WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C3H8O
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-194.423428912 Hartree
Dipole Moment	1.5749 Debye
Server	class (396855)
CPU time	115.6 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	26.6991885	0.89058906545
b	3.7842129	0.12622775520
c	3.5325743	0.11783399501

Atom	Symbol	Charge
1	C	-0.404479
2	C	-0.073309
3	C	-0.090865
4	O	-0.437427
5	H	0.260202
6	H	0.095369
7	H	0.095369
8	H	0.107633
9	H	0.107633
10	H	0.117640
11	H	0.111117
12	H	0.111117

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-19.12356
2	-	2	-	-10.21553
3	-	2	-	-10.16492
4	-	2	-	-10.16204
5	-	2	-	-1.02219
6	-	2	-	-0.78377
7	-	2	-	-0.6789
8	-	2	-	-0.59063
9	-	2	-	-0.51627
10	-	2	-	-0.48024
11	-	2	-	-0.43598
12	-	2	-	-0.41139
13	-	2	-	-0.37302
14	-	2	-	-0.36776
15	-	2	-	-0.34156
16	-	2	-	-0.33075
17	-	2	-	-0.27966
18	-	0	-	0.00053
19	-	0	-	0.01045
20	-	0	-	0.03222
21	-	0	-	0.03623
22	-	0	-	0.05358
23	-	0	-	0.0689
24	-	0	-	0.0738
25	-	0	-	0.08016
26	-	0	-	0.08976
27	-	0	-	0.10366
28	-	0	-	0.11853
29	-	0	-	0.13694
30	-	0	-	0.1625
31	-	0	-	0.1658
32	-	0	-	0.17451
33	-	0	-	0.17866
34	-	0	-	0.19704
35	-	0	-	0.20706
36	-	0	-	0.2143
37	-	0	-	0.2314
38	-	0	-	0.24969
39	-	0	-	0.25
40	-	0	-	0.26
41	-	0	-	0.26564
42	-	0	-	0.28053
43	-	0	-	0.3389
44	-	0	-	0.35432
45	-	0	-	0.39483
46	-	0	-	0.4156
47	-	0	-	0.41791
48	-	0	-	0.42477
49	-	0	-	0.47333
50	-	0	-	0.50847
51	-	0	-	0.51805
52	-	0	-	0.54637
53	-	0	-	0.57921
54	-	0	-	0.59131
55	-	0	-	0.59143
56	-	0	-	0.60301
57	-	0	-	0.60403
58	-	0	-	0.64112
59	-	0	-	0.66493
60	-	0	-	0.69058
61	-	0	-	0.69921
62	-	0	-	0.72082
63	-	0	-	0.73128
64	-	0	-	0.79198
65	-	0	-	0.86765
66	-	0	-	0.87763
67	-	0	-	0.91238
68	-	0	-	0.97502
69	-	0	-	0.9774
70	-	0	-	0.99796
71	-	0	-	1.00168
72	-	0	-	1.02841
73	-	0	-	1.06065
74	-	0	-	1.14502
75	-	0	-	1.16048
76	-	0	-	1.17686
77	-	0	-	1.22647
78	-	0	-	1.23497
79	-	0	-	1.26432
80	-	0	-	1.3279
81	-	0	-	1.33221
82	-	0	-	1.35541
83	-	0	-	1.43922
84	-	0	-	1.46822
85	-	0	-	1.51921
86	-	0	-	1.54215
87	-	0	-	1.59413
88	-	0	-	1.69547
89	-	0	-	1.70558
90	-	0	-	1.71908
91	-	0	-	1.76195
92	-	0	-	1.77057
93	-	0	-	1.88597
94	-	0	-	1.92102
95	-	0	-	2.02827
96	-	0	-	2.04743
97	-	0	-	2.07315
98	-	0	-	2.10777
99	-	0	-	2.14261
100	-	0	-	2.21309
101	-	0	-	2.23351
102	-	0	-	2.24556
103	-	0	-	2.27422
104	-	0	-	2.30439
105	-	0	-	2.33789
106	-	0	-	2.3523
107	-	0	-	2.38578
108	-	0	-	2.39334
109	-	0	-	2.45652
110	-	0	-	2.49558
111	-	0	-	2.51306
112	-	0	-	2.61788
113	-	0	-	2.625
114	-	0	-	2.67233
115	-	0	-	2.69057
116	-	0	-	2.71202
117	-	0	-	2.7964
118	-	0	-	2.82
119	-	0	-	2.86655
120	-	0	-	2.94511
121	-	0	-	3.04051
122	-	0	-	3.21641
123	-	0	-	3.2278
124	-	0	-	3.28791
125	-	0	-	3.30039
126	-	0	-	3.36833
127	-	0	-	3.39357
128	-	0	-	3.40981
129	-	0	-	3.45748
130	-	0	-	3.46384
131	-	0	-	3.49391
132	-	0	-	3.554
133	-	0	-	3.56425
134	-	0	-	3.57728
135	-	0	-	3.59099
136	-	0	-	3.63123
137	-	0	-	3.69685
138	-	0	-	3.93497
139	-	0	-	4.19385
140	-	0	-	4.22197
141	-	0	-	4.24176
142	-	0	-	4.27122
143	-	0	-	4.41042
144	-	0	-	4.53799
145	-	0	-	5.01324
146	-	0	-	5.38316
147	-	0	-	5.80463
148	-	0	-	6.88027
149	-	0	-	6.99279
150	-	0	-	7.02164
151	-	0	-	7.15478
152	-	0	-	7.32674
153	-	0	-	23.8827
154	-	0	-	23.96466
155	-	0	-	24.02262
156	-	0	-	49.94687
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.57390
2	C	-0.40530
3	C	-0.01796
4	O	-0.74528
5	H	0.45916
6	H	0.14989
7	H	0.14989
8	H	0.19778
9	H	0.19778
10	H	0.20314
11	H	0.19240
12	H	0.19240

