WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Acetonitrile)
Method	B3LYP
Stoichiometry	C2H3O2(1-)
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-228.709498024 Hartree
Dipole Moment	5.3130 Debye
Server	class (226157)
CPU time	18.3 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	11.6185304	0.38755245804
b	9.9073273	0.33047286667
c	5.5296871	0.18445050742

Atom	Symbol	Charge
1	C	-0.378809
2	C	0.523602
3	O	-0.751925
4	O	-0.742686
5	H	0.110356
6	H	0.119731
7	H	0.119731

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-19.04979
2	-	2	-	-19.04811
3	-	2	-	-10.24113
4	-	2	-	-10.14424
5	-	2	-	-1.00928
6	-	2	-	-0.92033
7	-	2	-	-0.70049
8	-	2	-	-0.48536
9	-	2	-	-0.41895
10	-	2	-	-0.41408
11	-	2	-	-0.4129
12	-	2	-	-0.3683
13	-	2	-	-0.34308
14	-	2	-	-0.24277
15	-	2	-	-0.23147
16	-	2	-	-0.22087
17	-	0	-	0.01377
18	-	0	-	0.04485
19	-	0	-	0.05206
20	-	0	-	0.05343
21	-	0	-	0.06894
22	-	0	-	0.08124
23	-	0	-	0.08257
24	-	0	-	0.09146
25	-	0	-	0.1316
26	-	0	-	0.1557
27	-	0	-	0.16418
28	-	0	-	0.19943
29	-	0	-	0.2249
30	-	0	-	0.22667
31	-	0	-	0.23411
32	-	0	-	0.25512
33	-	0	-	0.27059
34	-	0	-	0.28486
35	-	0	-	0.2931
36	-	0	-	0.31792
37	-	0	-	0.32334
38	-	0	-	0.43406
39	-	0	-	0.43558
40	-	0	-	0.46101
41	-	0	-	0.49287
42	-	0	-	0.52165
43	-	0	-	0.57157
44	-	0	-	0.59081
45	-	0	-	0.62955
46	-	0	-	0.65754
47	-	0	-	0.68664
48	-	0	-	0.69531
49	-	0	-	0.71427
50	-	0	-	0.77539
51	-	0	-	0.84348
52	-	0	-	0.86225
53	-	0	-	0.91357
54	-	0	-	1.03484
55	-	0	-	1.05893
56	-	0	-	1.06971
57	-	0	-	1.07277
58	-	0	-	1.08495
59	-	0	-	1.156
60	-	0	-	1.17355
61	-	0	-	1.17432
62	-	0	-	1.19568
63	-	0	-	1.20009
64	-	0	-	1.30548
65	-	0	-	1.36067
66	-	0	-	1.46925
67	-	0	-	1.50224
68	-	0	-	1.57026
69	-	0	-	1.59088
70	-	0	-	1.66332
71	-	0	-	1.68524
72	-	0	-	1.71943
73	-	0	-	1.74403
74	-	0	-	1.80949
75	-	0	-	1.85891
76	-	0	-	1.95996
77	-	0	-	2.01574
78	-	0	-	2.1146
79	-	0	-	2.13324
80	-	0	-	2.23844
81	-	0	-	2.27987
82	-	0	-	2.35192
83	-	0	-	2.39183
84	-	0	-	2.47351
85	-	0	-	2.51455
86	-	0	-	2.53677
87	-	0	-	2.65877
88	-	0	-	2.69023
89	-	0	-	2.72445
90	-	0	-	2.84583
91	-	0	-	2.88197
92	-	0	-	3.10255
93	-	0	-	3.19771
94	-	0	-	3.28526
95	-	0	-	3.32987
96	-	0	-	3.34898
97	-	0	-	3.40483
98	-	0	-	3.45246
99	-	0	-	3.4897
100	-	0	-	3.51926
101	-	0	-	3.58278
102	-	0	-	3.75861
103	-	0	-	3.88623
104	-	0	-	4.22348
105	-	0	-	4.2609
106	-	0	-	4.34673
107	-	0	-	5.06762
108	-	0	-	5.09874
109	-	0	-	5.18185
110	-	0	-	5.26339
111	-	0	-	5.75785
112	-	0	-	6.09535
113	-	0	-	6.81107
114	-	0	-	6.85915
115	-	0	-	6.89186
116	-	0	-	6.9032
117	-	0	-	7.06654
118	-	0	-	7.14406
119	-	0	-	7.15332
120	-	0	-	7.26243
121	-	0	-	7.2704
122	-	0	-	7.37622
123	-	0	-	23.98913
124	-	0	-	24.11232
125	-	0	-	50.0001
126	-	0	-	50.0522
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.68743
2	C	0.77507
3	O	-0.84241
4	O	-0.84986
5	H	0.19469
6	H	0.20497
