WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C2H6O2
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-230.340267927 Hartree
Dipole Moment	2.5099 Debye
Server	class (396858)
CPU time	106.8 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	15.3887443	0.51331325687
b	5.5572282	0.18536917963
c	4.5945749	0.15325852193

Atom	Symbol	Charge
1	C	0.027086
2	C	-0.091311
3	O	-0.470216
4	H	0.274072
5	H	0.102508
6	H	0.112874
7	O	-0.441062
8	H	0.275099
9	H	0.104569
10	H	0.106383

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-19.13997
2	-	2	-	-19.12097
3	-	2	-	-10.22624
4	-	2	-	-10.21869
5	-	2	-	-1.04365
6	-	2	-	-1.01698
7	-	2	-	-0.74988
8	-	2	-	-0.62707
9	-	2	-	-0.543
10	-	2	-	-0.50411
11	-	2	-	-0.47273
12	-	2	-	-0.4324
13	-	2	-	-0.41505
14	-	2	-	-0.36708
15	-	2	-	-0.34113
16	-	2	-	-0.29808
17	-	2	-	-0.27951
18	-	0	-	-0.00886
19	-	0	-	0.01742
20	-	0	-	0.02679
21	-	0	-	0.03851
22	-	0	-	0.05642
23	-	0	-	0.06813
24	-	0	-	0.07911
25	-	0	-	0.11493
26	-	0	-	0.13394
27	-	0	-	0.14485
28	-	0	-	0.15964
29	-	0	-	0.16501
30	-	0	-	0.17718
31	-	0	-	0.18613
32	-	0	-	0.20197
33	-	0	-	0.21567
34	-	0	-	0.22023
35	-	0	-	0.23709
36	-	0	-	0.2414
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	-	0.48255
46	-	0	-	0.49681
47	-	0	-	0.50385
48	-	0	-	0.53349
49	-	0	-	0.55063
50	-	0	-	0.57952
51	-	0	-	0.62749
52	-	0	-	0.64454
53	-	0	-	0.65637
54	-	0	-	0.6653
55	-	0	-	0.70765
56	-	0	-	0.73997
57	-	0	-	0.80874
58	-	0	-	0.86117
59	-	0	-	0.90852
60	-	0	-	0.97317
61	-	0	-	0.98031
62	-	0	-	1.00811
63	-	0	-	1.02848
64	-	0	-	1.04618
65	-	0	-	1.06157
66	-	0	-	1.08173
67	-	0	-	1.11472
68	-	0	-	1.1698
69	-	0	-	1.22646
70	-	0	-	1.2353
71	-	0	-	1.31306
72	-	0	-	1.33377
73	-	0	-	1.34107
74	-	0	-	1.3877
75	-	0	-	1.45463
76	-	0	-	1.46593
77	-	0	-	1.51329
78	-	0	-	1.54458
79	-	0	-	1.59338
80	-	0	-	1.66385
81	-	0	-	1.69998
82	-	0	-	1.77091
83	-	0	-	1.79216
84	-	0	-	1.80679
85	-	0	-	1.83087
86	-	0	-	1.91916
87	-	0	-	2.0216
88	-	0	-	2.07349
89	-	0	-	2.10369
90	-	0	-	2.12533
91	-	0	-	2.15813
92	-	0	-	2.21212
93	-	0	-	2.2282
94	-	0	-	2.25557
95	-	0	-	2.28245
96	-	0	-	2.2993
97	-	0	-	2.41679
98	-	0	-	2.46661
99	-	0	-	2.47676
100	-	0	-	2.53337
101	-	0	-	2.5983
102	-	0	-	2.6343
103	-	0	-	2.72121
104	-	0	-	2.73447
105	-	0	-	2.75064
106	-	0	-	2.82391
107	-	0	-	2.9487
108	-	0	-	2.98246
109	-	0	-	3.16471
110	-	0	-	3.27432
111	-	0	-	3.32206
112	-	0	-	3.34232
113	-	0	-	3.39133
114	-	0	-	3.42517
115	-	0	-	3.46655
116	-	0	-	3.4793
117	-	0	-	3.52313
118	-	0	-	3.54993
119	-	0	-	3.57698
120	-	0	-	3.83445
121	-	0	-	3.93264
122	-	0	-	4.19555
123	-	0	-	4.21912
124	-	0	-	4.45997
125	-	0	-	5.00045
126	-	0	-	5.04513
127	-	0	-	5.34992
128	-	0	-	5.41481
129	-	0	-	5.74817
130	-	0	-	5.77898
131	-	0	-	6.85954
132	-	0	-	6.89002
133	-	0	-	6.96249
134	-	0	-	6.98553
135	-	0	-	6.99945
136	-	0	-	7.06761
137	-	0	-	7.1427
138	-	0	-	7.18046
139	-	0	-	7.30138
140	-	0	-	7.33409
141	-	0	-	23.88952
142	-	0	-	23.97385
143	-	0	-	49.92103
144	-	0	-	49.95742
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.04468
2	C	-0.05340
3	O	-0.76383
4	H	0.46728
5	H	0.16142
6	H	0.16418
7	O	-0.74163
8	H	0.46985
9	H	0.16138
10	H	0.17944

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999253951	-	-10.095176367
