WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₆H₇NO₂
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-438.02358643 Hartree
Dipole Moment	3.7241 Debye
Server	default (2770066)
CPU time	59.7 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	4.6512817	0.15515005718
b	0.9903690	0.03303515394
c	0.8242040	0.02749248615

Molecular Orbitals

Display Range		- / 149
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.21956 Hartree
2	-	2	-19.12756 Hartree
3	-	2	-14.33472 Hartree
4	-	2	-10.31725 Hartree
5	-	2	-10.27215 Hartree
6	-	2	-10.23653 Hartree
7	-	2	-10.23113 Hartree
8	-	2	-10.21489 Hartree
9	-	2	-10.21317 Hartree
10	-	2	-1.11489 Hartree
11	-	2	-1.02529 Hartree
12	-	2	-0.90588 Hartree
13	-	2	-0.84055 Hartree
14	-	2	-0.77763 Hartree
15	-	2	-0.70313 Hartree
16	-	2	-0.65106 Hartree
17	-	2	-0.64096 Hartree
18	-	2	-0.54300 Hartree
19	-	2	-0.51708 Hartree
20	-	2	-0.51355 Hartree
21	-	2	-0.48328 Hartree
22	-	2	-0.46782 Hartree
23	-	2	-0.45255 Hartree
24	-	2	-0.43372 Hartree
25	-	2	-0.42569 Hartree
26	-	2	-0.40589 Hartree
27	-	2	-0.40587 Hartree
28	-	2	-0.36078 Hartree
29	-	2	-0.35771 Hartree
30	-	2	-0.32405 Hartree
31	-	2	-0.27322 Hartree
32	-	2	-0.25701 Hartree
33	-	2	-0.23593 Hartree
34	-	0	-0.06064 Hartree
35	-	0	0.00879 Hartree
36	-	0	0.06132 Hartree
37	-	0	0.09297 Hartree
38	-	0	0.10511 Hartree
39	-	0	0.11064 Hartree
40	-	0	0.13786 Hartree
41	-	0	0.13886 Hartree
42	-	0	0.15716 Hartree
43	-	0	0.17548 Hartree
44	-	0	0.18471 Hartree
45	-	0	0.20432 Hartree
46	-	0	0.21944 Hartree
47	-	0	0.27179 Hartree
48	-	0	0.29754 Hartree
49	-	0	0.30932 Hartree
50	-	0	0.38333 Hartree
51	-	0	0.42587 Hartree
52	-	0	0.43246 Hartree
53	-	0	0.48425 Hartree
54	-	0	0.49959 Hartree
55	-	0	0.53492 Hartree
56	-	0	0.54492 Hartree
57	-	0	0.54886 Hartree
58	-	0	0.58004 Hartree
59	-	0	0.58116 Hartree
60	-	0	0.59266 Hartree
61	-	0	0.62242 Hartree
62	-	0	0.62795 Hartree
63	-	0	0.63264 Hartree
64	-	0	0.65642 Hartree
65	-	0	0.67527 Hartree
66	-	0	0.71033 Hartree
67	-	0	0.71076 Hartree
68	-	0	0.72111 Hartree
69	-	0	0.78261 Hartree
70	-	0	0.80524 Hartree
71	-	0	0.81917 Hartree
72	-	0	0.82405 Hartree
73	-	0	0.86049 Hartree
74	-	0	0.88313 Hartree
75	-	0	0.89823 Hartree
76	-	0	0.90945 Hartree
77	-	0	0.91775 Hartree
78	-	0	0.92698 Hartree
79	-	0	0.94046 Hartree
80	-	0	0.97585 Hartree
81	-	0	0.99012 Hartree
82	-	0	0.99341 Hartree
83	-	0	1.05897 Hartree
84	-	0	1.06270 Hartree
85	-	0	1.07267 Hartree
86	-	0	1.11306 Hartree
87	-	0	1.15049 Hartree
88	-	0	1.21344 Hartree
89	-	0	1.22453 Hartree
90	-	0	1.24233 Hartree
91	-	0	1.31650 Hartree
92	-	0	1.35860 Hartree
93	-	0	1.40974 Hartree
94	-	0	1.43797 Hartree
95	-	0	1.45054 Hartree
96	-	0	1.46321 Hartree
97	-	0	1.50802 Hartree
98	-	0	1.52315 Hartree
99	-	0	1.55589 Hartree
100	-	0	1.61905 Hartree
101	-	0	1.66151 Hartree
102	-	0	1.71559 Hartree
103	-	0	1.73835 Hartree
104	-	0	1.76666 Hartree
105	-	0	1.79628 Hartree
106	-	0	1.80912 Hartree
107	-	0	1.82028 Hartree
108	-	0	1.85829 Hartree
109	-	0	1.90418 Hartree
110	-	0	1.93022 Hartree
111	-	0	1.97188 Hartree
112	-	0	1.98220 Hartree
113	-	0	2.01985 Hartree
114	-	0	2.05568 Hartree
115	-	0	2.07338 Hartree
116	-	0	2.08061 Hartree
117	-	0	2.12846 Hartree
118	-	0	2.14130 Hartree
119	-	0	2.17869 Hartree
120	-	0	2.23521 Hartree
121	-	0	2.24408 Hartree
122	-	0	2.30110 Hartree
123	-	0	2.33272 Hartree
124	-	0	2.34896 Hartree
125	-	0	2.35535 Hartree
126	-	0	2.37736 Hartree
127	-	0	2.47304 Hartree
128	-	0	2.57185 Hartree
129	-	0	2.60739 Hartree
130	-	0	2.63872 Hartree
131	-	0	2.65539 Hartree
132	-	0	2.66769 Hartree
133	-	0	2.72254 Hartree
134	-	0	2.78845 Hartree
135	-	0	2.79526 Hartree
136	-	0	2.81753 Hartree
137	-	0	2.93715 Hartree
138	-	0	2.99959 Hartree
139	-	0	3.19062 Hartree
140	-	0	3.36513 Hartree
141	-	0	3.76778 Hartree
142	-	0	3.99189 Hartree
143	-	0	4.06462 Hartree
144	-	0	4.14580 Hartree
145	-	0	4.23829 Hartree
146	-	0	4.25917 Hartree
147	-	0	4.37413 Hartree
