WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₆H₇N₂O₂(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-492.374489693 Hartree
Dipole Moment	17.6258 Debye
Server	short (2750751)
CPU time	82.5 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.6040872	0.12021940859
b	0.7247026	0.02417347671
c	0.6056016	0.02020069498

Molecular Orbitals

Display Range		- / 164
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.33683 Hartree
2	-	2	-19.29773 Hartree
3	-	2	-14.69724 Hartree
4	-	2	-14.68740 Hartree
5	-	2	-10.45983 Hartree
6	-	2	-10.43119 Hartree
7	-	2	-10.40487 Hartree
8	-	2	-10.40456 Hartree
9	-	2	-10.39464 Hartree
10	-	2	-10.39231 Hartree
11	-	2	-1.28237 Hartree
12	-	2	-1.21034 Hartree
13	-	2	-1.07210 Hartree
14	-	2	-1.04008 Hartree
15	-	2	-0.95854 Hartree
16	-	2	-0.93758 Hartree
17	-	2	-0.86254 Hartree
18	-	2	-0.82318 Hartree
19	-	2	-0.79146 Hartree
20	-	2	-0.77577 Hartree
21	-	2	-0.76797 Hartree
22	-	2	-0.72934 Hartree
23	-	2	-0.67337 Hartree
24	-	2	-0.64709 Hartree
25	-	2	-0.63417 Hartree
26	-	2	-0.61220 Hartree
27	-	2	-0.61110 Hartree
28	-	2	-0.59769 Hartree
29	-	2	-0.58672 Hartree
30	-	2	-0.54877 Hartree
31	-	2	-0.53922 Hartree
32	-	2	-0.45005 Hartree
33	-	2	-0.44002 Hartree
34	-	2	-0.43093 Hartree
35	-	2	-0.40111 Hartree
36	-	2	-0.39181 Hartree
37	-	0	-0.25501 Hartree
38	-	0	-0.20103 Hartree
39	-	0	-0.19221 Hartree
40	-	0	-0.18313 Hartree
41	-	0	-0.13624 Hartree
42	-	0	-0.11811 Hartree
43	-	0	-0.10737 Hartree
44	-	0	-0.08412 Hartree
45	-	0	-0.03550 Hartree
46	-	0	-0.02456 Hartree
47	-	0	-0.01978 Hartree
48	-	0	0.01170 Hartree
49	-	0	0.02560 Hartree
50	-	0	0.02821 Hartree
51	-	0	0.08958 Hartree
52	-	0	0.10497 Hartree
53	-	0	0.11954 Hartree
54	-	0	0.13978 Hartree
55	-	0	0.17908 Hartree
56	-	0	0.30165 Hartree
57	-	0	0.31974 Hartree
58	-	0	0.32833 Hartree
59	-	0	0.33267 Hartree
60	-	0	0.35072 Hartree
61	-	0	0.36006 Hartree
62	-	0	0.38530 Hartree
63	-	0	0.39293 Hartree
64	-	0	0.40530 Hartree
65	-	0	0.41527 Hartree
66	-	0	0.42009 Hartree
67	-	0	0.44671 Hartree
68	-	0	0.46525 Hartree
69	-	0	0.47357 Hartree
70	-	0	0.49813 Hartree
71	-	0	0.53985 Hartree
72	-	0	0.55323 Hartree
73	-	0	0.56626 Hartree
74	-	0	0.57539 Hartree
75	-	0	0.58162 Hartree
76	-	0	0.59076 Hartree
77	-	0	0.61577 Hartree
78	-	0	0.64315 Hartree
79	-	0	0.65184 Hartree
80	-	0	0.65287 Hartree
81	-	0	0.67320 Hartree
82	-	0	0.70292 Hartree
83	-	0	0.70486 Hartree
84	-	0	0.73295 Hartree
85	-	0	0.77591 Hartree
86	-	0	0.79209 Hartree
87	-	0	0.80435 Hartree
88	-	0	0.82151 Hartree
89	-	0	0.84170 Hartree
90	-	0	0.87267 Hartree
91	-	0	0.87812 Hartree
92	-	0	0.91903 Hartree
93	-	0	0.93943 Hartree
94	-	0	0.94941 Hartree
95	-	0	0.97631 Hartree
96	-	0	1.01539 Hartree
97	-	0	1.04680 Hartree
98	-	0	1.05388 Hartree
99	-	0	1.11451 Hartree
100	-	0	1.15503 Hartree
101	-	0	1.17121 Hartree
102	-	0	1.24093 Hartree
103	-	0	1.24754 Hartree
104	-	0	1.24948 Hartree
105	-	0	1.25921 Hartree
106	-	0	1.28921 Hartree
107	-	0	1.30509 Hartree
108	-	0	1.31380 Hartree
109	-	0	1.37860 Hartree
110	-	0	1.43483 Hartree
111	-	0	1.50573 Hartree
112	-	0	1.55243 Hartree
113	-	0	1.55835 Hartree
114	-	0	1.57954 Hartree
115	-	0	1.60360 Hartree
116	-	0	1.61515 Hartree
117	-	0	1.63591 Hartree
118	-	0	1.65375 Hartree
119	-	0	1.70529 Hartree
120	-	0	1.72137 Hartree
121	-	0	1.75021 Hartree
122	-	0	1.75627 Hartree
123	-	0	1.77113 Hartree
124	-	0	1.79471 Hartree
125	-	0	1.80965 Hartree
126	-	0	1.82790 Hartree
127	-	0	1.88622 Hartree
128	-	0	1.90502 Hartree
129	-	0	1.94367 Hartree
130	-	0	1.95562 Hartree
131	-	0	1.98876 Hartree
132	-	0	1.99060 Hartree
133	-	0	2.05953 Hartree
134	-	0	2.07663 Hartree
135	-	0	2.07946 Hartree
136	-	0	2.11738 Hartree
137	-	0	2.11953 Hartree
138	-	0	2.18100 Hartree
139	-	0	2.23364 Hartree
140	-	0	2.24713 Hartree
141	-	0	2.36023 Hartree
142	-	0	2.38040 Hartree
143	-	0	2.40612 Hartree
144	-	0	2.43249 Hartree
145	-	0	2.43961 Hartree
146	-	0	2.52343 Hartree
147	-	0	2.58374 Hartree
148	-	0	2.60564 Hartree
149	-	0	2.61747 Hartree
150	-	0	2.72399 Hartree
151	-	0	2.76499 Hartree
152	-	0	2.79832 Hartree
153	-	0	2.94816 Hartree
154	-	0	3.13304 Hartree
155	-	0	3.42621 Hartree
156	-	0	3.53364 Hartree
157	-	0	3.65464 Hartree
158	-	0	3.73661 Hartree
159	-	0	3.86247 Hartree
160	-	0	3.91020 Hartree
161	-	0	3.93929 Hartree
162	-	0	4.12601 Hartree
163	-	0	4.17451 Hartree
164	-	0	4.48019 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	-0.82632
2	C	0.10320
3	C	-0.23944
4	C	-0.17961
5	C	0.11578
6	C	-0.16872
7	C	-0.23656
8	H	0.26584
9	H	0.30670
10	N	0.39064
11	O	-0.25398
12	O	-0.35266
13	H	0.30001
14	H	0.26899
15	H	0.49990
16	H	0.50312
17	H	0.50312