2	C1 Val(2S)	1.013411182	-	-0.251103812
3	C1 Ryd(3S)	0.005238618	-	0.758642031
4	C1 Ryd(4S)	0.000465159	-	0.791253799
5	C1 Ryd(5S)	0.000008092	-	23.134227914
6	C1 Val(2p)	0.979316365	-	-0.088557349
7	C1 Ryd(4p)	0.005040717	-	0.734917807
8	C1 Ryd(3p)	0.000602646	-	0.436715836
9	C1 Ryd(5p)	0.000157501	-	2.623856986
10	C1 Val(2p)	0.907736187	-	-0.088374014
11	C1 Ryd(4p)	0.003623405	-	0.658801277
12	C1 Ryd(3p)	0.000272416	-	0.431303285
13	C1 Ryd(5p)	0.000182720	-	2.851896285
14	C1 Val(2p)	1.118952462	-	-0.095401355
15	C1 Ryd(4p)	0.001926800	-	0.700442779
16	C1 Ryd(3p)	0.000165661	-	0.408419531
17	C1 Ryd(5p)	0.000186981	-	2.757070950
18	C1 Ryd(3d)	0.001318013	-	1.848538130
19	C1 Ryd(4d)	0.000457604	-	2.949775190
20	C1 Ryd(3d)	0.000731414	-	1.811702012
21	C1 Ryd(4d)	0.000159478	-	2.822646967
22	C1 Ryd(3d)	0.001568775	-	1.716025706
23	C1 Ryd(4d)	0.000174094	-	2.769967711
24	C1 Ryd(3d)	0.001851936	-	1.907859426
25	C1 Ryd(4d)	0.000239675	-	2.924338349
26	C1 Ryd(3d)	0.001502657	-	1.904586475
27	C1 Ryd(4d)	0.000134367	-	3.000871906
28	C2 Cor(1S)	1.999249773	-	-10.102900676
29	C2 Val(2S)	1.025407383	-	-0.263813922
30	C2 Ryd(4S)	0.005108488	-	0.795676646
31	C2 Ryd(3S)	0.000557033	-	0.748185358
32	C2 Ryd(5S)	0.000006148	-	23.137974509
33	C2 Val(2p)	1.000426840	-	-0.106240676
34	C2 Ryd(4p)	0.001460642	-	0.705587295
35	C2 Ryd(3p)	0.000665921	-	0.292670764
36	C2 Ryd(5p)	0.000169364	-	2.750688645
37	C2 Val(2p)	0.892532143	-	-0.091608038
38	C2 Ryd(4p)	0.003153188	-	0.666253277
39	C2 Ryd(3p)	0.000303938	-	0.300734313
40	C2 Ryd(5p)	0.000187865	-	2.891949165
41	C2 Val(2p)	1.114227370	-	-0.102176778
42	C2 Ryd(4p)	0.001439321	-	0.699290271
43	C2 Ryd(3p)	0.000171155	-	0.276496050
44	C2 Ryd(5p)	0.000173271	-	2.873688114
45	C2 Ryd(3d)	0.001823722	-	1.742829585
46	C2 Ryd(4d)	0.000187353	-	3.005417569
47	C2 Ryd(3d)	0.001092192	-	1.716347674
48	C2 Ryd(4d)	0.000143509	-	2.854144351
49	C2 Ryd(3d)	0.001045187	-	1.676059588
50	C2 Ryd(4d)	0.000124620	-	2.922705306
51	C2 Ryd(3d)	0.001788043	-	1.850605172
52	C2 Ryd(4d)	0.000141998	-	2.985658669
53	C2 Ryd(3d)	0.001663838	-	1.826504228
54	C2 Ryd(4d)	0.000146610	-	3.035849065
55	O3 Cor(1S)	1.999786840	-	-18.939664184
56	O3 Val(2S)	1.688683617	-	-0.916455425
57	O3 Ryd(3S)	0.003053293	-	0.751221665
58	O3 Ryd(4S)	0.000229791	-	1.541942376
59	O3 Ryd(5S)	0.000000228	-	49.475764172
60	O3 Val(2p)	1.591788848	-	-0.299158467
61	O3 Ryd(3p)	0.003460408	-	0.636179795
62	O3 Ryd(4p)	0.000140329	-	0.937134413
63	O3 Ryd(5p)	0.000015140	-	5.245896013
64	O3 Val(2p)	1.650486938	-	-0.312102914
65	O3 Ryd(3p)	0.001978074	-	0.522446457
66	O3 Ryd(4p)	0.000360101	-	0.834319629
67	O3 Ryd(5p)	0.000025463	-	4.984982225
68	O3 Val(2p)	1.817158668	-	-0.314186269
69	O3 Ryd(3p)	0.001758222	-	0.530423476
70	O3 Ryd(4p)	0.000216485	-	0.902536777
71	O3 Ryd(5p)	0.000025225	-	5.025543678
72	O3 Ryd(3d)	0.000667548	-	2.295719368
73	O3 Ryd(4d)	0.000032253	-	6.968340421
74	O3 Ryd(3d)	0.000951558	-	2.282514265
75	O3 Ryd(4d)	0.000028960	-	6.906510511
76	O3 Ryd(3d)	0.000953231	-	2.208448415
77	O3 Ryd(4d)	0.000019558	-	6.905329361
78	O3 Ryd(3d)	0.000654307	-	2.305609212
79	O3 Ryd(4d)	0.000039068	-	6.974178281
80	O3 Ryd(3d)	0.001283563	-	2.093300321
81	O3 Ryd(4d)	0.000035918	-	6.799724708