148	-	0	4.54157 Hartree
149	-	0	4.63591 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.26952
2	C	-0.17427
3	C	-0.16821
4	C	-0.33590
5	C	0.75413
6	O	-0.49757
7	C	0.18568
8	H	0.21912
9	O	-0.56770
10	H	0.25886
11	H	0.24474
12	N	-0.88417
13	H	0.37667
14	H	0.37667
15	H	0.24074
16	H	0.24074

Natural Atomic Orbitals

Display Range		- / 149
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999297922	-10.108552616 Hartree
2	C1 Val(2S)	1.008687308	-0.245480647 Hartree
3	C1 Ryd(3S)	0.001631098	1.325034773 Hartree
4	C1 Ryd(4S)	0.000039463	4.245815764 Hartree
5	C1 Val(2p)	0.950028833	-0.087728740 Hartree
6	C1 Ryd(3p)	0.004216675	0.651855840 Hartree
7	C1 Val(2p)	1.047465053	-0.080686544 Hartree
8	C1 Ryd(3p)	0.003116841	0.562355500 Hartree
9	C1 Val(2p)	1.247704702	-0.110705384 Hartree
10	C1 Ryd(3p)	0.001948617	0.714732921 Hartree
11	C1 Ryd(3d)	0.001426516	2.133043620 Hartree
12	C1 Ryd(3d)	0.001203400	2.035029734 Hartree
13	C1 Ryd(3d)	0.000808062	1.995168527 Hartree
14	C1 Ryd(3d)	0.001144489	2.245683415 Hartree
15	C1 Ryd(3d)	0.000803850	2.115248269 Hartree
16	C2 Cor(1S)	1.998970862	-10.066991205 Hartree
17	C2 Val(2S)	0.907198093	-0.175348593 Hartree
18	C2 Ryd(3S)	0.000939706	0.997419347 Hartree
19	C2 Ryd(4S)	0.000058618	4.200585553 Hartree
20	C2 Val(2p)	1.085703548	-0.077360709 Hartree
21	C2 Ryd(3p)	0.003808238	0.906322178 Hartree
22	C2 Val(2p)	1.098750100	-0.079412196 Hartree
23	C2 Ryd(3p)	0.004678589	1.173126979 Hartree
24	C2 Val(2p)	1.069351449	-0.124279367 Hartree
25	C2 Ryd(3p)	0.001927262	0.680524795 Hartree
26	C2 Ryd(3d)	0.000744167	2.476738433 Hartree
27	C2 Ryd(3d)	0.000470692	1.901950830 Hartree
28	C2 Ryd(3d)	0.000806508	1.917459131 Hartree
29	C2 Ryd(3d)	0.000503982	2.402375844 Hartree
30	C2 Ryd(3d)	0.000358852	2.306975021 Hartree
31	C3 Cor(1S)	1.999047352	-10.081686268 Hartree
32	C3 Val(2S)	0.963278279	-0.197910733 Hartree
33	C3 Ryd(3S)	0.000736802	1.113920430 Hartree
34	C3 Ryd(4S)	0.000064230	4.034571687 Hartree
35	C3 Val(2p)	1.127399782	-0.074416503 Hartree
36	C3 Ryd(3p)	0.005155764	0.936344982 Hartree
37	C3 Val(2p)	1.139033081	-0.079005462 Hartree
38	C3 Ryd(3p)	0.004466943	0.889690967 Hartree
39	C3 Val(2p)	0.925329897	-0.132134513 Hartree
40	C3 Ryd(3p)	0.000656472	0.599260103 Hartree
41	C3 Ryd(3d)	0.000912464	2.360660609 Hartree
42	C3 Ryd(3d)	0.000413314	1.831300471 Hartree
43	C3 Ryd(3d)	0.000666995	1.867205131 Hartree
44	C3 Ryd(3d)	0.000603145	2.389705610 Hartree
45	C3 Ryd(3d)	0.000448482	2.266588964 Hartree
46	C4 Cor(1S)	1.998967866	-10.070630045 Hartree
47	C4 Val(2S)	0.999433078	-0.212174423 Hartree
48	C4 Ryd(3S)	0.001340319	1.050595606 Hartree
49	C4 Ryd(4S)	0.000060000	4.139527943 Hartree
50	C4 Val(2p)	1.191202315	-0.085997369 Hartree
51	C4 Ryd(3p)	0.004252196	1.093133274 Hartree
52	C4 Val(2p)	1.090878346	-0.068764324 Hartree
53	C4 Ryd(3p)	0.003722281	0.792038343 Hartree
54	C4 Val(2p)	1.042429294	-0.131046123 Hartree
55	C4 Ryd(3p)	0.000877553	0.607778962 Hartree
56	C4 Ryd(3d)	0.000932474	2.388691002 Hartree
57	C4 Ryd(3d)	0.000282766	1.784596025 Hartree
58	C4 Ryd(3d)	0.000472270	1.920873160 Hartree
59	C4 Ryd(3d)	0.000580556	2.387539740 Hartree
60	C4 Ryd(3d)	0.000469825	2.273246847 Hartree
61	C5 Cor(1S)	1.999248183	-10.201144677 Hartree
62	C5 Val(2S)	0.786138680	-0.156037075 Hartree
63	C5 Ryd(3S)	0.005454955	1.445639509 Hartree
64	C5 Ryd(4S)	0.000338138	3.173779239 Hartree
65	C5 Val(2p)	0.780692442	-0.027323327 Hartree
66	C5 Ryd(3p)	0.007032203	0.747817084 Hartree
67	C5 Val(2p)	0.803818808	0.009003116 Hartree
68	C5 Ryd(3p)	0.017915819	0.801595774 Hartree
69	C5 Val(2p)	0.834972707	-0.127973782 Hartree
70	C5 Ryd(3p)	0.000991066	0.585309906 Hartree
71	C5 Ryd(3d)	0.003734622	2.634345753 Hartree
72	C5 Ryd(3d)	0.000939942	1.915336177 Hartree
73	C5 Ryd(3d)	0.002189753	2.251533975 Hartree
74	C5 Ryd(3d)	0.001929483	2.549532488 Hartree
75	C5 Ryd(3d)	0.000470959	2.389902571 Hartree
