WebMO Job Summary

Overview

Quantity	Value
Route	#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water)
Stoichiometry	C₆H₁₃NO₂
Symmetry	C1
Basis	6-31G(d)
RHF Energy	-438.971354259 Hartree
MP2 Energy	-440.28145479584 Hartree
Dipole Moment	7.2366 Debye
Server	batch (360160)
CPU time	292.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.3741488	0.07919307963
b	1.1112145	0.03706612593
c	0.9541521	0.03182708819

Partial Charges

Atom	Symbol	Charge
1	C	-0.184035
2	C	-0.084600
3	C	0.819273
4	O	-0.759816
5	H	0.529611
6	O	-0.640999
7	N	-0.937522
8	H	0.389248
9	H	0.390312
10	H	0.226438
11	C	-0.308482
12	C	-0.492496
13	H	0.168311
14	H	0.166436
15	H	0.160794
16	H	0.164925
17	H	0.180430
18	C	-0.511302
19	H	0.184735
20	H	0.170444
21	H	0.181159
22	H	0.187134

Molecular Orbitals

Display Range		- / 161
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.60654 Hartree
2	-	2	-20.55269 Hartree
3	-	2	-15.57491 Hartree
4	-	2	-11.38761 Hartree
5	-	2	-11.28166 Hartree
6	-	2	-11.24327 Hartree
7	-	2	-11.22021 Hartree
8	-	2	-11.21801 Hartree
9	-	2	-11.21299 Hartree
10	-	2	-1.45001 Hartree
11	-	2	-1.35249 Hartree
12	-	2	-1.21159 Hartree
13	-	2	-1.09071 Hartree
14	-	2	-0.99334 Hartree
15	-	2	-0.94969 Hartree
16	-	2	-0.87263 Hartree
17	-	2	-0.80481 Hartree
18	-	2	-0.78897 Hartree
19	-	2	-0.70768 Hartree
20	-	2	-0.68830 Hartree
21	-	2	-0.67109 Hartree
22	-	2	-0.64374 Hartree
23	-	2	-0.61652 Hartree
24	-	2	-0.61097 Hartree
25	-	2	-0.58859 Hartree
26	-	2	-0.57343 Hartree
27	-	2	-0.56317 Hartree
28	-	2	-0.53636 Hartree
29	-	2	-0.52650 Hartree
30	-	2	-0.50525 Hartree
31	-	2	-0.48757 Hartree
32	-	2	-0.47757 Hartree
33	-	2	-0.46712 Hartree
34	-	2	-0.45503 Hartree
35	-	2	-0.44330 Hartree
36	-	2	-0.41749 Hartree
37	-	0	0.17387 Hartree
38	-	0	0.21288 Hartree
39	-	0	0.24851 Hartree
40	-	0	0.26266 Hartree
41	-	0	0.26957 Hartree
42	-	0	0.28913 Hartree
43	-	0	0.29700 Hartree
44	-	0	0.31216 Hartree
45	-	0	0.31820 Hartree
46	-	0	0.32556 Hartree
47	-	0	0.32796 Hartree
48	-	0	0.34830 Hartree
49	-	0	0.37707 Hartree
50	-	0	0.37838 Hartree
51	-	0	0.38564 Hartree
52	-	0	0.40615 Hartree
53	-	0	0.43285 Hartree
54	-	0	0.44943 Hartree
55	-	0	0.46368 Hartree
56	-	0	0.48889 Hartree
57	-	0	0.53404 Hartree
58	-	0	0.57315 Hartree
59	-	0	0.70482 Hartree
60	-	0	0.71587 Hartree
61	-	0	0.72687 Hartree
62	-	0	0.73565 Hartree
63	-	0	0.75757 Hartree
64	-	0	0.78293 Hartree
65	-	0	0.83839 Hartree
66	-	0	0.84540 Hartree
67	-	0	0.86976 Hartree
68	-	0	0.88034 Hartree
69	-	0	0.91875 Hartree
70	-	0	0.92926 Hartree
71	-	0	0.94104 Hartree
72	-	0	0.94259 Hartree
73	-	0	0.97842 Hartree
74	-	0	1.01813 Hartree
75	-	0	1.03948 Hartree
76	-	0	1.06323 Hartree
77	-	0	1.06796 Hartree
78	-	0	1.11065 Hartree
79	-	0	1.11765 Hartree
80	-	0	1.13433 Hartree
81	-	0	1.15682 Hartree
82	-	0	1.16280 Hartree
83	-	0	1.17456 Hartree
84	-	0	1.17956 Hartree
85	-	0	1.18770 Hartree
86	-	0	1.19979 Hartree
87	-	0	1.20662 Hartree
88	-	0	1.21806 Hartree
89	-	0	1.22782 Hartree
90	-	0	1.23390 Hartree
91	-	0	1.25692 Hartree
92	-	0	1.25914 Hartree
93	-	0	1.28376 Hartree
94	-	0	1.29283 Hartree
95	-	0	1.34007 Hartree
96	-	0	1.35921 Hartree
97	-	0	1.37194 Hartree
98	-	0	1.40405 Hartree
99	-	0	1.43490 Hartree
100	-	0	1.48406 Hartree
101	-	0	1.56546 Hartree
102	-	0	1.59301 Hartree
103	-	0	1.64215 Hartree
104	-	0	1.67380 Hartree
105	-	0	1.70207 Hartree
106	-	0	1.76364 Hartree
107	-	0	1.81287 Hartree
108	-	0	1.83752 Hartree
109	-	0	1.86230 Hartree
110	-	0	1.90599 Hartree
111	-	0	1.99412 Hartree
112	-	0	2.00846 Hartree
113	-	0	2.03218 Hartree
114	-	0	2.04498 Hartree
115	-	0	2.08616 Hartree
116	-	0	2.10246 Hartree
117	-	0	2.10754 Hartree
118	-	0	2.15329 Hartree
119	-	0	2.18065 Hartree
120	-	0	2.20586 Hartree
121	-	0	2.23250 Hartree
122	-	0	2.26436 Hartree
123	-	0	2.28914 Hartree
124	-	0	2.29319 Hartree
125	-	0	2.31750 Hartree
126	-	0	2.34661 Hartree
127	-	0	2.35481 Hartree
128	-	0	2.39761 Hartree
129	-	0	2.40472 Hartree
130	-	0	2.44978 Hartree
131	-	0	2.50287 Hartree
132	-	0	2.54214 Hartree
133	-	0	2.59366 Hartree
134	-	0	2.62856 Hartree
135	-	0	2.65371 Hartree
136	-	0	2.67859 Hartree
137	-	0	2.70742 Hartree
138	-	0	2.74025 Hartree
139	-	0	2.74400 Hartree
140	-	0	2.81003 Hartree
141	-	0	2.82811 Hartree
142	-	0	2.88712 Hartree