7	H	0.20497

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999280119	-	-10.007597264
2	C1 Val(2S)	1.131291321	-	-0.245534666
3	C1 Ryd(4S)	0.000943215	-	1.039719567
4	C1 Ryd(3S)	0.000042118	-	0.687180036
5	C1 Ryd(5S)	0.000001420	-	23.405034411
6	C1 Val(2p)	1.205556857	-	-0.071089791
7	C1 Ryd(4p)	0.002503775	-	0.669792701
8	C1 Ryd(3p)	0.000055213	-	0.522251698
9	C1 Ryd(5p)	0.000049362	-	2.952731886
10	C1 Val(2p)	1.132018811	-	-0.088821532
11	C1 Ryd(4p)	0.001933557	-	0.596137586
12	C1 Ryd(3p)	0.000194126	-	0.527329857
13	C1 Ryd(5p)	0.000103270	-	2.786928846
14	C1 Val(2p)	1.206045401	-	-0.080405424
15	C1 Ryd(4p)	0.000311398	-	0.560910129
16	C1 Ryd(3p)	0.000040525	-	0.469088517
17	C1 Ryd(5p)	0.000024449	-	2.840328865
18	C1 Ryd(3d)	0.001443318	-	1.446650929
19	C1 Ryd(4d)	0.000126638	-	3.139034447
20	C1 Ryd(3d)	0.001533163	-	1.445783765
21	C1 Ryd(4d)	0.000143823	-	3.131860212
22	C1 Ryd(3d)	0.000533825	-	1.305864695
23	C1 Ryd(4d)	0.000058052	-	3.022247730
24	C1 Ryd(3d)	0.002035691	-	1.750294760
25	C1 Ryd(4d)	0.000073926	-	3.253096716
26	C1 Ryd(3d)	0.000988628	-	1.535302734
27	C1 Ryd(4d)	0.000094651	-	3.201010600
28	C2 Cor(1S)	1.999592098	-	-10.126912329
29	C2 Val(2S)	0.768172334	-	-0.073702431
30	C2 Ryd(3S)	0.005356752	-	0.836274763
31	C2 Ryd(4S)	0.000085634	-	1.284940185
32	C2 Ryd(5S)	0.000044270	-	22.143011747
33	C2 Val(2p)	0.748792523	-	0.050842028
34	C2 Ryd(4p)	0.021301091	-	1.155592015
35	C2 Ryd(3p)	0.000552717	-	0.545250839
36	C2 Ryd(5p)	0.000131129	-	2.290738638
37	C2 Val(2p)	0.900986347	-	-0.007513706
38	C2 Ryd(4p)	0.011528995	-	1.288513665
39	C2 Ryd(3p)	0.001150800	-	0.531789944
40	C2 Ryd(5p)	0.000154019	-	2.049038434
41	C2 Val(2p)	0.757056477	-	-0.069211128
42	C2 Ryd(4p)	0.002444257	-	0.854172742
43	C2 Ryd(3p)	0.000188552	-	0.415305356
44	C2 Ryd(5p)	0.000335160	-	2.252735697
45	C2 Ryd(4d)	0.001830354	-	3.511255854
46	C2 Ryd(3d)	0.000032605	-	2.864612851
47	C2 Ryd(4d)	0.001695454	-	3.066771310
48	C2 Ryd(3d)	0.000024003	-	2.366716033
49	C2 Ryd(4d)	0.000510018	-	2.826714468
50	C2 Ryd(3d)	0.000036055	-	2.210768801
51	C2 Ryd(4d)	0.002419541	-	3.470147189
52	C2 Ryd(3d)	0.000020766	-	3.098582806
53	C2 Ryd(4d)	0.000267634	-	3.051186567
54	C2 Ryd(3d)	0.000223105	-	2.282293758
55	O3 Cor(1S)	1.999769223	-	-18.805783995
56	O3 Val(2S)	1.726705582	-	-0.845666051
57	O3 Ryd(3S)	0.001770575	-	0.940424136
58	O3 Ryd(4S)	0.000215735	-	1.538291803
59	O3 Ryd(5S)	0.000000145	-	49.640976120
60	O3 Val(2p)	1.651759995	-	-0.243566881
61	O3 Ryd(3p)	0.002338915	-	0.488018023
62	O3 Ryd(4p)	0.000098066	-	1.348133210
63	O3 Ryd(5p)	0.000060985	-	5.438146384
64	O3 Val(2p)	1.820297086	-	-0.227393345
65	O3 Ryd(3p)	0.003914852	-	0.506392836
66	O3 Ryd(4p)	0.000022510	-	1.292837419
67	O3 Ryd(5p)	0.000031042	-	5.221653352
68	O3 Val(2p)	1.616730930	-	-0.216725538
69	O3 Ryd(3p)	0.001229482	-	0.426819061