76	O6 Cor(1S)	1.999723591	-19.013108445 Hartree
77	O6 Val(2S)	1.606089359	-0.898037815 Hartree
78	O6 Ryd(3S)	0.001438134	1.837858324 Hartree
79	O6 Ryd(4S)	0.000033309	3.871127973 Hartree
80	O6 Val(2p)	1.642764095	-0.350141646 Hartree
81	O6 Ryd(3p)	0.002604990	1.362198384 Hartree
82	O6 Val(2p)	1.530929012	-0.346740284 Hartree
83	O6 Ryd(3p)	0.001230343	1.391825870 Hartree
84	O6 Val(2p)	1.705850802	-0.335855660 Hartree
85	O6 Ryd(3p)	0.001179266	1.020339647 Hartree
86	O6 Ryd(3d)	0.001346443	2.337708010 Hartree
87	O6 Ryd(3d)	0.001072439	1.882940678 Hartree
88	O6 Ryd(3d)	0.001212581	1.931886526 Hartree
89	O6 Ryd(3d)	0.001351114	2.645601202 Hartree
90	O6 Ryd(3d)	0.000742973	2.255376362 Hartree
91	C7 Cor(1S)	1.998832328	-10.141077636 Hartree
92	C7 Val(2S)	0.917831379	-0.202226156 Hartree
93	C7 Ryd(3S)	0.001397570	1.000786626 Hartree
94	C7 Ryd(4S)	0.000161982	3.886958687 Hartree
95	C7 Val(2p)	1.165402820	-0.081700773 Hartree
96	C7 Ryd(3p)	0.003899855	0.950460931 Hartree
97	C7 Val(2p)	0.748845221	-0.030333568 Hartree
98	C7 Ryd(3p)	0.009178789	0.657514790 Hartree
99	C7 Val(2p)	0.961421792	-0.147136857 Hartree
100	C7 Ryd(3p)	0.000938904	0.561272917 Hartree
101	C7 Ryd(3d)	0.001396915	2.336726348 Hartree
102	C7 Ryd(3d)	0.000444459	1.788648861 Hartree
103	C7 Ryd(3d)	0.001820493	1.953130785 Hartree
104	C7 Ryd(3d)	0.002142643	2.396455147 Hartree
105	C7 Ryd(3d)	0.000606511	2.264346627 Hartree
106	H8 Val(1S)	0.778635052	0.052223246 Hartree
107	H8 Ryd(2S)	0.002246069	0.568434523 Hartree
108	O9 Cor(1S)	1.999794920	-18.861039888 Hartree
109	O9 Val(2S)	1.697313890	-0.875249724 Hartree
110	O9 Ryd(3S)	0.000904946	2.156088674 Hartree
111	O9 Ryd(4S)	0.000078821	3.516935735 Hartree
112	O9 Val(2p)	1.814024344	-0.241013478 Hartree
113	O9 Ryd(3p)	0.001635448	1.164009263 Hartree
114	O9 Val(2p)	1.585869249	-0.293084275 Hartree
115	O9 Ryd(3p)	0.000351411	1.348592753 Hartree
116	O9 Val(2p)	1.450478679	-0.231345828 Hartree
117	O9 Ryd(3p)	0.001056458	1.025155738 Hartree
118	O9 Ryd(3d)	0.005072964	2.043696203 Hartree
119	O9 Ryd(3d)	0.000052405	1.815718530 Hartree
120	O9 Ryd(3d)	0.004862008	1.874236994 Hartree
121	O9 Ryd(3d)	0.004768651	2.381692558 Hartree
122	O9 Ryd(3d)	0.001433472	2.032804709 Hartree
123	H10 Val(1S)	0.740105283	0.089198556 Hartree
124	H10 Ryd(2S)	0.001033623	0.564038537 Hartree
125	H11 Val(1S)	0.754212182	0.067775581 Hartree
126	H11 Ryd(2S)	0.001048011	0.550221425 Hartree
127	N12 Cor(1S)	1.999694581	-14.184941737 Hartree
128	N12 Val(2S)	1.419324959	-0.568111167 Hartree
129	N12 Ryd(3S)	0.000188997	1.358991537 Hartree
130	N12 Ryd(4S)	0.000013776	3.725787373 Hartree
131	N12 Val(2p)	1.255081277	-0.184439383 Hartree
132	N12 Ryd(3p)	0.002242706	0.806327192 Hartree
133	N12 Val(2p)	1.822696649	-0.236621752 Hartree
134	N12 Ryd(3p)	0.005652871	0.821830856 Hartree
135	N12 Val(2p)	1.372147154	-0.190462971 Hartree
136	N12 Ryd(3p)	0.001759126	0.880484796 Hartree
137	N12 Ryd(3d)	0.001314158	2.031596784 Hartree
138	N12 Ryd(3d)	0.000620428	2.150498247 Hartree
139	N12 Ryd(3d)	0.001535536	2.026915659 Hartree
140	N12 Ryd(3d)	0.001256639	2.147472821 Hartree
141	N12 Ryd(3d)	0.000645627	2.060962127 Hartree
142	H13 Val(1S)	0.621596196	0.118933888 Hartree
143	H13 Ryd(2S)	0.001737980	0.622900367 Hartree
144	H14 Val(1S)	0.621596196	0.118933888 Hartree
145	H14 Ryd(2S)	0.001737980	0.622900367 Hartree
146	H15 Val(1S)	0.757684254	0.068056008 Hartree
147	H15 Ryd(2S)	0.001572631	0.631514464 Hartree
148	H16 Val(1S)	0.757684254	0.068056008 Hartree
149	H16 Ryd(2S)	0.001572631	0.631514464 Hartree

Natural Hybrid Orbitals

Display Range		- / 149
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(28.55%)p2.50(71.39%)d0.00(0.05%)	0.969016823	-0.107273107 Hartree
2	BD(1)C2(C1) 2s(33.02%)p2.03(66.96%)d0.00(0.03%)	1.051373678	-0.132157034 Hartree
3	BD(1)C1(N12) 1s(24.50%)p3.08(75.39%)d0.00(0.11%)	0.825507032	-0.092039852 Hartree
4	BD(1)N12(C1) 12s(32.15%)p2.11(67.79%)d0.00(0.06%)	1.174198418	-0.281369078 Hartree