143	-	0	2.91372 Hartree
144	-	0	2.95871 Hartree
145	-	0	2.99407 Hartree
146	-	0	3.03441 Hartree
147	-	0	3.12552 Hartree
148	-	0	3.14406 Hartree
149	-	0	3.17160 Hartree
150	-	0	3.24397 Hartree
151	-	0	3.36943 Hartree
152	-	0	3.44713 Hartree
153	-	0	4.25599 Hartree
154	-	0	4.34974 Hartree
155	-	0	4.54938 Hartree
156	-	0	4.64964 Hartree
157	-	0	4.68450 Hartree
158	-	0	4.78026 Hartree
159	-	0	4.85303 Hartree
160	-	0	4.97821 Hartree
161	-	0	5.11721 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.24423
2	C	-0.13674
3	C	0.99840
4	O	-0.82188
5	H	0.55607
6	O	-0.75427
7	N	-0.97150
8	H	0.41741
9	H	0.41587
10	H	0.25206
11	C	-0.43171
12	C	-0.63800
13	H	0.22315
14	H	0.21490
15	H	0.21292
16	H	0.22095
17	H	0.22895
18	C	-0.65478
19	H	0.23154
20	H	0.21743
21	H	0.22695
22	H	0.23651

Natural Atomic Orbitals

Display Range		- / 161
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999215323	-11.090206337 Hartree
2	C1 Val(2S)	0.969213462	-0.228268811 Hartree
3	C1 Ryd(3S)	0.001157998	1.768730366 Hartree
4	C1 Ryd(4S)	0.000012587	4.789629461 Hartree
5	C1 Val(2p)	1.027139619	-0.048525503 Hartree
6	C1 Ryd(3p)	0.003040994	1.037617726 Hartree
7	C1 Val(2p)	1.152726783	-0.070029064 Hartree
8	C1 Ryd(3p)	0.003587629	1.070155454 Hartree
9	C1 Val(2p)	1.077983982	-0.057083307 Hartree
10	C1 Ryd(3p)	0.003769450	1.050578110 Hartree
11	C1 Ryd(3d)	0.001407266	2.531750794 Hartree
12	C1 Ryd(3d)	0.000898339	2.391588893 Hartree
13	C1 Ryd(3d)	0.001322868	2.396243391 Hartree
14	C1 Ryd(3d)	0.001212634	2.446909877 Hartree
15	C1 Ryd(3d)	0.001545216	2.584146109 Hartree
16	C2 Cor(1S)	1.999073986	-11.137499966 Hartree
17	C2 Val(2S)	0.978849074	-0.243734153 Hartree
18	C2 Ryd(3S)	0.002161068	1.740770998 Hartree
19	C2 Ryd(4S)	0.000033685	4.797332380 Hartree
20	C2 Val(2p)	1.012649753	-0.061590811 Hartree
21	C2 Ryd(3p)	0.003008329	0.953650317 Hartree
22	C2 Val(2p)	0.927529172	-0.044892559 Hartree
23	C2 Ryd(3p)	0.004351435	1.020585609 Hartree
24	C2 Val(2p)	1.196684963	-0.102275860 Hartree
25	C2 Ryd(3p)	0.004263551	1.126077518 Hartree
26	C2 Ryd(3d)	0.002308683	2.560082284 Hartree
27	C2 Ryd(3d)	0.001254273	2.432577093 Hartree
28	C2 Ryd(3d)	0.001887603	2.403330116 Hartree
29	C2 Ryd(3d)	0.001004113	2.535143837 Hartree
30	C2 Ryd(3d)	0.001679860	2.511581211 Hartree
31	C3 Cor(1S)	1.999367170	-11.263031753 Hartree
32	C3 Val(2S)	0.791672052	-0.131633694 Hartree
33	C3 Ryd(3S)	0.009071617	1.329719137 Hartree
34	C3 Ryd(4S)	0.000424974	4.082965541 Hartree
35	C3 Val(2p)	0.680175180	0.041706448 Hartree
36	C3 Ryd(3p)	0.007510527	0.922292699 Hartree
37	C3 Val(2p)	0.790320659	0.075429657 Hartree
38	C3 Ryd(3p)	0.017833149	0.976136630 Hartree
39	C3 Val(2p)	0.687256393	0.027163049 Hartree
40	C3 Ryd(3p)	0.006734600	0.882650175 Hartree
41	C3 Ryd(3d)	0.003006739	2.840616002 Hartree
42	C3 Ryd(3d)	0.001094340	2.738640839 Hartree
43	C3 Ryd(3d)	0.003268342	2.780982750 Hartree
44	C3 Ryd(3d)	0.002365173	2.825271508 Hartree
45	C3 Ryd(3d)	0.001503644	2.525778904 Hartree
46	O4 Cor(1S)	1.999759066	-20.383476377 Hartree
47	O4 Val(2S)	1.681013504	-1.184463099 Hartree
48	O4 Ryd(3S)	0.000676879	2.103503047 Hartree
49	O4 Ryd(4S)	0.000140922	4.092829630 Hartree
50	O4 Val(2p)	1.726566993	-0.469898052 Hartree
51	O4 Ryd(3p)	0.001313614	1.385315599 Hartree
52	O4 Val(2p)	1.627615237	-0.437133851 Hartree
53	O4 Ryd(3p)	0.000913407	1.611301501 Hartree
54	O4 Val(2p)	1.765763470	-0.481915113 Hartree
55	O4 Ryd(3p)	0.001109545	1.367684641 Hartree
56	O4 Ryd(3d)	0.001446472	2.197077250 Hartree
57	O4 Ryd(3d)	0.004525472	2.427414673 Hartree
58	O4 Ryd(3d)	0.002611875	2.222984541 Hartree
59	O4 Ryd(3d)	0.004613057	2.446577900 Hartree
60	O4 Ryd(3d)	0.003808845	2.195694828 Hartree
61	H5 Val(1S)	0.441252781	0.294297856 Hartree
62	H5 Ryd(2S)	0.002678184	0.940732889 Hartree
63	O6 Cor(1S)	1.999761146	-20.280300078 Hartree
64	O6 Val(2S)	1.700788706	-1.144966686 Hartree
65	O6 Ryd(3S)	0.000561745	2.653059642 Hartree
66	O6 Ryd(4S)	0.000096697	3.375996071 Hartree
67	O6 Val(2p)	1.710874281	-0.384811420 Hartree
68	O6 Ryd(3p)	0.001447844	1.460745228 Hartree
69	O6 Val(2p)	1.617887616	-0.425474193 Hartree
70	O6 Ryd(3p)	0.000365022	1.795993543 Hartree
71	O6 Val(2p)	1.701254479	-0.379595543 Hartree
72	O6 Ryd(3p)	0.001173192	1.394269386 Hartree
