WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	HNO₃
Symmetry	CS
Basis	CC-pVTZ
RM062X Energy	-280.891728718 Hartree
Dipole Moment	2.4633 Debye
Server	chem344 (2214663)
CPU time	62.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	13.3077645	0.44389924246
b	12.4652814	0.41579703116
c	6.4363766	0.21469441369

Partial Charges

Atom	Symbol	Charge
1	N	0.476383
2	O	-0.226126
3	O	-0.281493
4	O	-0.240971
5	H	0.272207

Molecular Orbitals

Display Range		- / 134
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.73589 Hartree
2	-	2	-19.69988 Hartree
3	-	2	-19.69765 Hartree
4	-	2	-15.08218 Hartree
5	-	2	-1.45274 Hartree
6	-	2	-1.24873 Hartree
7	-	2	-1.22619 Hartree
8	-	2	-0.81270 Hartree
9	-	2	-0.69927 Hartree
10	-	2	-0.69459 Hartree
11	-	2	-0.65810 Hartree
12	-	2	-0.57956 Hartree
13	-	2	-0.47220 Hartree
14	-	2	-0.44876 Hartree
15	-	2	-0.42282 Hartree
16	-	2	-0.41814 Hartree
17	-	0	-0.02326 Hartree
18	-	0	0.04783 Hartree
19	-	0	0.13605 Hartree
20	-	0	0.28030 Hartree
21	-	0	0.35649 Hartree
22	-	0	0.39916 Hartree
23	-	0	0.45128 Hartree
24	-	0	0.45628 Hartree
25	-	0	0.47460 Hartree
26	-	0	0.54973 Hartree
27	-	0	0.59823 Hartree
28	-	0	0.60872 Hartree
29	-	0	0.61022 Hartree
30	-	0	0.62741 Hartree
31	-	0	0.64032 Hartree
32	-	0	0.64511 Hartree
33	-	0	0.72484 Hartree
34	-	0	0.72606 Hartree
35	-	0	0.73864 Hartree
36	-	0	0.76849 Hartree
37	-	0	0.92874 Hartree
38	-	0	0.95736 Hartree
39	-	0	1.11795 Hartree
40	-	0	1.18585 Hartree
41	-	0	1.22184 Hartree
42	-	0	1.37767 Hartree
43	-	0	1.38823 Hartree
44	-	0	1.45542 Hartree
45	-	0	1.53173 Hartree
46	-	0	1.53982 Hartree
47	-	0	1.56444 Hartree
48	-	0	1.64386 Hartree
49	-	0	1.67975 Hartree
50	-	0	1.73963 Hartree
51	-	0	1.82338 Hartree
52	-	0	1.87772 Hartree
53	-	0	1.87834 Hartree
54	-	0	1.96279 Hartree
55	-	0	2.11602 Hartree
56	-	0	2.13430 Hartree
57	-	0	2.19483 Hartree
58	-	0	2.26188 Hartree
59	-	0	2.26504 Hartree
60	-	0	2.50183 Hartree
61	-	0	2.58881 Hartree
62	-	0	2.66457 Hartree
63	-	0	2.85599 Hartree
64	-	0	3.16675 Hartree
65	-	0	3.17316 Hartree
66	-	0	3.22792 Hartree
67	-	0	3.25967 Hartree
68	-	0	3.34550 Hartree
69	-	0	3.54160 Hartree
70	-	0	3.55092 Hartree
71	-	0	3.67919 Hartree
72	-	0	3.69017 Hartree
73	-	0	3.69693 Hartree
74	-	0	3.69949 Hartree
75	-	0	3.75990 Hartree
76	-	0	3.84573 Hartree
77	-	0	3.87508 Hartree
78	-	0	3.94072 Hartree
79	-	0	3.97845 Hartree
80	-	0	4.08047 Hartree
81	-	0	4.13900 Hartree
82	-	0	4.16172 Hartree
83	-	0	4.21638 Hartree
84	-	0	4.25700 Hartree
85	-	0	4.44173 Hartree
86	-	0	4.50374 Hartree
87	-	0	4.54716 Hartree
88	-	0	4.54882 Hartree
89	-	0	4.55949 Hartree
90	-	0	4.64783 Hartree
91	-	0	4.70737 Hartree
92	-	0	4.85985 Hartree
93	-	0	5.10880 Hartree
94	-	0	5.11663 Hartree
95	-	0	5.11716 Hartree
96	-	0	5.12362 Hartree
97	-	0	5.15048 Hartree
98	-	0	5.17988 Hartree
99	-	0	5.21075 Hartree
100	-	0	5.37105 Hartree
101	-	0	5.41482 Hartree
102	-	0	5.51228 Hartree
103	-	0	5.55396 Hartree
104	-	0	5.78091 Hartree
105	-	0	5.89053 Hartree
106	-	0	5.90076 Hartree
107	-	0	6.09754 Hartree
108	-	0	6.20885 Hartree
109	-	0	6.24671 Hartree
110	-	0	6.27342 Hartree
111	-	0	6.27487 Hartree
112	-	0	6.31584 Hartree
113	-	0	6.35813 Hartree
114	-	0	6.39438 Hartree
115	-	0	6.46304 Hartree
116	-	0	6.51385 Hartree
117	-	0	6.54565 Hartree
118	-	0	6.59315 Hartree
119	-	0	6.64216 Hartree
120	-	0	6.67470 Hartree
121	-	0	6.80790 Hartree
122	-	0	6.84330 Hartree
123	-	0	6.87987 Hartree
124	-	0	6.92323 Hartree
125	-	0	6.99001 Hartree
126	-	0	7.08174 Hartree