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999368449	-	-10.021511376
2	C1 Val(2S)	1.086110829	-	-0.250595269
3	C1 Ryd(3S)	0.001027725	-	0.533894567
4	C1 Ryd(4S)	0.000302235	-	0.906013275
5	C1 Ryd(5S)	0.000000990	-	23.318486727
6	C1 Val(2p)	1.081068919	-	-0.084670357
7	C1 Ryd(4p)	0.000791166	-	0.474211451
8	C1 Ryd(3p)	0.000337214	-	0.263817636
9	C1 Ryd(5p)	0.000111386	-	3.134960281
10	C1 Val(2p)	1.195753295	-	-0.090460532
11	C1 Ryd(4p)	0.002614389	-	0.575470925
12	C1 Ryd(3p)	0.000278695	-	0.268518830
13	C1 Ryd(5p)	0.000021737	-	3.251209456
14	C1 Val(2p)	1.200409780	-	-0.088906595
15	C1 Ryd(4p)	0.000553499	-	0.512615999
16	C1 Ryd(3p)	0.000152188	-	0.254391687
17	C1 Ryd(5p)	0.000010090	-	3.165739442
18	C1 Ryd(3d)	0.000503549	-	1.749714016
19	C1 Ryd(4d)	0.000061647	-	2.789968884
20	C1 Ryd(3d)	0.001043273	-	1.844298658
21	C1 Ryd(4d)	0.000070213	-	2.871530205
22	C1 Ryd(3d)	0.000731037	-	1.696429459
23	C1 Ryd(4d)	0.000090062	-	2.747426399
24	C1 Ryd(3d)	0.001273422	-	1.947700883
25	C1 Ryd(4d)	0.000051179	-	2.998416731
26	C1 Ryd(3d)	0.001150756	-	1.839238981
27	C1 Ryd(4d)	0.000009804	-	2.899178763
28	C2 Cor(1S)	1.999319034	-	-10.025825777
29	C2 Val(2S)	1.036670596	-	-0.235990101
30	C2 Ryd(3S)	0.003384160	-	0.692340351
31	C2 Ryd(4S)	0.000656769	-	0.891283693
32	C2 Ryd(5S)	0.000000763	-	23.227816848
33	C2 Val(2p)	1.092570596	-	-0.082367886
34	C2 Ryd(4p)	0.003447031	-	0.581577684
35	C2 Ryd(3p)	0.000304934	-	0.509164364
36	C2 Ryd(5p)	0.000147855	-	3.019401321
37	C2 Val(2p)	1.056706970	-	-0.083127062
38	C2 Ryd(4p)	0.001503061	-	0.513807055
39	C2 Ryd(3p)	0.000404831	-	0.426182454
40	C2 Ryd(5p)	0.000129830	-	3.090306600
41	C2 Val(2p)	1.202403175	-	-0.080907431
42	C2 Ryd(4p)	0.002469767	-	0.590167705
43	C2 Ryd(3p)	0.000159822	-	0.343238741
44	C2 Ryd(5p)	0.000028757	-	3.140668281
45	C2 Ryd(3d)	0.000146091	-	1.811281128
46	C2 Ryd(4d)	0.000367873	-	2.944728901
47	C2 Ryd(3d)	0.001093450	-	1.835922931
48	C2 Ryd(4d)	0.000094634	-	2.935879338
49	C2 Ryd(3d)	0.000546946	-	1.774118983
50	C2 Ryd(4d)	0.000088756	-	2.761548884
51	C2 Ryd(3d)	0.001211926	-	1.962130355
52	C2 Ryd(4d)	0.000111960	-	3.189351954
53	C2 Ryd(3d)	0.001265728	-	1.879984724
54	C2 Ryd(4d)	0.000069278	-	2.941707167
55	C3 Cor(1S)	1.999209755	-	-10.090505591
56	C3 Val(2S)	1.008927364	-	-0.241532947
57	C3 Ryd(4S)	0.006088247	-	0.755667833
58	C3 Ryd(3S)	0.000517286	-	0.705652178
59	C3 Ryd(5S)	0.000006981	-	23.167565509
60	C3 Val(2p)	0.774695848	-	-0.071489403
61	C3 Ryd(4p)	0.004218320	-	0.675770499
62	C3 Ryd(3p)	0.000438120	-	0.286447391
63	C3 Ryd(5p)	0.000249885	-	3.100058221
64	C3 Val(2p)	1.051769914	-	-0.092655128
65	C3 Ryd(4p)	0.000532349	-	0.644655890
66	C3 Ryd(3p)	0.000494599	-	0.278770363
67	C3 Ryd(5p)	0.000172056	-	2.837585043
68	C3 Val(2p)	1.161566697	-	-0.088310494
69	C3 Ryd(4p)	0.001225801	-	0.711945271
70	C3 Ryd(3p)	0.000211547	-	0.235325395
71	C3 Ryd(5p)	0.000123735	-	3.014361676
72	C3 Ryd(3d)	0.000927271	-	1.804689362
73	C3 Ryd(4d)	0.000254140	-	2.802800086
74	C3 Ryd(3d)	0.001771460	-	1.844566106
75	C3 Ryd(4d)	0.000043740	-	2.813395051
76	C3 Ryd(3d)	0.000975815	-	1.772880787
77	C3 Ryd(4d)	0.000237556	-	2.680220653
78	C3 Ryd(3d)	0.001824649	-	2.076266304
79	C3 Ryd(4d)	0.000424451	-	3.076472374
80	C3 Ryd(3d)	0.000947143	-	1.935449118
81	C3 Ryd(4d)	0.000104542	-	2.918146578
82	O4 Cor(1S)	1.999780842	-	-18.922057614
83	O4 Val(2S)	1.685956465	-	-0.897076639
84	O4 Ryd(3S)	0.000847256	-	0.948259298
85	O4 Ryd(4S)	0.000271492	-	2.061103555
86	O4 Ryd(5S)	0.000000111	-	49.423368552