82	H4 Val(1S)	0.528443289	-	0.108162787
83	H4 Ryd(2S)	0.000622439	-	0.721778468
84	H4 Ryd(3S)	0.000338204	-	1.921612918
85	H4 Ryd(2p)	0.000988803	-	2.402106699
86	H4 Ryd(2p)	0.001150757	-	1.789818435
87	H4 Ryd(2p)	0.001176494	-	1.934459974
88	H5 Val(1S)	0.836391175	-	-0.003913653
89	H5 Ryd(2S)	0.001496135	-	0.637228771
90	H5 Ryd(3S)	0.000100115	-	2.141552714
91	H5 Ryd(2p)	0.000185582	-	2.248362354
92	H5 Ryd(2p)	0.000268292	-	2.618373211
93	H5 Ryd(2p)	0.000137862	-	2.072617059
94	H6 Val(1S)	0.833357546	-	-0.001011610
95	H6 Ryd(2S)	0.001805912	-	0.685093901
96	H6 Ryd(3S)	0.000115446	-	2.092656059
97	H6 Ryd(2p)	0.000119813	-	2.062363600
98	H6 Ryd(2p)	0.000046858	-	2.038840533
99	H6 Ryd(2p)	0.000377891	-	2.855627663
100	O7 Cor(1S)	1.999796895	-	-18.918030387
101	O7 Val(2S)	1.683549980	-	-0.896032493
102	O7 Ryd(3S)	0.000934959	-	0.998047424
103	O7 Ryd(4S)	0.000168405	-	2.115414774
104	O7 Ryd(5S)	0.000000247	-	49.401767869
105	O7 Val(2p)	1.744802042	-	-0.298125782
106	O7 Ryd(3p)	0.001705257	-	0.609832560
107	O7 Ryd(4p)	0.000258300	-	0.983412885
108	O7 Ryd(5p)	0.000024189	-	5.076449918
109	O7 Val(2p)	1.405592937	-	-0.272092480
110	O7 Ryd(3p)	0.002941034	-	0.597356493
111	O7 Ryd(4p)	0.000222336	-	0.920021139
112	O7 Ryd(5p)	0.000018992	-	5.196059680
113	O7 Val(2p)	1.892865157	-	-0.296455546
114	O7 Ryd(3p)	0.002726051	-	0.544991219
115	O7 Ryd(4p)	0.000133986	-	0.943623402
116	O7 Ryd(5p)	0.000021428	-	4.908346510
117	O7 Ryd(3d)	0.001254826	-	2.459409385
118	O7 Ryd(4d)	0.000072215	-	7.141226846
119	O7 Ryd(3d)	0.001804075	-	2.026833305
120	O7 Ryd(4d)	0.000022400	-	6.829896894
121	O7 Ryd(3d)	0.000404163	-	2.126632059
122	O7 Ryd(4d)	0.000027568	-	6.926271542
123	O7 Ryd(3d)	0.000990686	-	2.204522395
124	O7 Ryd(4d)	0.000018803	-	7.027588085
125	O7 Ryd(3d)	0.001262438	-	2.107867139
126	O7 Ryd(4d)	0.000011876	-	6.875198813
127	H8 Val(1S)	0.525640701	-	0.129635177
128	H8 Ryd(2S)	0.000989223	-	0.983744632
129	H8 Ryd(3S)	0.000479899	-	1.784219056
130	H8 Ryd(2p)	0.001054728	-	2.025463419
131	H8 Ryd(2p)	0.000616040	-	2.514624105
132	H8 Ryd(2p)	0.001371090	-	1.752183827
133	H9 Val(1S)	0.836138512	-	0.007693272
134	H9 Ryd(2S)	0.001757687	-	0.666187635
135	H9 Ryd(3S)	0.000133667	-	2.144626839
136	H9 Ryd(2p)	0.000136106	-	2.081293497
137	H9 Ryd(2p)	0.000058284	-	2.029361785
138	H9 Ryd(2p)	0.000397951	-	2.861062523
139	H10 Val(1S)	0.819061000	-	0.009013700
140	H10 Ryd(2S)	0.000783293	-	0.641319412
141	H10 Ryd(3S)	0.000105590	-	2.144703806
142	H10 Ryd(2p)	0.000210851	-	2.293110383
143	H10 Ryd(2p)	0.000260028	-	2.630742443
144	H10 Ryd(2p)	0.000142072	-	2.085714774

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(29.55%)p2.38(70.35%)d0.00(0.11%)	0.995136344	-	-0.124420208
2	BD(1)C2(C1) 2s(29.55%)p2.38(70.34%)d0.00(0.10%)	1.022110751	-	-0.131740410
3	BD(1)C1(O7) 1s(22.49%)p3.44(77.32%)d0.01(0.19%)	0.680864003	-	-0.086344935
4	BD(1)O7(C1) 7s(29.56%)p2.38(70.32%)d0.00(0.12%)	1.328974073	-	-0.440105532
5	BD(1)C1(H9) 1s(24.44%)p3.09(75.47%)d0.00(0.09%)	1.179365429	-	-0.146690478
6	BD(1)H9(C1) 9s(99.96%)p0.00(0.04%)	0.836450719	-	0.011173161
7	BD(1)C1(H10) 1s(23.92%)p3.18(75.99%)d0.00(0.10%)	1.175907906	-	-0.142634308
8	BD(1)H10(C1) 10s(99.96%)p0.00(0.04%)	0.819385918	-	0.011129762
