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	-438.963447608 Hartree
MP2 Energy	-440.2781216539 Hartree
Dipole Moment	12.6946 Debye
Server	batch (360146)
CPU time	304.4 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.4128143	0.08048282189
b	1.0985557	0.03664387381
c	0.9489957	0.03165508920

Partial Charges

Atom	Symbol	Charge
1	C	-0.185317
2	C	-0.113019
3	N	-0.890535
4	H	0.494170
5	H	0.467982
6	H	0.463130
7	C	0.807945
8	O	-0.802341
9	O	-0.750578
10	H	0.245997
11	C	-0.310632
12	C	-0.493738
13	H	0.168843
14	H	0.167043
15	H	0.160510
16	H	0.163865
17	H	0.192260
18	C	-0.508181
19	H	0.186906
20	H	0.178505
21	H	0.169247
22	H	0.187939

Molecular Orbitals

Display Range		- / 161
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-20.50857 Hartree
2	-	2	-20.50017 Hartree
3	-	2	-15.67696 Hartree
4	-	2	-11.34677 Hartree
5	-	2	-11.29016 Hartree
6	-	2	-11.24689 Hartree
7	-	2	-11.22031 Hartree
8	-	2	-11.22000 Hartree
9	-	2	-11.21315 Hartree
10	-	2	-1.37655 Hartree
11	-	2	-1.29963 Hartree
12	-	2	-1.26734 Hartree
13	-	2	-1.10274 Hartree
14	-	2	-0.99931 Hartree
15	-	2	-0.95363 Hartree
16	-	2	-0.87146 Hartree
17	-	2	-0.80337 Hartree
18	-	2	-0.76492 Hartree
19	-	2	-0.73771 Hartree
20	-	2	-0.71617 Hartree
21	-	2	-0.66148 Hartree
22	-	2	-0.64139 Hartree
23	-	2	-0.61899 Hartree
24	-	2	-0.59655 Hartree
25	-	2	-0.58548 Hartree
26	-	2	-0.57795 Hartree
27	-	2	-0.54641 Hartree
28	-	2	-0.53631 Hartree
29	-	2	-0.51866 Hartree
30	-	2	-0.51071 Hartree
31	-	2	-0.48287 Hartree
32	-	2	-0.46679 Hartree
33	-	2	-0.46441 Hartree
34	-	2	-0.41797 Hartree
35	-	2	-0.39780 Hartree
36	-	2	-0.39541 Hartree
37	-	0	0.19123 Hartree
38	-	0	0.20857 Hartree
39	-	0	0.23787 Hartree
40	-	0	0.24937 Hartree
41	-	0	0.27287 Hartree
42	-	0	0.28776 Hartree
43	-	0	0.28993 Hartree
44	-	0	0.30919 Hartree
45	-	0	0.31604 Hartree
46	-	0	0.32190 Hartree
47	-	0	0.32725 Hartree
48	-	0	0.33777 Hartree
49	-	0	0.36892 Hartree
50	-	0	0.37173 Hartree
51	-	0	0.38109 Hartree
52	-	0	0.39796 Hartree
53	-	0	0.43324 Hartree
54	-	0	0.44478 Hartree
55	-	0	0.45960 Hartree
56	-	0	0.49938 Hartree
57	-	0	0.53286 Hartree
58	-	0	0.59876 Hartree
59	-	0	0.69940 Hartree
60	-	0	0.70708 Hartree
61	-	0	0.73405 Hartree
62	-	0	0.74540 Hartree
63	-	0	0.75960 Hartree
64	-	0	0.82476 Hartree
65	-	0	0.83539 Hartree
66	-	0	0.84922 Hartree
67	-	0	0.86544 Hartree
68	-	0	0.88070 Hartree
69	-	0	0.91509 Hartree
70	-	0	0.93751 Hartree
71	-	0	0.94159 Hartree
72	-	0	0.95694 Hartree
73	-	0	0.98293 Hartree
74	-	0	1.01243 Hartree
75	-	0	1.02367 Hartree
76	-	0	1.07010 Hartree
77	-	0	1.07695 Hartree
78	-	0	1.09380 Hartree
79	-	0	1.10864 Hartree
80	-	0	1.11538 Hartree
81	-	0	1.13524 Hartree
82	-	0	1.13664 Hartree
83	-	0	1.15638 Hartree
84	-	0	1.15991 Hartree
85	-	0	1.16734 Hartree
86	-	0	1.18259 Hartree
87	-	0	1.19205 Hartree
88	-	0	1.19915 Hartree
89	-	0	1.22185 Hartree
90	-	0	1.22919 Hartree
91	-	0	1.24601 Hartree
92	-	0	1.25630 Hartree
93	-	0	1.25945 Hartree
94	-	0	1.28856 Hartree
95	-	0	1.34014 Hartree
96	-	0	1.35471 Hartree
97	-	0	1.37289 Hartree
98	-	0	1.40815 Hartree
99	-	0	1.46684 Hartree
100	-	0	1.52572 Hartree
101	-	0	1.55104 Hartree
102	-	0	1.60054 Hartree
103	-	0	1.61814 Hartree
104	-	0	1.71099 Hartree
105	-	0	1.72011 Hartree
106	-	0	1.78913 Hartree
107	-	0	1.83446 Hartree
108	-	0	1.84804 Hartree
109	-	0	1.88647 Hartree
110	-	0	1.89860 Hartree
111	-	0	1.99448 Hartree
112	-	0	2.00336 Hartree
113	-	0	2.08582 Hartree
114	-	0	2.10211 Hartree
115	-	0	2.10435 Hartree
116	-	0	2.12115 Hartree
117	-	0	2.15007 Hartree
118	-	0	2.16245 Hartree
119	-	0	2.17947 Hartree
120	-	0	2.20869 Hartree
121	-	0	2.23261 Hartree
122	-	0	2.27165 Hartree
123	-	0	2.27651 Hartree
124	-	0	2.28364 Hartree
125	-	0	2.31076 Hartree
126	-	0	2.33469 Hartree
127	-	0	2.37926 Hartree
128	-	0	2.39483 Hartree
129	-	0	2.41140 Hartree
130	-	0	2.47884 Hartree
131	-	0	2.49916 Hartree
132	-	0	2.52337 Hartree
133	-	0	2.54353 Hartree
134	-	0	2.62656 Hartree
135	-	0	2.65160 Hartree
136	-	0	2.65905 Hartree
137	-	0	2.67426 Hartree
138	-	0	2.70230 Hartree
139	-	0	2.73637 Hartree
140	-	0	2.76590 Hartree
141	-	0	2.79204 Hartree
142	-	0	2.87111 Hartree
143	-	0	2.91729 Hartree
144	-	0	2.96596 Hartree
145	-	0	3.03295 Hartree
146	-	0	3.06879 Hartree
147	-	0	3.13410 Hartree
148	-	0	3.14868 Hartree
149	-	0	3.22266 Hartree
150	-	0	3.30460 Hartree
151	-	0	3.36160 Hartree
152	-	0	3.51990 Hartree
153	-	0	4.20451 Hartree
154	-	0	4.39708 Hartree
155	-	0	4.57113 Hartree
156	-	0	4.66902 Hartree
157	-	0	4.74784 Hartree
158	-	0	4.78316 Hartree
159	-	0	4.86031 Hartree
160	-	0	4.95638 Hartree
161	-	0	5.10747 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.25535
2	C	-0.13123
3	N	-0.83411
4	H	0.50902
5	H	0.47976
6	H	0.47059
7	C	0.97492
8	O	-0.91022
9	O	-0.86600
10	H	0.26378
11	C	-0.42992
12	C	-0.63938
13	H	0.22371
14	H	0.21523
15	H	0.21278
16	H	0.21996
17	H	0.23796
18	C	-0.65221
19	H	0.23282
20	H	0.22467
21	H	0.21872
22	H	0.23450