127	-	0	7.14505 Hartree
128	-	0	7.26190 Hartree
129	-	0	7.38946 Hartree
130	-	0	7.62202 Hartree
131	-	0	8.54463 Hartree
132	-	0	11.63009 Hartree
133	-	0	12.63734 Hartree
134	-	0	14.11485 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	0.78971
2	O	-0.34364
3	O	-0.40639
4	O	-0.52711
5	H	0.48742

Natural Atomic Orbitals

Display Range		- / 134
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1S)	1.999795327	-14.951995511 Hartree
2	N1 Val(2S)	1.034353901	-0.588143180 Hartree
3	N1 Ryd(3S)	0.001918875	2.387302904 Hartree
4	N1 Ryd(4S)	0.000113817	2.602082432 Hartree
5	N1 Val(2p)	1.011761485	-0.315373426 Hartree
6	N1 Ryd(3p)	0.016664086	1.143587085 Hartree
7	N1 Ryd(4p)	0.000093044	3.799101175 Hartree
8	N1 Val(2p)	0.998195983	-0.337659964 Hartree
9	N1 Ryd(3p)	0.007606456	1.127598488 Hartree
10	N1 Ryd(4p)	0.000198832	2.999138760 Hartree
11	N1 Val(2p)	1.126249121	-0.383336521 Hartree
12	N1 Ryd(3p)	0.000936149	0.754459368 Hartree
13	N1 Ryd(4p)	0.000203698	2.651558908 Hartree
14	N1 Ryd(3d)	0.001492377	4.484141441 Hartree
15	N1 Ryd(4d)	0.000384969	4.778983198 Hartree
16	N1 Ryd(3d)	0.003122772	3.201868783 Hartree
17	N1 Ryd(4d)	0.000005677	3.947150955 Hartree
18	N1 Ryd(3d)	0.002656767	2.666217124 Hartree
19	N1 Ryd(4d)	0.000265600	3.821785858 Hartree
20	N1 Ryd(3d)	0.002300758	4.627652988 Hartree
21	N1 Ryd(4d)	0.000275119	4.700281662 Hartree
22	N1 Ryd(4d)	0.000477124	4.683539339 Hartree
23	N1 Ryd(3d)	0.000339656	4.331383704 Hartree
24	N1 Ryd(4f)	0.000265998	4.515568682 Hartree
25	N1 Ryd(4f)	0.000189942	4.580873235 Hartree
26	N1 Ryd(4f)	0.000086597	4.378759750 Hartree
27	N1 Ryd(4f)	0.000034762	4.594575279 Hartree
28	N1 Ryd(4f)	0.000070466	4.499099243 Hartree
29	N1 Ryd(4f)	0.000123631	5.537759491 Hartree
30	N1 Ryd(4f)	0.000105298	5.534585496 Hartree
31	O2 Cor(1S)	1.999782160	-19.484700782 Hartree
32	O2 Val(2S)	1.738134627	-1.026161302 Hartree
33	O2 Ryd(3S)	0.001594123	2.110655118 Hartree
34	O2 Ryd(4S)	0.000048974	9.085900935 Hartree
35	O2 Val(2p)	1.480118861	-0.354331285 Hartree
36	O2 Ryd(3p)	0.001590870	1.114386424 Hartree
37	O2 Ryd(4p)	0.000191423	4.865596597 Hartree
38	O2 Val(2p)	1.643694414	-0.375606726 Hartree
39	O2 Ryd(3p)	0.001797487	0.997585602 Hartree
40	O2 Ryd(4p)	0.000136324	4.365233515 Hartree
41	O2 Val(2p)	1.450868857	-0.352490221 Hartree
42	O2 Ryd(3p)	0.002348685	0.842122593 Hartree
43	O2 Ryd(4p)	0.000002142	3.736043973 Hartree
44	O2 Ryd(3d)	0.005737492	2.167349045 Hartree
45	O2 Ryd(4d)	0.000089819	6.591176484 Hartree
46	O2 Ryd(3d)	0.005012129	1.625207256 Hartree
47	O2 Ryd(4d)	0.000081941	6.225716345 Hartree
48	O2 Ryd(3d)	0.003309820	1.600608032 Hartree
49	O2 Ryd(4d)	0.000072845	6.173425982 Hartree
50	O2 Ryd(3d)	0.005974723	1.984923062 Hartree
51	O2 Ryd(4d)	0.000062729	6.452984205 Hartree
52	O2 Ryd(3d)	0.001477498	1.779253033 Hartree
53	O2 Ryd(4d)	0.000039132	6.318152163 Hartree
54	O2 Ryd(4f)	0.000127580	5.357723207 Hartree
55	O2 Ryd(4f)	0.000097404	5.419666371 Hartree
56	O2 Ryd(4f)	0.000057038	5.305138980 Hartree
57	O2 Ryd(4f)	0.000036937	5.307646513 Hartree
58	O2 Ryd(4f)	0.000312121	5.508466032 Hartree
59	O2 Ryd(4f)	0.000423227	5.845513305 Hartree
60	O2 Ryd(4f)	0.000414217	5.771201311 Hartree
61	O3 Cor(1S)	1.999792339	-19.489962980 Hartree
62	O3 Val(2S)	1.749952448	-1.032843686 Hartree
63	O3 Ryd(3S)	0.000975498	2.120321276 Hartree
64	O3 Ryd(4S)	0.000086016	8.943135007 Hartree
65	O3 Val(2p)	1.297751443	-0.329924877 Hartree
66	O3 Ryd(3p)	0.001138846	1.168786616 Hartree