9	BD(1)C2(O3) 2s(21.63%)p3.61(78.15%)d0.01(0.23%)	0.667312256	-	-0.097755190
10	BD(1)O3(C2) 3s(29.49%)p2.39(70.45%)d0.00(0.06%)	1.346038424	-	-0.458885715
11	BD(1)C2(H5) 2s(24.59%)p3.06(75.31%)d0.00(0.10%)	1.174965343	-	-0.153976495
12	BD(1)H5(C2) 5s(99.96%)p0.00(0.04%)	0.836707713	-	-0.000759612
13	BD(1)C2(H6) 2s(24.62%)p3.06(75.28%)d0.00(0.10%)	1.178186904	-	-0.155234941
14	BD(1)H6(C2) 6s(99.96%)p0.00(0.04%)	0.833654191	-	0.002104011
15	BD(1)O3(H4) 3s(21.08%)p3.74(78.83%)d0.00(0.08%)	1.465942673	-	-0.427217287
16	BD(1)H4(O3) 4s(99.86%)p0.00(0.14%)	0.529179412	-	0.116262573
17	BD(1)O7(H8) 7s(20.88%)p3.79(79.03%)d0.00(0.09%)	1.471354705	-	-0.408849182
18	BD(1)H8(O7) 8s(99.87%)p0.00(0.13%)	0.526310292	-	0.139228435
19	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999253099	-	-10.095060618
20	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999247920	-	-10.102821759
21	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999786270	-	-18.939850893
22	CR(1)O7 s(100.00%)	1.999796428	-	-18.918346346
23	LP(1)O3 s(49.08%)p1.04(50.89%)d0.00(0.04%)	1.984010713	-	-0.628907113
24	LP(2)O3 s(0.40%)p99.99(99.53%)d0.18(0.07%)	1.961702470	-	-0.320707310
25	LP(1)O7 s(49.47%)p1.02(50.49%)d0.00(0.04%)	1.980752548	-	-0.609872141
26	LP(2)O7 s(0.09%)p99.99(99.83%)d0.97(0.09%)	1.956640295	-	-0.297947296
27	RY*(1)C1 s(5.73%)p13.60(77.92%)d2.85(16.35%)	0.005336460	-	0.746040874
28	RY*(2)C1 s(11.99%)p6.83(81.87%)d0.51(6.14%)	0.002988770	-	0.795201518
29	RY*(3)C1 s(25.74%)p0.82(21.21%)d2.06(53.05%)	0.002249422	-	1.363011508
30	RY*(4)C1 s(6.18%)p2.04(12.59%)d13.14(81.23%)	0.001540846	-	1.264397042
31	RY*(5)C1 s(3.64%)p16.07(58.45%)d10.42(37.91%)	0.000808765	-	1.363654317
32	RY*(6)C1 s(50.69%)p0.66(33.47%)d0.31(15.84%)	0.000503826	-	1.023774985
33	RY*(7)C1 s(21.92%)p2.80(61.49%)d0.76(16.59%)	0.000397507	-	1.477164172
34	RY*(8)C1 s(13.19%)p3.32(43.79%)d3.26(43.01%)	0.000199381	-	2.044615609
35	RY*(9)C1 s(6.17%)p7.04(43.43%)d8.17(50.40%)	0.000070953	-	1.436411713
36	RY*(10)C1 s(2.25%)p6.07(13.65%)d37.38(84.10%)	0.000027317	-	2.468084848
37	RY*(11)C1 s(15.26%)p0.97(14.87%)d4.58(69.87%)	0.000024319	-	1.579380476
38	RY*(12)C1 s(13.21%)p6.11(80.69%)d0.46(6.10%)	0.000000327	-	2.297805477
39	RY*(13)C1 s(8.48%)p8.78(74.51%)d2.00(17.00%)	0.000000819	-	2.110159677
40	RY*(14)C1 s(1.80%)p1.22(2.20%)d53.37(96.01%)	0.000000264	-	2.924814457
41	RY*(15)C1 s(98.15%)p0.01(0.53%)d0.01(1.32%)	0.000000001	-	22.872054653
42	RY*(16)C1 s(1.51%)p3.68(5.57%)d61.39(92.91%)	0.000000276	-	2.748564357
43	RY*(17)C1 s(2.44%)p28.12(68.74%)d11.79(28.81%)	0.000001282	-	1.036285025
44	RY*(18)C1 s(0.20%)p14.28(2.89%)d99.99(96.91%)	0.000000060	-	3.049643857
45	RY*(19)C1 s(8.56%)p8.36(71.61%)d2.32(19.83%)	0.000000486	-	2.606844378
46	RY*(20)C1 s(2.08%)p21.26(44.23%)d25.82(53.70%)	0.000000381	-	1.359710793
47	RY*(21)C1 s(0.31%)p99.99(85.55%)d45.11(14.14%)	0.000000419	-	0.778645719
48	RY*(22)C1 s(0.09%)p18.85(1.62%)d99.99(98.30%)	0.000000211	-	2.574132546
49	RY*(1)C2 s(37.44%)p1.30(48.70%)d0.37(13.86%)	0.004403349	-	0.863816235
50	RY*(2)C2 s(1.44%)p39.31(56.43%)d29.35(42.13%)	0.002384260	-	0.709256536
51	RY*(3)C2 s(3.62%)p4.73(17.14%)d21.89(79.24%)	0.001530500	-	1.476352551
52	RY*(4)C2 s(13.53%)p4.08(55.24%)d2.31(31.23%)	0.001432597	-	1.062504773