Natural Atomic Orbitals

Display Range		- / 161
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999210316	-11.093119932 Hartree
2	C1 Val(2S)	0.969906876	-0.232749660 Hartree
3	C1 Ryd(3S)	0.001195167	1.763845577 Hartree
4	C1 Ryd(4S)	0.000013665	4.783255463 Hartree
5	C1 Val(2p)	1.030032131	-0.054828834 Hartree
6	C1 Ryd(3p)	0.002955854	1.020880031 Hartree
7	C1 Val(2p)	1.168014066	-0.077046953 Hartree
8	C1 Ryd(3p)	0.003613799	1.069932360 Hartree
9	C1 Val(2p)	1.069932133	-0.059850696 Hartree
10	C1 Ryd(3p)	0.004064661	1.033134440 Hartree
11	C1 Ryd(3d)	0.001280026	2.516249316 Hartree
12	C1 Ryd(3d)	0.000945911	2.400842896 Hartree
13	C1 Ryd(3d)	0.001148274	2.350128445 Hartree
14	C1 Ryd(3d)	0.001370122	2.456973980 Hartree
15	C1 Ryd(3d)	0.001667485	2.608757352 Hartree
16	C2 Cor(1S)	1.999066074	-11.149762553 Hartree
17	C2 Val(2S)	1.007269689	-0.270038423 Hartree
18	C2 Ryd(3S)	0.001769768	1.786138217 Hartree
19	C2 Ryd(4S)	0.000019439	4.726906545 Hartree
20	C2 Val(2p)	0.998532201	-0.065632105 Hartree
21	C2 Ryd(3p)	0.003936216	0.954739922 Hartree
22	C2 Val(2p)	0.873256869	-0.039616326 Hartree
23	C2 Ryd(3p)	0.005031970	1.000879882 Hartree
24	C2 Val(2p)	1.229031319	-0.117247264 Hartree
25	C2 Ryd(3p)	0.005837160	1.143085349 Hartree
26	C2 Ryd(3d)	0.002421045	2.543371225 Hartree
27	C2 Ryd(3d)	0.001009750	2.421785426 Hartree
28	C2 Ryd(3d)	0.000975515	2.340290640 Hartree
29	C2 Ryd(3d)	0.000865198	2.505246095 Hartree
30	C2 Ryd(3d)	0.002212538	2.531276587 Hartree
31	N3 Cor(1S)	1.999614459	-15.504151339 Hartree
32	N3 Val(2S)	1.389331321	-0.825162292 Hartree
33	N3 Ryd(3S)	0.000793218	1.750636117 Hartree
34	N3 Ryd(4S)	0.000010756	4.180211251 Hartree
35	N3 Val(2p)	1.482583828	-0.379058472 Hartree
36	N3 Ryd(3p)	0.001579281	1.055160592 Hartree
37	N3 Val(2p)	1.426273286	-0.359674233 Hartree
38	N3 Ryd(3p)	0.002107975	1.048687335 Hartree
39	N3 Val(2p)	1.524490251	-0.393113842 Hartree
40	N3 Ryd(3p)	0.001780341	1.103018249 Hartree
41	N3 Ryd(3d)	0.001471164	2.587030132 Hartree
42	N3 Ryd(3d)	0.001796659	2.537633338 Hartree
43	N3 Ryd(3d)	0.000418914	2.199451736 Hartree
44	N3 Ryd(3d)	0.000786890	2.185627629 Hartree
45	N3 Ryd(3d)	0.001068351	2.392803847 Hartree
46	H4 Val(1S)	0.486342622	0.253337018 Hartree
47	H4 Ryd(2S)	0.004636760	0.865449328 Hartree
48	H5 Val(1S)	0.519604680	0.278798140 Hartree
49	H5 Ryd(2S)	0.000633411	0.700658061 Hartree
50	H6 Val(1S)	0.528325863	0.267786003 Hartree
51	H6 Ryd(2S)	0.001079718	0.743599149 Hartree
52	C7 Cor(1S)	1.999519012	-11.221366979 Hartree
53	C7 Val(2S)	0.753830297	-0.068787190 Hartree
54	C7 Ryd(3S)	0.007143841	1.579099613 Hartree
55	C7 Ryd(4S)	0.000353191	3.846594442 Hartree
56	C7 Val(2p)	0.717789273	0.085959849 Hartree
57	C7 Ryd(3p)	0.013542932	0.959357332 Hartree
58	C7 Val(2p)	0.781898453	0.105930159 Hartree
59	C7 Ryd(3p)	0.019122334	0.985600606 Hartree
60	C7 Val(2p)	0.710731785	0.058110004 Hartree
61	C7 Ryd(3p)	0.009319180	0.902894734 Hartree
62	C7 Ryd(3d)	0.003041933	2.946434028 Hartree
63	C7 Ryd(3d)	0.001236284	2.793682311 Hartree
64	C7 Ryd(3d)	0.003161109	2.769845390 Hartree
65	C7 Ryd(3d)	0.002775164	2.855698543 Hartree
66	C7 Ryd(3d)	0.001619631	2.606067038 Hartree
67	O8 Cor(1S)	1.999779883	-20.257313658 Hartree
68	O8 Val(2S)	1.724328581	-1.122063276 Hartree
69	O8 Ryd(3S)	0.000514584	2.200633773 Hartree
70	O8 Ryd(4S)	0.000191333	3.828764359 Hartree
71	O8 Val(2p)	1.647623511	-0.364440963 Hartree
72	O8 Ryd(3p)	0.000825846	1.607279376 Hartree
73	O8 Val(2p)	1.840044558	-0.393699545 Hartree
74	O8 Ryd(3p)	0.001244420	1.605937793 Hartree
75	O8 Val(2p)	1.679050876	-0.361614005 Hartree
76	O8 Ryd(3p)	0.000843485	1.518891385 Hartree
77	O8 Ryd(3d)	0.002691413	2.369135101 Hartree
78	O8 Ryd(3d)	0.004321602	2.559239349 Hartree
79	O8 Ryd(3d)	0.002022664	2.278479001 Hartree
80	O8 Ryd(3d)	0.003067638	2.316189727 Hartree
81	O8 Ryd(3d)	0.003667022	2.210969188 Hartree
