.19(43.55%)d38.14(55.01%)	0.000000428	-	5.089083381
120	RY(13)O7 s(0.29%)p99.99(88.95%)d36.52(10.76%)	0.000000000	-	5.089786261
121	RY(14)O7 s(0.60%)p56.15(33.44%)d99.99(65.96%)	0.000000000	-	4.909575190
122	RY(15)O7 s(97.85%)p0.01(0.53%)d0.02(1.62%)	0.000000000	-	48.603842554
123	RY(16)O7 s(0.79%)p19.19(15.11%)d99.99(84.10%)	0.000000000	-	6.458815646
124	RY(17)O7 s(13.96%)p3.74(52.26%)d2.42(33.78%)	0.000000010	-	3.375828546
125	RY(18)O7 s(0.66%)p7.59(5.04%)d99.99(94.30%)	0.000000000	-	6.564823937
126	RY(19)O7 s(2.18%)p9.14(19.96%)d35.65(77.85%)	0.000000018	-	4.057115586
127	RY(20)O7 s(1.22%)p7.31(8.92%)d73.64(89.86%)	0.000000000	-	6.276304994
128	RY(21)O7 s(24.31%)p1.13(27.42%)d1.99(48.27%)	0.000000000	-	2.858719632
129	RY(22)O7 s(0.02%)p99.99(4.41%)d99.99(95.56%)	0.000000000	-	5.952922182
130	RY(1)H8 s(24.20%)p3.13(75.80%)	0.001067446	-	1.754324065
131	RY(2)H8 s(61.16%)p0.63(38.84%)	0.000962745	-	1.298053147
132	RY(3)H8 s(21.04%)p3.75(78.96%)	0.000413872	-	1.714728710
133	RY(4)H8 s(86.36%)p0.16(13.64%)	0.000263301	-	1.962861344
134	RY(5)H8 s(7.33%)p12.64(92.67%)	0.000013725	-	2.615888806
135	RY(1)H9 s(99.14%)p0.01(0.86%)	0.001154977	-	0.406123059
136	RY(2)H9 s(5.92%)p15.90(94.08%)	0.000102064	-	1.949684007
137	RY(3)H9 s(24.85%)p3.02(75.15%)	0.000080359	-	2.552614489
138	RY(4)H9 s(55.85%)p0.79(44.15%)	0.000037733	-	2.162004590
139	RY(5)H9 s(14.32%)p5.98(85.68%)	0.000016061	-	2.137279973
140	RY(1)H10 s(99.35%)p0.01(0.65%)	0.002265919	-	0.442417990
141	RY(2)H10 s(4.09%)p23.45(95.91%)	0.000136415	-	1.988517663
142	RY(3)H10 s(64.85%)p0.54(35.15%)	0.000111057	-	2.634352374
143	RY(4)H10 s(15.20%)p5.58(84.80%)	0.000073863	-	2.047578229
144	RY(5)H10 s(16.58%)p5.03(83.42%)	0.000015147	-	2.096047099

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	CR(1)C1	487	1.999986583	-	-10.218582550
2	CR(1)C2	488	1.999986624	-	-10.226139145
3	CR(1)O3	489	1.999995161	-	-19.139890337
4	CR(1)O7	490	1.999995058	-	-19.120852578
5	LP(1)O3	491	1.984826482	-	-0.544172369
6	LP(2)O3	492	1.962332161	-	-0.320588050
7	LP(1)O7	493	1.981810252	-	-0.523705018
8	LP(2)O7	494	1.957782481	-	-0.298186762
9	BD(1)C1-C2	495, 496	1.989892621	-	-0.560540515
10	BD(1)C1-O7	497, 498	1.995372326	-	-0.725679516
11	BD(1)C1-H9	499, 500	1.978747464	-	-0.484094702
12	BD(1)C1-H10	501, 502	1.986182629	-	-0.481250346
13	BD(1)C2-O3	503, 504	1.994970799	-	-0.732720733
14	BD(1)C2-H5	505, 506	1.984971928	-	-0.492902420
15	BD(1)C2-H6	507, 508	1.987632142	-	-0.493506617
16	BD(1)O3-H4	509, 510	1.990435522	-	-0.686379738
17	BD(1)O7-H8	511, 512	1.988989081	-	-0.661681784
18	BD*(1)C1-C2		0.027069513	-	0.379115986
19	BD*(1)C1-O7		0.014351327	-	0.293832615