53	RY*(5)C2 s(8.48%)p5.42(46.00%)d5.37(45.52%)	0.000830265	-	1.384939726
54	RY*(6)C2 s(18.59%)p3.55(65.99%)d0.83(15.42%)	0.000360152	-	2.116790147
55	RY*(7)C2 s(12.35%)p5.46(67.47%)d1.63(20.18%)	0.000299923	-	0.822289900
56	RY*(8)C2 s(3.93%)p11.24(44.15%)d13.22(51.92%)	0.000236206	-	1.958922213
57	RY*(9)C2 s(39.18%)p1.04(40.81%)d0.51(20.02%)	0.000047505	-	0.759431227
58	RY*(10)C2 s(3.46%)p15.08(52.13%)d12.85(44.41%)	0.000030184	-	1.909508502
59	RY*(11)C2 s(2.21%)p41.91(92.52%)d2.39(5.27%)	0.000000582	-	0.348533878
60	RY*(12)C2 s(0.81%)p96.10(78.06%)d26.01(21.13%)	0.000000251	-	2.824891561
61	RY*(13)C2 s(97.99%)p0.01(0.99%)d0.01(1.02%)	0.000000111	-	22.746788102
62	RY*(14)C2 s(3.68%)p6.76(24.88%)d19.42(71.45%)	0.000003385	-	2.468474908
63	RY*(15)C2 s(15.74%)p3.75(58.97%)d1.61(25.28%)	0.000001262	-	1.083818758
64	RY*(16)C2 s(0.97%)p6.26(6.05%)d96.15(92.98%)	0.000000630	-	3.168212614
65	RY*(17)C2 s(9.78%)p2.77(27.04%)d6.46(63.19%)	0.000000362	-	1.578478916
66	RY*(18)C2 s(1.76%)p1.84(3.25%)d53.88(94.99%)	0.000000583	-	3.115229056
67	RY*(19)C2 s(15.00%)p4.58(68.64%)d1.09(16.36%)	0.000006519	-	1.986955323
68	RY*(20)C2 s(1.67%)p2.63(4.39%)d56.18(93.94%)	0.000000868	-	2.976522939
69	RY*(21)C2 s(7.04%)p5.33(37.57%)d7.86(55.38%)	0.000003461	-	1.587923302
70	RY*(22)C2 s(0.96%)p4.68(4.48%)d98.69(94.56%)	0.000000783	-	2.780463149
71	RY*(1)O3 s(37.46%)p1.57(58.64%)d0.10(3.90%)	0.003521571	-	0.752866983
72	RY*(2)O3 s(2.05%)p43.87(89.95%)d3.90(7.99%)	0.001756725	-	0.722645055
73	RY*(3)O3 s(61.03%)p0.47(28.90%)d0.17(10.07%)	0.000574690	-	0.720776588
74	RY*(4)O3 s(1.29%)p63.98(82.47%)d12.60(16.24%)	0.000202404	-	0.900878987
75	RY*(5)O3 s(1.96%)p13.32(26.07%)d36.77(71.97%)	0.000125906	-	1.934007095
76	RY*(6)O3 s(33.99%)p1.09(37.14%)d0.85(28.88%)	0.000084493	-	1.625330409
77	RY*(7)O3 s(3.91%)p17.15(67.15%)d7.39(28.94%)	0.000049016	-	1.445455065
78	RY*(8)O3 s(46.42%)p0.91(42.18%)d0.25(11.39%)	0.000004780	-	1.523224902
79	RY*(9)O3 s(7.43%)p4.14(30.73%)d8.33(61.84%)	0.000014111	-	1.809753019
80	RY*(10)O3 s(0.85%)p99.99(95.84%)d3.89(3.31%)	0.000003958	-	0.934699689
81	RY*(11)O3 s(0.27%)p99.99(98.41%)d4.95(1.32%)	0.000001211	-	5.241280377
82	RY*(12)O3 s(0.06%)p99.99(99.26%)d10.71(0.68%)	0.000001735	-	5.014547653
83	RY*(13)O3 s(99.90%)p0.00(0.07%)d0.00(0.03%)	0.000000007	-	49.503084103
84	RY*(14)O3 s(0.14%)p10.42(1.50%)d99.99(98.35%)	0.000000037	-	6.830384718
85	RY*(15)O3 s(0.61%)p20.27(12.41%)d99.99(86.98%)	0.000005809	-	2.170393562
86	RY*(16)O3 s(0.03%)p40.90(1.26%)d99.99(98.71%)	0.000000407	-	6.793576421
87	RY*(17)O3 s(0.27%)p55.96(15.24%)d99.99(84.49%)	0.000003302	-	1.968228483
88	RY*(18)O3 s(0.23%)p4.24(0.98%)d99.99(98.79%)	0.000000195	-	6.847902364
89	RY*(19)O3 s(0.73%)p99.99(97.09%)d3.00(2.18%)	0.000000764	-	4.809621411
90	RY*(20)O3 s(1.17%)p2.76(3.23%)d81.74(95.60%)	0.000000116	-	6.765526588
91	RY*(21)O3 s(0.05%)p99.99(10.90%)d99.99(89.05%)	0.000001610	-	1.995502869
92	RY*(22)O3 s(0.09%)p9.43(0.87%)d99.99(99.04%)	0.000000237	-	6.812380256
93	RY*(1)H4 s(0.07%)p99.99(99.93%)	0.001643694	-	1.651380943
94	RY*(2)H4 s(26.52%)p2.77(73.48%)	0.001084636	-	1.746621727
95	RY*(3)H4 s(85.15%)p0.17(14.85%)	0.000547927	-	0.706403524