82	O9 Cor(1S)	1.999777363	-20.238977534 Hartree
83	O9 Val(2S)	1.714317854	-1.104761462 Hartree
84	O9 Ryd(3S)	0.000503293	2.261366864 Hartree
85	O9 Ryd(4S)	0.000111008	3.751956333 Hartree
86	O9 Val(2p)	1.757726047	-0.358085267 Hartree
87	O9 Ryd(3p)	0.001297603	1.534614858 Hartree
88	O9 Val(2p)	1.628645245	-0.371832621 Hartree
89	O9 Ryd(3p)	0.000481627	1.830653384 Hartree
90	O9 Val(2p)	1.744872350	-0.350125173 Hartree
91	O9 Ryd(3p)	0.001205957	1.425707714 Hartree
92	O9 Ryd(3d)	0.005157525	2.447761587 Hartree
93	O9 Ryd(3d)	0.000486674	2.206527184 Hartree
94	O9 Ryd(3d)	0.004797540	2.287460707 Hartree
95	O9 Ryd(3d)	0.004892974	2.530647823 Hartree
96	O9 Ryd(3d)	0.001725835	2.331062295 Hartree
97	H10 Val(1S)	0.735035953	0.196616968 Hartree
98	H10 Ryd(2S)	0.001182726	0.784446442 Hartree
99	C11 Cor(1S)	1.999333379	-11.071380802 Hartree
100	C11 Val(2S)	1.024474215	-0.239250094 Hartree
101	C11 Ryd(3S)	0.001168882	1.659072340 Hartree
102	C11 Ryd(4S)	0.000013669	4.731363312 Hartree
103	C11 Val(2p)	1.037544667	-0.029783093 Hartree
104	C11 Ryd(3p)	0.003137535	0.950286156 Hartree
105	C11 Val(2p)	1.146342866	-0.047459307 Hartree
106	C11 Ryd(3p)	0.002070090	0.881577464 Hartree
107	C11 Val(2p)	1.204750057	-0.060784126 Hartree
108	C11 Ryd(3p)	0.004838124	1.046576536 Hartree
109	C11 Ryd(3d)	0.001415375	2.514349212 Hartree
110	C11 Ryd(3d)	0.000588079	2.325493794 Hartree
111	C11 Ryd(3d)	0.000817237	2.306293723 Hartree
112	C11 Ryd(3d)	0.001232093	2.482976452 Hartree
113	C11 Ryd(3d)	0.002197438	2.568178406 Hartree
114	C12 Cor(1S)	1.999483971	-11.073283219 Hartree
115	C12 Val(2S)	1.093978013	-0.274528254 Hartree
116	C12 Ryd(3S)	0.000413088	1.505423752 Hartree
117	C12 Ryd(4S)	0.000007772	4.667311347 Hartree
118	C12 Val(2p)	1.098243251	-0.039435238 Hartree
119	C12 Ryd(3p)	0.001569307	0.810204540 Hartree
120	C12 Val(2p)	1.221613131	-0.063483018 Hartree
121	C12 Ryd(3p)	0.002210516	0.902983147 Hartree
122	C12 Val(2p)	1.214149878	-0.060935511 Hartree
123	C12 Ryd(3p)	0.001649123	0.867629043 Hartree
124	C12 Ryd(3d)	0.001395536	2.403589908 Hartree
125	C12 Ryd(3d)	0.000603019	2.276399754 Hartree
126	C12 Ryd(3d)	0.000741534	2.259442919 Hartree
127	C12 Ryd(3d)	0.001245133	2.430014495 Hartree
128	C12 Ryd(3d)	0.002078604	2.540432598 Hartree
129	H13 Val(1S)	0.775652826	0.181434125 Hartree
130	H13 Ryd(2S)	0.000639277	0.824268605 Hartree
131	H14 Val(1S)	0.783963473	0.175762447 Hartree
132	H14 Ryd(2S)	0.000805333	0.875242770 Hartree
133	H15 Val(1S)	0.786296775	0.170601218 Hartree
134	H15 Ryd(2S)	0.000927926	0.845323441 Hartree
135	H16 Val(1S)	0.778787366	0.179242065 Hartree
136	H16 Ryd(2S)	0.001251526	0.858474014 Hartree
137	H17 Val(1S)	0.760243584	0.204495699 Hartree
138	H17 Ryd(2S)	0.001797218	0.903214890 Hartree
139	C18 Cor(1S)	1.999452165	-11.077035889 Hartree
140	C18 Val(2S)	1.089183779	-0.279523173 Hartree
141	C18 Ryd(3S)	0.000622343	1.545478998 Hartree
142	C18 Ryd(4S)	0.000009493	4.662563134 Hartree
143	C18 Val(2p)	1.237807926	-0.078565973 Hartree
144	C18 Ryd(3p)	0.003090741	0.981522772 Hartree
145	C18 Val(2p)	1.233901509	-0.076362684 Hartree
146	C18 Ryd(3p)	0.002448491	0.917579138 Hartree
147	C18 Val(2p)	1.077850679	-0.044926998 Hartree
148	C18 Ryd(3p)	0.001799998	0.773663159 Hartree
149	C18 Ryd(3d)	0.001662690	2.430640932 Hartree
150	C18 Ryd(3d)	0.000705123	2.286114712 Hartree
151	C18 Ryd(3d)	0.000967241	2.336340116 Hartree
152	C18 Ryd(3d)	0.001111234	2.354635501 Hartree
153	C18 Ryd(3d)	0.001594862	2.549101496 Hartree
154	H19 Val(1S)	0.766520008	0.184412555 Hartree
155	H19 Ryd(2S)	0.000657369	0.866973295 Hartree
156	H20 Val(1S)	0.774440030	0.172866933 Hartree
157	H20 Ryd(2S)	0.000891200	0.888038109 Hartree
158	H21 Val(1S)	0.780244378	0.168202645 Hartree
159	H21 Ryd(2S)	0.001035725	0.863870188 Hartree
160	H22 Val(1S)	0.763607322	0.177168123 Hartree
161	H22 Ryd(2S)	0.001890409	0.857442803 Hartree