87	O4 Val(2p)	1.542435516	-	-0.295736521
88	O4 Ryd(3p)	0.001419126	-	0.494582820
89	O4 Ryd(4p)	0.000290483	-	0.916436269
90	O4 Ryd(5p)	0.000027897	-	5.043280824
91	O4 Val(2p)	1.543528950	-	-0.276839204
92	O4 Ryd(3p)	0.002816498	-	0.735631899
93	O4 Ryd(4p)	0.000069550	-	1.019933509
94	O4 Ryd(5p)	0.000018960	-	5.313801251
95	O4 Val(2p)	1.959720058	-	-0.298859518
96	O4 Ryd(3p)	0.002642924	-	0.514843186
97	O4 Ryd(4p)	0.000064148	-	0.945144327
98	O4 Ryd(5p)	0.000012210	-	4.897075791
99	O4 Ryd(3d)	0.000865533	-	2.209808490
100	O4 Ryd(4d)	0.000012195	-	7.037738393
101	O4 Ryd(3d)	0.000749354	-	2.084101087
102	O4 Ryd(4d)	0.000007197	-	6.892893030
103	O4 Ryd(3d)	0.000845779	-	1.946958177
104	O4 Ryd(4d)	0.000028791	-	6.697310124
105	O4 Ryd(3d)	0.001462200	-	2.552593819
106	O4 Ryd(4d)	0.000088039	-	7.196359813
107	O4 Ryd(3d)	0.001309028	-	2.134437620
108	O4 Ryd(4d)	0.000010942	-	6.842946701
109	H5 Val(1S)	0.536531079	-	0.117408998
110	H5 Ryd(2S)	0.000911646	-	0.623316075
111	H5 Ryd(3S)	0.000326903	-	2.038393967
112	H5 Ryd(2p)	0.000761286	-	1.822061935
113	H5 Ryd(2p)	0.000682629	-	2.698899385
114	H5 Ryd(2p)	0.001623602	-	1.658706609
115	H6 Val(1S)	0.847803320	-	0.006066552
116	H6 Ryd(2S)	0.001624117	-	0.631420122
117	H6 Ryd(3S)	0.000110914	-	2.202085001
118	H6 Ryd(2p)	0.000110997	-	2.244019265
119	H6 Ryd(2p)	0.000183850	-	2.221566374
120	H6 Ryd(2p)	0.000278997	-	2.530696463
121	H7 Val(1S)	0.847803320	-	0.006066552
122	H7 Ryd(2S)	0.001624117	-	0.631420122
123	H7 Ryd(3S)	0.000110914	-	2.202085001
124	H7 Ryd(2p)	0.000110997	-	2.244019265
125	H7 Ryd(2p)	0.000183850	-	2.221566374
126	H7 Ryd(2p)	0.000278997	-	2.530696463
127	H8 Val(1S)	0.800004603	-	0.040273558
128	H8 Ryd(2S)	0.001523559	-	0.741871155
129	H8 Ryd(3S)	0.000127020	-	2.119755901
130	H8 Ryd(2p)	0.000189688	-	2.328622700
131	H8 Ryd(2p)	0.000147375	-	2.254332604
132	H8 Ryd(2p)	0.000225846	-	2.543419036
133	H9 Val(1S)	0.800004603	-	0.040273558
134	H9 Ryd(2S)	0.001523559	-	0.741871155
135	H9 Ryd(3S)	0.000127020	-	2.119755901
136	H9 Ryd(2p)	0.000189688	-	2.328622700
137	H9 Ryd(2p)	0.000147375	-	2.254332604
138	H9 Ryd(2p)	0.000225846	-	2.543419036
139	H10 Val(1S)	0.795796988	-	0.038244708
140	H10 Ryd(2S)	0.000503868	-	0.607314950
141	H10 Ryd(3S)	0.000093590	-	2.155652686
142	H10 Ryd(2p)	0.000107032	-	2.059372153
143	H10 Ryd(2p)	0.000235879	-	2.829476039
144	H10 Ryd(2p)	0.000121115	-	1.939554456
145	H11 Val(1S)	0.805850365	-	0.032563414
146	H11 Ryd(2S)	0.001145564	-	0.668207633
147	H11 Ryd(3S)	0.000100812	-	2.122143316
148	H11 Ryd(2p)	0.000173762	-	2.257979834
149	H11 Ryd(2p)	0.000126325	-	2.056494918
150	H11 Ryd(2p)	0.000203610	-	2.508116934
151	H12 Val(1S)	0.805850365	-	0.032563414
152	H12 Ryd(2S)	0.001145564	-	0.668207633
153	H12 Ryd(3S)	0.000100812	-	2.122143316
154	H12 Ryd(2p)	0.000173762	-	2.257979834
155	H12 Ryd(2p)	0.000126325	-	2.056494918
156	H12 Ryd(2p)	0.000203610	-	2.508116934

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(C2) 1s(29.75%)p2.36(70.15%)d0.00(0.10%)	0.985953255	-	-0.106249671
2	BD(1)C2(C1) 2s(28.34%)p2.53(71.59%)d0.00(0.07%)	1.005940158	-	-0.109898262
3	BD(1)C1(H10) 1s(23.43%)p3.26(76.47%)d0.00(0.09%)	1.198375626	-	-0.130068679
4	BD(1)H10(C1) 10s(99.98%)p0.00(0.02%)	0.795991777	-	0.039453829
5	BD(1)C1(H11) 1s(23.42%)p3.27(76.48%)d0.00(0.10%)	1.192658777	-	-0.132409685
6	BD(1)H11(C1) 11s(99.97%)p0.00(0.03%)	0.806060725	-	0.034442402
7	BD(1)C1(H12) 1s(23.42%)p3.27(76.48%)d0.00(0.10%)	1.192658777	-	-0.132409685
8	BD(1)H12(C1) 12s(99.97%)p0.00(0.03%)	0.806060725	-	0.034442402