96	RY*(4)H4 s(84.76%)p0.18(15.24%)	0.000243774	-	2.121197366
97	RY*(5)H4 s(3.64%)p26.44(96.36%)	0.000020543	-	2.536073149
98	RY*(1)H5 s(98.99%)p0.01(1.01%)	0.001523751	-	0.652793084
99	RY*(2)H5 s(31.84%)p2.14(68.16%)	0.000164901	-	1.991972598
100	RY*(3)H5 s(37.99%)p1.63(62.01%)	0.000092118	-	2.256828884
101	RY*(4)H5 s(25.64%)p2.90(74.36%)	0.000042213	-	2.398511383
102	RY*(5)H5 s(5.57%)p16.95(94.43%)	0.000048464	-	2.414874117
103	RY*(1)H6 s(99.07%)p0.01(0.93%)	0.001836568	-	0.698656252
104	RY*(2)H6 s(42.37%)p1.36(57.63%)	0.000155127	-	2.000988250
105	RY*(3)H6 s(47.62%)p1.10(52.38%)	0.000095919	-	2.106654828
106	RY*(4)H6 s(7.19%)p12.91(92.81%)	0.000058843	-	2.809294254
107	RY*(5)H6 s(3.78%)p25.45(96.22%)	0.000022820	-	2.115872550
108	RY*(1)O7 s(1.15%)p81.88(94.25%)d4.00(4.60%)	0.002653185	-	0.683969222
109	RY*(2)O7 s(3.21%)p24.96(80.08%)d5.21(16.71%)	0.000903786	-	1.003059987
110	RY*(3)O7 s(35.22%)p1.48(52.20%)d0.36(12.59%)	0.000263431	-	1.056702867
111	RY*(4)O7 s(8.50%)p9.79(83.19%)d0.98(8.31%)	0.000138907	-	1.066650222
112	RY*(5)O7 s(29.64%)p1.28(37.98%)d1.09(32.38%)	0.000067671	-	1.576850956
113	RY*(6)O7 s(26.23%)p1.91(50.08%)d0.90(23.68%)	0.000039133	-	1.130156123
114	RY*(7)O7 s(8.09%)p2.68(21.63%)d8.69(70.28%)	0.000022068	-	2.250634395
115	RY*(8)O7 s(99.90%)p0.00(0.08%)d0.00(0.02%)	0.000000004	-	49.448707524
116	RY*(9)O7 s(1.02%)p95.34(97.50%)d1.44(1.48%)	0.000000164	-	5.096902092
117	RY*(10)O7 s(0.22%)p99.99(96.53%)d15.02(3.26%)	0.000001587	-	4.945137598
118	RY*(11)O7 s(5.76%)p15.78(90.81%)d0.60(3.44%)	0.000001122	-	0.999595653
119	RY*(12)O7 s(0.13%)p99.99(98.80%)d8.24(1.07%)	0.000000346	-	4.913523137
120	RY*(13)O7 s(0.88%)p52.65(46.15%)d60.45(52.98%)	0.000003098	-	1.720581636
121	RY*(14)O7 s(0.06%)p12.19(0.74%)d99.99(99.20%)	0.000000127	-	7.079671095
122	RY*(15)O7 s(2.00%)p2.87(5.75%)d46.04(92.24%)	0.000005042	-	2.136354772
123	RY*(16)O7 s(0.09%)p2.73(0.26%)d99.99(99.65%)	0.000000213	-	6.845829514
124	RY*(17)O7 s(0.98%)p9.27(9.05%)d92.20(89.98%)	0.000003236	-	1.943467303
125	RY*(18)O7 s(0.07%)p18.90(1.25%)d99.99(98.68%)	0.000000178	-	6.801932526
126	RY*(19)O7 s(74.05%)p0.23(17.23%)d0.12(8.72%)	0.000004342	-	1.902372100
127	RY*(20)O7 s(0.68%)p7.06(4.83%)d99.99(94.49%)	0.000000266	-	6.507107523
128	RY*(21)O7 s(1.95%)p5.88(11.48%)d44.35(86.57%)	0.000004939	-	2.017120877
129	RY*(22)O7 s(0.19%)p2.53(0.48%)d99.99(99.33%)	0.000000352	-	6.888827025
130	RY*(1)H8 s(3.11%)p31.15(96.89%)	0.001562250	-	1.700739478
131	RY*(2)H8 s(70.62%)p0.42(29.38%)	0.001139961	-	1.243308803
132	RY*(3)H8 s(31.32%)p2.19(68.68%)	0.000679243	-	1.529898381
133	RY*(4)H8 s(91.63%)p0.09(8.37%)	0.000450930	-	1.906852268
134	RY*(5)H8 s(3.46%)p27.89(96.54%)	0.000009005	-	2.669842851
135	RY*(1)H9 s(99.96%)p0.00(0.04%)	0.001779622	-	0.666953643
136	RY*(2)H9 s(46.38%)p1.16(53.62%)	0.000191707	-	2.049754881
137	RY*(3)H9 s(47.85%)p1.09(52.15%)	0.000086085	-	2.421985790
138	RY*(4)H9 s(5.83%)p16.15(94.17%)	0.000062718	-	2.568263350
139	RY*(5)H9 s(0.01%)p1.00(99.99%)	0.000051356	-	2.072094726
140	RY*(1)H10 s(97.87%)p0.02(2.13%)	0.000800750	-	0.702440432
141	RY*(2)H10 s(28.77%)p2.48(71.23%)	0.000158994	-	2.004866301
142	RY*(3)H10 s(13.44%)p6.44(86.56%)	0.000112831	-	2.063933102
143	RY*(4)H10 s(53.11%)p0.88(46.89%)	0.000084110	-	2.135853925