70	O3 Ryd(4p)	0.000069885	-	1.019274623
71	O3 Ryd(5p)	0.000000691	-	5.035488694
72	O3 Ryd(3d)	0.005312416	-	1.940728964
73	O3 Ryd(4d)	0.000030157	-	7.014025749
74	O3 Ryd(3d)	0.003406547	-	1.619655769
75	O3 Ryd(4d)	0.000018751	-	6.896791287
76	O3 Ryd(3d)	0.001578439	-	1.552117492
77	O3 Ryd(4d)	0.000020833	-	6.832274191
78	O3 Ryd(3d)	0.005253920	-	1.831949601
79	O3 Ryd(4d)	0.000065613	-	7.003992060
80	O3 Ryd(3d)	0.001695577	-	1.728100036
81	O3 Ryd(4d)	0.000010019	-	6.907976874
82	O4 Cor(1S)	1.999769185	-	-18.804876602
83	O4 Val(2S)	1.727322097	-	-0.844744986
84	O4 Ryd(3S)	0.001608725	-	0.876378209
85	O4 Ryd(4S)	0.000210330	-	1.610927513
86	O4 Ryd(5S)	0.000000095	-	49.625480978
87	O4 Val(2p)	1.628072407	-	-0.244764536
88	O4 Ryd(3p)	0.002290703	-	0.500773911
89	O4 Ryd(4p)	0.000104700	-	1.306077583
90	O4 Ryd(5p)	0.000069288	-	5.470417389
91	O4 Val(2p)	1.838705378	-	-0.224189142
92	O4 Ryd(3p)	0.004249718	-	0.510075239
93	O4 Ryd(4p)	0.000027473	-	1.283302507
94	O4 Ryd(5p)	0.000026095	-	5.164069142
95	O4 Val(2p)	1.629043685	-	-0.216037201
96	O4 Ryd(3p)	0.001115893	-	0.452374154
97	O4 Ryd(4p)	0.000062007	-	1.027102610
98	O4 Ryd(5p)	0.000000309	-	5.006561467
99	O4 Ryd(3d)	0.005001034	-	1.923006169
100	O4 Ryd(4d)	0.000039086	-	7.018460103
101	O4 Ryd(3d)	0.003598613	-	1.624423320
102	O4 Ryd(4d)	0.000019318	-	6.905692825
103	O4 Ryd(3d)	0.001221944	-	1.549745680
104	O4 Ryd(4d)	0.000020660	-	6.827095430
105	O4 Ryd(3d)	0.005491861	-	1.856914210
106	O4 Ryd(4d)	0.000062514	-	7.004344265
107	O4 Ryd(3d)	0.001717790	-	1.733691456
108	O4 Ryd(4d)	0.000008586	-	6.912236918
109	H5 Val(1S)	0.803838696	-	0.051019695
110	H5 Ryd(2S)	0.000907116	-	0.638604161
111	H5 Ryd(3S)	0.000109415	-	2.144284247
112	H5 Ryd(2p)	0.000231492	-	2.709309690
113	H5 Ryd(2p)	0.000117076	-	2.190991161
114	H5 Ryd(2p)	0.000110078	-	1.915250675
115	H6 Val(1S)	0.793737966	-	0.044486812
116	H6 Ryd(2S)	0.000735824	-	0.561000591
117	H6 Ryd(3S)	0.000096142	-	2.210660827
118	H6 Ryd(2p)	0.000135339	-	2.130513473
119	H6 Ryd(2p)	0.000143978	-	2.105292351
120	H6 Ryd(2p)	0.000180412	-	2.502109863
121	H7 Val(1S)	0.793737966	-	0.044486812
122	H7 Ryd(2S)	0.000735824	-	0.561000591
123	H7 Ryd(3S)	0.000096142	-	2.210660827
124	H7 Ryd(2p)	0.000135339	-	2.130513473
125	H7 Ryd(2p)	0.000143978	-	2.105292351
126	H7 Ryd(2p)	0.000180412	-	2.502109863

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(27.51%)p2.63(72.34%)d0.01(0.15%)	1.098302340	-	-0.116299077
2	BD(1)C2(C1) 2s(34.35%)p1.91(65.59%)d0.00(0.06%)	0.975025563	-	-0.082741847
3	BD(1)C1(H5) 1s(24.86%)p3.02(75.05%)d0.00(0.09%)	1.195329082	-	-0.116308277
4	BD(1)H5(C1) 5s(99.98%)p0.00(0.02%)	0.804022816	-	0.052597357
5	BD(1)C1(H6) 1s(23.80%)p3.20(76.11%)d0.00(0.10%)	1.193356089	-	-0.119464420
6	BD(1)H6(C1) 6s(99.98%)p0.00(0.02%)	0.793904122	-	0.045794546