9	BD(1)C2(C3) 2s(27.35%)p2.65(72.55%)d0.00(0.10%)	1.002199249	-	-0.108781235
10	BD(1)C3(C2) 3s(30.73%)p2.25(69.19%)d0.00(0.08%)	1.000917105	-	-0.108741123
11	BD(1)C2(H8) 2s(22.25%)p3.49(77.66%)d0.00(0.09%)	1.194034449	-	-0.123358827
12	BD(1)H8(C2) 8s(99.97%)p0.00(0.03%)	0.800271453	-	0.042713972
13	BD(1)C2(H9) 2s(22.25%)p3.49(77.66%)d0.00(0.09%)	1.194034449	-	-0.123358827
14	BD(1)H9(C2) 9s(99.97%)p0.00(0.03%)	0.800271453	-	0.042713972
15	BD(1)C3(O4) 3s(21.92%)p3.56(77.91%)d0.01(0.17%)	0.670110489	-	-0.086538183
16	BD(1)O4(C3) 4s(29.68%)p2.37(70.21%)d0.00(0.11%)	1.338145526	-	-0.443704020
17	BD(1)C3(H6) 3s(23.91%)p3.18(75.99%)d0.00(0.09%)	1.168457796	-	-0.139684736
18	BD(1)H6(C3) 6s(99.97%)p0.00(0.03%)	0.848091806	-	0.009163388
19	BD(1)C3(H7) 3s(23.91%)p3.18(75.99%)d0.00(0.09%)	1.168457796	-	-0.139684736
20	BD(1)H7(C3) 7s(99.97%)p0.00(0.03%)	0.848091806	-	0.009163388
21	BD(1)O4(H5) 4s(20.40%)p3.90(79.51%)d0.00(0.09%)	1.457039517	-	-0.404625630
22	BD(1)H5(O4) 5s(99.88%)p0.00(0.12%)	0.537165909	-	0.125437631
23	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999365704	-	-10.021323772
24	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999317680	-	-10.025634262
25	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999211131	-	-10.090363773
26	CR(1)O4 s(100.00%)p0.00(0.00%)	1.999780240	-	-18.922263407
27	LP(1)O4 s(49.90%)p1.00(50.06%)d0.00(0.04%)	1.983868450	-	-0.615099324
28	LP(2)O4 s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.962094848	-	-0.300083979
29	RY*(1)C1 s(8.86%)p9.80(86.78%)d0.49(4.36%)	0.002729743	-	0.708996654
30	RY*(2)C1 s(0.00%)p1.00(76.59%)d0.31(23.41%)	0.000787346	-	1.120061088
31	RY*(3)C1 s(60.65%)p0.60(36.21%)d0.05(3.15%)	0.000682190	-	0.888089771
32	RY*(4)C1 s(0.00%)p1.00(24.47%)d3.09(75.53%)	0.000219034	-	0.944957621
33	RY*(5)C1 s(7.91%)p6.47(51.17%)d5.17(40.92%)	0.000201133	-	1.457510498
34	RY*(6)C1 s(19.95%)p3.73(74.45%)d0.28(5.60%)	0.000163444	-	0.792883941
35	RY*(7)C1 s(33.70%)p1.15(38.83%)d0.82(27.47%)	0.000073165	-	0.915203018
36	RY*(8)C1 s(15.40%)p5.47(84.27%)d0.02(0.33%)	0.000003840	-	0.231816955
37	RY*(9)C1 s(2.41%)p39.89(96.30%)d0.53(1.29%)	0.000003275	-	3.057882791
38	RY*(10)C1 s(13.22%)p6.51(86.09%)d0.05(0.69%)	0.000001125	-	1.849636044
39	RY*(11)C1 s(0.00%)p1.00(67.10%)d0.49(32.90%)	0.000001364	-	0.671909054
40	RY*(12)C1 s(0.00%)p1.00(99.59%)d0.00(0.41%)	0.000000399	-	3.095150251
41	RY*(13)C1 s(16.75%)p1.02(17.12%)d3.95(66.13%)	0.000005073	-	1.540241768
42	RY*(14)C1 s(7.10%)p0.51(3.63%)d12.57(89.27%)	0.000002940	-	3.022252255
43	RY*(15)C1 s(0.00%)p1.00(13.96%)d6.17(86.04%)	0.000000125	-	1.720564315
44	RY*(16)C1 s(0.00%)p1.00(7.00%)d13.29(93.00%)	0.000001975	-	2.509534951
45	RY*(17)C1 s(99.48%)p0.00(0.44%)d0.00(0.08%)	0.000000013	-	23.192176405
46	RY*(18)C1 s(0.00%)p1.00(11.42%)d7.75(88.58%)	0.000000010	-	3.027309740
47	RY*(19)C1 s(12.63%)p1.78(22.48%)d5.14(64.90%)	0.000001725	-	1.528288041
48	RY*(20)C1 s(1.60%)p0.59(0.94%)d61.04(97.47%)	0.000002302	-	3.009733982
49	RY*(21)C1 s(0.21%)p7.31(1.54%)d99.99(98.25%)	0.000002957	-	1.830714497
50	RY*(22)C1 s(0.10%)p0.50(0.05%)d99.99(99.85%)	0.000002212	-	2.914636980
51	RY*(1)C2 s(18.83%)p3.98(74.86%)d0.34(6.32%)	0.004464524	-	0.822947905
52	RY*(2)C2 s(0.00%)p1.00(88.85%)d0.13(11.15%)	0.002136006	-	0.782690137
53	RY*(3)C2 s(26.71%)p2.25(60.12%)d0.49(13.17%)	0.001174239	-	1.023438706
54	RY*(4)C2 s(64.81%)p0.43(28.07%)d0.11(7.12%)	0.000758990	-	0.966119136
55	RY*(5)C2 s(39.21%)p1.21(47.43%)d0.34(13.37%)	0.000612626	-	1.259514313