67	O3 Ryd(4p)	0.000283887	5.187893986 Hartree
68	O3 Val(2p)	1.827177114	-0.406656427 Hartree
69	O3 Ryd(3p)	0.001402266	0.969178554 Hartree
70	O3 Ryd(4p)	0.000053407	3.925012673 Hartree
71	O3 Val(2p)	1.503100456	-0.362201386 Hartree
72	O3 Ryd(3p)	0.001910060	0.849040649 Hartree
73	O3 Ryd(4p)	0.000001566	3.719399896 Hartree
74	O3 Ryd(3d)	0.005586471	1.933494913 Hartree
75	O3 Ryd(4d)	0.000057119	6.477967665 Hartree
76	O3 Ryd(3d)	0.007097995	1.645391919 Hartree
77	O3 Ryd(4d)	0.000105143	6.277618123 Hartree
78	O3 Ryd(3d)	0.001111551	1.549208879 Hartree
79	O3 Ryd(4d)	0.000038877	6.134072579 Hartree
80	O3 Ryd(3d)	0.005907388	2.183339720 Hartree
81	O3 Ryd(4d)	0.000090639	6.568036291 Hartree
82	O3 Ryd(3d)	0.001366530	1.756752115 Hartree
83	O3 Ryd(4d)	0.000047672	6.331532334 Hartree
84	O3 Ryd(4f)	0.000127324	5.349271139 Hartree
85	O3 Ryd(4f)	0.000127521	5.520032410 Hartree
86	O3 Ryd(4f)	0.000020645	5.190893768 Hartree
87	O3 Ryd(4f)	0.000225714	5.456696196 Hartree
88	O3 Ryd(4f)	0.000095724	5.328515709 Hartree
89	O3 Ryd(4f)	0.000364524	5.802545777 Hartree
90	O3 Ryd(4f)	0.000391706	5.767104008 Hartree
91	O4 Cor(1S)	1.999792188	-19.562486199 Hartree
92	O4 Val(2S)	1.740633199	-1.089898586 Hartree
93	O4 Ryd(3S)	0.000637936	1.953251930 Hartree
94	O4 Ryd(4S)	0.000037091	8.919590098 Hartree
95	O4 Val(2p)	1.671903453	-0.439407107 Hartree
96	O4 Ryd(3p)	0.001152828	0.854375434 Hartree
97	O4 Ryd(4p)	0.000108194	4.367937335 Hartree
98	O4 Val(2p)	1.217881205	-0.364197580 Hartree
99	O4 Ryd(3p)	0.001590632	0.740004689 Hartree
100	O4 Ryd(4p)	0.000079275	4.613603077 Hartree
101	O4 Val(2p)	1.882760580	-0.466353632 Hartree
102	O4 Ryd(3p)	0.001653223	0.702533781 Hartree
103	O4 Ryd(4p)	0.000010182	3.748843296 Hartree
104	O4 Ryd(3d)	0.001883848	3.039665014 Hartree
105	O4 Ryd(4d)	0.000062436	6.657885983 Hartree
106	O4 Ryd(3d)	0.002296850	2.110819847 Hartree
107	O4 Ryd(4d)	0.000078781	6.159417750 Hartree
108	O4 Ryd(3d)	0.000863287	2.147936112 Hartree
109	O4 Ryd(4d)	0.000021382	6.285180745 Hartree
110	O4 Ryd(3d)	0.001910093	3.206375000 Hartree
111	O4 Ryd(4d)	0.000107568	6.666378780 Hartree
112	O4 Ryd(3d)	0.001140519	2.575241322 Hartree
113	O4 Ryd(4d)	0.000021338	6.501780810 Hartree
114	O4 Ryd(4f)	0.000205889	5.435634933 Hartree
115	O4 Ryd(4f)	0.000053260	5.459031392 Hartree
116	O4 Ryd(4f)	0.000054041	5.391014705 Hartree
117	O4 Ryd(4f)	0.000019988	5.475499192 Hartree
118	O4 Ryd(4f)	0.000018687	5.405989091 Hartree
119	O4 Ryd(4f)	0.000038574	5.917055837 Hartree
120	O4 Ryd(4f)	0.000088687	5.957557173 Hartree
121	H5 Val(1S)	0.506553196	0.070653138 Hartree
122	H5 Ryd(2S)	0.001387264	0.807038838 Hartree
123	H5 Ryd(3S)	0.000511688	1.726250919 Hartree
124	H5 Ryd(2p)	0.000477514	3.129010266 Hartree
125	H5 Ryd(3p)	0.000391100	3.768225491 Hartree
126	H5 Ryd(2p)	0.000742480	2.231214791 Hartree
127	H5 Ryd(3p)	0.000136476	3.709739996 Hartree
128	H5 Ryd(2p)	0.002173027	1.616321659 Hartree
129	H5 Ryd(3p)	0.000060176	3.250802916 Hartree
130	H5 Ryd(3d)	0.000024530	4.071038393 Hartree
131	H5 Ryd(3d)	0.000003600	3.789882217 Hartree
132	H5 Ryd(3d)	0.000035870	3.368830693 Hartree
133	H5 Ryd(3d)	0.000068648	4.050639050 Hartree
134	H5 Ryd(3d)	0.000017438	3.707456354 Hartree

Natural Hybrid Orbitals

Display Range		- / 134
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)N1(O2) 1s(37.54%)p1.66(62.40%)d0.00(0.04%)	1.009881184	-0.390198939 Hartree
2	BD(1)O2(N1)	1.039070286	-0.401623162 Hartree
3	BD(2)N1(O2) 1s(0.00%)p1.00(99.84%)d0.00(0.15%)	1.125991391	-0.380687532 Hartree