5	BD(1)C1(H15) 1s(23.50%)p3.25(76.43%)d0.00(0.07%)	1.233103910	-0.150243221 Hartree
6	BD(1)H15(C1) 15s(100.00%)	0.757673544	0.070250119 Hartree
7	BD(1)C1(H16) 1s(23.50%)p3.25(76.43%)d0.00(0.07%)	1.233103910	-0.150243221 Hartree
8	BD(1)H16(C1) 16s(100.00%)	0.757673544	0.070250119 Hartree
9	BD(1)C2(C3) 2s(32.37%)p2.09(67.59%)d0.00(0.04%)	1.009945816	-0.098154466 Hartree
10	BD(1)C3(C2) 3s(33.66%)p1.97(66.30%)d0.00(0.04%)	0.986554593	-0.091600054 Hartree
11	BD(1)C2(C7) 2s(34.59%)p1.89(65.37%)d0.00(0.04%)	1.032390589	-0.093338012 Hartree
12	BD(1)C7(C2) 7s(42.03%)p1.38(57.93%)d0.00(0.04%)	0.976027373	-0.059649733 Hartree
13	BD(2)C2(C7) 2s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.069845667	-0.124575734 Hartree
14	BD(2)C7(C2) 7s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.962034466	-0.147594456 Hartree
15	BD(1)C3(C4) 3s(36.97%)p1.70(62.99%)d0.00(0.04%)	1.005384477	-0.072991357 Hartree
16	BD(1)C4(C3) 4s(37.61%)p1.66(62.35%)d0.00(0.04%)	0.990502455	-0.059240480 Hartree
17	BD(2)C3(C4) 3s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.925732831	-0.131905217 Hartree
18	BD(2)C4(C3) 4s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.043094966	-0.131121048 Hartree
19	BD(1)C3(H11) 3s(29.32%)p2.41(70.63%)d0.00(0.05%)	1.241505603	-0.170287417 Hartree
20	BD(1)H11(C3) 11s(100.00%)	0.754208845	0.068898746 Hartree
21	BD(1)C4(C5) 4s(31.15%)p2.21(68.80%)d0.00(0.05%)	1.046600761	-0.129633167 Hartree
22	BD(1)C5(C4) 5s(41.20%)p1.43(58.74%)d0.00(0.06%)	0.995700605	-0.112042142 Hartree
23	BD(1)C4(H10) 4s(31.21%)p2.20(68.74%)d0.00(0.05%)	1.248324397	-0.159777011 Hartree
24	BD(1)H10(C4) 10s(100.00%)	0.740101481	0.090447988 Hartree
25	BD(1)C5(O6) 5s(24.18%)p3.12(75.54%)d0.01(0.29%)	0.680772355	-0.062379315 Hartree
26	BD(1)O6(C5) 6s(31.18%)p2.21(68.77%)d0.00(0.06%)	1.450494520	-0.519002047 Hartree
27	BD(1)C5(O9) 5s(34.46%)p1.90(65.44%)d0.00(0.10%)	0.700148218	0.037646895 Hartree
28	BD(1)O9(C5) 9s(41.82%)p1.38(57.79%)d0.01(0.39%)	1.308705983	-0.490951821 Hartree
29	BD(2)C5(O9) 5s(0.00%)p1.00(99.82%)d0.00(0.18%)	0.835161214	-0.125337685 Hartree
30	BD(2)O9(C5) 9s(0.00%)p1.00(99.67%)d0.00(0.33%)	1.455306365	-0.232652607 Hartree
31	BD(1)O6(C7) 6s(34.49%)p1.90(65.45%)d0.00(0.06%)	1.370242123	-0.524424057 Hartree
32	BD(1)C7(O6) 7s(25.22%)p2.95(74.52%)d0.01(0.26%)	0.641706609	-0.048231566 Hartree
33	BD(1)C7(H8) 7s(32.70%)p2.06(67.24%)d0.00(0.06%)	1.222374738	-0.174239022 Hartree
34	BD(1)H8(C7) 8s(100.00%)	0.778613720	0.055080106 Hartree
35	BD(1)N12(H13) 12s(24.38%)p3.10(75.53%)d0.00(0.09%)	1.377579928	-0.291341202 Hartree
36	BD(1)H13(N12) 13s(100.00%)	0.621587547	0.121332261 Hartree
37	BD(1)N12(H14) 12s(24.38%)p3.10(75.53%)d0.00(0.09%)	1.377579928	-0.291341202 Hartree
38	BD(1)H14(N12) 14s(100.00%)	0.621587547	0.121332261 Hartree
39	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999297020	-10.108502670 Hartree
40	CR(1)C2 s(100.00%)	1.998971393	-10.067483346 Hartree
41	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999051009	-10.081929071 Hartree
42	CR(1)C4 s(100.00%)p0.00(0.00%)	1.998971291	-10.071291497 Hartree
43	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999252940	-10.201361916 Hartree
44	CR(1)O6 s(100.00%)	1.999723496	-19.013867798 Hartree
45	CR(1)C7 s(100.00%)p0.00(0.00%)	1.998844486	-10.141524068 Hartree
46	CR(1)O9 s(100.00%)p0.00(0.00%)	1.999793058	-18.862395758 Hartree
47	CR(1)N12 s(100.00%)p0.00(0.00%)	1.999694931	-14.184862610 Hartree
48	LP(1)O6 s(34.31%)p1.91(65.63%)d0.00(0.07%)	1.962748157	-0.548176693 Hartree
49	LP(2)O6 s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.707780966	-0.336554311 Hartree
50	LP(1)O9 s(58.03%)p0.72(41.92%)d0.00(0.05%)	1.978217864	-0.671425064 Hartree
51	LP(2)O9 s(0.12%)p99.99(99.61%)d2.26(0.27%)	1.822024296	-0.244000072 Hartree
52	LP(1)N12 s(19.04%)p4.25(80.87%)d0.00(0.08%)	1.951599935	-0.308546975 Hartree