56	RY*(6)C2 s(2.75%)p24.32(66.77%)d11.10(30.48%)	0.000215501	-	1.787771647
57	RY*(7)C2 s(0.00%)p1.00(1.51%)d65.16(98.49%)	0.000186601	-	3.086981086
58	RY*(8)C2 s(18.91%)p3.67(69.42%)d0.62(11.67%)	0.000089781	-	1.236107253
59	RY*(9)C2 s(1.94%)p10.30(19.94%)d40.33(78.12%)	0.000068906	-	2.777807663
60	RY*(10)C2 s(0.00%)p1.00(9.67%)d9.34(90.33%)	0.000057957	-	2.468077198
61	RY*(11)C2 s(0.00%)p1.00(92.74%)d0.08(7.26%)	0.000000000	-	0.588345626
62	RY*(12)C2 s(0.00%)p1.00(96.71%)d0.03(3.29%)	0.000000000	-	3.190262479
63	RY*(13)C2 s(0.90%)p6.45(5.78%)d99.99(93.33%)	0.000004796	-	1.582987162
64	RY*(14)C2 s(1.41%)p28.04(39.52%)d41.90(59.07%)	0.000001579	-	2.035206667
65	RY*(15)C2 s(3.01%)p26.16(78.79%)d6.04(18.20%)	0.000000432	-	1.624168587
66	RY*(16)C2 s(18.34%)p3.88(71.15%)d0.57(10.51%)	0.000000898	-	2.144165671
67	RY*(17)C2 s(0.00%)p1.00(6.02%)d15.62(93.98%)	0.000000000	-	1.866038754
68	RY*(18)C2 s(0.00%)p1.00(4.62%)d20.63(95.38%)	0.000000000	-	1.397644048
69	RY*(19)C2 s(99.90%)p0.00(0.07%)d0.00(0.03%)	0.000000002	-	23.204805873
70	RY*(20)C2 s(0.96%)p22.21(21.25%)d81.32(77.79%)	0.000001611	-	2.089535034
71	RY*(21)C2 s(2.01%)p6.75(13.59%)d41.93(84.40%)	0.000003553	-	1.941142660
72	RY*(22)C2 s(0.14%)p26.75(3.67%)d99.99(96.19%)	0.000000605	-	3.169665015
73	RY*(1)C3 s(53.84%)p0.26(14.22%)d0.59(31.94%)	0.003294343	-	1.059284717
74	RY*(2)C3 s(2.22%)p39.97(88.57%)d4.16(9.22%)	0.002604765	-	1.059888524
75	RY*(3)C3 s(0.00%)p1.00(11.25%)d7.89(88.75%)	0.001663204	-	1.556399527
76	RY*(4)C3 s(0.00%)p1.00(72.36%)d0.38(27.64%)	0.001113200	-	0.995870113
77	RY*(5)C3 s(14.58%)p1.99(29.07%)d3.87(56.35%)	0.001061444	-	1.059804136
78	RY*(6)C3 s(63.08%)p0.28(17.89%)d0.30(19.03%)	0.000644172	-	1.169278369
79	RY*(7)C3 s(0.39%)p99.99(94.16%)d13.80(5.45%)	0.000255459	-	1.697216286
80	RY*(8)C3 s(2.39%)p22.99(55.00%)d17.81(42.60%)	0.000050458	-	1.462725528
81	RY*(9)C3 s(0.00%)p1.00(43.81%)d1.28(56.19%)	0.000053889	-	2.029428063
82	RY*(10)C3 s(34.00%)p0.57(19.27%)d1.37(46.73%)	0.000047279	-	1.418004432
83	RY*(11)C3 s(0.00%)p1.00(62.25%)d0.61(37.75%)	0.000000000	-	1.031176148
84	RY*(12)C3 s(0.00%)p1.00(87.62%)d0.14(12.38%)	0.000000000	-	3.079723023
85	RY*(13)C3 s(12.53%)p0.60(7.48%)d6.38(79.99%)	0.000000854	-	2.893211124
86	RY*(14)C3 s(99.65%)p0.00(0.29%)d0.00(0.06%)	0.000000269	-	23.197301118
87	RY*(15)C3 s(4.31%)p15.67(67.48%)d6.55(28.21%)	0.000004416	-	0.861943118
88	RY*(16)C3 s(1.64%)p55.37(90.88%)d4.55(7.47%)	0.000003374	-	0.288148053
89	RY*(17)C3 s(0.00%)p1.00(20.45%)d3.89(79.55%)	0.000000000	-	1.600600974
90	RY*(18)C3 s(0.00%)p1.00(2.38%)d41.03(97.62%)	-0.000000000	-	2.777559134
91	RY*(19)C3 s(0.68%)p99.99(92.07%)d10.58(7.24%)	0.000005183	-	2.761914449
92	RY*(20)C3 s(2.07%)p0.75(1.56%)d46.65(96.38%)	0.000001421	-	3.277594630
93	RY*(21)C3 s(6.83%)p2.53(17.25%)d11.12(75.93%)	0.000001030	-	1.718732433
94	RY*(22)C3 s(1.32%)p4.23(5.59%)d70.52(93.09%)	0.000000195	-	3.123406774
95	RY*(1)O4 s(0.00%)p1.00(92.52%)d0.08(7.48%)	0.001903088	-	0.696485965
96	RY*(2)O4 s(1.45%)p61.01(88.45%)d6.97(10.10%)	0.001857534	-	0.892071064
97	RY*(3)O4 s(51.60%)p0.88(45.59%)d0.05(2.81%)	0.000410180	-	0.622498237
98	RY*(4)O4 s(18.50%)p1.68(31.14%)d2.72(50.36%)	0.000059962	-	1.835875480
99	RY*(5)O4 s(0.00%)p1.00(50.87%)d0.97(49.13%)	0.000065031	-	1.421315690
100	RY*(6)O4 s(0.04%)p99.99(99.36%)d15.11(0.60%)	0.000001618	-	4.979740109
101	RY*(7)O4 s(99.97%)p0.00(0.02%)d0.00(0.01%)	0.000000012	-	49.435770155
102	RY*(8)O4 s(0.08%)p99.99(99.30%)d8.15(0.63%)	0.000007223	-	1.043660014