4	BD(2)O2(N1)	1.459047022	-0.356197405 Hartree
5	BD(1)N1(O3) 1s(36.82%)p1.71(63.13%)d0.00(0.04%)	1.017523268	-0.399236338 Hartree
6	BD(1)O3(N1)	1.040500345	-0.399741779 Hartree
7	BD(1)N1(O4) 1s(25.64%)p2.90(74.27%)d0.00(0.09%)	1.018778331	-0.429094697 Hartree
8	BD(1)O4(N1)	1.162533108	-0.466319295 Hartree
9	BD(1)O4(H5) 4s(23.30%)p3.29(76.58%)d0.01(0.12%)	1.487927009	-0.567625906 Hartree
10	BD(1)H5(O4)	0.507275074	0.082318374 Hartree
11	CR(1)N1 s(100.00%)	1.999795592	-14.951985112 Hartree
12	CR(1)O2 s(100.00%)p0.00(0.00%)	1.999780627	-19.486045868 Hartree
13	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999791033	-19.491269250 Hartree
14	CR(1)O4 s(100.00%)	1.999791071	-19.562991120 Hartree
15	LP(1)O2 s(74.24%)p0.35(25.72%)d0.00(0.03%)	1.980495067	-0.938228553 Hartree
16	LP(2)O2 s(0.11%)p99.99(99.55%)d2.77(0.32%)	1.857666917	-0.408401101 Hartree
17	LP(1)O3 s(75.49%)p0.32(24.48%)d0.00(0.03%)	1.980049556	-0.947444343 Hartree
18	LP(2)O3 s(0.11%)p99.99(99.58%)d2.80(0.30%)	1.868935001	-0.415238879 Hartree
19	LP(3)O3 s(0.00%)p1.00(99.45%)d0.01(0.52%)	1.511520980	-0.366283292 Hartree
20	LP(1)O4 s(57.92%)p0.73(42.04%)d0.00(0.05%)	1.986326004	-0.849999785 Hartree
21	LP(2)O4 s(0.00%)p1.00(99.83%)d0.00(0.16%)	1.886818599	-0.468040182 Hartree
22	RY*(1)N1 s(0.26%)p99.99(98.62%)d4.08(1.07%)	0.016315936	1.236697412 Hartree
23	RY*(2)N1 s(8.58%)p8.80(75.50%)d1.83(15.74%)	0.009710351	1.653953196 Hartree
24	RY*(3)N1 s(0.00%)p1.00(0.31%)d99.99(96.85%)	0.004909719	2.865647315 Hartree
25	RY*(4)N1 s(0.00%)p1.00(1.24%)d77.07(95.38%)	0.002909899	2.282719189 Hartree
26	RY*(5)N1 s(16.75%)p0.43(7.22%)d4.48(74.98%)	0.002034349	5.239454502 Hartree
27	RY*(6)N1 s(0.01%)p95.02(1.27%)d99.99(93.17%)	0.001476100	4.501551008 Hartree
28	RY*(7)N1 s(44.55%)p0.44(19.71%)d0.73(32.73%)	0.000817505	4.474413551 Hartree
29	RY*(8)N1 s(26.56%)p0.05(1.37%)d0.96(25.36%)	0.000115636	3.772012950 Hartree
30	RY*(9)N1 s(0.14%)p99.99(98.75%)d6.56(0.93%)	0.000003248	3.538040659 Hartree
31	RY*(10)N1 s(9.09%)p0.27(2.48%)d9.71(88.26%)	0.000004248	4.157077138 Hartree
32	RY*(11)N1 s(59.19%)p0.00(0.17%)d0.68(40.36%)	0.000003670	2.062720534 Hartree
33	RY*(12)N1 s(27.56%)p0.07(1.85%)d0.69(19.12%)	0.000010781	4.703616100 Hartree
34	RY*(13)N1 s(0.64%)p99.99(92.30%)d10.72(6.84%)	0.000001208	2.640895482 Hartree
35	RY*(14)N1 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000000000	4.314669860 Hartree
36	RY*(15)N1 s(0.00%)p1.00(99.92%)d0.00(0.08%)	0.000000000	0.760543991 Hartree
37	RY*(16)N1 s(0.29%)p1.79(0.52%)d99.99(98.54%)	0.000000566	4.332823267 Hartree
38	RY*(17)N1 s(0.00%)p1.00(98.51%)d0.02(1.49%)	0.000000000	2.698501962 Hartree
39	RY*(18)N1 s(3.72%)p0.01(0.02%)d25.87(96.22%)	0.000001426	4.806089770 Hartree
40	RY*(19)N1 s(0.00%)p1.00(0.06%)d56.31(3.11%)	0.000000000	4.518332025 Hartree
41	RY*(20)N1 s(0.64%)p0.29(0.19%)d8.27(5.31%)	0.000002314	4.778404210 Hartree
42	RY*(21)N1 s(0.05%)p0.43(0.02%)d7.91(0.37%)	0.000000388	4.416274220 Hartree
43	RY*(22)N1 s(0.00%)p1.00(0.01%)d87.42(0.96%)	0.000000000	4.539672612 Hartree
44	RY*(23)N1 s(0.00%)p0.00(0.00%)d1.00(2.09%)	0.000000000	4.650907654 Hartree
45	RY*(24)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	4.018640604 Hartree
46	RY*(25)N1 s(1.97%)p0.10(0.20%)d0.41(0.81%)	0.000001178	5.360090154 Hartree
47	RY*(1)O2 s(0.00%)p1.00(89.41%)d0.11(9.71%)	0.002903430	1.165684771 Hartree
48	RY*(2)O2 s(5.81%)p15.88(92.31%)d0.32(1.86%)	0.002313498	1.180101466 Hartree