53	RY*(1)C1 s(0.92%)p91.03(83.69%)d16.74(15.39%)	0.004416535	0.890428454 Hartree
54	RY*(2)C1 s(0.00%)p1.00(71.84%)d0.39(28.16%)	0.001997253	1.194810377 Hartree
55	RY*(3)C1 s(0.47%)p99.99(94.53%)d10.56(4.99%)	0.001518648	0.662988980 Hartree
56	RY*(4)C1 s(3.31%)p4.46(14.75%)d24.77(81.94%)	0.000906188	1.938064972 Hartree
57	RY*(5)C1 s(0.00%)p1.00(0.67%)d99.99(99.33%)	0.000441839	1.908918884 Hartree
58	RY*(6)C1 s(85.31%)p0.00(0.41%)d0.17(14.27%)	0.000147794	1.530094186 Hartree
59	RY*(7)C1 s(0.00%)p1.00(27.58%)d2.63(72.42%)	0.000033982	1.637372398 Hartree
60	RY*(8)C1 s(98.91%)p0.00(0.48%)d0.01(0.60%)	0.000016342	4.154317365 Hartree
61	RY*(9)C1 s(10.49%)p0.59(6.23%)d7.94(83.28%)	0.000007569	2.046203941 Hartree
62	RY*(10)C1 s(0.54%)p0.31(0.16%)d99.99(99.30%)	0.000007984	2.035916943 Hartree
63	RY*(1)C2 s(2.72%)p34.20(93.13%)d1.52(4.15%)	0.004750785	1.229790013 Hartree
64	RY*(2)C2 s(0.58%)p99.99(97.03%)d4.12(2.39%)	0.003233496	0.988056146 Hartree
65	RY*(3)C2 s(0.00%)p1.00(82.39%)d0.21(17.61%)	0.002230026	0.895134799 Hartree
66	RY*(4)C2 s(93.46%)p0.03(3.20%)d0.04(3.34%)	0.000691128	1.036329274 Hartree
67	RY*(5)C2 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000391672	1.889447495 Hartree
68	RY*(6)C2 s(3.89%)p0.45(1.74%)d24.25(94.36%)	0.000201588	2.390643248 Hartree
69	RY*(7)C2 s(0.00%)p1.00(17.59%)d4.69(82.41%)	0.000088547	1.715648830 Hartree
70	RY*(8)C2 s(0.13%)p36.14(4.83%)d99.99(95.04%)	0.000086831	2.310166840 Hartree
71	RY*(9)C2 s(85.33%)p0.00(0.04%)d0.17(14.62%)	0.000053621	3.998121874 Hartree
72	RY*(10)C2 s(13.90%)p0.01(0.11%)d6.18(85.99%)	0.000015827	2.502456115 Hartree
73	RY*(1)C3 s(0.22%)p99.99(93.02%)d30.06(6.75%)	0.005347339	1.248032287 Hartree
74	RY*(2)C3 s(0.44%)p99.99(98.05%)d3.38(1.50%)	0.002780103	0.741954008 Hartree
75	RY*(3)C3 s(0.00%)p1.00(48.14%)d1.08(51.86%)	0.001219194	1.271398060 Hartree
76	RY*(4)C3 s(98.56%)p0.00(0.35%)d0.01(1.09%)	0.000331367	1.012656956 Hartree
77	RY*(5)C3 s(0.00%)p1.00(47.02%)d1.13(52.98%)	0.000100627	1.287988656 Hartree
78	RY*(6)C3 s(12.13%)p0.09(1.08%)d7.15(86.79%)	0.000096670	2.514792173 Hartree
79	RY*(7)C3 s(63.52%)p0.01(0.70%)d0.56(35.78%)	0.000036097	3.562453434 Hartree
80	RY*(8)C3 s(2.23%)p2.77(6.17%)d41.14(91.60%)	0.000037770	2.301360911 Hartree
81	RY*(9)C3 s(0.00%)p1.00(4.90%)d19.41(95.10%)	0.000014026	1.738149692 Hartree
82	RY*(10)C3 s(22.94%)p0.03(0.71%)d3.33(76.35%)	0.000021295	2.594022410 Hartree
83	RY*(1)C4 s(1.29%)p70.95(91.56%)d5.54(7.15%)	0.003789092	1.264679327 Hartree
84	RY*(2)C4 s(11.99%)p7.31(87.70%)d0.03(0.31%)	0.002805163	0.804961147 Hartree
85	RY*(3)C4 s(0.00%)p1.00(94.99%)d0.05(5.01%)	0.000700111	0.664132982 Hartree
86	RY*(4)C4 s(75.32%)p0.14(10.87%)d0.18(13.81%)	0.000681024	1.190937094 Hartree
87	RY*(5)C4 s(0.00%)p1.00(3.62%)d26.61(96.38%)	0.000250473	1.877659277 Hartree
88	RY*(6)C4 s(8.35%)p0.06(0.52%)d10.91(91.13%)	0.000064674	2.175353823 Hartree
89	RY*(7)C4 s(69.86%)p0.00(0.35%)d0.43(29.80%)	0.000040855	3.681901473 Hartree
90	RY*(8)C4 s(2.81%)p3.21(9.01%)d31.36(88.18%)	0.000046840	2.184150128 Hartree
91	RY*(9)C4 s(0.00%)p1.00(1.44%)d68.27(98.56%)	0.000016334	1.771530812 Hartree
92	RY*(10)C4 s(30.40%)p0.00(0.11%)d2.29(69.49%)	0.000012703	2.805165758 Hartree
93	RY*(1)C5 s(14.66%)p5.76(84.49%)d0.06(0.85%)	0.016608498	0.797685489 Hartree
94	RY*(2)C5 s(0.33%)p99.99(69.09%)d93.38(30.58%)	0.009515920	1.357867126 Hartree
95	RY*(3)C5 s(0.00%)p1.00(0.23%)d99.99(99.77%)	0.002960198	2.229513681 Hartree
96	RY*(4)C5 s(20.56%)p0.82(16.77%)d3.05(62.67%)	0.002495705	2.046098650 Hartree
97	RY*(5)C5 s(41.59%)p0.52(21.70%)d0.88(36.71%)	0.001804378	1.665122827 Hartree
98	RY*(6)C5 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.000754604	1.928462936 Hartree
99	RY*(7)C5 s(36.10%)p0.11(4.04%)d1.66(59.86%)	0.000352902	1.881385611 Hartree
100	RY*(8)C5 s(0.00%)p1.00(99.84%)d0.00(0.16%)	0.000217453	0.591567344 Hartree
101	RY*(9)C5 s(72.20%)p0.05(3.83%)d0.33(23.97%)	0.000110293	3.617615307 Hartree