73	O6 Ryd(3d)	0.006094559	2.332551730 Hartree
74	O6 Ryd(3d)	0.000283440	2.142617141 Hartree
75	O6 Ryd(3d)	0.005891275	2.247245710 Hartree
76	O6 Ryd(3d)	0.005805097	2.583561605 Hartree
77	O6 Ryd(3d)	0.001985961	2.298546379 Hartree
78	N7 Cor(1S)	1.999646978	-15.410961120 Hartree
79	N7 Val(2S)	1.430023073	-0.731579812 Hartree
80	N7 Ryd(3S)	0.000786745	1.747546551 Hartree
81	N7 Ryd(4S)	0.000028300	4.156287140 Hartree
82	N7 Val(2p)	1.482748629	-0.276399139 Hartree
83	N7 Ryd(3p)	0.002837838	1.170815461 Hartree
84	N7 Val(2p)	1.323239357	-0.231418653 Hartree
85	N7 Ryd(3p)	0.002402184	1.120240367 Hartree
86	N7 Val(2p)	1.719546792	-0.344486804 Hartree
87	N7 Ryd(3p)	0.004518605	1.190345355 Hartree
88	N7 Ryd(3d)	0.001948990	2.709851995 Hartree
89	N7 Ryd(3d)	0.001473477	2.448162032 Hartree
90	N7 Ryd(3d)	0.000422920	2.185904258 Hartree
91	N7 Ryd(3d)	0.000286072	2.295963753 Hartree
92	N7 Ryd(3d)	0.001593584	2.475894190 Hartree
93	H8 Val(1S)	0.581697129	0.290054278 Hartree
94	H8 Ryd(2S)	0.000889362	0.751952668 Hartree
95	H9 Val(1S)	0.583071664	0.288924768 Hartree
96	H9 Ryd(2S)	0.001062343	0.787968486 Hartree
97	H10 Val(1S)	0.746523746	0.191993135 Hartree
98	H10 Ryd(2S)	0.001418644	0.805706474 Hartree
99	C11 Cor(1S)	1.999333270	-11.071366173 Hartree
100	C11 Val(2S)	1.024135164	-0.239312739 Hartree
101	C11 Ryd(3S)	0.001133746	1.657742092 Hartree
102	C11 Ryd(4S)	0.000013455	4.729590670 Hartree
103	C11 Val(2p)	1.043503587	-0.032452717 Hartree
104	C11 Ryd(3p)	0.003106987	0.945463070 Hartree
105	C11 Val(2p)	1.132393452	-0.044802160 Hartree
106	C11 Ryd(3p)	0.001766891	0.862755209 Hartree
107	C11 Val(2p)	1.215017357	-0.062636110 Hartree
108	C11 Ryd(3p)	0.005055537	1.065526450 Hartree
109	C11 Ryd(3d)	0.001433792	2.523638329 Hartree
110	C11 Ryd(3d)	0.000541783	2.299287040 Hartree
111	C11 Ryd(3d)	0.001174262	2.363400882 Hartree
112	C11 Ryd(3d)	0.001116971	2.469527006 Hartree
113	C11 Ryd(3d)	0.001984127	2.543402784 Hartree
114	C12 Cor(1S)	1.999485307	-11.073163019 Hartree
115	C12 Val(2S)	1.093903038	-0.274319168 Hartree
116	C12 Ryd(3S)	0.000426105	1.505857247 Hartree
117	C12 Ryd(4S)	0.000007765	4.667731762 Hartree
118	C12 Val(2p)	1.094505261	-0.038367366 Hartree
119	C12 Ryd(3p)	0.001535950	0.805409210 Hartree
120	C12 Val(2p)	1.221473106	-0.063453157 Hartree
121	C12 Ryd(3p)	0.002309139	0.907731862 Hartree
122	C12 Val(2p)	1.216658774	-0.061030025 Hartree
123	C12 Ryd(3p)	0.001624177	0.866478609 Hartree
124	C12 Ryd(3d)	0.001480234	2.420179256 Hartree
125	C12 Ryd(3d)	0.000507810	2.248646030 Hartree
126	C12 Ryd(3d)	0.000970125	2.299957258 Hartree
127	C12 Ryd(3d)	0.001127145	2.410765562 Hartree
128	C12 Ryd(3d)	0.001982399	2.528956866 Hartree
129	H13 Val(1S)	0.776210152	0.181253064 Hartree
130	H13 Ryd(2S)	0.000644102	0.824350876 Hartree
131	H14 Val(1S)	0.784303641	0.175835008 Hartree
132	H14 Ryd(2S)	0.000796527	0.875320696 Hartree
133	H15 Val(1S)	0.786152648	0.171113690 Hartree
134	H15 Ryd(2S)	0.000923560	0.845532790 Hartree
135	H16 Val(1S)	0.777783886	0.180644781 Hartree
136	H16 Ryd(2S)	0.001261435	0.858371187 Hartree
137	H17 Val(1S)	0.769464504	0.192380338 Hartree
138	H17 Ryd(2S)	0.001587824	0.899550715 Hartree
139	C18 Cor(1S)	1.999447785	-11.074412304 Hartree
140	C18 Val(2S)	1.088981939	-0.277557495 Hartree
141	C18 Ryd(3S)	0.000631362	1.541212795 Hartree
142	C18 Ryd(4S)	0.000009780	4.663366472 Hartree
143	C18 Val(2p)	1.241083728	-0.078100038 Hartree
144	C18 Ryd(3p)	0.003046023	0.969908715 Hartree
145	C18 Val(2p)	1.228109532	-0.073266232 Hartree
146	C18 Ryd(3p)	0.002559558	0.921921681 Hartree
147	C18 Val(2p)	1.083143490	-0.043763896 Hartree
148	C18 Ryd(3p)	0.001727813	0.772840364 Hartree
149	C18 Ryd(3d)	0.001739846	2.462119860 Hartree
150	C18 Ryd(3d)	0.000654766	2.271934468 Hartree
151	C18 Ryd(3d)	0.001177314	2.385221738 Hartree
152	C18 Ryd(3d)	0.000966950	2.322671469 Hartree
153	C18 Ryd(3d)	0.001496977	2.528065122 Hartree
154	H19 Val(1S)	0.767794767	0.184366440 Hartree
155	H19 Ryd(2S)	0.000661823	0.869642861 Hartree
156	H20 Val(1S)	0.781663147	0.165837988 Hartree
157	H20 Ryd(2S)	0.000909666	0.886156675 Hartree
158	H21 Val(1S)	0.772057257	0.179857413 Hartree
159	H21 Ryd(2S)	0.000988276	0.866707330 Hartree
160	H22 Val(1S)	0.761600502	0.182976722 Hartree