20	BD*(1)C1-H9		0.017129066	-	0.380170258
21	BD*(1)C1-H10		0.030511525	-	0.373189428
22	BD*(1)C2-O3		0.017212776	-	0.264030183
23	BD*(1)C2-H5		0.027538659	-	0.367335744
24	BD*(1)C2-H6		0.025138122	-	0.369879458
25	BD*(1)O3-H4		0.004962737	-	0.422288500
26	BD*(1)O7-H8		0.008863948	-	0.436401257
27	RY(1)C1	513	0.004585142	-	0.808550274
28	RY(2)C1	514	0.002835861	-	0.893000070
29	RY(3)C1	515	0.001759791	-	1.635498621
30	RY(4)C1	516	0.000916414	-	1.700560225
31	RY(5)C1	517	0.000620405	-	1.569221844
32	RY(6)C1	518	0.000305927	-	1.744643694
33	RY(7)C1	519	0.000237782	-	2.681006958
34	RY(8)C1	520	0.000173160	-	2.427684348
35	RY(9)C1	521	0.000032817	-	2.696666989
36	RY(10)C1	522	0.000000000	-	3.576665757
37	RY(11)C1	523	0.000000000	-	5.988750857
38	RY(12)C1	524	0.000000000	-	3.978296185
39	RY(13)C1	525	0.000000000	-	6.224927016
40	RY(14)C1	526	0.000000000	-	6.966486672
41	RY(15)C1	527	0.000000000	-	2.565076509
42	RY(16)C1	528	0.000000806	-	2.796611799
43	RY(17)C1	529	0.000000042	-	2.556602544
44	RY(18)C1	530	0.000000000	-	3.158007739
45	RY(19)C1	531	0.000000998	-	4.974216836
46	RY(20)C1	532	0.000000000	-	3.083382099
47	RY(21)C1	533	0.000000275	-	1.454858243
48	RY(22)C1	534	0.000000000	-	2.342715641
49	RY(1)C2	535	0.003584690	-	1.252318409
50	RY(2)C2	536	0.001394330	-	1.399322080
51	RY(3)C2	537	0.001185460	-	1.240561436
52	RY(4)C2	538	0.001031800	-	1.404642187
53	RY(5)C2	539	0.000686024	-	1.800519313
54	RY(6)C2	540	0.000321932	-	2.096215859
55	RY(7)C2	541	0.000215179	-	2.387770103
56	RY(8)C2	542	0.000126989	-	1.718973651
57	RY(9)C2	543	0.000014201	-	3.304772822
58	RY(10)C2	544	0.000000074	-	2.168325634
59	RY(11)C2	545	0.000000000	-	5.847195925
60	RY(12)C2	546	0.000000259	-	1.146920960
61	RY(13)C2	547	0.000000808	-	4.590790807
62	RY(14)C2	548	0.000000000	-	3.140283718
63	RY(15)C2	549	0.000000897	-	1.692434398
64	RY(16)C2	550	0.000000000	-	3.120169936
65	RY(17)C2	551	0.000000000	-	3.167731831
66	RY(18)C2	552	0.000000000	-	3.064013201
67	RY(19)C2	553	0.000000000	-	2.253475034
68	RY(20)C2	554	0.000000000	-	2.521040960
69	RY(21)C2	555	0.000000000	-	1.453163159
70	RY(22)C2	556	0.000000000	-	7.053485518
71	RY(1)O3	557	0.002652654	-	0.796234231
72	RY(2)O3	558	0.001646274	-	0.718199224
73	RY(3)O3	559	0.000324973	-	0.492725054
74	RY(4)O3	560	0.000169692	-	0.883213064
75	RY(5)O3	561	0.000115606	-	1.400116560
76	RY(6)O3	562	0.000095591	-	1.874714386
77	RY(7)O3	563	0.000049207	-	1.687837622
78	RY(8)O3	564	0.000015354	-	1.430883924
79	RY(9)O3	565	0.000004137	-	2.078234752
80	RY(10)O3	566	0.000000481	-	4.212555370
81	RY(11)O3	567	0.000001205	-	3.801110472
82	RY(12)O3	568	0.000000000	-	5.405822003
83	RY(13)O3	569	0.000000000	-	5.017613779