102	RY*(10)C5 s(14.71%)p0.02(0.36%)d5.77(84.93%)	0.000012478	2.339471924 Hartree
103	RY*(1)O6 s(2.17%)p42.44(91.89%)d2.74(5.94%)	0.002940101	1.213368933 Hartree
104	RY*(2)O6 s(85.11%)p0.07(5.90%)d0.11(8.99%)	0.001356278	1.896595077 Hartree
105	RY*(3)O6 s(0.00%)p1.00(93.25%)d0.07(6.75%)	0.001223066	1.077766244 Hartree
106	RY*(4)O6 s(7.83%)p10.99(86.07%)d0.78(6.10%)	0.000612154	1.674530800 Hartree
107	RY*(5)O6 s(0.00%)p1.00(6.15%)d15.26(93.85%)	0.000280688	1.915588312 Hartree
108	RY*(6)O6 s(5.58%)p1.52(8.48%)d15.41(85.94%)	0.000078083	2.446463304 Hartree
109	RY*(7)O6 s(41.09%)p0.11(4.34%)d1.33(54.57%)	0.000034508	2.907638949 Hartree
110	RY*(8)O6 s(0.00%)p1.00(0.71%)d99.99(99.29%)	0.000030368	1.842510945 Hartree
111	RY*(9)O6 s(51.05%)p0.04(2.01%)d0.92(46.94%)	0.000008872	3.183753620 Hartree
112	RY*(10)O6 s(7.20%)p0.20(1.47%)d12.69(91.33%)	0.000015071	2.376787846 Hartree
113	RY*(1)C7 s(1.70%)p52.98(89.97%)d4.90(8.33%)	0.005731506	0.784192996 Hartree
114	RY*(2)C7 s(0.15%)p99.99(85.23%)d97.27(14.62%)	0.003823537	1.165334618 Hartree
115	RY*(3)C7 s(0.00%)p1.00(8.76%)d10.42(91.24%)	0.002112217	1.830407067 Hartree
116	RY*(4)C7 s(3.42%)p2.50(8.57%)d25.71(88.01%)	0.000629236	2.189645530 Hartree
117	RY*(5)C7 s(0.00%)p1.00(83.42%)d0.20(16.58%)	0.000455583	0.767543783 Hartree
118	RY*(6)C7 s(86.24%)p0.03(2.48%)d0.13(11.29%)	0.000412561	1.199997052 Hartree
119	RY*(7)C7 s(84.62%)p0.01(1.20%)d0.17(14.18%)	0.000101141	3.798596725 Hartree
120	RY*(8)C7 s(0.00%)p1.00(7.89%)d11.68(92.11%)	0.000023382	1.705559313 Hartree
121	RY*(9)C7 s(14.10%)p0.82(11.54%)d5.27(74.36%)	0.000030529	2.049369843 Hartree
122	RY*(10)C7 s(9.82%)p0.13(1.32%)d9.05(88.85%)	0.000014297	2.274418645 Hartree
123	RY*(1)H8 s(100.00%)	0.002267401	0.565577664 Hartree
124	RY*(1)O9 s(1.17%)p83.72(97.79%)d0.89(1.04%)	0.001562526	1.243405686 Hartree
125	RY*(2)O9 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.001112578	1.024480276 Hartree
126	RY*(3)O9 s(72.14%)p0.34(24.61%)d0.05(3.25%)	0.000620339	2.380995033 Hartree
127	RY*(4)O9 s(33.24%)p0.08(2.63%)d1.93(64.13%)	0.000189057	2.714973099 Hartree
128	RY*(5)O9 s(28.38%)p2.05(58.31%)d0.47(13.31%)	0.000091963	1.213676114 Hartree
129	RY*(6)O9 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000025331	1.817930609 Hartree
130	RY*(7)O9 s(5.20%)p0.48(2.47%)d17.77(92.33%)	0.000035186	2.094723773 Hartree
131	RY*(8)O9 s(0.00%)p1.00(0.32%)d99.99(99.68%)	0.000005276	1.874007157 Hartree
132	RY*(9)O9 s(55.68%)p0.26(14.57%)d0.53(29.75%)	0.000003681	3.033023609 Hartree
133	RY*(10)O9 s(4.23%)p0.07(0.29%)d22.58(95.49%)	0.000004163	1.961407930 Hartree
134	RY*(1)H10 s(100.00%)	0.001037425	0.562789105 Hartree
135	RY*(1)H11 s(100.00%)	0.001051347	0.549098261 Hartree
136	RY*(1)N12 s(2.97%)p30.25(89.74%)d2.46(7.30%)	0.002153824	0.872533213 Hartree
137	RY*(2)N12 s(0.00%)p1.00(72.15%)d0.39(27.85%)	0.001061343	1.292271402 Hartree
138	RY*(3)N12 s(67.82%)p0.34(22.73%)d0.14(9.45%)	0.000146984	1.267001406 Hartree
139	RY*(4)N12 s(20.99%)p3.72(78.15%)d0.04(0.87%)	0.000122603	0.979502551 Hartree
140	RY*(5)N12 s(98.78%)p0.01(1.22%)d0.00(0.00%)	0.000003011	3.717884124 Hartree
141	RY*(6)N12 s(7.02%)p0.79(5.52%)d12.46(87.46%)	0.000006265	1.900141816 Hartree
142	RY*(7)N12 s(0.00%)p1.00(27.85%)d2.59(72.15%)	0.000008512	1.745362954 Hartree
143	RY*(8)N12 s(0.00%)p1.00(0.14%)d99.99(99.86%)	0.000005673	2.015592763 Hartree
144	RY*(9)N12 s(2.25%)p0.98(2.22%)d42.39(95.53%)	0.000008737	2.170294903 Hartree
145	RY*(10)N12 s(0.23%)p2.48(0.57%)d99.99(99.20%)	0.000004392	2.043166318 Hartree
146	RY*(1)H13 s(100.00%)	0.001746630	0.620501994 Hartree
147	RY*(1)H14 s(100.00%)	0.001746630	0.620501994 Hartree
148	RY*(1)H15 s(100.00%)	0.001583340	0.629320353 Hartree
149	RY*(1)H16 s(100.00%)	0.001583340	0.629320353 Hartree

Natural Bond Orbitals

Display Range		- / 149
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	4538, 4539	1.978615649	-0.636532542 Hartree