49	RY*(3)O2 s(49.23%)p0.48(23.64%)d0.49(23.98%)	0.001762346	3.527353385 Hartree
50	RY*(4)O2 s(0.00%)p1.00(0.76%)d99.99(92.09%)	0.000222605	1.856005259 Hartree
51	RY*(5)O2 s(5.16%)p1.73(8.91%)d15.22(78.48%)	0.000198583	2.615961386 Hartree
52	RY*(6)O2 s(0.52%)p93.40(49.00%)d81.70(42.86%)	0.000104970	2.334960723 Hartree
53	RY*(7)O2 s(2.31%)p21.67(50.06%)d16.58(38.31%)	0.000045558	3.404628341 Hartree
54	RY*(8)O2 s(18.60%)p2.32(43.09%)d1.55(28.77%)	0.000017286	4.677769304 Hartree
55	RY*(9)O2 s(89.53%)p0.06(5.56%)d0.05(4.44%)	0.000001400	8.336468900 Hartree
56	RY*(10)O2 s(0.13%)p19.46(2.60%)d99.99(97.22%)	0.000000419	5.476475628 Hartree
57	RY*(11)O2 s(26.25%)p1.38(36.28%)d1.40(36.81%)	0.000001778	1.468901767 Hartree
58	RY*(12)O2 s(0.00%)p1.00(2.68%)d36.25(97.04%)	0.000000000	6.072094943 Hartree
59	RY*(13)O2 s(0.00%)p1.00(5.52%)d17.13(94.48%)	0.000000000	1.594142172 Hartree
60	RY*(14)O2 s(0.00%)p1.00(2.12%)d46.13(97.68%)	0.000000000	6.092329319 Hartree
61	RY*(15)O2 s(0.67%)p99.99(79.24%)d26.12(17.51%)	0.000001004	3.588240721 Hartree
62	RY*(16)O2 s(0.03%)p99.99(5.28%)d99.99(94.60%)	0.000000433	6.044277878 Hartree
63	RY*(17)O2 s(0.00%)p1.00(99.21%)d0.01(0.73%)	0.000000000	3.728469334 Hartree
64	RY*(18)O2 s(0.38%)p3.80(1.46%)d99.99(98.14%)	0.000000193	6.325478903 Hartree
65	RY*(19)O2 s(0.00%)p1.00(0.25%)d0.53(0.14%)	0.000000000	5.340793024 Hartree
66	RY*(20)O2 s(0.03%)p25.77(0.69%)d99.99(7.04%)	0.000000018	5.196292362 Hartree
67	RY*(21)O2 s(0.05%)p7.26(0.36%)d37.91(1.90%)	0.000000030	5.201307988 Hartree
68	RY*(22)O2 s(0.00%)p0.00(0.00%)d1.00(7.54%)	0.000000000	5.054670282 Hartree
69	RY*(23)O2 s(0.00%)p1.00(0.56%)d0.16(0.09%)	0.000000000	5.476478009 Hartree
70	RY*(24)O2 s(0.51%)p4.30(2.19%)d20.01(10.20%)	0.000000576	5.479166069 Hartree
71	RY*(25)O2 s(0.79%)p0.35(0.28%)d21.35(16.96%)	0.000001552	5.310829916 Hartree
72	RY*(1)O3 s(0.00%)p1.00(89.63%)d0.11(9.50%)	0.002003193	1.179632248 Hartree
73	RY*(2)O3 s(18.70%)p3.39(63.39%)d0.84(15.68%)	0.001536784	2.281001474 Hartree
74	RY*(3)O3 s(28.12%)p1.87(52.57%)d0.62(17.43%)	0.001223591	2.720150603 Hartree
75	RY*(4)O3 s(1.52%)p2.81(4.27%)d58.62(89.22%)	0.000377808	2.557062159 Hartree
76	RY*(5)O3 s(0.00%)p1.00(0.96%)d97.12(93.14%)	0.000290238	1.895866725 Hartree
77	RY*(6)O3 s(1.90%)p29.21(55.51%)d19.14(36.37%)	0.000091270	2.386300760 Hartree
78	RY*(7)O3 s(48.55%)p0.64(31.08%)d0.32(15.60%)	0.000036723	3.940173224 Hartree
79	RY*(8)O3 s(0.00%)p1.00(99.61%)d0.00(0.36%)	0.000000000	3.699379503 Hartree
80	RY*(9)O3 s(76.80%)p0.17(12.82%)d0.13(10.24%)	0.000005107	7.446622891 Hartree
81	RY*(10)O3 s(0.09%)p36.59(3.40%)d99.99(96.48%)	0.000000221	6.312827732 Hartree
82	RY*(11)O3 s(0.00%)p1.00(4.35%)d22.00(95.65%)	0.000000000	1.593515125 Hartree
83	RY*(12)O3 s(0.00%)p1.00(4.58%)d20.81(95.42%)	0.000000000	5.965535240 Hartree
84	RY*(13)O3 s(8.76%)p9.91(86.76%)d0.51(4.44%)	0.000000417	3.497956271 Hartree
85	RY*(14)O3 s(0.00%)p1.00(0.55%)d99.99(99.45%)	0.000000000	6.100279268 Hartree
86	RY*(15)O3 s(11.15%)p7.11(79.23%)d0.86(9.58%)	0.000007688	2.771773053 Hartree
87	RY*(16)O3 s(0.11%)p18.24(1.96%)d99.99(97.92%)	0.000006795	6.441347312 Hartree
88	RY*(17)O3 s(2.29%)p2.73(6.25%)d39.89(91.44%)	0.000005418	1.786133103 Hartree
89	RY*(18)O3 s(0.22%)p1.48(0.32%)d99.99(99.44%)	0.000000494	6.292852552 Hartree
90	RY*(19)O3 s(0.00%)p1.00(0.25%)d0.76(0.19%)	0.000000000	5.326307277 Hartree
91	RY*(20)O3 s(0.11%)p4.46(0.49%)d10.41(1.15%)	0.000000789	5.429413261 Hartree