7	BD(1)C1(H7) 1s(23.80%)p3.20(76.11%)d0.00(0.10%)	1.193356089	-	-0.119464420
8	BD(1)H7(C1) 7s(99.98%)p0.00(0.02%)	0.793904122	-	0.045794546
9	BD(1)C2(O3) 2s(32.92%)p2.03(66.98%)d0.00(0.10%)	0.724313065	-	0.044025325
10	BD(1)O3(C2) 3s(38.54%)p1.58(61.00%)d0.01(0.46%)	1.326861740	-	-0.421028744
11	BD(2)C2(O3) 2s(0.00%)p1.00(99.82%)d0.00(0.18%)	0.758435569	-	-0.070194561
12	BD(2)O3(C2) 3s(0.00%)p1.00(99.70%)d0.00(0.30%)	1.621588880	-	-0.218530005
13	BD(1)C2(O4) 2s(32.79%)p2.05(67.11%)d0.00(0.10%)	0.723764730	-	0.044012046
14	BD(1)O4(C2) 4s(38.47%)p1.59(61.07%)d0.01(0.46%)	1.326633807	-	-0.420420160
15	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999276824	-	-10.007708718
16	CR(1)C2 s(100.00%)	1.999592248	-	-10.126751544
17	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999767589	-	-18.807140012
18	CR(1)O4 s(100.00%)p0.00(0.00%)	1.999767581	-	-18.806208865
19	LP(1)O3 s(61.41%)p0.63(38.53%)d0.00(0.06%)	1.979017732	-	-0.668426365
20	LP(2)O3 s(0.02%)p99.99(99.74%)d9.46(0.23%)	1.907471463	-	-0.221924000
21	LP(1)O4 s(61.49%)p0.63(38.45%)d0.00(0.06%)	1.979374506	-	-0.667573712
22	LP(2)O4 s(0.02%)p99.99(99.75%)d14.96(0.24%)	1.902845481	-	-0.220324719
23	LP(3)O4 s(0.00%)p1.00(99.71%)d0.00(0.29%)	1.633752958	-	-0.218045894
24	RY*(1)C1 s(9.49%)p8.94(84.90%)d0.59(5.61%)	0.002791647	-	0.813946108
25	RY*(2)C1 s(25.61%)p2.64(67.56%)d0.27(6.83%)	0.002570837	-	0.833446345
26	RY*(3)C1 s(1.09%)p13.00(14.20%)d77.57(84.71%)	0.000984252	-	0.960968958
27	RY*(4)C1 s(0.00%)p1.00(36.06%)d1.77(63.94%)	0.000882388	-	0.689353726
28	RY*(5)C1 s(9.72%)p4.61(44.80%)d4.68(45.47%)	0.000213088	-	0.902584122
29	RY*(6)C1 s(0.00%)p1.00(16.54%)d5.05(83.46%)	0.000199842	-	1.439774349
30	RY*(7)C1 s(23.50%)p2.00(47.09%)d1.25(29.41%)	0.000140678	-	1.541156725
31	RY*(8)C1 s(12.83%)p4.26(54.67%)d2.53(32.50%)	0.000006386	-	0.945368390
32	RY*(9)C1 s(30.56%)p2.07(63.26%)d0.20(6.18%)	0.000003048	-	1.833920603
33	RY*(10)C1 s(0.00%)p1.00(55.97%)d0.79(44.03%)	0.000000000	-	0.913331572
34	RY*(11)C1 s(0.00%)p1.00(83.68%)d0.19(16.32%)	-0.000000000	-	0.648980599
35	RY*(12)C1 s(0.00%)p1.00(99.47%)d0.01(0.53%)	0.000000000	-	2.924522518
36	RY*(13)C1 s(99.80%)p0.00(0.13%)d0.00(0.07%)	0.000000009	-	23.312276875
37	RY*(14)C1 s(0.88%)p4.18(3.70%)d99.99(95.42%)	0.000000743	-	3.227440253
38	RY*(15)C1 s(3.47%)p5.97(20.74%)d21.81(75.79%)	0.000002687	-	2.297917583
39	RY*(16)C1 s(0.00%)p1.00(7.92%)d11.63(92.08%)	0.000000000	-	3.296848467
40	RY*(17)C1 s(0.00%)p1.00(95.91%)d0.04(4.09%)	0.000004349	-	0.607413186
41	RY*(18)C1 s(0.00%)p1.00(0.50%)d99.99(99.50%)	-0.000000000	-	2.859945411
42	RY*(19)C1 s(0.07%)p99.99(97.39%)d37.74(2.54%)	0.000001512	-	2.776688021
43	RY*(20)C1 s(0.18%)p5.62(0.99%)d99.99(98.83%)	0.000001443	-	3.335042981
44	RY*(21)C1 s(80.45%)p0.04(3.17%)d0.20(16.37%)	0.000002703	-	0.834616589
45	RY*(22)C1 s(2.37%)p0.74(1.76%)d40.53(95.87%)	0.000000614	-	3.278833539