161	H22 Ryd(2S)	0.001887633	0.865584492 Hartree

Natural Hybrid Orbitals

Display Range		- / 161
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(25.00%)p3.00(74.88%)d0.01(0.13%)	0.960944878	-0.074128780 Hartree
2	BD(1)C2(C1) 2s(28.22%)p2.54(71.68%)d0.00(0.10%)	1.026662607	-0.104206460 Hartree
3	BD(1)C1(C11) 1s(27.20%)p2.67(72.69%)d0.00(0.11%)	1.026457332	-0.085786248 Hartree
4	BD(1)C11(C1) 11s(27.07%)p2.69(72.81%)d0.00(0.11%)	0.971053017	-0.050243598 Hartree
5	BD(1)C1(C18) 1s(26.04%)p2.84(73.85%)d0.00(0.11%)	1.017738055	-0.090085689 Hartree
6	BD(1)C18(C1) 18s(27.98%)p2.57(71.91%)d0.00(0.11%)	0.981856405	-0.061921592 Hartree
7	BD(1)C1(H22) 1s(21.78%)p3.58(78.08%)d0.01(0.14%)	1.228496979	-0.131120638 Hartree
8	BD(1)H22(C1) 22s(100.00%)	0.761589244	0.185693246 Hartree
9	BD(1)C2(C3) 2s(23.59%)p3.23(76.25%)d0.01(0.16%)	1.048883517	-0.136367216 Hartree
10	BD(1)C3(C2) 3s(38.80%)p1.57(61.07%)d0.00(0.13%)	1.001709033	-0.115166337 Hartree
11	BD(1)C2(N7) 2s(22.88%)p3.36(76.89%)d0.01(0.23%)	0.802053014	-0.021145391 Hartree
12	BD(1)N7(C2) 7s(31.13%)p2.21(68.77%)d0.00(0.10%)	1.200642867	-0.326887779 Hartree
13	BD(1)C2(H10) 2s(25.31%)p2.95(74.56%)d0.01(0.13%)	1.247691899	-0.163119662 Hartree
14	BD(1)H10(C2) 10s(100.00%)	0.746512868	0.194665949 Hartree
15	BD(1)C3(O4) 3s(27.77%)p2.59(71.96%)d0.01(0.27%)	0.660886537	0.057995492 Hartree
16	BD(1)O4(C3) 4s(33.34%)p1.99(66.32%)d0.01(0.34%)	1.405372517	-0.618654289 Hartree
17	BD(1)C3(O6) 3s(33.51%)p1.98(66.30%)d0.01(0.19%)	0.678221134	0.127328847 Hartree
18	BD(1)O6(C3) 6s(42.87%)p1.32(56.66%)d0.01(0.47%)	1.334943169	-0.624907607 Hartree
19	BD(2)C3(O6) 3s(0.01%)p99.99(99.60%)d31.48(0.38%)	0.619427881	0.000164086 Hartree
20	BD(2)O6(C3) 6s(0.00%)p1.00(99.56%)d0.00(0.44%)	1.542403173	-0.333668618 Hartree
21	BD(1)O4(H5) 4s(25.80%)p2.86(73.86%)d0.01(0.34%)	1.584513601	-0.635300524 Hartree
22	BD(1)H5(O4) 5s(100.00%)	0.441123334	0.306815702 Hartree
23	BD(1)N7(H8) 7s(24.56%)p3.07(75.32%)d0.01(0.13%)	1.414402099	-0.367388122 Hartree
24	BD(1)H8(N7) 8s(100.00%)	0.581695499	0.291322594 Hartree
25	BD(1)N7(H9) 7s(25.49%)p2.92(74.39%)d0.00(0.12%)	1.415758701	-0.371724948 Hartree
26	BD(1)H9(N7) 9s(100.00%)	0.583067801	0.290872718 Hartree
27	BD(1)C11(C12) 11s(27.16%)p2.68(72.73%)d0.00(0.11%)	1.008201933	-0.067371262 Hartree
28	BD(1)C12(C11) 12s(28.27%)p2.53(71.62%)d0.00(0.10%)	0.988626796	-0.054813517 Hartree
29	BD(1)C11(H16) 11s(22.71%)p3.40(77.16%)d0.01(0.13%)	1.215758390	-0.115098852 Hartree
30	BD(1)H16(C11) 16s(100.00%)	0.777781715	0.181813005 Hartree
31	BD(1)C11(H17) 11s(23.07%)p3.33(76.80%)d0.01(0.13%)	1.227180183	-0.120653102 Hartree
32	BD(1)H17(C11) 17s(100.00%)	0.769459086	0.194253069 Hartree
33	BD(1)C12(H13) 12s(23.99%)p3.16(75.89%)d0.01(0.12%)	1.218487217	-0.118235594 Hartree
34	BD(1)H13(C12) 13s(100.00%)	0.776210101	0.181431429 Hartree
35	BD(1)C12(H14) 12s(24.02%)p3.16(75.85%)d0.01(0.13%)	1.213907409	-0.119371535 Hartree
36	BD(1)H14(C12) 14s(100.00%)	0.784303430	0.176195230 Hartree
37	BD(1)C12(H15) 12s(23.70%)p3.21(76.17%)d0.01(0.13%)	1.212609675	-0.119654427 Hartree
38	BD(1)H15(C12) 15s(100.00%)	0.786151885	0.171794792 Hartree
39	BD(1)C18(H19) 18s(24.22%)p3.12(75.66%)d0.00(0.12%)	1.226959662	-0.128107439 Hartree
40	BD(1)H19(C18) 19s(100.00%)	0.767794725	0.184529263 Hartree
41	BD(1)C18(H20) 18s(23.56%)p3.24(76.31%)d0.01(0.13%)	1.216057365	-0.129880622 Hartree
42	BD(1)H20(C18) 20s(100.00%)	0.781662222	0.166589401 Hartree
43	BD(1)C18(H21) 18s(24.19%)p3.13(75.68%)d0.01(0.12%)	1.223894527	-0.128691040 Hartree
44	BD(1)H21(C18) 21s(100.00%)	0.772057100	0.180170052 Hartree
45	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999214513	-11.089955793 Hartree
46	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999075199	-11.137877065 Hartree
47	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999373602	-11.263126423 Hartree
48	CR(1)O4 s(100.00%)p0.00(0.00%)	1.999759135	-20.384524390 Hartree
49	CR(1)O6 s(100.00%)p0.00(0.00%)	1.999758868	-20.281888022 Hartree
50	CR(1)N7 s(100.00%)p0.00(0.00%)	1.999647753	-15.410834117 Hartree
51	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999333794	-11.071204941 Hartree
52	CR(1)C12 s(100.00%)p0.00(0.00%)	1.999485641	-11.072946491 Hartree