92	RY*(21)O3 s(0.01%)p1.00(0.04%)d18.89(0.82%)	0.000000028	5.157902117 Hartree
93	RY*(22)O3 s(0.00%)p1.00(0.32%)d12.10(3.84%)	0.000000000	5.298767658 Hartree
94	RY*(23)O3 s(0.00%)p1.00(0.30%)d6.47(1.92%)	0.000000000	5.254013951 Hartree
95	RY*(24)O3 s(1.54%)p0.85(1.31%)d3.27(5.04%)	0.000000208	5.500412255 Hartree
96	RY*(25)O3 s(0.16%)p9.43(1.50%)d51.85(8.26%)	0.000004203	5.318404627 Hartree
97	RY*(1)O4 s(38.80%)p1.19(46.03%)d0.35(13.60%)	0.001451444	2.057708643 Hartree
98	RY*(2)O4 s(0.00%)p1.00(88.71%)d0.12(10.99%)	0.000958535	0.914867643 Hartree
99	RY*(3)O4 s(6.68%)p10.32(69.01%)d3.43(22.90%)	0.000733397	1.857179263 Hartree
100	RY*(4)O4 s(6.79%)p5.75(39.06%)d7.65(51.95%)	0.000279414	2.540494057 Hartree
101	RY*(5)O4 s(0.00%)p1.00(0.55%)d99.99(88.78%)	0.000151716	2.582623062 Hartree
102	RY*(6)O4 s(10.15%)p4.01(40.68%)d4.09(41.46%)	0.000108368	3.353199994 Hartree
103	RY*(7)O4 s(1.64%)p59.56(97.49%)d0.49(0.80%)	0.000008616	4.253479944 Hartree
104	RY*(8)O4 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.000000000	3.738989502 Hartree
105	RY*(9)O4 s(34.90%)p0.31(10.66%)d1.56(54.42%)	0.000000269	2.098563261 Hartree
106	RY*(10)O4 s(0.33%)p1.60(0.53%)d99.99(99.04%)	0.000001511	6.577805826 Hartree
107	RY*(11)O4 s(89.97%)p0.01(0.51%)d0.11(9.51%)	0.000001435	8.619315884 Hartree
108	RY*(12)O4 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.000000000	6.007368437 Hartree
109	RY*(13)O4 s(0.00%)p1.00(9.51%)d9.49(90.30%)	0.000000000	2.049448443 Hartree
110	RY*(14)O4 s(0.00%)p1.00(0.98%)d99.99(98.88%)	0.000000000	6.181367855 Hartree
111	RY*(15)O4 s(3.52%)p26.14(92.02%)d1.09(3.85%)	0.000006479	4.152992441 Hartree
112	RY*(16)O4 s(2.15%)p0.16(0.34%)d45.31(97.50%)	0.000000453	6.446411741 Hartree
113	RY*(17)O4 s(0.47%)p4.87(2.31%)d99.99(96.91%)	0.000002673	2.434479078 Hartree
114	RY*(18)O4 s(0.43%)p0.31(0.13%)d99.99(99.43%)	0.000000515	6.467468879 Hartree
115	RY*(19)O4 s(0.00%)p1.00(0.12%)d0.59(0.07%)	0.000000000	5.413704136 Hartree
116	RY*(20)O4 s(0.04%)p2.85(0.12%)d17.48(0.75%)	0.000000179	5.448543804 Hartree
117	RY*(21)O4 s(0.01%)p1.00(0.62%)d0.13(0.08%)	0.000001158	5.398097179 Hartree
118	RY*(22)O4 s(0.00%)p1.00(0.19%)d19.69(3.66%)	0.000000000	5.270040116 Hartree
119	RY*(23)O4 s(0.00%)p1.00(0.01%)d99.99(7.26%)	0.000000000	5.315132103 Hartree
120	RY*(24)O4 s(1.22%)p0.27(0.33%)d1.02(1.24%)	0.000002631	5.699700068 Hartree
121	RY*(25)O4 s(2.92%)p0.16(0.46%)d2.14(6.25%)	0.000000633	5.406255149 Hartree
122	RY*(1)H5 s(0.00%)p1.00(98.88%)d0.01(1.12%)	0.002235306	1.441282387 Hartree
123	RY*(2)H5 s(80.51%)p0.22(17.61%)d0.02(1.88%)	0.001572612	0.964693297 Hartree
124	RY*(3)H5 s(32.74%)p1.98(64.70%)d0.08(2.56%)	0.000944789	1.718434602 Hartree
125	RY*(4)H5 s(77.21%)p0.24(18.44%)d0.06(4.35%)	0.000440749	1.915224447 Hartree
126	RY*(5)H5 s(0.46%)p99.99(96.62%)d6.40(2.93%)	0.000048080	3.391836426 Hartree
127	RY*(6)H5 s(0.00%)p1.00(70.64%)d0.42(29.36%)	0.000028812	3.497249549 Hartree
128	RY*(7)H5 s(3.03%)p31.88(96.71%)d0.09(0.26%)	0.000005742	3.256362726 Hartree
129	RY*(8)H5 s(1.10%)p89.47(98.53%)d0.33(0.37%)	0.000010730	4.064033546 Hartree
130	RY*(9)H5 s(3.51%)p0.25(0.86%)d27.24(95.63%)	0.000004054	4.081627400 Hartree
131	RY*(10)H5 s(0.00%)p1.00(4.13%)d23.23(95.87%)	0.000002063	3.807663816 Hartree
132	RY*(11)H5 s(0.00%)p1.00(26.35%)d2.80(73.65%)	0.000006491	3.279641733 Hartree
133	RY*(12)H5 s(1.44%)p1.87(2.69%)d66.52(95.87%)	0.000004709	3.860931235 Hartree
134	RY*(13)H5 s(0.14%)p26.60(3.70%)d99.99(96.16%)	0.000003797	3.935805184 Hartree