Natural Hybrid Orbitals

Display Range		- / 161
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(25.00%)p2.99(74.87%)d0.01(0.13%)	0.962873950	-0.078818612 Hartree
2	BD(1)C2(C1) 2s(29.51%)p2.39(70.39%)d0.00(0.10%)	1.029997129	-0.114298102 Hartree
3	BD(1)C1(C11) 1s(27.18%)p2.68(72.72%)d0.00(0.10%)	1.033594604	-0.091840283 Hartree
4	BD(1)C11(C1) 11s(26.76%)p2.73(73.13%)d0.00(0.11%)	0.961667755	-0.047042302 Hartree
5	BD(1)C1(C18) 1s(26.02%)p2.84(73.86%)d0.00(0.11%)	1.019759901	-0.094350604 Hartree
6	BD(1)C18(C1) 18s(27.93%)p2.58(71.96%)d0.00(0.11%)	0.979805377	-0.063678750 Hartree
7	BD(1)C1(H22) 1s(21.82%)p3.58(78.04%)d0.01(0.14%)	1.228125760	-0.136263479 Hartree
8	BD(1)H22(C1) 22s(100.00%)	0.763596796	0.179777902 Hartree
9	BD(1)C2(N3) 2s(18.98%)p4.25(80.71%)d0.02(0.30%)	0.688602267	0.001004001 Hartree
10	BD(1)N3(C2) 3s(29.01%)p2.44(70.93%)d0.00(0.06%)	1.323541263	-0.447445645 Hartree
11	BD(1)C2(C7) 2s(25.94%)p2.85(73.93%)d0.00(0.13%)	1.143603468	-0.175941195 Hartree
12	BD(1)C7(C2) 7s(33.14%)p2.01(66.70%)d0.01(0.17%)	0.924774718	-0.050249338 Hartree
13	BD(1)C2(H10) 2s(25.59%)p2.90(74.28%)d0.01(0.13%)	1.254906887	-0.172683678 Hartree
14	BD(1)H10(C2) 10s(100.00%)	0.735031579	0.198331042 Hartree
15	BD(1)N3(H4) 3s(24.20%)p3.13(75.72%)d0.00(0.08%)	1.552859308	-0.529108108 Hartree
16	BD(1)H4(N3) 4s(100.00%)	0.485978838	0.272091821 Hartree
17	BD(1)N3(H5) 3s(22.73%)p3.40(77.17%)d0.00(0.10%)	1.478669560	-0.481892060 Hartree
18	BD(1)H5(N3) 5s(100.00%)	0.519602724	0.280258509 Hartree
19	BD(1)N3(H6) 3s(23.99%)p3.16(75.91%)d0.00(0.09%)	1.473730027	-0.487496351 Hartree
20	BD(1)H6(N3) 6s(100.00%)	0.528319197	0.270457620 Hartree
21	BD(1)C7(O8) 7s(32.61%)p2.06(67.18%)d0.01(0.20%)	0.694929064	0.122989943 Hartree
22	BD(1)O8(C7) 8s(39.14%)p1.55(60.47%)d0.01(0.39%)	1.349895118	-0.558303093 Hartree
23	BD(1)C7(O9) 7s(34.15%)p1.92(65.66%)d0.01(0.19%)	0.695983421	0.137219921 Hartree
24	BD(1)O9(C7) 9s(40.73%)p1.45(58.85%)d0.01(0.42%)	1.336173723	-0.556047351 Hartree
25	BD(2)C7(O9) 7s(0.07%)p99.99(99.53%)d5.93(0.40%)	0.656935212	0.030230945 Hartree
26	BD(2)O9(C7) 9s(0.02%)p99.99(99.64%)d14.68(0.34%)	1.641522688	-0.320251885 Hartree
27	BD(1)C11(C12) 11s(27.23%)p2.67(72.67%)d0.00(0.11%)	1.007358546	-0.066585422 Hartree
28	BD(1)C12(C11) 12s(28.28%)p2.53(71.61%)d0.00(0.10%)	0.989439412	-0.055069907 Hartree
29	BD(1)C11(H16) 11s(22.66%)p3.41(77.20%)d0.01(0.13%)	1.214508275	-0.114670674 Hartree
30	BD(1)H16(C11) 16s(100.00%)	0.778785330	0.180372079 Hartree
31	BD(1)C11(H17) 11s(23.37%)p3.27(76.50%)d0.01(0.13%)	1.236780577	-0.122871364 Hartree
32	BD(1)H17(C11) 17s(100.00%)	0.760235784	0.206768778 Hartree
33	BD(1)C12(H13) 12s(23.98%)p3.16(75.90%)d0.01(0.12%)	1.218858069	-0.118514200 Hartree
34	BD(1)H13(C12) 13s(100.00%)	0.775652777	0.181609308 Hartree
35	BD(1)C12(H14) 12s(24.02%)p3.16(75.85%)d0.01(0.13%)	1.214201555	-0.119753981 Hartree
36	BD(1)H14(C12) 14s(100.00%)	0.783963264	0.176120184 Hartree
37	BD(1)C12(H15) 12s(23.70%)p3.21(76.17%)d0.01(0.13%)	1.212586740	-0.119935742 Hartree
38	BD(1)H15(C12) 15s(100.00%)	0.786295991	0.171291070 Hartree
39	BD(1)C18(H19) 18s(24.26%)p3.12(75.62%)d0.00(0.12%)	1.228020771	-0.130105761 Hartree
40	BD(1)H19(C18) 19s(100.00%)	0.766519976	0.184555114 Hartree
41	BD(1)C18(H20) 18s(23.76%)p3.20(76.11%)d0.01(0.12%)	1.222952102	-0.132878546 Hartree
42	BD(1)H20(C18) 20s(100.00%)	0.774439014	0.173663266 Hartree
43	BD(1)C18(H21) 18s(24.00%)p3.16(75.88%)d0.01(0.13%)	1.215494152	-0.128516563 Hartree
44	BD(1)H21(C18) 21s(100.00%)	0.780244288	0.168436933 Hartree
45	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999210033	-11.092923384 Hartree
46	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999068169	-11.149987348 Hartree
47	CR(1)N3 s(100.00%)	1.999614774	-15.504410455 Hartree
48	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999523189	-11.221339841 Hartree
49	CR(1)O8 s(100.00%)p0.00(0.00%)	1.999778757	-20.258463269 Hartree
50	CR(1)O9 s(100.00%)p0.00(0.00%)	1.999775322	-20.240504763 Hartree
51	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999333848	-11.071191790 Hartree
52	CR(1)C12 s(100.00%)p0.00(0.00%)	1.999484314	-11.073070185 Hartree
53	CR(1)C18 s(100.00%)p0.00(0.00%)	1.999453102	-11.076846066 Hartree