53	CR(1)C18 s(100.00%)p0.00(0.00%)	1.999448775	-11.074237694 Hartree
54	LP(1)O4 s(40.75%)p1.45(59.15%)d0.00(0.10%)	1.979300510	-0.832518989 Hartree
55	LP(2)O4 s(0.05%)p99.99(99.73%)d4.46(0.22%)	1.849623964	-0.491558957 Hartree
56	LP(1)O6 s(57.00%)p0.75(42.93%)d0.00(0.07%)	1.977037776	-0.940785630 Hartree
57	LP(2)O6 s(0.07%)p99.99(99.66%)d3.87(0.27%)	1.896476102	-0.439006019 Hartree
58	LP(1)N7 s(18.74%)p4.33(81.23%)d0.00(0.03%)	1.935786044	-0.505415871 Hartree
59	RY*(1)C1 s(5.04%)p17.04(85.93%)d1.79(9.02%)	0.004042302	1.405260999 Hartree
60	RY*(2)C1 s(0.16%)p99.99(95.92%)d24.19(3.92%)	0.003229935	1.093972537 Hartree
61	RY*(3)C1 s(5.79%)p15.64(90.53%)d0.64(3.69%)	0.002733566	1.105832661 Hartree
62	RY*(4)C1 s(75.24%)p0.09(7.14%)d0.23(17.62%)	0.000445168	1.904042764 Hartree
63	RY*(5)C1 s(12.26%)p0.41(4.99%)d6.75(82.76%)	0.000321403	2.328853260 Hartree
64	RY*(6)C1 s(1.18%)p1.16(1.37%)d82.46(97.45%)	0.000266087	2.374143234 Hartree
65	RY*(7)C1 s(0.30%)p7.71(2.31%)d99.99(97.40%)	0.000168867	2.385590432 Hartree
66	RY*(8)C1 s(0.04%)p66.35(2.63%)d99.99(97.33%)	0.000111457	2.400648722 Hartree
67	RY*(9)C1 s(6.28%)p1.47(9.24%)d13.46(84.49%)	0.000059827	2.462062977 Hartree
68	RY*(10)C1 s(93.70%)p0.00(0.46%)d0.06(5.84%)	0.000003780	4.583906723 Hartree
69	RY*(1)C2 s(0.06%)p99.99(97.36%)d44.76(2.58%)	0.005578478	1.331026318 Hartree
70	RY*(2)C2 s(0.34%)p99.99(81.61%)d53.80(18.05%)	0.002178820	1.285815767 Hartree
71	RY*(3)C2 s(17.40%)p3.44(59.91%)d1.30(22.69%)	0.001845872	1.371555280 Hartree
72	RY*(4)C2 s(41.50%)p0.65(26.81%)d0.76(31.68%)	0.001502668	1.785653553 Hartree
73	RY*(5)C2 s(27.25%)p0.21(5.68%)d2.46(67.07%)	0.000503494	2.142710704 Hartree
74	RY*(6)C2 s(5.97%)p1.38(8.23%)d14.37(85.79%)	0.000308426	2.328534060 Hartree
75	RY*(7)C2 s(4.78%)p2.12(10.11%)d17.81(85.11%)	0.000248542	2.348421739 Hartree
76	RY*(8)C2 s(8.36%)p0.87(7.29%)d10.08(84.35%)	0.000110871	2.466946948 Hartree
77	RY*(9)C2 s(2.98%)p0.98(2.92%)d31.56(94.10%)	0.000085754	2.499916212 Hartree
78	RY*(10)C2 s(91.36%)p0.01(0.69%)d0.09(7.95%)	0.000010387	4.493273228 Hartree
79	RY*(1)C3 s(19.98%)p4.00(79.83%)d0.01(0.19%)	0.019215178	0.997374568 Hartree
80	RY*(2)C3 s(7.28%)p10.67(77.64%)d2.07(15.09%)	0.011305110	1.264082552 Hartree
81	RY*(3)C3 s(3.62%)p4.29(15.56%)d22.31(80.82%)	0.003598858	2.321999285 Hartree
82	RY*(4)C3 s(4.52%)p5.23(23.62%)d15.91(71.87%)	0.002808469	2.459889758 Hartree
83	RY*(5)C3 s(12.51%)p3.90(48.85%)d3.09(38.63%)	0.002461927	1.689747631 Hartree
84	RY*(6)C3 s(32.88%)p0.85(27.97%)d1.19(39.15%)	0.001716993	1.748590922 Hartree
85	RY*(7)C3 s(29.60%)p0.14(4.11%)d2.24(66.28%)	0.000687000	2.435023135 Hartree
86	RY*(8)C3 s(76.21%)p0.07(5.37%)d0.24(18.42%)	0.000117050	3.887080330 Hartree
87	RY*(9)C3 s(12.94%)p1.39(17.99%)d5.34(69.07%)	0.000066954	2.354034756 Hartree
88	RY*(10)C3 s(0.36%)p0.38(0.14%)d99.99(99.50%)	0.000008836	2.689669289 Hartree
89	RY*(1)O4 s(8.91%)p8.82(78.62%)d1.40(12.47%)	0.001472699	1.764975533 Hartree
90	RY*(2)O4 s(3.78%)p23.86(90.11%)d1.62(6.11%)	0.000889377	1.416618524 Hartree
91	RY*(3)O4 s(59.00%)p0.37(22.01%)d0.32(18.99%)	0.000674655	1.966489869 Hartree
92	RY*(4)O4 s(10.43%)p8.08(84.34%)d0.50(5.23%)	0.000135881	1.640925280 Hartree
93	RY*(5)O4 s(19.19%)p0.98(18.84%)d3.23(61.97%)	0.000073123	2.518343513 Hartree
94	RY*(6)O4 s(9.17%)p0.17(1.57%)d9.74(89.26%)	0.000030978	2.154645319 Hartree
95	RY*(7)O4 s(73.77%)p0.03(1.86%)d0.33(24.37%)	0.000010991	3.927342737 Hartree
96	RY*(8)O4 s(1.76%)p1.52(2.68%)d54.40(95.57%)	0.000004002	2.050422779 Hartree
97	RY*(9)O4 s(10.84%)p0.02(0.26%)d8.20(88.90%)	0.000011809	2.430297214 Hartree
98	RY*(10)O4 s(3.21%)p0.21(0.67%)d29.97(96.12%)	0.000005116	2.185993499 Hartree
99	RY*(1)H5 s(100.00%)	0.002807631	0.928215043 Hartree
100	RY*(1)O6 s(3.27%)p27.91(91.26%)d1.67(5.47%)	0.002330469	1.664063204 Hartree
101	RY*(2)O6 s(45.37%)p0.96(43.34%)d0.25(11.29%)	0.000555435	2.099249081 Hartree
102	RY*(3)O6 s(30.47%)p1.94(59.25%)d0.34(10.28%)	0.000453553	1.975322063 Hartree
103	RY*(4)O6 s(35.70%)p0.36(12.71%)d1.45(51.60%)	0.000160423	2.952284061 Hartree
104	RY*(5)O6 s(17.44%)p3.36(58.58%)d1.38(23.98%)	0.000099902	1.433919807 Hartree
105	RY*(6)O6 s(8.38%)p0.95(7.94%)d9.98(83.67%)	0.000027358	2.151919450 Hartree