2	BD(1)C1-N12	4540, 4541	1.995196137	-0.728930212 Hartree
3	BD(1)C1-H15	4542, 4543	1.972225021	-0.511925647 Hartree
4	BD(1)C1-H16	4544, 4545	1.972225021	-0.511925647 Hartree
5	BD(1)C2-C3	4546, 4547	1.972943578	-0.689718776 Hartree
6	BD(1)C2-C7	4548, 4549	1.984016343	-0.761266613 Hartree
7	BD(2)C2-C7	4550, 4551	1.826994556	-0.293187632 Hartree
8	BD(1)C3-C4	4552, 4553	1.982088296	-0.747985048 Hartree
9	BD(2)C3-C4	4554, 4555	1.817354722	-0.285370486 Hartree
10	BD(1)C3-H11	4556, 4557	1.981284258	-0.547194173 Hartree
11	BD(1)C4-C5	4558, 4559	1.985504508	-0.700511435 Hartree
12	BD(1)C4-H10	4560, 4561	1.976313564	-0.537739363 Hartree
13	BD(1)C5-O6	4562, 4563	1.989845590	-0.873990114 Hartree
14	BD(1)C5-O9	4564, 4565	1.996017056	-1.078939119 Hartree
15	BD(2)C5-O9	4566, 4567	1.983443978	-0.370881284 Hartree
16	BD(1)O6-C7	4568, 4569	1.990538437	-0.938657005 Hartree
17	BD(1)C7-H8	4570, 4571	1.980725938	-0.565831460 Hartree
18	BD(1)N12-H13	4572, 4573	1.990649503	-0.624053182 Hartree
19	BD(1)N12-H14	4574, 4575	1.990649504	-0.624053182 Hartree
20	CR(1)C1	4576	1.999297020	-10.108502670 Hartree
21	CR(1)C2	4577	1.998971393	-10.067483346 Hartree
22	CR(1)C3	4578	1.999051009	-10.081929071 Hartree
23	CR(1)C4	4579	1.998971291	-10.071291497 Hartree
24	CR(1)C5	4580	1.999252940	-10.201361916 Hartree
25	CR(1)O6	4581	1.999723496	-19.013867798 Hartree
26	CR(1)C7	4582	1.998844486	-10.141524068 Hartree
27	CR(1)O9	4583	1.999793057	-18.862395748 Hartree
28	CR(1)N12	4584	1.999694931	-14.184862610 Hartree
29	LP(1)O6	4585	1.962748157	-0.548176693 Hartree
30	LP(2)O6	4586	1.707780966	-0.336554311 Hartree
31	LP(1)O9	4587	1.978217863	-0.671425063 Hartree
32	LP(2)O9	4588	1.822024296	-0.244000072 Hartree
33	LP(1)N12	4589	1.951599935	-0.308546975 Hartree
34	RY*(1)C1	4590	0.004416535	0.890428454 Hartree
35	RY*(2)C1	4591	0.001997253	1.194810377 Hartree
36	RY*(3)C1	4592	0.001518648	0.662988980 Hartree
37	RY*(4)C1	4593	0.000906188	1.938064972 Hartree
38	RY*(5)C1	4594	0.000441839	1.908918884 Hartree
39	RY*(6)C1	4595	0.000147794	1.530094186 Hartree
40	RY*(7)C1	4596	0.000033982	1.637372398 Hartree
41	RY*(8)C1	4597	0.000016342	4.154317365 Hartree
42	RY*(9)C1	4598	0.000007569	2.046203941 Hartree
43	RY*(10)C1	4599	0.000007984	2.035916943 Hartree
44	RY*(1)C2	4600	0.004750785	1.229790013 Hartree
45	RY*(2)C2	4601	0.003233496	0.988056146 Hartree
46	RY*(3)C2	4602	0.002230026	0.895134799 Hartree
47	RY*(4)C2	4603	0.000691128	1.036329274 Hartree
48	RY*(5)C2	4604	0.000391672	1.889447495 Hartree
49	RY*(6)C2	4605	0.000201588	2.390643248 Hartree
50	RY*(7)C2	4606	0.000088547	1.715648830 Hartree
51	RY*(8)C2	4607	0.000086831	2.310166840 Hartree
52	RY*(9)C2	4608	0.000053621	3.998121874 Hartree
53	RY*(10)C2	4609	0.000015827	2.502456115 Hartree
54	RY*(1)C3	4610	0.005347339	1.248032287 Hartree
55	RY*(2)C3	4611	0.002780103	0.741954008 Hartree
56	RY*(3)C3	4612	0.001219194	1.271398060 Hartree
57	RY*(4)C3	4613	0.000331367	1.012656956 Hartree
58	RY*(5)C3	4614	0.000100627	1.287988656 Hartree
59	RY*(6)C3	4615	0.000096670	2.514792173 Hartree
60	RY*(7)C3	4616	0.000036097	3.562453434 Hartree
61	RY*(8)C3	4617	0.000037770	2.301360911 Hartree
62	RY*(9)C3	4618	0.000014026	1.738149692 Hartree
63	RY*(10)C3	4619	0.000021295	2.594022410 Hartree
64	RY*(1)C4	4620	0.003789092	1.264679327 Hartree
65	RY*(2)C4	4621	0.002805163	0.804961147 Hartree
66	RY*(3)C4	4622	0.000700111	0.664132982 Hartree
67	RY*(4)C4	4623	0.000681024	1.190937094 Hartree
68	RY*(5)C4	4624	0.000250473	1.877659277 Hartree
69	RY*(6)C4	4625	0.000064674	2.175353823 Hartree
70	RY*(7)C4	4626	0.000040855	3.681901473 Hartree
71	RY*(8)C4	4627	0.000046840	2.184150128 Hartree
72	RY*(9)C4	4628	0.000016334	1.771530812 Hartree
73	RY*(10)C4	4629	0.000012703	2.805165758 Hartree
74	RY*(1)C5	4630	0.016608498	0.797685489 Hartree
75	RY*(2)C5	4631	0.009515920	1.357867126 Hartree
76	RY*(3)C5	4632	0.002960198	2.229513681 Hartree