144	RY*(5)H10 s(6.84%)p13.62(93.16%)	0.000020230	-	2.886380995

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	289, 290	1.990069279	-	-0.634051957
2	BD(1)C1-O7	291, 292	1.995334038	-	-0.818706713
3	BD(1)C1-H9	293, 294	1.985537903	-	-0.508549826
4	BD(1)C1-H10	295, 296	1.978204799	-	-0.511351172
5	BD(1)C2-O3	297, 298	1.995700300	-	-0.823640626
6	BD(1)C2-H5	299, 300	1.984334478	-	-0.520581729
7	BD(1)C2-H6	301, 302	1.986944030	-	-0.521157650
8	BD(1)O3-H4	303, 304	1.990131713	-	-0.733014439
9	BD(1)O7-H8	305, 306	1.988864639	-	-0.708176535
10	CR(1)C1	307	1.999253099	-	-10.095060618
11	CR(1)C2	308	1.999247920	-	-10.102821759
12	CR(1)O3	309	1.999786270	-	-18.939850893
13	CR(1)O7	310	1.999796428	-	-18.918346346
14	LP(1)O3	311	1.984010712	-	-0.628907113
15	LP(2)O3	312	1.961702470	-	-0.320707310
16	LP(1)O7	313	1.980752548	-	-0.609872141
17	LP(2)O7	314	1.956640295	-	-0.297947296
18	RY*(1)C1	315	0.005336460	-	0.746040874
19	RY*(2)C1	316	0.002988770	-	0.795201518
20	RY*(3)C1	317	0.002249422	-	1.363011508
21	RY*(4)C1	318	0.001540846	-	1.264397042
22	RY*(5)C1	319	0.000808765	-	1.363654317
23	RY*(6)C1	320	0.000503826	-	1.023774985
24	RY*(7)C1	321	0.000397507	-	1.477164172
25	RY*(8)C1	322	0.000199381	-	2.044615609
26	RY*(9)C1	323	0.000070953	-	1.436411713
27	RY*(10)C1	324	0.000027317	-	2.468084848
28	RY*(11)C1	325	0.000024319	-	1.579380476
29	RY*(12)C1	326	0.000000327	-	2.297805477
30	RY*(13)C1	327	0.000000819	-	2.110159677
31	RY*(14)C1	328	0.000000264	-	2.924814457
32	RY*(15)C1	329	0.000000001	-	22.872054653
33	RY*(16)C1	330	0.000000276	-	2.748564357
34	RY*(17)C1	331	0.000001282	-	1.036285025
35	RY*(18)C1	332	0.000000060	-	3.049643857
36	RY*(19)C1	333	0.000000486	-	2.606844378
37	RY*(20)C1	334	0.000000381	-	1.359710793
38	RY*(21)C1	335	0.000000419	-	0.778645719
39	RY*(22)C1	336	0.000000211	-	2.574132546
40	RY*(1)C2	337	0.004403349	-	0.863816235
41	RY*(2)C2	338	0.002384260	-	0.709256536
42	RY*(3)C2	339	0.001530500	-	1.476352551
43	RY*(4)C2	340	0.001432597	-	1.062504773
44	RY*(5)C2	341	0.000830265	-	1.384939726
45	RY*(6)C2	342	0.000360152	-	2.116790147
46	RY*(7)C2	343	0.000299923	-	0.822289900
47	RY*(8)C2	344	0.000236206	-	1.958922213
48	RY*(9)C2	345	0.000047505	-	0.759431227
49	RY*(10)C2	346	0.000030184	-	1.909508502
50	RY*(11)C2	347	0.000000582	-	0.348533878
51	RY*(12)C2	348	0.000000251	-	2.824891561
52	RY*(13)C2	349	0.000000111	-	22.746788102
53	RY*(14)C2	350	0.000003385	-	2.468474908
54	RY*(15)C2	351	0.000001262	-	1.083818758
55	RY*(16)C2	352	0.000000630	-	3.168212614
56	RY*(17)C2	353	0.000000362	-	1.578478916
57	RY*(18)C2	354	0.000000583	-	3.115229056
58	RY*(19)C2	355	0.000006519	-	1.986955323
59	RY*(20)C2	356	0.000000868	-	2.976522939
60	RY*(21)C2	357	0.000003461	-	1.587923302
61	RY*(22)C2	358	0.000000783	-	2.780463149
62	RY*(1)O3	359	0.003521571	-	0.752866983
63	RY*(2)O3	360	0.001756725	-	0.722645055
64	RY*(3)O3	361	0.000574690	-	0.720776588
65	RY*(4)O3	362	0.000202404	-	0.900878987
66	RY*(5)O3	363	0.000125906	-	1.934007095
67	RY*(6)O3	364	0.000084493	-	1.625330409
68	RY*(7)O3	365	0.000049016	-	1.445455065
69	RY*(8)O3	366	0.000004780	-	1.523224902
70	RY*(9)O3	367	0.000014111	-	1.809753019
71	RY*(10)O3	368	0.000003958	-	0.934699689