106	RY*(7)O6 s(0.92%)p0.92(0.85%)d99.99(98.22%)	0.000005741	2.148243269 Hartree
107	RY*(8)O6 s(13.23%)p0.40(5.27%)d6.16(81.50%)	0.000004950	2.460425729 Hartree
108	RY*(9)O6 s(45.01%)p0.43(19.41%)d0.79(35.58%)	0.000009645	3.287200582 Hartree
109	RY*(10)O6 s(0.26%)p10.12(2.59%)d99.99(97.15%)	0.000004496	2.117067164 Hartree
110	RY*(1)N7 s(8.10%)p10.93(88.52%)d0.42(3.38%)	0.002751003	1.227709269 Hartree
111	RY*(2)N7 s(1.60%)p54.46(87.41%)d6.85(10.99%)	0.001696038	1.388384901 Hartree
112	RY*(3)N7 s(41.30%)p1.37(56.45%)d0.05(2.25%)	0.000503679	1.413850505 Hartree
113	RY*(4)N7 s(25.58%)p1.25(32.00%)d1.66(42.42%)	0.000213303	1.931451089 Hartree
114	RY*(5)N7 s(9.57%)p1.56(14.94%)d7.89(75.49%)	0.000028089	2.062526235 Hartree
115	RY*(6)N7 s(4.35%)p2.25(9.81%)d19.73(85.84%)	0.000036652	2.345959872 Hartree
116	RY*(7)N7 s(7.08%)p0.56(3.94%)d12.56(88.97%)	0.000014579	2.260443694 Hartree
117	RY*(8)N7 s(0.01%)p99.99(3.30%)d99.99(96.69%)	0.000011279	2.264243613 Hartree
118	RY*(9)N7 s(10.98%)p0.28(3.11%)d7.82(85.91%)	0.000007184	2.551437719 Hartree
119	RY*(10)N7 s(91.50%)p0.01(0.81%)d0.08(7.69%)	0.000004273	4.042409514 Hartree
120	RY*(1)H8 s(100.00%)	0.000890992	0.750684352 Hartree
121	RY*(1)H9 s(100.00%)	0.001066206	0.786020537 Hartree
122	RY*(1)H10 s(100.00%)	0.001429522	0.803033660 Hartree
123	RY*(1)C11 s(0.38%)p99.99(93.49%)d16.06(6.13%)	0.004971276	1.243255372 Hartree
124	RY*(2)C11 s(4.21%)p22.11(93.20%)d0.61(2.58%)	0.003164916	1.041376391 Hartree
125	RY*(3)C11 s(2.93%)p26.40(77.49%)d6.67(19.57%)	0.001108822	1.176878775 Hartree
126	RY*(4)C11 s(85.87%)p0.09(7.47%)d0.08(6.66%)	0.000532678	1.694790920 Hartree
127	RY*(5)C11 s(5.38%)p0.93(5.02%)d16.64(89.59%)	0.000168211	2.309606775 Hartree
128	RY*(6)C11 s(1.00%)p13.32(13.36%)d85.38(85.64%)	0.000112111	2.207428941 Hartree
129	RY*(7)C11 s(1.73%)p1.98(3.41%)d54.94(94.86%)	0.000108263	2.512218023 Hartree
130	RY*(8)C11 s(1.14%)p3.12(3.55%)d83.67(95.31%)	0.000009626	2.290683841 Hartree
131	RY*(9)C11 s(97.33%)p0.00(0.41%)d0.02(2.26%)	0.000003540	4.607918497 Hartree
132	RY*(10)C11 s(0.01%)p1.00(3.08%)d31.46(96.91%)	0.000003620	2.350177853 Hartree
133	RY*(1)C12 s(2.93%)p30.69(89.94%)d2.43(7.13%)	0.002509970	1.105789447 Hartree
134	RY*(2)C12 s(0.06%)p99.99(86.09%)d99.99(13.85%)	0.001807763	1.122913943 Hartree
135	RY*(3)C12 s(18.66%)p4.14(77.26%)d0.22(4.09%)	0.000359992	0.964647752 Hartree
136	RY*(4)C12 s(59.36%)p0.32(19.00%)d0.36(21.65%)	0.000172075	1.685797621 Hartree
137	RY*(5)C12 s(98.81%)p0.01(0.71%)d0.00(0.48%)	0.000000484	4.556434727 Hartree
138	RY*(6)C12 s(6.06%)p1.49(9.06%)d14.00(84.88%)	0.000007547	2.197504011 Hartree
139	RY*(7)C12 s(0.01%)p99.99(6.46%)d99.99(93.53%)	0.000004350	2.181140593 Hartree
140	RY*(8)C12 s(0.01%)p99.99(1.89%)d99.99(98.10%)	0.000003206	2.253814028 Hartree
141	RY*(9)C12 s(10.01%)p0.33(3.27%)d8.66(86.72%)	0.000009960	2.268760519 Hartree
142	RY*(10)C12 s(4.10%)p1.66(6.80%)d21.74(89.10%)	0.000004249	2.299599850 Hartree
143	RY*(1)H13 s(100.00%)	0.000644153	0.824172511 Hartree
144	RY*(1)H14 s(100.00%)	0.000796738	0.874960474 Hartree
145	RY*(1)H15 s(100.00%)	0.000924323	0.844851688 Hartree
146	RY*(1)H16 s(100.00%)	0.001263606	0.857202963 Hartree
147	RY*(1)H17 s(100.00%)	0.001593243	0.897677984 Hartree
148	RY*(1)C18 s(0.02%)p99.99(94.84%)d99.99(5.14%)	0.003041235	1.075801855 Hartree
149	RY*(2)C18 s(7.42%)p11.70(86.75%)d0.79(5.83%)	0.002566620	1.099123342 Hartree
150	RY*(3)C18 s(41.19%)p1.25(51.44%)d0.18(7.37%)	0.000614388	1.231478997 Hartree
151	RY*(4)C18 s(43.05%)p1.18(50.71%)d0.14(6.23%)	0.000237874	1.247894776 Hartree
152	RY*(5)C18 s(2.44%)p2.43(5.92%)d37.55(91.64%)	0.000066539	2.315705282 Hartree
153	RY*(6)C18 s(0.32%)p4.51(1.46%)d99.99(98.22%)	0.000004646	2.309181283 Hartree
154	RY*(7)C18 s(10.20%)p0.66(6.76%)d8.14(83.04%)	0.000013017	2.323741673 Hartree
155	RY*(8)C18 s(93.45%)p0.01(0.60%)d0.06(5.94%)	0.000001705	4.498758849 Hartree
156	RY*(9)C18 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000005521	2.238020364 Hartree
157	RY*(10)C18 s(1.95%)p0.98(1.90%)d49.42(96.16%)	0.000008585	2.475294683 Hartree
158	RY*(1)H19 s(100.00%)	0.000661865	0.869480039 Hartree
159	RY*(1)H20 s(100.00%)	0.000910591	0.885405262 Hartree
160	RY*(1)H21 s(100.00%)	0.000988433	0.866394691 Hartree
161	RY*(1)H22 s(100.00%)	0.001898891	0.862867968 Hartree