54	LP(1)O8 s(56.97%)p0.75(42.97%)d0.00(0.06%)	1.972030571	-0.898890999 Hartree
55	LP(2)O8 s(3.83%)p25.05(95.98%)d0.05(0.18%)	1.887963206	-0.439301577 Hartree
56	LP(3)O8 s(0.02%)p99.99(99.67%)d20.67(0.31%)	1.697162727	-0.348514628 Hartree
57	LP(1)O9 s(59.11%)p0.69(40.84%)d0.00(0.05%)	1.975964186	-0.912615080 Hartree
58	LP(2)O9 s(0.09%)p99.99(99.69%)d2.40(0.22%)	1.908919154	-0.398202926 Hartree
59	RY*(1)C1 s(2.77%)p32.50(90.07%)d2.58(7.16%)	0.004756722	1.346643509 Hartree
60	RY*(2)C1 s(1.70%)p55.02(93.45%)d2.86(4.85%)	0.002826981	1.105311956 Hartree
61	RY*(3)C1 s(4.71%)p19.50(91.87%)d0.73(3.42%)	0.002727874	1.085180431 Hartree
62	RY*(4)C1 s(89.53%)p0.10(9.31%)d0.01(1.16%)	0.000479886	1.749684179 Hartree
63	RY*(5)C1 s(0.02%)p99.99(2.37%)d99.99(97.61%)	0.000354223	2.410165142 Hartree
64	RY*(6)C1 s(1.02%)p1.03(1.05%)d95.91(97.93%)	0.000268390	2.382553448 Hartree
65	RY*(7)C1 s(0.34%)p9.34(3.16%)d99.99(96.51%)	0.000176752	2.411529295 Hartree
66	RY*(8)C1 s(0.86%)p5.00(4.32%)d99.99(94.82%)	0.000112868	2.434167426 Hartree
67	RY*(9)C1 s(4.29%)p1.08(4.65%)d21.21(91.05%)	0.000078395	2.464631991 Hartree
68	RY*(10)C1 s(94.73%)p0.00(0.26%)d0.05(5.01%)	0.000004149	4.590732772 Hartree
69	RY*(1)C2 s(0.28%)p99.99(97.21%)d8.80(2.51%)	0.006181027	1.290186043 Hartree
70	RY*(2)C2 s(3.24%)p28.61(92.64%)d1.27(4.12%)	0.004340162	1.104388243 Hartree
71	RY*(3)C2 s(0.31%)p99.99(91.44%)d27.04(8.26%)	0.002365970	1.046394766 Hartree
72	RY*(4)C2 s(79.18%)p0.04(2.98%)d0.23(17.83%)	0.001009764	1.873067987 Hartree
73	RY*(5)C2 s(10.40%)p0.17(1.80%)d8.44(87.80%)	0.000463713	2.464156147 Hartree
74	RY*(6)C2 s(0.17%)p4.76(0.82%)d99.99(99.01%)	0.000296428	2.330607552 Hartree
75	RY*(7)C2 s(3.37%)p1.62(5.46%)d27.03(91.17%)	0.000190341	2.285791122 Hartree
76	RY*(8)C2 s(0.23%)p12.27(2.81%)d99.99(96.96%)	0.000134658	2.489790127 Hartree
77	RY*(9)C2 s(4.76%)p1.14(5.40%)d18.88(89.84%)	0.000064237	2.388943785 Hartree
78	RY*(10)C2 s(98.02%)p0.00(0.13%)d0.02(1.84%)	0.000010533	4.650003765 Hartree
79	RY*(1)N3 s(2.15%)p41.06(88.38%)d4.40(9.47%)	0.002445568	1.243822826 Hartree
80	RY*(2)N3 s(10.71%)p7.16(76.70%)d1.17(12.58%)	0.001786298	1.293287777 Hartree
81	RY*(3)N3 s(30.14%)p2.05(61.75%)d0.27(8.11%)	0.001118713	1.389152358 Hartree
82	RY*(4)N3 s(41.88%)p0.82(34.18%)d0.57(23.94%)	0.000193347	1.587849005 Hartree
83	RY*(5)N3 s(9.13%)p1.74(15.91%)d8.21(74.96%)	0.000068191	2.168505747 Hartree
84	RY*(6)N3 s(3.98%)p2.14(8.50%)d21.98(87.52%)	0.000027720	2.262777562 Hartree
85	RY*(7)N3 s(0.19%)p50.51(9.46%)d99.99(90.35%)	0.000010827	2.318102860 Hartree
86	RY*(8)N3 s(6.70%)p0.21(1.43%)d13.71(91.87%)	0.000019479	2.540873951 Hartree
87	RY*(9)N3 s(5.35%)p0.65(3.47%)d17.06(91.19%)	0.000017787	2.273344280 Hartree
88	RY*(10)N3 s(89.85%)p0.01(0.48%)d0.11(9.68%)	0.000003832	3.951736301 Hartree
89	RY*(1)H4 s(100.00%)	0.005000544	0.846694525 Hartree
90	RY*(1)H5 s(100.00%)	0.000635367	0.699197692 Hartree
91	RY*(1)H6 s(100.00%)	0.001086385	0.740927533 Hartree
92	RY*(1)C7 s(0.19%)p99.99(98.50%)d6.94(1.31%)	0.024444985	1.075016009 Hartree
93	RY*(2)C7 s(27.08%)p2.39(64.73%)d0.30(8.19%)	0.014365145	1.141057774 Hartree
94	RY*(3)C7 s(0.80%)p1.84(1.48%)d99.99(97.71%)	0.005696407	2.693801407 Hartree
95	RY*(4)C7 s(20.79%)p0.95(19.82%)d2.86(59.39%)	0.002974373	2.498498874 Hartree
96	RY*(5)C7 s(2.22%)p30.38(67.59%)d13.57(30.19%)	0.002685934	1.594153930 Hartree
97	RY*(6)C7 s(0.29%)p6.89(1.97%)d99.99(97.75%)	0.001883362	2.890743643 Hartree
98	RY*(7)C7 s(58.91%)p0.51(30.26%)d0.18(10.84%)	0.000734675	1.342746372 Hartree
99	RY*(8)C7 s(87.65%)p0.08(7.20%)d0.06(5.15%)	0.000123447	3.958037221 Hartree
100	RY*(9)C7 s(0.51%)p0.21(0.11%)d99.99(99.38%)	0.000010662	2.751270701 Hartree
101	RY*(10)C7 s(1.59%)p5.85(9.28%)d56.15(89.13%)	0.000019823	2.240942320 Hartree
102	RY*(1)O8 s(9.52%)p8.47(80.65%)d1.03(9.83%)	0.001501987	1.864060896 Hartree
103	RY*(2)O8 s(1.25%)p75.93(94.91%)d3.07(3.84%)	0.001008236	1.492646066 Hartree
104	RY*(3)O8 s(57.32%)p0.51(29.22%)d0.23(13.46%)	0.000465618	2.389975775 Hartree
105	RY*(4)O8 s(66.98%)p0.42(27.88%)d0.08(5.14%)	0.000229179	2.008663212 Hartree
106	RY*(5)O8 s(10.17%)p4.78(48.64%)d4.05(41.19%)	0.000122671	2.451014627 Hartree