46	RY*(1)C2 s(0.02%)p99.99(99.30%)d40.71(0.68%)	0.020492421	-	1.180850299
47	RY*(2)C2 s(21.04%)p3.49(73.45%)d0.26(5.51%)	0.014202621	-	1.247793072
48	RY*(3)C2 s(12.14%)p2.48(30.16%)d4.75(57.69%)	0.003001179	-	2.169759068
49	RY*(4)C2 s(0.00%)p1.00(0.19%)d99.99(99.81%)	0.002823848	-	2.913419632
50	RY*(5)C2 s(0.01%)p99.99(25.74%)d99.99(74.25%)	0.001810923	-	2.516809378
51	RY*(6)C2 s(0.00%)p1.00(64.28%)d0.56(35.72%)	0.001030560	-	1.133522057
52	RY*(7)C2 s(66.03%)p0.40(26.72%)d0.11(7.25%)	0.000204806	-	2.811222692
53	RY*(8)C2 s(21.66%)p2.29(49.68%)d1.32(28.66%)	0.000136315	-	4.058316514
54	RY*(9)C2 s(6.54%)p10.95(71.63%)d3.34(21.83%)	0.000065244	-	2.611956346
55	RY*(10)C2 s(4.12%)p16.84(69.44%)d6.41(26.44%)	0.000019281	-	1.383882528
56	RY*(11)C2 s(0.00%)p1.00(99.27%)d0.01(0.73%)	-0.000000000	-	0.450344333
57	RY*(12)C2 s(0.00%)p1.00(97.80%)d0.02(2.20%)	-0.000000000	-	2.500332737
58	RY*(13)C2 s(84.38%)p0.13(10.97%)d0.06(4.66%)	0.000000252	-	1.417877692
59	RY*(14)C2 s(0.65%)p9.34(6.05%)d99.99(93.30%)	0.000000032	-	2.841166043
60	RY*(15)C2 s(3.07%)p29.85(91.72%)d1.70(5.21%)	0.000000343	-	2.072643513
61	RY*(16)C2 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000000000	-	2.511075153
62	RY*(17)C2 s(0.00%)p1.00(36.33%)d1.75(63.67%)	-0.000000000	-	2.117444461
63	RY*(18)C2 s(0.00%)p1.00(2.27%)d43.14(97.73%)	-0.000000000	-	2.368029464
64	RY*(19)C2 s(76.81%)p0.17(13.12%)d0.13(10.07%)	0.000007239	-	17.574237576
65	RY*(20)C2 s(1.12%)p3.19(3.58%)d84.80(95.29%)	0.000000228	-	3.176619485
66	RY*(21)C2 s(2.20%)p5.76(12.67%)d38.70(85.13%)	0.000004643	-	2.963560168
67	RY*(22)C2 s(0.14%)p99.99(16.10%)d99.99(83.76%)	0.000001580	-	2.340704465
68	RY*(1)O3 s(15.20%)p5.49(83.40%)d0.09(1.39%)	0.004761934	-	0.715637084
69	RY*(2)O3 s(0.00%)p1.00(93.86%)d0.07(6.14%)	0.001390171	-	0.735519647
70	RY*(3)O3 s(45.46%)p0.80(36.58%)d0.39(17.95%)	0.000862251	-	0.839252346
71	RY*(4)O3 s(33.50%)p1.52(51.09%)d0.46(15.41%)	0.000350646	-	1.418971723
72	RY*(5)O3 s(4.14%)p3.39(14.04%)d19.75(81.82%)	0.000167051	-	1.999283931
73	RY*(6)O3 s(0.00%)p1.00(27.61%)d2.62(72.39%)	0.000076507	-	1.436883622
74	RY*(7)O3 s(19.35%)p1.29(24.96%)d2.88(55.69%)	0.000065055	-	1.687696499
75	RY*(8)O3 s(0.29%)p99.99(97.79%)d6.67(1.92%)	0.000003050	-	1.278558867
76	RY*(9)O3 s(1.29%)p75.75(98.08%)d0.48(0.62%)	0.000001158	-	5.084331496
77	RY*(10)O3 s(19.02%)p3.82(72.69%)d0.44(8.28%)	0.000010388	-	1.623352211
78	RY*(11)O3 s(0.00%)p1.00(31.02%)d2.22(68.98%)	-0.000000000	-	1.354365566
79	RY*(12)O3 s(0.00%)p1.00(99.88%)d0.00(0.12%)	-0.000000000	-	5.028208163
80	RY*(13)O3 s(22.34%)p0.77(17.20%)d2.71(60.46%)	0.000006932	-	1.641500824
81	RY*(14)O3 s(0.50%)p1.07(0.54%)d99.99(98.96%)	0.000000617	-	6.808716337
82	RY*(15)O3 s(0.00%)p1.00(44.74%)d1.23(55.26%)	0.000000000	-	1.416388968
83	RY*(16)O3 s(0.00%)p1.00(1.76%)d55.72(98.24%)	0.000000000	-	6.784340689