103	RY*(9)O4 s(0.78%)p99.99(98.31%)d1.18(0.91%)	0.000002813	-	5.321122129
104	RY*(10)O4 s(97.91%)p0.01(1.35%)d0.01(0.74%)	0.000006010	-	1.937455361
105	RY*(11)O4 s(3.45%)p27.62(95.35%)d0.35(1.20%)	0.000009430	-	0.931771504
106	RY*(12)O4 s(0.00%)p1.00(98.26%)d0.02(1.74%)	0.000000007	-	4.931846847
107	RY*(13)O4 s(8.80%)p0.99(8.68%)d9.38(82.52%)	0.000006933	-	2.015777344
108	RY*(14)O4 s(0.39%)p1.30(0.51%)d99.99(99.10%)	0.000001052	-	6.975492427
109	RY*(15)O4 s(0.00%)p1.00(7.31%)d12.68(92.69%)	0.000001007	-	2.014907426
110	RY*(16)O4 s(0.00%)p1.00(1.40%)d70.28(98.60%)	0.000000343	-	6.744414261
111	RY*(17)O4 s(0.00%)p1.00(47.55%)d1.10(52.45%)	0.000005836	-	1.468954846
112	RY*(18)O4 s(0.00%)p1.00(2.15%)d45.52(97.85%)	0.000000301	-	6.701625149
113	RY*(19)O4 s(16.43%)p1.81(29.66%)d3.28(53.92%)	0.000004914	-	1.770338604
114	RY*(20)O4 s(0.24%)p1.21(0.29%)d99.99(99.47%)	0.000000538	-	7.192796090
115	RY*(21)O4 s(0.16%)p13.04(2.06%)d99.99(97.78%)	0.000008751	-	2.126997858
116	RY*(22)O4 s(0.22%)p0.69(0.15%)d99.99(99.62%)	0.000000379	-	6.842898842
117	RY*(1)H5 s(0.00%)p1.00(100.00%)	0.001623602	-	1.658706609
118	RY*(2)H5 s(63.38%)p0.58(36.62%)	0.000993345	-	1.277613647
119	RY*(3)H5 s(52.24%)p0.91(47.76%)	0.000816243	-	1.148026915
120	RY*(4)H5 s(78.35%)p0.28(21.65%)	0.000235727	-	2.113655010
121	RY*(5)H5 s(6.15%)p15.25(93.85%)	0.000002319	-	2.635347158
122	RY*(1)H6 s(99.04%)p0.01(0.96%)	0.001655776	-	0.646922149
123	RY*(2)H6 s(42.26%)p1.37(57.74%)	0.000163144	-	2.031280788
124	RY*(3)H6 s(36.83%)p1.72(63.17%)	0.000074667	-	2.202684751
125	RY*(4)H6 s(9.02%)p10.09(90.98%)	0.000081407	-	2.372346625
126	RY*(5)H6 s(12.89%)p6.76(87.11%)	0.000045396	-	2.573456076
127	RY*(1)H7 s(99.04%)p0.01(0.96%)	0.001655776	-	0.646922149
128	RY*(2)H7 s(42.26%)p1.37(57.74%)	0.000163144	-	2.031280788
129	RY*(3)H7 s(36.83%)p1.72(63.17%)	0.000074667	-	2.202684751
130	RY*(4)H7 s(9.02%)p10.09(90.98%)	0.000081407	-	2.372346625
131	RY*(5)H7 s(12.89%)p6.76(87.11%)	0.000045396	-	2.573456077
132	RY*(1)H8 s(98.81%)p0.01(1.19%)	0.001546769	-	0.768093910
133	RY*(2)H8 s(59.99%)p0.67(40.01%)	0.000168779	-	2.066092402
134	RY*(3)H8 s(1.92%)p50.96(98.08%)	0.000124958	-	2.163382275
135	RY*(4)H8 s(25.33%)p2.95(74.67%)	0.000055075	-	2.520902146
136	RY*(5)H8 s(13.98%)p6.15(86.02%)	0.000051058	-	2.467090249
137	RY*(1)H9 s(98.81%)p0.01(1.19%)	0.001546769	-	0.768093910
138	RY*(2)H9 s(59.99%)p0.67(40.01%)	0.000168779	-	2.066092402
139	RY*(3)H9 s(1.92%)p50.96(98.08%)	0.000124958	-	2.163382275
140	RY*(4)H9 s(25.33%)p2.95(74.67%)	0.000055075	-	2.520902146
141	RY*(5)H9 s(13.98%)p6.15(86.02%)	0.000051058	-	2.467090249
142	RY*(1)H10 s(92.95%)p0.08(7.05%)	0.000539529	-	0.808450855
143	RY*(2)H10 s(50.05%)p1.00(49.95%)	0.000130259	-	2.042728328
144	RY*(3)H10 s(0.00%)p1.00(100.00%)	0.000121115	-	1.939554456
145	RY*(4)H10 s(51.38%)p0.95(48.62%)	0.000058062	-	2.155429820
146	RY*(5)H10 s(5.64%)p16.73(94.36%)	0.000017731	-	2.643997705
147	RY*(1)H11 s(98.49%)p0.02(1.51%)	0.001164046	-	0.713232048
148	RY*(2)H11 s(34.66%)p1.89(65.34%)	0.000155200	-	2.007739384
149	RY*(3)H11 s(6.96%)p13.38(93.04%)	0.000112486	-	2.003509859
150	RY*(4)H11 s(58.34%)p0.71(41.66%)	0.000068231	-	2.164883513
151	RY*(5)H11 s(1.59%)p62.06(98.41%)	0.000039749	-	2.721698843
152	RY*(1)H12 s(98.49%)p0.02(1.51%)	0.001164046	-	0.713232048
153	RY*(2)H12 s(34.66%)p1.89(65.34%)	0.000155200	-	2.007739384
154	RY*(3)H12 s(6.96%)p13.38(93.04%)	0.000112486	-	2.003509859
155	RY*(4)H12 s(58.34%)p0.71(41.66%)	0.000068231	-	2.164883513