Natural Bond Orbitals

Display Range		- / 161
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1316, 1317	1.966747733	-0.795267285 Hartree
2	BD(1)C1-C11	1318, 1319	1.980696086	-0.785741760 Hartree
3	BD(1)C1-C18	1320, 1321	1.985677869	-0.791050321 Hartree
4	BD(1)C1-H22	1322, 1323	1.972603362	-0.657466957 Hartree
5	BD(1)C2-C3	1324, 1325	1.984435886	-0.857377983 Hartree
6	BD(1)C2-N7	1326, 1327	1.991003760	-0.945264139 Hartree
7	BD(1)C2-H10	1328, 1329	1.974825027	-0.692767078 Hartree
8	BD(1)C3-O4	1330, 1331	1.996698144	-1.201455479 Hartree
9	BD(1)C3-O6	1332, 1333	1.996316392	-1.382156995 Hartree
10	BD(2)C3-O6	1334, 1335	1.995052791	-0.527682147 Hartree
11	BD(1)O4-H5	1336, 1337	1.983809400	-0.975864857 Hartree
12	BD(1)N7-H8	1338, 1339	1.992413771	-0.826028790 Hartree
13	BD(1)N7-H9	1340, 1341	1.992207376	-0.832171259 Hartree
14	BD(1)C11-C12	1342, 1343	1.990732477	-0.782789971 Hartree
15	BD(1)C11-H16	1344, 1345	1.983409034	-0.654401925 Hartree
16	BD(1)C11-H17	1346, 1347	1.983289539	-0.656354574 Hartree
17	BD(1)C12-H13	1348, 1349	1.991002076	-0.662964268 Hartree
18	BD(1)C12-H14	1350, 1351	1.991968886	-0.666514979 Hartree
19	BD(1)C12-H15	1352, 1353	1.992217132	-0.663665898 Hartree
20	BD(1)C18-H19	1354, 1355	1.990005572	-0.670633457 Hartree
21	BD(1)C18-H20	1356, 1357	1.990811417	-0.670829829 Hartree
22	BD(1)C18-H21	1358, 1359	1.991273129	-0.672668530 Hartree
23	CR(1)C1	1360	1.999214513	-11.089955793 Hartree
24	CR(1)C2	1361	1.999075199	-11.137877065 Hartree
25	CR(1)C3	1362	1.999373602	-11.263126423 Hartree
26	CR(1)O4	1363	1.999759135	-20.384524390 Hartree
27	CR(1)O6	1364	1.999758868	-20.281888022 Hartree
28	CR(1)N7	1365	1.999647753	-15.410834117 Hartree
29	CR(1)C11	1366	1.999333794	-11.071204941 Hartree
30	CR(1)C12	1367	1.999485641	-11.072946491 Hartree
31	CR(1)C18	1368	1.999448775	-11.074237694 Hartree
32	LP(1)O4	1369	1.979300510	-0.832518989 Hartree
33	LP(2)O4	1370	1.849623964	-0.491558957 Hartree
34	LP(1)O6	1371	1.977037776	-0.940785630 Hartree
35	LP(2)O6	1372	1.896476102	-0.439006019 Hartree
36	LP(1)N7	1373	1.935786044	-0.505415871 Hartree
37	RY*(1)C1	1374	0.004042302	1.405260999 Hartree
38	RY*(2)C1	1375	0.003229935	1.093972537 Hartree
39	RY*(3)C1	1376	0.002733566	1.105832661 Hartree
40	RY*(4)C1	1377	0.000445168	1.904042764 Hartree
41	RY*(5)C1	1378	0.000321403	2.328853260 Hartree
42	RY*(6)C1	1379	0.000266087	2.374143234 Hartree
43	RY*(7)C1	1380	0.000168867	2.385590432 Hartree
44	RY*(8)C1	1381	0.000111457	2.400648722 Hartree
45	RY*(9)C1	1382	0.000059827	2.462062977 Hartree
46	RY*(10)C1	1383	0.000003780	4.583906723 Hartree
47	RY*(1)C2	1384	0.005578478	1.331026318 Hartree
48	RY*(2)C2	1385	0.002178820	1.285815767 Hartree
49	RY*(3)C2	1386	0.001845872	1.371555280 Hartree
50	RY*(4)C2	1387	0.001502668	1.785653553 Hartree
51	RY*(5)C2	1388	0.000503494	2.142710704 Hartree
52	RY*(6)C2	1389	0.000308426	2.328534060 Hartree
53	RY*(7)C2	1390	0.000248542	2.348421739 Hartree
54	RY*(8)C2	1391	0.000110871	2.466946948 Hartree
55	RY*(9)C2	1392	0.000085754	2.499916212 Hartree
56	RY*(10)C2	1393	0.000010387	4.493273228 Hartree
57	RY*(1)C3	1394	0.019215178	0.997374568 Hartree
58	RY*(2)C3	1395	0.011305110	1.264082552 Hartree
59	RY*(3)C3	1396	0.003598858	2.321999285 Hartree
60	RY*(4)C3	1397	0.002808469	2.459889758 Hartree
61	RY*(5)C3	1398	0.002461927	1.689747631 Hartree
62	RY*(6)C3	1399	0.001716993	1.748590922 Hartree
63	RY*(7)C3	1400	0.000687000	2.435023135 Hartree
64	RY*(8)C3	1401	0.000117050	3.887080330 Hartree
65	RY*(9)C3	1402	0.000066954	2.354034756 Hartree
66	RY*(10)C3	1403	0.000008836	2.689669289 Hartree
67	RY*(1)O4	1404	0.001472699	1.764975533 Hartree
68	RY*(2)O4	1405	0.000889377	1.416618524 Hartree
69	RY*(3)O4	1406	0.000674655	1.966489869 Hartree
70	RY*(4)O4	1407	0.000135881	1.640925280 Hartree
71	RY*(5)O4	1408	0.000073123	2.518343513 Hartree
72	RY*(6)O4	1409	0.000030978	2.154645319 Hartree
73	RY*(7)O4	1410	0.000010991	3.927342737 Hartree
74	RY*(8)O4	1411	0.000004002	2.050422779 Hartree
75	RY*(9)O4	1412	0.000011809	2.430297214 Hartree
76	RY*(10)O4	1413	0.000005116	2.185993499 Hartree
77	RY*(1)H5	1414	0.002807631	0.928215043 Hartree
78	RY*(1)O6	1415	0.002330469	1.664063204 Hartree
79	RY*(2)O6	1416	0.000555435	2.099249081 Hartree