77	RY*(4)C5	4633	0.002495705	2.046098650 Hartree
78	RY*(5)C5	4634	0.001804378	1.665122827 Hartree
79	RY*(6)C5	4635	0.000754604	1.928462936 Hartree
80	RY*(7)C5	4636	0.000352902	1.881385611 Hartree
81	RY*(8)C5	4637	0.000217453	0.591567344 Hartree
82	RY*(9)C5	4638	0.000110293	3.617615307 Hartree
83	RY*(10)C5	4639	0.000012478	2.339471924 Hartree
84	RY*(1)O6	4640	0.002940101	1.213368933 Hartree
85	RY*(2)O6	4641	0.001356278	1.896595077 Hartree
86	RY*(3)O6	4642	0.001223066	1.077766244 Hartree
87	RY*(4)O6	4643	0.000612154	1.674530800 Hartree
88	RY*(5)O6	4644	0.000280688	1.915588312 Hartree
89	RY*(6)O6	4645	0.000078083	2.446463304 Hartree
90	RY*(7)O6	4646	0.000034508	2.907638949 Hartree
91	RY*(8)O6	4647	0.000030368	1.842510945 Hartree
92	RY*(9)O6	4648	0.000008872	3.183753620 Hartree
93	RY*(10)O6	4649	0.000015071	2.376787846 Hartree
94	RY*(1)C7	4650	0.005731506	0.784192996 Hartree
95	RY*(2)C7	4651	0.003823537	1.165334618 Hartree
96	RY*(3)C7	4652	0.002112217	1.830407067 Hartree
97	RY*(4)C7	4653	0.000629236	2.189645530 Hartree
98	RY*(5)C7	4654	0.000455583	0.767543783 Hartree
99	RY*(6)C7	4655	0.000412561	1.199997052 Hartree
100	RY*(7)C7	4656	0.000101141	3.798596725 Hartree
101	RY*(8)C7	4657	0.000023382	1.705559313 Hartree
102	RY*(9)C7	4658	0.000030529	2.049369843 Hartree
103	RY*(10)C7	4659	0.000014297	2.274418645 Hartree
104	RY*(1)H8	4660	0.002267401	0.565577664 Hartree
105	RY*(1)O9	4661	0.001562526	1.243405686 Hartree
106	RY*(2)O9	4662	0.001112578	1.024480276 Hartree
107	RY*(3)O9	4663	0.000620339	2.380995033 Hartree
108	RY*(4)O9	4664	0.000189057	2.714973099 Hartree
109	RY*(5)O9	4665	0.000091963	1.213676114 Hartree
110	RY*(6)O9	4666	0.000025331	1.817930609 Hartree
111	RY*(7)O9	4667	0.000035186	2.094723773 Hartree
112	RY*(8)O9	4668	0.000005276	1.874007157 Hartree
113	RY*(9)O9	4669	0.000003681	3.033023609 Hartree
114	RY*(10)O9	4670	0.000004163	1.961407930 Hartree
115	RY*(1)H10	4671	0.001037425	0.562789105 Hartree
116	RY*(1)H11	4672	0.001051347	0.549098261 Hartree
117	RY*(1)N12	4673	0.002153824	0.872533213 Hartree
118	RY*(2)N12	4674	0.001061343	1.292271402 Hartree
119	RY*(3)N12	4675	0.000146984	1.267001406 Hartree
120	RY*(4)N12	4676	0.000122603	0.979502551 Hartree
121	RY*(5)N12	4677	0.000003011	3.717884124 Hartree
122	RY*(6)N12	4678	0.000006265	1.900141816 Hartree
123	RY*(7)N12	4679	0.000008512	1.745362954 Hartree
124	RY*(8)N12	4680	0.000005673	2.015592763 Hartree
125	RY*(9)N12	4681	0.000008737	2.170294903 Hartree
126	RY*(10)N12	4682	0.000004392	2.043166318 Hartree
127	RY*(1)H13	4683	0.001746630	0.620501994 Hartree
128	RY*(1)H14	4684	0.001746630	0.620501994 Hartree
129	RY*(1)H15	4685	0.001583340	0.629320353 Hartree
130	RY*(1)H16	4686	0.001583340	0.629320353 Hartree
131	BD*(1)C1-C2		0.041774852	0.397102402 Hartree
132	BD*(1)C1-N12		0.004509312	0.355521282 Hartree
133	BD*(1)C1-H15		0.018552433	0.431932544 Hartree
134	BD*(1)C1-H16		0.018552433	0.431932544 Hartree
135	BD*(1)C2-C3		0.023556830	0.499964256 Hartree
136	BD*(1)C2-C7		0.024401618	0.608278868 Hartree
137	BD*(2)C2-C7		0.204885577	0.021017442 Hartree
138	BD*(1)C3-C4		0.013798635	0.615753211 Hartree
139	BD*(2)C3-C4		0.151473075	0.022344221 Hartree
140	BD*(1)C3-H11		0.014430190	0.445805502 Hartree
141	BD*(1)C4-C5		0.056796857	0.458836126 Hartree
142	BD*(1)C4-H10		0.012112315	0.468410340 Hartree
143	BD*(1)C5-O6		0.141421285	0.292608752 Hartree
144	BD*(1)C5-O9		0.012837145	0.625634193 Hartree
145	BD*(2)C5-O9		0.307023601	0.012890991 Hartree
146	BD*(1)O6-C7		0.021410295	0.366001382 Hartree
147	BD*(1)C7-H8		0.020262519	0.446672544 Hartree
148	BD*(1)N12-H13		0.008517971	0.454044241 Hartree
149	BD*(1)N12-H14		0.008517971	0.454044242 Hartree

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IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS.

WebMO Job Summary

610662: C6H7O2N, Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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