156	RY*(5)H12 s(1.59%)p62.06(98.41%)	0.000039749	-	2.721698843

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-C2	133, 134	1.986936271	-	-0.605179587
2	BD(1)C1-H10	135, 136	1.989071555	-	-0.495532276
3	BD(1)C1-H11	137, 138	1.989710500	-	-0.496706014
4	BD(1)C1-H12	139, 140	1.989710501	-	-0.496706014
5	BD(1)C2-C3	141, 142	1.986440156	-	-0.611727924
6	BD(1)C2-H8	143, 144	1.977836585	-	-0.482818273
7	BD(1)C2-H9	145, 146	1.977836585	-	-0.482818273
8	BD(1)C3-O4	147, 148	1.994553580	-	-0.810921177
9	BD(1)C3-H6	149, 150	1.987700974	-	-0.505253574
10	BD(1)C3-H7	151, 152	1.987700974	-	-0.505253574
11	BD(1)O4-H5	153, 154	1.989189162	-	-0.712695947
12	CR(1)C1	155	1.999365704	-	-10.021323772
13	CR(1)C2	156	1.999317680	-	-10.025634262
14	CR(1)C3	157	1.999211131	-	-10.090363773
15	CR(1)O4	158	1.999780240	-	-18.922263407
16	LP(1)O4	159	1.983868449	-	-0.615099323
17	LP(2)O4	160	1.962094848	-	-0.300083979
18	RY*(1)C1	161	0.002729743	-	0.708996654
19	RY*(2)C1	162	0.000787346	-	1.120061088
20	RY*(3)C1	163	0.000682190	-	0.888089771
21	RY*(4)C1	164	0.000219034	-	0.944957621
22	RY*(5)C1	165	0.000201133	-	1.457510498
23	RY*(6)C1	166	0.000163444	-	0.792883941
24	RY*(7)C1	167	0.000073165	-	0.915203018
25	RY*(8)C1	168	0.000003840	-	0.231816955
26	RY*(9)C1	169	0.000003275	-	3.057882791
27	RY*(10)C1	170	0.000001125	-	1.849636044
28	RY*(11)C1	171	0.000001364	-	0.671909054
29	RY*(12)C1	172	0.000000399	-	3.095150251
30	RY*(13)C1	173	0.000005073	-	1.540241768
31	RY*(14)C1	174	0.000002940	-	3.022252255
32	RY*(15)C1	175	0.000000125	-	1.720564315
33	RY*(16)C1	176	0.000001975	-	2.509534951
34	RY*(17)C1	177	0.000000013	-	23.192176405
35	RY*(18)C1	178	0.000000010	-	3.027309740
36	RY*(19)C1	179	0.000001725	-	1.528288041
37	RY*(20)C1	180	0.000002302	-	3.009733982
38	RY*(21)C1	181	0.000002957	-	1.830714497
39	RY*(22)C1	182	0.000002212	-	2.914636980
40	RY*(1)C2	183	0.004464524	-	0.822947905
41	RY*(2)C2	184	0.002136006	-	0.782690137
42	RY*(3)C2	185	0.001174239	-	1.023438706
43	RY*(4)C2	186	0.000758990	-	0.966119136
44	RY*(5)C2	187	0.000612626	-	1.259514313
45	RY*(6)C2	188	0.000215501	-	1.787771647
46	RY*(7)C2	189	0.000186601	-	3.086981086
47	RY*(8)C2	190	0.000089781	-	1.236107253
48	RY*(9)C2	191	0.000068906	-	2.777807663
49	RY*(10)C2	192	0.000057957	-	2.468077198
50	RY*(11)C2	193	0.000000000	-	0.588345626
51	RY*(12)C2	194	0.000000000	-	3.190262479
52	RY*(13)C2	195	0.000004796	-	1.582987162
53	RY*(14)C2	196	0.000001579	-	2.035206667
54	RY*(15)C2	197	0.000000432	-	1.624168587
55	RY*(16)C2	198	0.000000898	-	2.144165671
56	RY*(17)C2	199	0.000000000	-	1.866038754
57	RY*(18)C2	200	0.000000000	-	1.397644048
58	RY*(19)C2	201	0.000000002	-	23.204805873
59	RY*(20)C2	202	0.000001611	-	2.089535034
60	RY*(21)C2	203	0.000003553	-	1.941142660
61	RY*(22)C2	204	0.000000605	-	3.169665015
62	RY*(1)C3	205	0.003294343	-	1.059284717
63	RY*(2)C3	206	0.002604765	-	1.059888524
64	RY*(3)C3	207	0.001663204	-	1.556399527
65	RY*(4)C3	208	0.001113200	-	0.995870113
66	RY*(5)C3	209	0.001061444	-	1.059804136
67	RY*(6)C3	210	0.000644172	-	1.169278369
68	RY*(7)C3	211	0.000255459	-	1.697216286
69	RY*(8)C3	212	0.000050458	-	1.462725528
70	RY*(9)C3	213	0.000053889	-	2.029428063
71	RY*(10)C3	214	0.000047279	-	1.418004432
72	RY*(11)C3	215	0.000000000	-	1.031176148
73	RY*(12)C3	216	0.000000000	-	3.079723023
74	RY*(13)C3	217	0.000000854	-	2.893211124
75	RY*(14)C3	218	0.000000269	-	23.197301118
76	RY*(15)C3	219	0.000004416	-	0.861943118
77	RY*(16)C3	220	0.000003374	-	0.288148053