107	RY*(6)O8 s(10.60%)p0.24(2.53%)d8.19(86.87%)	0.000034836	2.241330295 Hartree
108	RY*(7)O8 s(29.70%)p0.30(8.89%)d2.07(61.41%)	0.000010446	3.157395357 Hartree
109	RY*(8)O8 s(9.57%)p0.25(2.39%)d9.20(88.05%)	0.000003925	2.382364383 Hartree
110	RY*(9)O8 s(3.26%)p0.75(2.45%)d28.90(94.28%)	0.000005346	2.280823320 Hartree
111	RY*(10)O8 s(1.66%)p2.02(3.34%)d57.26(95.00%)	0.000004794	2.231587242 Hartree
112	RY*(1)O9 s(3.39%)p26.33(89.22%)d2.18(7.39%)	0.001742903	1.750086213 Hartree
113	RY*(2)O9 s(1.13%)p84.00(95.13%)d3.30(3.73%)	0.001053676	1.470320154 Hartree
114	RY*(3)O9 s(73.84%)p0.26(18.89%)d0.10(7.27%)	0.000538377	2.630950757 Hartree
115	RY*(4)O9 s(39.04%)p0.19(7.26%)d1.38(53.70%)	0.000162438	3.039329455 Hartree
116	RY*(5)O9 s(26.65%)p2.20(58.62%)d0.55(14.72%)	0.000089708	1.380216288 Hartree
117	RY*(6)O9 s(3.18%)p3.43(10.92%)d27.01(85.90%)	0.000031969	2.144272118 Hartree
118	RY*(7)O9 s(1.35%)p4.92(6.63%)d68.36(92.03%)	0.000003709	2.327417050 Hartree
119	RY*(8)O9 s(13.56%)p0.28(3.75%)d6.10(82.69%)	0.000007536	2.518294493 Hartree
120	RY*(9)O9 s(37.71%)p0.25(9.54%)d1.40(52.75%)	0.000012541	3.168549381 Hartree
121	RY*(10)O9 s(0.19%)p5.34(1.03%)d99.99(98.77%)	0.000000966	2.182162790 Hartree
122	RY*(1)H10 s(100.00%)	0.001187101	0.782732368 Hartree
123	RY*(1)C11 s(0.51%)p99.99(93.38%)d11.93(6.10%)	0.004997712	1.240720460 Hartree
124	RY*(2)C11 s(4.31%)p21.55(92.98%)d0.63(2.71%)	0.003184783	1.053497204 Hartree
125	RY*(3)C11 s(2.41%)p32.77(78.87%)d7.78(18.72%)	0.001147845	1.158493010 Hartree
126	RY*(4)C11 s(85.85%)p0.09(7.48%)d0.08(6.67%)	0.000541785	1.688109182 Hartree
127	RY*(5)C11 s(5.82%)p0.80(4.65%)d15.38(89.53%)	0.000169872	2.315811914 Hartree
128	RY*(6)C11 s(0.92%)p11.23(10.29%)d96.91(88.79%)	0.000112525	2.313220360 Hartree
129	RY*(7)C11 s(2.13%)p2.73(5.81%)d43.26(92.06%)	0.000103797	2.430189101 Hartree
130	RY*(8)C11 s(0.96%)p2.25(2.16%)d99.99(96.88%)	0.000008589	2.263975515 Hartree
131	RY*(9)C11 s(96.92%)p0.01(0.49%)d0.03(2.59%)	0.000003522	4.600231253 Hartree
132	RY*(10)C11 s(0.15%)p28.31(4.37%)d99.99(95.47%)	0.000004274	2.375623526 Hartree
133	RY*(1)C12 s(2.80%)p32.12(90.02%)d2.56(7.18%)	0.002453502	1.105759284 Hartree
134	RY*(2)C12 s(0.08%)p99.99(86.14%)d99.99(13.78%)	0.001806069	1.122570219 Hartree
135	RY*(3)C12 s(16.84%)p4.69(79.02%)d0.25(4.14%)	0.000350550	0.951168581 Hartree
136	RY*(4)C12 s(60.17%)p0.28(17.09%)d0.38(22.74%)	0.000169507	1.713122181 Hartree
137	RY*(5)C12 s(12.23%)p0.31(3.75%)d6.87(84.02%)	0.000010732	2.255988168 Hartree
138	RY*(6)C12 s(5.94%)p1.50(8.93%)d14.32(85.12%)	0.000007945	2.189918494 Hartree
139	RY*(7)C12 s(0.03%)p99.99(5.93%)d99.99(94.04%)	0.000004173	2.210605835 Hartree
140	RY*(8)C12 s(0.00%)p1.00(0.84%)d99.99(99.16%)	0.000003371	2.243549726 Hartree
141	RY*(9)C12 s(97.54%)p0.01(0.54%)d0.02(1.92%)	0.000000397	4.555120666 Hartree
142	RY*(10)C12 s(4.38%)p1.87(8.20%)d19.97(87.42%)	0.000005540	2.290307121 Hartree
143	RY*(1)H13 s(100.00%)	0.000639326	0.824093421 Hartree
144	RY*(1)H14 s(100.00%)	0.000805541	0.874885033 Hartree
145	RY*(1)H15 s(100.00%)	0.000928709	0.844633589 Hartree
146	RY*(1)H16 s(100.00%)	0.001253562	0.857343999 Hartree
147	RY*(1)H17 s(100.00%)	0.001805018	0.900941812 Hartree
148	RY*(1)C18 s(0.00%)p1.00(94.81%)d0.05(5.19%)	0.003076385	1.081678213 Hartree
149	RY*(2)C18 s(7.52%)p11.49(86.47%)d0.80(6.00%)	0.002460500	1.111124424 Hartree
150	RY*(3)C18 s(40.67%)p1.32(53.54%)d0.14(5.79%)	0.000597687	1.197838578 Hartree
151	RY*(4)C18 s(42.44%)p1.14(48.23%)d0.22(9.33%)	0.000252556	1.286108048 Hartree
152	RY*(5)C18 s(3.90%)p1.73(6.74%)d22.91(89.36%)	0.000060096	2.317393843 Hartree
153	RY*(6)C18 s(0.40%)p3.17(1.26%)d99.99(98.34%)	0.000005708	2.274302328 Hartree
154	RY*(7)C18 s(99.64%)p0.00(0.22%)d0.00(0.14%)	0.000002209	4.595356880 Hartree
155	RY*(8)C18 s(1.86%)p4.11(7.65%)d48.55(90.48%)	0.000011669	2.203583247 Hartree
156	RY*(9)C18 s(0.10%)p1.98(0.21%)d99.99(99.69%)	0.000005378	2.257319078 Hartree
157	RY*(10)C18 s(3.51%)p0.37(1.29%)d27.14(95.21%)	0.000010584	2.488546290 Hartree
158	RY*(1)H19 s(100.00%)	0.000657401	0.866830735 Hartree
159	RY*(1)H20 s(100.00%)	0.000892216	0.887241776 Hartree
160	RY*(1)H21 s(100.00%)	0.001035815	0.863635900 Hartree
161	RY*(1)H22 s(100.00%)	0.001900934	0.854833024 Hartree