Natural Bond Orbitals

Display Range		- / 134
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)N1-O2	91, 92	1.996821833	-1.298234527 Hartree
2	BD(2)N1-O2	93, 94	1.997153282	-0.590348750 Hartree
3	BD(1)N1-O3	95, 96	1.997326164	-1.273823282 Hartree
4	BD(1)N1-O4	97, 98	1.994164218	-1.050519438 Hartree
5	BD(1)O4-H5	99, 100	1.988303889	-0.900175135 Hartree
6	CR(1)N1	101	1.999795592	-14.951985112 Hartree
7	CR(1)O2	102	1.999780626	-19.486045858 Hartree
8	CR(1)O3	103	1.999791033	-19.491269250 Hartree
9	CR(1)O4	104	1.999791071	-19.562991120 Hartree
10	LP(1)O2	105	1.980495066	-0.938228553 Hartree
11	LP(2)O2	106	1.857666917	-0.408401101 Hartree
12	LP(1)O3	107	1.980049556	-0.947444343 Hartree
13	LP(2)O3	108	1.868935001	-0.415238879 Hartree
14	LP(3)O3	109	1.511520980	-0.366283292 Hartree
15	LP(1)O4	110	1.986326004	-0.849999785 Hartree
16	LP(2)O4	111	1.886818599	-0.468040182 Hartree
17	RY*(1)N1	112	0.016315936	1.236697412 Hartree
18	RY*(2)N1	113	0.009710351	1.653953196 Hartree
19	RY*(3)N1	114	0.004909719	2.865647315 Hartree
20	RY*(4)N1	115	0.002909899	2.282719189 Hartree
21	RY*(5)N1	116	0.002034349	5.239454502 Hartree
22	RY*(6)N1	117	0.001476100	4.501551008 Hartree
23	RY*(7)N1	118	0.000817505	4.474413551 Hartree
24	RY*(8)N1	119	0.000115636	3.772012950 Hartree
25	RY*(9)N1	120	0.000003248	3.538040659 Hartree
26	RY*(10)N1	121	0.000004248	4.157077138 Hartree
27	RY*(11)N1	122	0.000003670	2.062720534 Hartree
28	RY*(12)N1	123	0.000010781	4.703616100 Hartree
29	RY*(13)N1	124	0.000001208	2.640895482 Hartree
30	RY*(14)N1	125	0.000000000	4.314669860 Hartree
31	RY*(15)N1	126	0.000000000	0.760543991 Hartree
32	RY*(16)N1	127	0.000000566	4.332823267 Hartree
33	RY*(17)N1	128	0.000000000	2.698501962 Hartree
34	RY*(18)N1	129	0.000001426	4.806089770 Hartree
35	RY*(19)N1	130	0.000000000	4.518332025 Hartree
36	RY*(20)N1	131	0.000002314	4.778404210 Hartree
37	RY*(21)N1	132	0.000000388	4.416274220 Hartree
38	RY*(22)N1	133	0.000000000	4.539672612 Hartree
39	RY*(23)N1	134	0.000000000	4.650907654 Hartree
40	RY*(24)N1	135	0.000000000	4.018640604 Hartree
41	RY*(25)N1	136	0.000001178	5.360090154 Hartree
42	RY*(1)O2	137	0.002903430	1.165684771 Hartree
43	RY*(2)O2	138	0.002313498	1.180101466 Hartree
44	RY*(3)O2	139	0.001762346	3.527353385 Hartree
45	RY*(4)O2	140	0.000222605	1.856005259 Hartree
46	RY*(5)O2	141	0.000198583	2.615961386 Hartree
47	RY*(6)O2	142	0.000104970	2.334960723 Hartree
48	RY*(7)O2	143	0.000045558	3.404628341 Hartree
49	RY*(8)O2	144	0.000017286	4.677769304 Hartree
50	RY*(9)O2	145	0.000001400	8.336468900 Hartree
51	RY*(10)O2	146	0.000000419	5.476475628 Hartree
52	RY*(11)O2	147	0.000001778	1.468901767 Hartree
53	RY*(12)O2	148	0.000000000	6.072094943 Hartree
54	RY*(13)O2	149	0.000000000	1.594142172 Hartree
55	RY*(14)O2	150	0.000000000	6.092329319 Hartree
56	RY*(15)O2	151	0.000001004	3.588240721 Hartree
57	RY*(16)O2	152	0.000000433	6.044277878 Hartree
58	RY*(17)O2	153	0.000000000	3.728469334 Hartree
59	RY*(18)O2	154	0.000000193	6.325478903 Hartree
60	RY*(19)O2	155	0.000000000	5.340793024 Hartree
61	RY*(20)O2	156	0.000000018	5.196292362 Hartree
62	RY*(21)O2	157	0.000000030	5.201307988 Hartree
63	RY*(22)O2	158	0.000000000	5.054670282 Hartree
64	RY*(23)O2	159	0.000000000	5.476478009 Hartree
65	RY*(24)O2	160	0.000000576	5.479166069 Hartree
66	RY*(25)O2	161	0.000001552	5.310829916 Hartree
67	RY*(1)O3	162	0.002003193	1.179632248 Hartree
68	RY*(2)O3	163	0.001536784	2.281001474 Hartree