78	RY*(17)C3	221	0.000000000	-	1.600600974
79	RY*(18)C3	222	-0.000000000	-	2.777559134
80	RY*(19)C3	223	0.000005183	-	2.761914449
81	RY*(20)C3	224	0.000001421	-	3.277594630
82	RY*(21)C3	225	0.000001030	-	1.718732433
83	RY*(22)C3	226	0.000000195	-	3.123406774
84	RY*(1)O4	227	0.001903088	-	0.696485965
85	RY*(2)O4	228	0.001857534	-	0.892071064
86	RY*(3)O4	229	0.000410180	-	0.622498237
87	RY*(4)O4	230	0.000059962	-	1.835875480
88	RY*(5)O4	231	0.000065031	-	1.421315690
89	RY*(6)O4	232	0.000001618	-	4.979740109
90	RY*(7)O4	233	0.000000012	-	49.435770155
91	RY*(8)O4	234	0.000007223	-	1.043660014
92	RY*(9)O4	235	0.000002813	-	5.321122129
93	RY*(10)O4	236	0.000006010	-	1.937455361
94	RY*(11)O4	237	0.000009430	-	0.931771504
95	RY*(12)O4	238	0.000000007	-	4.931846847
96	RY*(13)O4	239	0.000006933	-	2.015777344
97	RY*(14)O4	240	0.000001052	-	6.975492427
98	RY*(15)O4	241	0.000001007	-	2.014907426
99	RY*(16)O4	242	0.000000343	-	6.744414261
100	RY*(17)O4	243	0.000005836	-	1.468954846
101	RY*(18)O4	244	0.000000301	-	6.701625149
102	RY*(19)O4	245	0.000004914	-	1.770338604
103	RY*(20)O4	246	0.000000538	-	7.192796090
104	RY*(21)O4	247	0.000008751	-	2.126997858
105	RY*(22)O4	248	0.000000379	-	6.842898842
106	RY*(1)H5	249	0.001623602	-	1.658706609
107	RY*(2)H5	250	0.000993345	-	1.277613647
108	RY*(3)H5	251	0.000816243	-	1.148026915
109	RY*(4)H5	252	0.000235727	-	2.113655010
110	RY*(5)H5	253	0.000002319	-	2.635347158
111	RY*(1)H6	254	0.001655776	-	0.646922149
112	RY*(2)H6	255	0.000163144	-	2.031280788
113	RY*(3)H6	256	0.000074667	-	2.202684751
114	RY*(4)H6	257	0.000081407	-	2.372346625
115	RY*(5)H6	258	0.000045396	-	2.573456076
116	RY*(1)H7	259	0.001655776	-	0.646922149
117	RY*(2)H7	260	0.000163144	-	2.031280788
118	RY*(3)H7	261	0.000074667	-	2.202684751
119	RY*(4)H7	262	0.000081407	-	2.372346625
120	RY*(5)H7	263	0.000045396	-	2.573456077
121	RY*(1)H8	264	0.001546769	-	0.768093910
122	RY*(2)H8	265	0.000168779	-	2.066092402
123	RY*(3)H8	266	0.000124958	-	2.163382275
124	RY*(4)H8	267	0.000055075	-	2.520902146
125	RY*(5)H8	268	0.000051058	-	2.467090249
126	RY*(1)H9	269	0.001546769	-	0.768093910
127	RY*(2)H9	270	0.000168779	-	2.066092402
128	RY*(3)H9	271	0.000124958	-	2.163382275
129	RY*(4)H9	272	0.000055075	-	2.520902146
130	RY*(5)H9	273	0.000051058	-	2.467090249
131	RY*(1)H10	274	0.000539529	-	0.808450855
132	RY*(2)H10	275	0.000130259	-	2.042728328
133	RY*(3)H10	276	0.000121115	-	1.939554456
134	RY*(4)H10	277	0.000058062	-	2.155429820
135	RY*(5)H10	278	0.000017731	-	2.643997705
136	RY*(1)H11	279	0.001164046	-	0.713232048
137	RY*(2)H11	280	0.000155200	-	2.007739384
138	RY*(3)H11	281	0.000112486	-	2.003509859
139	RY*(4)H11	282	0.000068231	-	2.164883513
140	RY*(5)H11	283	0.000039749	-	2.721698843
141	RY*(1)H12	284	0.001164046	-	0.713232048
142	RY*(2)H12	285	0.000155200	-	2.007739384
143	RY*(3)H12	286	0.000112486	-	2.003509859
144	RY*(4)H12	287	0.000068231	-	2.164883513
145	RY*(5)H12	288	0.000039749	-	2.721698843
146	BD*(1)C1-C2		0.004957141	-	0.389031654
147	BD*(1)C1-H10		0.005295848	-	0.404917426
148	BD*(1)C1-H11		0.009009001	-	0.398738731
149	BD*(1)C1-H12		0.009009001	-	0.398738731
150	BD*(1)C2-C3		0.016676196	-	0.394205565
151	BD*(1)C2-H8		0.016469317	-	0.402173418
152	BD*(1)C2-H9		0.016469317	-	0.402173418
153	BD*(1)C3-O4		0.013702435	-	0.280678974
154	BD*(1)C3-H6		0.028848628	-	0.374732225
155	BD*(1)C3-H7		0.028848628	-	0.374732225
156	BD*(1)O4-H5		0.005016263	-	0.433507948

WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857.