Natural Bond Orbitals

Display Range		- / 161
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	1034, 1035	1.973192331	-0.813871377 Hartree
2	BD(1)C1-C11	1036, 1037	1.978322579	-0.784686466 Hartree
3	BD(1)C1-C18	1038, 1039	1.985518297	-0.793719963 Hartree
4	BD(1)C1-H22	1040, 1041	1.974273612	-0.663188962 Hartree
5	BD(1)C2-N3	1042, 1043	1.992321973	-0.960095337 Hartree
6	BD(1)C2-C7	1044, 1045	1.983008535	-0.814486526 Hartree
7	BD(1)C2-H10	1046, 1047	1.977837349	-0.707181705 Hartree
8	BD(1)N3-H4	1048, 1049	1.991176486	-0.880546908 Hartree
9	BD(1)N3-H5	1050, 1051	1.994061829	-0.895271640 Hartree
10	BD(1)N3-H6	1052, 1053	1.994413890	-0.905250444 Hartree
11	BD(1)C7-O8	1054, 1055	1.997370272	-1.258059933 Hartree
12	BD(1)C7-O9	1056, 1057	1.996354451	-1.287882152 Hartree
13	BD(2)C7-O9	1058, 1059	1.994535529	-0.483705598 Hartree
14	BD(1)C11-C12	1060, 1061	1.990706282	-0.783520543 Hartree
15	BD(1)C11-H16	1062, 1063	1.983271351	-0.654218966 Hartree
16	BD(1)C11-H17	1064, 1065	1.982981253	-0.655181793 Hartree
17	BD(1)C12-H13	1066, 1067	1.990802625	-0.663000564 Hartree
18	BD(1)C12-H14	1068, 1069	1.991944897	-0.666609631 Hartree
19	BD(1)C12-H15	1070, 1071	1.992304486	-0.663952005 Hartree
20	BD(1)C18-H19	1072, 1073	1.990016854	-0.672362790 Hartree
21	BD(1)C18-H20	1074, 1075	1.990543929	-0.670945304 Hartree
22	BD(1)C18-H21	1076, 1077	1.991383470	-0.676179421 Hartree
23	CR(1)C1	1078	1.999210033	-11.092923384 Hartree
24	CR(1)C2	1079	1.999068169	-11.149987348 Hartree
25	CR(1)N3	1080	1.999614774	-15.504410455 Hartree
26	CR(1)C7	1081	1.999523189	-11.221339841 Hartree
27	CR(1)O8	1082	1.999778757	-20.258463269 Hartree
28	CR(1)O9	1083	1.999775322	-20.240504763 Hartree
29	CR(1)C11	1084	1.999333848	-11.071191790 Hartree
30	CR(1)C12	1085	1.999484314	-11.073070185 Hartree
31	CR(1)C18	1086	1.999453102	-11.076846066 Hartree
32	LP(1)O8	1087	1.972030571	-0.898890999 Hartree
33	LP(2)O8	1088	1.887963206	-0.439301577 Hartree
34	LP(3)O8	1089	1.697162727	-0.348514628 Hartree
35	LP(1)O9	1090	1.975964186	-0.912615080 Hartree
36	LP(2)O9	1091	1.908919154	-0.398202926 Hartree
37	RY*(1)C1	1092	0.004756722	1.346643509 Hartree
38	RY*(2)C1	1093	0.002826981	1.105311956 Hartree
39	RY*(3)C1	1094	0.002727874	1.085180431 Hartree
40	RY*(4)C1	1095	0.000479886	1.749684179 Hartree
41	RY*(5)C1	1096	0.000354223	2.410165142 Hartree
42	RY*(6)C1	1097	0.000268390	2.382553448 Hartree
43	RY*(7)C1	1098	0.000176752	2.411529295 Hartree
44	RY*(8)C1	1099	0.000112868	2.434167426 Hartree
45	RY*(9)C1	1100	0.000078395	2.464631991 Hartree
46	RY*(10)C1	1101	0.000004149	4.590732772 Hartree
47	RY*(1)C2	1102	0.006181027	1.290186043 Hartree
48	RY*(2)C2	1103	0.004340162	1.104388243 Hartree
49	RY*(3)C2	1104	0.002365970	1.046394766 Hartree
50	RY*(4)C2	1105	0.001009764	1.873067987 Hartree
51	RY*(5)C2	1106	0.000463713	2.464156147 Hartree
52	RY*(6)C2	1107	0.000296428	2.330607552 Hartree
53	RY*(7)C2	1108	0.000190341	2.285791122 Hartree
54	RY*(8)C2	1109	0.000134658	2.489790127 Hartree
55	RY*(9)C2	1110	0.000064237	2.388943785 Hartree
56	RY*(10)C2	1111	0.000010533	4.650003765 Hartree
57	RY*(1)N3	1112	0.002445568	1.243822826 Hartree
58	RY*(2)N3	1113	0.001786298	1.293287777 Hartree
59	RY*(3)N3	1114	0.001118713	1.389152358 Hartree
60	RY*(4)N3	1115	0.000193347	1.587849005 Hartree
61	RY*(5)N3	1116	0.000068191	2.168505747 Hartree
62	RY*(6)N3	1117	0.000027720	2.262777562 Hartree
63	RY*(7)N3	1118	0.000010827	2.318102860 Hartree
64	RY*(8)N3	1119	0.000019479	2.540873951 Hartree
65	RY*(9)N3	1120	0.000017787	2.273344280 Hartree
66	RY*(10)N3	1121	0.000003832	3.951736301 Hartree
67	RY*(1)H4	1122	0.005000544	0.846694525 Hartree
68	RY*(1)H5	1123	0.000635367	0.699197692 Hartree
69	RY*(1)H6	1124	0.001086385	0.740927533 Hartree
70	RY*(1)C7	1125	0.024444985	1.075016009 Hartree
71	RY*(2)C7	1126	0.014365145	1.141057774 Hartree
72	RY*(3)C7	1127	0.005696407	2.693801407 Hartree
73	RY*(4)C7	1128	0.002974373	2.498498874 Hartree
74	RY*(5)C7	1129	0.002685934	1.594153930 Hartree
75	RY*(6)C7	1130	0.001883362	2.890743643 Hartree
76	RY*(7)C7	1131	0.000734675	1.342746372 Hartree
77	RY*(8)C7	1132	0.000123447	3.958037221 Hartree
78	RY*(9)C7	1133	0.000010662	2.751270701 Hartree
79	RY*(10)C7	1134	0.000019823	2.240942320 Hartree
80	RY*(1)O8	1135	0.001501987	1.864060896 Hartree