69	RY*(3)O3	164	0.001223591	2.720150603 Hartree
70	RY*(4)O3	165	0.000377808	2.557062159 Hartree
71	RY*(5)O3	166	0.000290238	1.895866725 Hartree
72	RY*(6)O3	167	0.000091270	2.386300760 Hartree
73	RY*(7)O3	168	0.000036723	3.940173224 Hartree
74	RY*(8)O3	169	0.000000000	3.699379503 Hartree
75	RY*(9)O3	170	0.000005107	7.446622891 Hartree
76	RY*(10)O3	171	0.000000221	6.312827732 Hartree
77	RY*(11)O3	172	0.000000000	1.593515125 Hartree
78	RY*(12)O3	173	0.000000000	5.965535240 Hartree
79	RY*(13)O3	174	0.000000417	3.497956271 Hartree
80	RY*(14)O3	175	0.000000000	6.100279268 Hartree
81	RY*(15)O3	176	0.000007688	2.771773053 Hartree
82	RY*(16)O3	177	0.000006795	6.441347312 Hartree
83	RY*(17)O3	178	0.000005418	1.786133103 Hartree
84	RY*(18)O3	179	0.000000494	6.292852552 Hartree
85	RY*(19)O3	180	0.000000000	5.326307277 Hartree
86	RY*(20)O3	181	0.000000789	5.429413261 Hartree
87	RY*(21)O3	182	0.000000028	5.157902117 Hartree
88	RY*(22)O3	183	0.000000000	5.298767658 Hartree
89	RY*(23)O3	184	0.000000000	5.254013951 Hartree
90	RY*(24)O3	185	0.000000208	5.500412255 Hartree
91	RY*(25)O3	186	0.000004203	5.318404627 Hartree
92	RY*(1)O4	187	0.001451444	2.057708643 Hartree
93	RY*(2)O4	188	0.000958535	0.914867643 Hartree
94	RY*(3)O4	189	0.000733397	1.857179263 Hartree
95	RY*(4)O4	190	0.000279414	2.540494057 Hartree
96	RY*(5)O4	191	0.000151716	2.582623062 Hartree
97	RY*(6)O4	192	0.000108368	3.353199994 Hartree
98	RY*(7)O4	193	0.000008616	4.253479944 Hartree
99	RY*(8)O4	194	0.000000000	3.738989502 Hartree
100	RY*(9)O4	195	0.000000269	2.098563261 Hartree
101	RY*(10)O4	196	0.000001511	6.577805826 Hartree
102	RY*(11)O4	197	0.000001435	8.619315884 Hartree
103	RY*(12)O4	198	0.000000000	6.007368437 Hartree
104	RY*(13)O4	199	0.000000000	2.049448443 Hartree
105	RY*(14)O4	200	0.000000000	6.181367855 Hartree
106	RY*(15)O4	201	0.000006479	4.152992441 Hartree
107	RY*(16)O4	202	0.000000453	6.446411741 Hartree
108	RY*(17)O4	203	0.000002673	2.434479078 Hartree
109	RY*(18)O4	204	0.000000515	6.467468879 Hartree
110	RY*(19)O4	205	0.000000000	5.413704136 Hartree
111	RY*(20)O4	206	0.000000179	5.448543804 Hartree
112	RY*(21)O4	207	0.000001158	5.398097179 Hartree
113	RY*(22)O4	208	0.000000000	5.270040116 Hartree
114	RY*(23)O4	209	0.000000000	5.315132103 Hartree
115	RY*(24)O4	210	0.000002631	5.699700068 Hartree
116	RY*(25)O4	211	0.000000633	5.406255149 Hartree
117	RY*(1)H5	212	0.002235306	1.441282387 Hartree
118	RY*(2)H5	213	0.001572612	0.964693297 Hartree
119	RY*(3)H5	214	0.000944789	1.718434602 Hartree
120	RY*(4)H5	215	0.000440749	1.915224447 Hartree
121	RY*(5)H5	216	0.000048080	3.391836426 Hartree
122	RY*(6)H5	217	0.000028812	3.497249549 Hartree
123	RY*(7)H5	218	0.000005742	3.256362726 Hartree
124	RY*(8)H5	219	0.000010730	4.064033546 Hartree
125	RY*(9)H5	220	0.000004054	4.081627400 Hartree
126	RY*(10)H5	221	0.000002063	3.807663816 Hartree
127	RY*(11)H5	222	0.000006491	3.279641733 Hartree
128	RY*(12)H5	223	0.000004709	3.860931235 Hartree
129	RY*(13)H5	224	0.000003797	3.935805184 Hartree
130	BD*(1)N1-O2		0.052129637	0.506412426 Hartree
131	BD*(2)N1-O2		0.587885131	-0.146536187 Hartree
132	BD*(1)N1-O3		0.060697448	0.474845165 Hartree
133	BD*(1)N1-O4		0.187147220	0.155105447 Hartree
134	BD*(1)O4-H5		0.006898193	0.414867603 Hartree

Quote

WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR

WebMO Job Summary

567475: 5. Nitric Acid NBO (HNO3), Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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