72	RY*(11)O3	369	0.000001211	-	5.241280377
73	RY*(12)O3	370	0.000001735	-	5.014547653
74	RY*(13)O3	371	0.000000007	-	49.503084103
75	RY*(14)O3	372	0.000000037	-	6.830384718
76	RY*(15)O3	373	0.000005809	-	2.170393562
77	RY*(16)O3	374	0.000000407	-	6.793576421
78	RY*(17)O3	375	0.000003302	-	1.968228483
79	RY*(18)O3	376	0.000000195	-	6.847902364
80	RY*(19)O3	377	0.000000764	-	4.809621411
81	RY*(20)O3	378	0.000000116	-	6.765526588
82	RY*(21)O3	379	0.000001610	-	1.995502869
83	RY*(22)O3	380	0.000000237	-	6.812380256
84	RY*(1)H4	381	0.001643694	-	1.651380943
85	RY*(2)H4	382	0.001084636	-	1.746621727
86	RY*(3)H4	383	0.000547927	-	0.706403524
87	RY*(4)H4	384	0.000243774	-	2.121197366
88	RY*(5)H4	385	0.000020543	-	2.536073149
89	RY*(1)H5	386	0.001523751	-	0.652793084
90	RY*(2)H5	387	0.000164901	-	1.991972598
91	RY*(3)H5	388	0.000092118	-	2.256828884
92	RY*(4)H5	389	0.000042213	-	2.398511383
93	RY*(5)H5	390	0.000048464	-	2.414874117
94	RY*(1)H6	391	0.001836568	-	0.698656252
95	RY*(2)H6	392	0.000155127	-	2.000988250
96	RY*(3)H6	393	0.000095919	-	2.106654828
97	RY*(4)H6	394	0.000058843	-	2.809294254
98	RY*(5)H6	395	0.000022820	-	2.115872550
99	RY*(1)O7	396	0.002653185	-	0.683969222
100	RY*(2)O7	397	0.000903786	-	1.003059987
101	RY*(3)O7	398	0.000263431	-	1.056702867
102	RY*(4)O7	399	0.000138907	-	1.066650222
103	RY*(5)O7	400	0.000067671	-	1.576850956
104	RY*(6)O7	401	0.000039133	-	1.130156123
105	RY*(7)O7	402	0.000022068	-	2.250634395
106	RY*(8)O7	403	0.000000004	-	49.448707524
107	RY*(9)O7	404	0.000000164	-	5.096902092
108	RY*(10)O7	405	0.000001587	-	4.945137598
109	RY*(11)O7	406	0.000001122	-	0.999595653
110	RY*(12)O7	407	0.000000346	-	4.913523137
111	RY*(13)O7	408	0.000003098	-	1.720581636
112	RY*(14)O7	409	0.000000127	-	7.079671095
113	RY*(15)O7	410	0.000005042	-	2.136354772
114	RY*(16)O7	411	0.000000213	-	6.845829514
115	RY*(17)O7	412	0.000003236	-	1.943467303
116	RY*(18)O7	413	0.000000178	-	6.801932526
117	RY*(19)O7	414	0.000004342	-	1.902372100
118	RY*(20)O7	415	0.000000266	-	6.507107523
119	RY*(21)O7	416	0.000004939	-	2.017120877
120	RY*(22)O7	417	0.000000352	-	6.888827025
121	RY*(1)H8	418	0.001562250	-	1.700739478
122	RY*(2)H8	419	0.001139961	-	1.243308803
123	RY*(3)H8	420	0.000679243	-	1.529898381
124	RY*(4)H8	421	0.000450930	-	1.906852268
125	RY*(5)H8	422	0.000009005	-	2.669842851
126	RY*(1)H9	423	0.001779622	-	0.666953643
127	RY*(2)H9	424	0.000191707	-	2.049754881
128	RY*(3)H9	425	0.000086085	-	2.421985790
129	RY*(4)H9	426	0.000062718	-	2.568263350
130	RY*(5)H9	427	0.000051356	-	2.072094726
131	RY*(1)H10	428	0.000800750	-	0.702440432
132	RY*(2)H10	429	0.000158994	-	2.004866301
133	RY*(3)H10	430	0.000112831	-	2.063933102
134	RY*(4)H10	431	0.000084110	-	2.135853925
135	RY*(5)H10	432	0.000020230	-	2.886380995
136	BD*(1)C1-C2		0.027177815	-	0.377891339
137	BD*(1)C1-O7		0.014504038	-	0.292256246
138	BD*(1)C1-H9		0.030278245	-	0.373032509
139	BD*(1)C1-H10		0.017089024	-	0.379846626
140	BD*(1)C2-O3		0.017650380	-	0.266999721
141	BD*(1)C2-H5		0.027338578	-	0.365845623
142	BD*(1)C2-H6		0.024897064	-	0.368026720
143	BD*(1)O3-H4		0.004990372	-	0.422059725
144	BD*(1)O7-H8		0.008800359	-	0.438555788

THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900)