80	RY*(3)O6	1417	0.000453553	1.975322063 Hartree
81	RY*(4)O6	1418	0.000160423	2.952284061 Hartree
82	RY*(5)O6	1419	0.000099902	1.433919807 Hartree
83	RY*(6)O6	1420	0.000027358	2.151919450 Hartree
84	RY*(7)O6	1421	0.000005741	2.148243269 Hartree
85	RY*(8)O6	1422	0.000004950	2.460425729 Hartree
86	RY*(9)O6	1423	0.000009645	3.287200582 Hartree
87	RY*(10)O6	1424	0.000004496	2.117067164 Hartree
88	RY*(1)N7	1425	0.002751003	1.227709269 Hartree
89	RY*(2)N7	1426	0.001696038	1.388384901 Hartree
90	RY*(3)N7	1427	0.000503679	1.413850505 Hartree
91	RY*(4)N7	1428	0.000213303	1.931451089 Hartree
92	RY*(5)N7	1429	0.000028089	2.062526235 Hartree
93	RY*(6)N7	1430	0.000036652	2.345959872 Hartree
94	RY*(7)N7	1431	0.000014579	2.260443694 Hartree
95	RY*(8)N7	1432	0.000011279	2.264243613 Hartree
96	RY*(9)N7	1433	0.000007184	2.551437719 Hartree
97	RY*(10)N7	1434	0.000004273	4.042409514 Hartree
98	RY*(1)H8	1435	0.000890992	0.750684352 Hartree
99	RY*(1)H9	1436	0.001066206	0.786020537 Hartree
100	RY*(1)H10	1437	0.001429522	0.803033660 Hartree
101	RY*(1)C11	1438	0.004971276	1.243255372 Hartree
102	RY*(2)C11	1439	0.003164916	1.041376391 Hartree
103	RY*(3)C11	1440	0.001108822	1.176878775 Hartree
104	RY*(4)C11	1441	0.000532678	1.694790920 Hartree
105	RY*(5)C11	1442	0.000168211	2.309606775 Hartree
106	RY*(6)C11	1443	0.000112111	2.207428941 Hartree
107	RY*(7)C11	1444	0.000108263	2.512218023 Hartree
108	RY*(8)C11	1445	0.000009626	2.290683841 Hartree
109	RY*(9)C11	1446	0.000003540	4.607918497 Hartree
110	RY*(10)C11	1447	0.000003620	2.350177853 Hartree
111	RY*(1)C12	1448	0.002509970	1.105789447 Hartree
112	RY*(2)C12	1449	0.001807763	1.122913943 Hartree
113	RY*(3)C12	1450	0.000359992	0.964647752 Hartree
114	RY*(4)C12	1451	0.000172075	1.685797621 Hartree
115	RY*(5)C12	1452	0.000000484	4.556434727 Hartree
116	RY*(6)C12	1453	0.000007547	2.197504011 Hartree
117	RY*(7)C12	1454	0.000004350	2.181140593 Hartree
118	RY*(8)C12	1455	0.000003206	2.253814028 Hartree
119	RY*(9)C12	1456	0.000009960	2.268760519 Hartree
120	RY*(10)C12	1457	0.000004249	2.299599850 Hartree
121	RY*(1)H13	1458	0.000644153	0.824172511 Hartree
122	RY*(1)H14	1459	0.000796738	0.874960474 Hartree
123	RY*(1)H15	1460	0.000924323	0.844851688 Hartree
124	RY*(1)H16	1461	0.001263606	0.857202963 Hartree
125	RY*(1)H17	1462	0.001593243	0.897677984 Hartree
126	RY*(1)C18	1463	0.003041235	1.075801855 Hartree
127	RY*(2)C18	1464	0.002566620	1.099123342 Hartree
128	RY*(3)C18	1465	0.000614388	1.231478997 Hartree
129	RY*(4)C18	1466	0.000237874	1.247894776 Hartree
130	RY*(5)C18	1467	0.000066539	2.315705282 Hartree
131	RY*(6)C18	1468	0.000004646	2.309181283 Hartree
132	RY*(7)C18	1469	0.000013017	2.323741673 Hartree
133	RY*(8)C18	1470	0.000001705	4.498758849 Hartree
134	RY*(9)C18	1471	0.000005521	2.238020364 Hartree
135	RY*(10)C18	1472	0.000008585	2.475294683 Hartree
136	RY*(1)H19	1473	0.000661865	0.869480039 Hartree
137	RY*(1)H20	1474	0.000910591	0.885405262 Hartree
138	RY*(1)H21	1475	0.000988433	0.866394691 Hartree
139	RY*(1)H22	1476	0.001898891	0.862867968 Hartree
140	BD*(1)C1-C2		0.020859751	0.616932045 Hartree
141	BD*(1)C1-C11		0.016814262	0.649711915 Hartree
142	BD*(1)C1-C18		0.013916590	0.639043040 Hartree
143	BD*(1)C1-H22		0.017482862	0.712039565 Hartree
144	BD*(1)C2-C3		0.066156664	0.605844430 Hartree
145	BD*(1)C2-N7		0.011692120	0.597230970 Hartree
146	BD*(1)C2-H10		0.019379741	0.724313364 Hartree
147	BD*(1)C3-O4		0.069560908	0.640796682 Hartree
148	BD*(1)C3-O6		0.016847911	0.884578235 Hartree
149	BD*(2)C3-O6		0.166778263	0.194177616 Hartree
150	BD*(1)O4-H5		0.041827534	0.647380035 Hartree
151	BD*(1)N7-H8		0.003683826	0.749963264 Hartree
152	BD*(1)N7-H9		0.006619126	0.751319029 Hartree
153	BD*(1)C11-C12		0.006096251	0.660605191 Hartree
154	BD*(1)C11-H16		0.010131070	0.721116079 Hartree
155	BD*(1)C11-H17		0.013349729	0.729954541 Hartree
156	BD*(1)C12-H13		0.003695242	0.726160104 Hartree
157	BD*(1)C12-H14		0.006241952	0.723338675 Hartree
158	BD*(1)C12-H15		0.006544427	0.715806263 Hartree
159	BD*(1)C18-H19		0.004748815	0.727055281 Hartree
160	BD*(1)C18-H20		0.006908170	0.707538608 Hartree
161	BD*(1)C18-H21		0.004678498	0.724147542 Hartree

Quote

Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949