81	RY*(2)O8	1136	0.001008236	1.492646066 Hartree
82	RY*(3)O8	1137	0.000465618	2.389975775 Hartree
83	RY*(4)O8	1138	0.000229179	2.008663212 Hartree
84	RY*(5)O8	1139	0.000122671	2.451014627 Hartree
85	RY*(6)O8	1140	0.000034836	2.241330295 Hartree
86	RY*(7)O8	1141	0.000010446	3.157395357 Hartree
87	RY*(8)O8	1142	0.000003925	2.382364383 Hartree
88	RY*(9)O8	1143	0.000005346	2.280823320 Hartree
89	RY*(10)O8	1144	0.000004794	2.231587242 Hartree
90	RY*(1)O9	1145	0.001742903	1.750086213 Hartree
91	RY*(2)O9	1146	0.001053676	1.470320154 Hartree
92	RY*(3)O9	1147	0.000538377	2.630950757 Hartree
93	RY*(4)O9	1148	0.000162438	3.039329455 Hartree
94	RY*(5)O9	1149	0.000089708	1.380216288 Hartree
95	RY*(6)O9	1150	0.000031969	2.144272118 Hartree
96	RY*(7)O9	1151	0.000003709	2.327417050 Hartree
97	RY*(8)O9	1152	0.000007536	2.518294493 Hartree
98	RY*(9)O9	1153	0.000012541	3.168549381 Hartree
99	RY*(10)O9	1154	0.000000966	2.182162790 Hartree
100	RY*(1)H10	1155	0.001187101	0.782732368 Hartree
101	RY*(1)C11	1156	0.004997712	1.240720460 Hartree
102	RY*(2)C11	1157	0.003184783	1.053497204 Hartree
103	RY*(3)C11	1158	0.001147845	1.158493010 Hartree
104	RY*(4)C11	1159	0.000541785	1.688109182 Hartree
105	RY*(5)C11	1160	0.000169872	2.315811914 Hartree
106	RY*(6)C11	1161	0.000112525	2.313220360 Hartree
107	RY*(7)C11	1162	0.000103797	2.430189101 Hartree
108	RY*(8)C11	1163	0.000008589	2.263975515 Hartree
109	RY*(9)C11	1164	0.000003522	4.600231253 Hartree
110	RY*(10)C11	1165	0.000004274	2.375623526 Hartree
111	RY*(1)C12	1166	0.002453502	1.105759284 Hartree
112	RY*(2)C12	1167	0.001806069	1.122570219 Hartree
113	RY*(3)C12	1168	0.000350550	0.951168581 Hartree
114	RY*(4)C12	1169	0.000169507	1.713122181 Hartree
115	RY*(5)C12	1170	0.000010732	2.255988168 Hartree
116	RY*(6)C12	1171	0.000007945	2.189918494 Hartree
117	RY*(7)C12	1172	0.000004173	2.210605835 Hartree
118	RY*(8)C12	1173	0.000003371	2.243549726 Hartree
119	RY*(9)C12	1174	0.000000397	4.555120666 Hartree
120	RY*(10)C12	1175	0.000005540	2.290307121 Hartree
121	RY*(1)H13	1176	0.000639326	0.824093421 Hartree
122	RY*(1)H14	1177	0.000805541	0.874885033 Hartree
123	RY*(1)H15	1178	0.000928709	0.844633589 Hartree
124	RY*(1)H16	1179	0.001253562	0.857343999 Hartree
125	RY*(1)H17	1180	0.001805018	0.900941812 Hartree
126	RY*(1)C18	1181	0.003076385	1.081678213 Hartree
127	RY*(2)C18	1182	0.002460500	1.111124424 Hartree
128	RY*(3)C18	1183	0.000597687	1.197838578 Hartree
129	RY*(4)C18	1184	0.000252556	1.286108048 Hartree
130	RY*(5)C18	1185	0.000060096	2.317393843 Hartree
131	RY*(6)C18	1186	0.000005708	2.274302328 Hartree
132	RY*(7)C18	1187	0.000002209	4.595356880 Hartree
133	RY*(8)C18	1188	0.000011669	2.203583247 Hartree
134	RY*(9)C18	1189	0.000005378	2.257319078 Hartree
135	RY*(10)C18	1190	0.000010584	2.488546290 Hartree
136	RY*(1)H19	1191	0.000657401	0.866830735 Hartree
137	RY*(1)H20	1192	0.000892216	0.887241776 Hartree
138	RY*(1)H21	1193	0.001035815	0.863635900 Hartree
139	RY*(1)H22	1194	0.001900934	0.854833024 Hartree
140	BD*(1)C1-C2		0.019678748	0.620754663 Hartree
141	BD*(1)C1-C11		0.016939780	0.645803880 Hartree
142	BD*(1)C1-C18		0.014046980	0.635690609 Hartree
143	BD*(1)C1-H22		0.017448944	0.706703385 Hartree
144	BD*(1)C2-N3		0.019821556	0.513653694 Hartree
145	BD*(1)C2-C7		0.085369651	0.588295993 Hartree
146	BD*(1)C2-H10		0.012101117	0.732829069 Hartree
147	BD*(1)N3-H4		0.047661660	0.623530622 Hartree
148	BD*(1)N3-H5		0.004210455	0.693638089 Hartree
149	BD*(1)N3-H6		0.007635334	0.688211712 Hartree
150	BD*(1)C7-O8		0.047453909	0.822746782 Hartree
151	BD*(1)C7-O9		0.035802692	0.869054721 Hartree
152	BD*(2)C7-O9		0.303922371	0.193684658 Hartree
153	BD*(1)C11-C12		0.006091674	0.661865214 Hartree
154	BD*(1)C11-H16		0.010022254	0.719920372 Hartree
155	BD*(1)C11-H17		0.014035108	0.739079206 Hartree
156	BD*(1)C12-H13		0.003708221	0.726095673 Hartree
157	BD*(1)C12-H14		0.006219922	0.722975834 Hartree
158	BD*(1)C12-H15		0.006578245	0.715307333 Hartree
159	BD*(1)C18-H19		0.004523893	0.726812143 Hartree
160	BD*(1)C18-H20		0.006847187	0.711730023 Hartree
161	BD*(1)C18-H21		0.004354969	0.716099791 Hartree

Quote

UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.

WebMO Job Summary

350808: Isoleucine Zwitterion, 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

Quote