84	RY(14)O3	570	0.000000000	-	49.327679711
85	RY(15)O3	571	0.000000000	-	5.490612175
86	RY(16)O3	572	0.000000000	-	2.394232309
87	RY(17)O3	573	0.000000000	-	4.635185399
88	RY(18)O3	574	0.000000000	-	4.209380491
89	RY(19)O3	575	0.000000000	-	6.678467013
90	RY(20)O3	576	0.000000045	-	3.047625724
91	RY(21)O3	577	0.000000004	-	4.294973773
92	RY(22)O3	578	0.000000000	-	6.434047307
93	RY(1)H4	579	0.001076254	-	1.792772500
94	RY(2)H4	580	0.000720678	-	0.922115388
95	RY(3)H4	581	0.000652743	-	1.700156815
96	RY(4)H4	582	0.000122989	-	2.059671496
97	RY(5)H4	583	0.000003886	-	2.655800723
98	RY(1)H5	584	0.002014365	-	0.421344669
99	RY(2)H5	585	0.000116887	-	2.212074557
100	RY(3)H5	586	0.000085339	-	2.115534456
101	RY(4)H5	587	0.000033873	-	2.238234525
102	RY(5)H5	588	0.000017130	-	2.123257677
103	RY(1)H6	589	0.002175084	-	0.451169409
104	RY(2)H6	590	0.000115870	-	2.002660226
105	RY(3)H6	591	0.000083049	-	2.556523620
106	RY(4)H6	592	0.000072552	-	2.044565105
107	RY(5)H6	593	0.000023466	-	2.077404948
108	RY(1)O7	594	0.002669521	-	0.666076759
109	RY(2)O7	595	0.000855481	-	0.775252877
110	RY(3)O7	596	0.000265390	-	0.637297142
111	RY(4)O7	597	0.000189008	-	1.346985297
112	RY(5)O7	598	0.000088793	-	1.793366121
113	RY(6)O7	599	0.000053512	-	1.378776777
114	RY(7)O7	600	0.000034472	-	1.369633289
115	RY(8)O7	601	0.000013552	-	1.659724267
116	RY(9)O7	602	0.000004631	-	1.448984786
117	RY(10)O7	603	0.000002061	-	3.193280746
118	RY(11)O7	604	0.000000000	-	3.036039939
119	RY(12)O7	605	0.000000428	-	5.089083381
120	RY(13)O7	606	0.000000000	-	5.089786261
121	RY(14)O7	607	0.000000000	-	4.909575190
122	RY(15)O7	608	0.000000000	-	48.603842554
123	RY(16)O7	609	0.000000000	-	6.458815646
124	RY(17)O7	610	0.000000010	-	3.375828546
125	RY(18)O7	611	0.000000000	-	6.564823937
126	RY(19)O7	612	0.000000018	-	4.057115586
127	RY(20)O7	613	0.000000000	-	6.276304994
128	RY(21)O7	614	0.000000000	-	2.858719632
129	RY(22)O7	615	0.000000000	-	5.952922182
130	RY(1)H8	616	0.001067446	-	1.754324065
131	RY(2)H8	617	0.000962745	-	1.298053147
132	RY(3)H8	618	0.000413872	-	1.714728710
133	RY(4)H8	619	0.000263301	-	1.962861344
134	RY(5)H8	620	0.000013725	-	2.615888806
135	RY(1)H9	621	0.001154977	-	0.406123059
136	RY(2)H9	622	0.000102064	-	1.949684007
137	RY(3)H9	623	0.000080359	-	2.552614489
138	RY(4)H9	624	0.000037733	-	2.162004590
139	RY(5)H9	625	0.000016061	-	2.137279973
140	RY(1)H10	626	0.002265919	-	0.442417990
141	RY(2)H10	627	0.000136415	-	1.988517663
142	RY(3)H10	628	0.000111057	-	2.634352374
143	RY(4)H10	629	0.000073863	-	2.047578229
144	RY(5)H10	630	0.000015147	-	2.096047099

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