84	RY*(17)O3 s(2.45%)p38.90(95.48%)d0.84(2.07%)	0.000002830	-	5.102218586
85	RY*(18)O3 s(0.00%)p1.00(1.42%)d69.63(98.58%)	-0.000000000	-	6.628518930
86	RY*(19)O3 s(99.95%)p0.00(0.05%)d0.00(0.00%)	0.000000004	-	49.632079519
87	RY*(20)O3 s(0.20%)p8.78(1.73%)d99.99(98.08%)	0.000001077	-	6.594120145
88	RY*(21)O3 s(36.29%)p0.19(6.86%)d1.57(56.84%)	0.000000875	-	1.554480312
89	RY*(22)O3 s(0.03%)p9.27(0.24%)d99.99(99.74%)	0.000000019	-	6.857555535
90	RY*(1)O4 s(11.30%)p7.72(87.28%)d0.13(1.42%)	0.004745097	-	0.703778804
91	RY*(2)O4 s(0.00%)p1.00(90.65%)d0.10(9.35%)	0.001244431	-	0.796695831
92	RY*(3)O4 s(38.31%)p1.01(38.82%)d0.60(22.87%)	0.000859030	-	0.897688762
93	RY*(4)O4 s(40.16%)p1.17(47.04%)d0.32(12.80%)	0.000351558	-	1.388524979
94	RY*(5)O4 s(20.67%)p0.34(6.99%)d3.50(72.34%)	0.000111608	-	2.177699641
95	RY*(6)O4 s(0.00%)p1.00(7.44%)d12.44(92.56%)	0.000085040	-	1.652041089
96	RY*(7)O4 s(10.56%)p2.91(30.67%)d5.57(58.77%)	0.000061405	-	1.820256984
97	RY*(8)O4 s(0.89%)p99.99(98.33%)d0.88(0.78%)	0.000000752	-	5.054862866
98	RY*(9)O4 s(43.67%)p0.45(19.62%)d0.84(36.71%)	0.000003218	-	1.360026517
99	RY*(10)O4 s(12.78%)p5.81(74.32%)d1.01(12.90%)	0.000010136	-	1.773566335
100	RY*(11)O4 s(0.00%)p1.00(99.12%)d0.01(0.88%)	0.000000000	-	0.913787229
101	RY*(12)O4 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000000000	-	5.009282301
102	RY*(13)O4 s(4.70%)p19.81(93.08%)d0.47(2.22%)	0.000003589	-	4.947169939
103	RY*(14)O4 s(1.25%)p0.43(0.53%)d78.37(98.21%)	0.000000287	-	6.630019434
104	RY*(15)O4 s(0.00%)p1.00(0.32%)d99.99(99.68%)	-0.000000000	-	1.635238063
105	RY*(16)O4 s(0.00%)p1.00(2.22%)d44.05(97.78%)	-0.000000000	-	6.721388825
106	RY*(17)O4 s(99.93%)p0.00(0.07%)d0.00(0.01%)	0.000000007	-	49.650198352
107	RY*(18)O4 s(0.00%)p1.00(0.55%)d99.99(99.45%)	0.000000000	-	6.666570842
108	RY*(19)O4 s(0.59%)p99.99(98.94%)d0.80(0.47%)	0.000007038	-	1.273796920
109	RY*(20)O4 s(0.70%)p2.31(1.62%)d99.99(97.68%)	0.000000919	-	6.632288412
110	RY*(21)O4 s(14.50%)p0.23(3.39%)d5.66(82.10%)	0.000001037	-	1.586292420
111	RY*(22)O4 s(0.01%)p1.00(0.04%)d99.99(99.95%)	0.000000008	-	6.895937412
112	RY*(1)H5 s(97.24%)p0.03(2.76%)	0.000932452	-	0.739372323
113	RY*(2)H5 s(80.14%)p0.25(19.86%)	0.000114874	-	2.102333573
114	RY*(3)H5 s(0.00%)p1.00(100.00%)	0.000110078	-	1.915250675
115	RY*(4)H5 s(19.22%)p4.20(80.78%)	0.000089802	-	2.196060813
116	RY*(5)H5 s(3.43%)p28.18(96.57%)	0.000043851	-	2.643844888
117	RY*(1)H6 s(95.53%)p0.05(4.47%)	0.000768312	-	0.713378928
118	RY*(2)H6 s(15.10%)p5.62(84.90%)	0.000127299	-	1.949565539
119	RY*(3)H6 s(8.96%)p10.16(91.04%)	0.000111601	-	1.974686839
120	RY*(4)H6 s(75.95%)p0.32(24.05%)	0.000089210	-	2.257862215
121	RY*(5)H6 s(4.49%)p21.27(95.51%)	0.000029120	-	2.612775850
122	RY*(1)H7 s(95.53%)p0.05(4.47%)	0.000768312	-	0.713378928
123	RY*(2)H7 s(15.10%)p5.62(84.90%)	0.000127299	-	1.949565539
124	RY*(3)H7 s(8.96%)p10.16(91.04%)	0.000111601	-	1.974686838
125	RY*(4)H7 s(75.95%)p0.32(24.05%)	0.000089210	-	2.257862215
126	RY*(5)H7 s(4.49%)p21.27(95.51%)	0.000029120	-	2.612775850

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	1, 2	1.992748290	-	-0.586019438
2	BD(1)C1-H5	3, 4	1.991954472	-	-0.488112389
3	BD(1)C1-H6	5, 6	1.981278854	-	-0.486683722
4	BD(1)C1-H7	7, 8	1.981278854	-	-0.486683722
5	BD(1)C2-O3	9, 10	1.997248698	-	-0.960729791
6	BD(2)C2-O3	11, 12	1.991164719	-	-0.321329080
7	BD(1)C2-O4	13, 14	1.996957068	-	-0.957887182
8	CR(1)C1	15	1.999276824	-	-10.007708718
9	CR(1)C2	16	1.999592248	-	-10.126751544
10	CR(1)O3	17	1.999767589	-	-18.807140012
11	CR(1)O4	18	1.999767581	-	-18.806208865
12	LP(1)O3	19	1.979017732	-	-0.668426365
13	LP(2)O3	20	1.907471463	-	-0.221924000
14	LP(1)O4	21	1.979374506	-	-0.667573712
15	LP(2)O4	22	1.902845481	-	-0.220324719
16	LP(3)O4	23	1.633752958	-	-0.218045894
17	RY*(1)C1	24	0.002791647	-	0.813946108
18	RY*(2)C1	25	0.002570837	-	0.833446345
19	RY*(3)C1	26	0.000984252	-	0.960968958
20	RY*(4)C1	27	0.000882388	-	0.689353726
21	RY*(5)C1	28	0.000213088	-	0.902584122
22	RY*(6)C1	29	0.000199842	-	1.439774349
23	RY*(7)C1	30	0.000140678	-	1.541156725
24	RY*(8)C1	31	0.000006386	-	0.945368390
25	RY*(9)C1	32	0.000003048	-	1.833920603
26	RY*(10)C1	33	0.000000000	-	0.913331572
27	RY*(11)C1	34	-0.000000000	-	0.648980599
28	RY*(12)C1	35	0.000000000	-	2.924522518
29	RY*(13)C1	36	0.000000009	-	23.312276875
30	RY*(14)C1	37	0.000000743	-	3.227440253
31	RY*(15)C1	38	0.000002687	-	2.297917583
32	RY*(16)C1	39	0.000000000	-	3.296848467
33	RY*(17)C1	40	0.000004349	-	0.607413186
34	RY*(18)C1	41	-0.000000000	-	2.859945411
35	RY*(19)C1	42	0.000001512	-	2.776688021
36	RY*(20)C1	43	0.000001443	-	3.335042981
37	RY*(21)C1	44	0.000002703	-	0.834616589
38	RY*(22)C1	45	0.000000614	-	3.278833539
39	RY*(1)C2	46	0.020492421	-	1.180850299
40	RY*(2)C2	47	0.014202621	-	1.247793072
41	RY*(3)C2	48	0.003001179	-	2.169759068
42	RY*(4)C2	49	0.002823848	-	2.913419632
43	RY*(5)C2	50	0.001810923	-	2.516809378
44	RY*(6)C2	51	0.001030560	-	1.133522057
45	RY*(7)C2	52	0.000204806	-	2.811222692
46	RY*(8)C2	53	0.000136315	-	4.058316514
47	RY*(9)C2	54	0.000065244	-	2.611956346
48	RY*(10)C2	55	0.000019281	-	1.383882528
49	RY*(11)C2	56	-0.000000000	-	0.450344333
50	RY*(12)C2	57	0.000000000	-	2.500332737
51	RY*(13)C2	58	0.000000252	-	1.417877692
52	RY*(14)C2	59	0.000000032	-	2.841166043
53	RY*(15)C2	60	0.000000343	-	2.072643513
54	RY*(16)C2	61	0.000000000	-	2.511075153
55	RY*(17)C2	62	-0.000000000	-	2.117444461
56	RY*(18)C2	63	-0.000000000	-	2.368029464
57	RY*(19)C2	64	0.000007239	-	17.574237576
58	RY*(20)C2	65	0.000000228	-	3.176619485
59	RY*(21)C2	66	0.000004643	-	2.963560168
60	RY*(22)C2	67	0.000001580	-	2.340704465
61	RY*(1)O3	68	0.004761934	-	0.715637084
62	RY*(2)O3	69	0.001390171	-	0.735519647
63	RY*(3)O3	70	0.000862251	-	0.839252346
64	RY*(4)O3	71	0.000350646	-	1.418971723
65	RY*(5)O3	72	0.000167051	-	1.999283931
66	RY*(6)O3	73	0.000076507	-	1.436883622
67	RY*(7)O3	74	0.000065055	-	1.687696499
68	RY*(8)O3	75	0.000003050	-	1.278558867
69	RY*(9)O3	76	0.000001158	-	5.084331496
70	RY*(10)O3	77	0.000010388	-	1.623352211
71	RY*(11)O3	78	-0.000000000	-	1.354365566
72	RY*(12)O3	79	-0.000000000	-	5.028208163
73	RY*(13)O3	80	0.000006932	-	1.641500824
74	RY*(14)O3	81	0.000000617	-	6.808716337
75	RY*(15)O3	82	0.000000000	-	1.416388968
76	RY*(16)O3	83	0.000000000	-	6.784340689
77	RY*(17)O3	84	0.000002830	-	5.102218586
78	RY*(18)O3	85	-0.000000000	-	6.628518930
79	RY*(19)O3	86	0.000000004	-	49.632079519
80	RY*(20)O3	87	0.000001077	-	6.594120145
81	RY*(21)O3	88	0.000000875	-	1.554480312
82	RY*(22)O3	89	0.000000019	-	6.857555535
83	RY*(1)O4	90	0.004745097	-	0.703778804
84	RY*(2)O4	91	0.001244431	-	0.796695831
85	RY*(3)O4	92	0.000859030	-	0.897688762
86	RY*(4)O4	93	0.000351558	-	1.388524979
87	RY*(5)O4	94	0.000111608	-	2.177699641
88	RY*(6)O4	95	0.000085040	-	1.652041089
89	RY*(7)O4	96	0.000061405	-	1.820256984
90	RY*(8)O4	97	0.000000752	-	5.054862866
91	RY*(9)O4	98	0.000003218	-	1.360026517
92	RY*(10)O4	99	0.000010136	-	1.773566335
93	RY*(11)O4	100	0.000000000	-	0.913787229
94	RY*(12)O4	101	0.000000000	-	5.009282301
95	RY*(13)O4	102	0.000003589	-	4.947169939
96	RY*(14)O4	103	0.000000287	-	6.630019434
97	RY*(15)O4	104	-0.000000000	-	1.635238063
98	RY*(16)O4	105	-0.000000000	-	6.721388825
99	RY*(17)O4	106	0.000000007	-	49.650198352
100	RY*(18)O4	107	0.000000000	-	6.666570842
101	RY*(19)O4	108	0.000007038	-	1.273796920
102	RY*(20)O4	109	0.000000919	-	6.632288412
103	RY*(21)O4	110	0.000001037	-	1.586292420
104	RY*(22)O4	111	0.000000008	-	6.895937412
105	RY*(1)H5	112	0.000932452	-	0.739372323
106	RY*(2)H5	113	0.000114874	-	2.102333573
107	RY*(3)H5	114	0.000110078	-	1.915250675
108	RY*(4)H5	115	0.000089802	-	2.196060813
109	RY*(5)H5	116	0.000043851	-	2.643844888
110	RY*(1)H6	117	0.000768312	-	0.713378928
111	RY*(2)H6	118	0.000127299	-	1.949565539
112	RY*(3)H6	119	0.000111601	-	1.974686839
113	RY*(4)H6	120	0.000089210	-	2.257862215
114	RY*(5)H6	121	0.000029120	-	2.612775850
115	RY*(1)H7	122	0.000768312	-	0.713378928
116	RY*(2)H7	123	0.000127299	-	1.949565539
117	RY*(3)H7	124	0.000111601	-	1.974686838
118	RY*(4)H7	125	0.000089210	-	2.257862215
119	RY*(5)H7	126	0.000029120	-	2.612775850
120	BD*(1)C1-C2		0.080579613	-	0.386978514
121	BD*(1)C1-H5		0.007397426	-	0.424401470
122	BD*(1)C1-H6		0.005981357	-	0.413013847
123	BD*(1)C1-H7		0.005981357	-	0.413013848
124	BD*(1)C2-O3		0.053926107	-	0.583726372
125	BD*(2)C2-O3		0.388859730	-	0.032604515
126	BD*(1)C2-O4		0.053441469	-	0.581479067

EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981