Natural Atomic Orbitals

Display Range		- / 164
Orbital	Description	Occupancy	Energy	Actions
1	N1 Cor(1S)	1.999609621	-14.550312866 Hartree
2	N1 Val(2S)	1.416833097	-0.936348328 Hartree
3	N1 Ryd(3S)	0.000067763	1.370451747 Hartree
4	N1 Ryd(4S)	0.000006287	3.369144641 Hartree
5	N1 Val(2p)	1.506016290	-0.563461106 Hartree
6	N1 Ryd(3p)	0.001591198	0.634366809 Hartree
7	N1 Val(2p)	1.394873023	-0.540134075 Hartree
8	N1 Ryd(3p)	0.001184355	0.482311146 Hartree
9	N1 Val(2p)	1.502442125	-0.561733531 Hartree
10	N1 Ryd(3p)	0.000064217	0.561221439 Hartree
11	N1 Ryd(3d)	0.000664277	1.747851003 Hartree
12	N1 Ryd(3d)	0.000668036	1.759216199 Hartree
13	N1 Ryd(3d)	0.001047847	1.577025886 Hartree
14	N1 Ryd(3d)	0.000628831	1.979703160 Hartree
15	N1 Ryd(3d)	0.000625124	1.869828054 Hartree
16	C2 Cor(1S)	1.998861722	-10.329743976 Hartree
17	C2 Val(2S)	0.882321985	-0.401734493 Hartree
18	C2 Ryd(3S)	0.000820406	0.788314174 Hartree
19	C2 Ryd(4S)	0.000051701	3.953270661 Hartree
20	C2 Val(2p)	1.110572384	-0.283028503 Hartree
21	C2 Ryd(3p)	0.004428940	0.640305493 Hartree
22	C2 Val(2p)	0.775676878	-0.267814469 Hartree
23	C2 Ryd(3p)	0.003772947	0.861790453 Hartree
24	C2 Val(2p)	1.114220003	-0.340600246 Hartree
25	C2 Ryd(3p)	0.002425937	0.448664594 Hartree
26	C2 Ryd(3d)	0.000655760	2.183450860 Hartree
27	C2 Ryd(3d)	0.000795148	1.681850727 Hartree
28	C2 Ryd(3d)	0.000344544	1.669876079 Hartree
29	C2 Ryd(3d)	0.001393395	2.137411318 Hartree
30	C2 Ryd(3d)	0.000460135	2.050978865 Hartree
31	C3 Cor(1S)	1.999049968	-10.263905615 Hartree
32	C3 Val(2S)	0.977097409	-0.389967524 Hartree
33	C3 Ryd(3S)	0.000705970	0.943295235 Hartree
34	C3 Ryd(4S)	0.000032290	3.895042523 Hartree
35	C3 Val(2p)	1.153417177	-0.257741825 Hartree
36	C3 Ryd(3p)	0.004177701	0.826810571 Hartree
37	C3 Val(2p)	1.100309678	-0.252778769 Hartree
38	C3 Ryd(3p)	0.004476925	0.622035931 Hartree
39	C3 Val(2p)	0.996769885	-0.305216979 Hartree
40	C3 Ryd(3p)	0.000658731	0.438802661 Hartree
41	C3 Ryd(3d)	0.000885808	2.144314235 Hartree
42	C3 Ryd(3d)	0.000382720	1.635232631 Hartree
43	C3 Ryd(3d)	0.000461860	1.686386179 Hartree
44	C3 Ryd(3d)	0.000535397	2.182227006 Hartree
45	C3 Ryd(3d)	0.000478375	2.089704400 Hartree
46	C4 Cor(1S)	1.999047260	-10.253762955 Hartree
47	C4 Val(2S)	0.986034899	-0.378287860 Hartree
48	C4 Ryd(3S)	0.000761002	0.965135926 Hartree
49	C4 Ryd(4S)	0.000032493	3.920698559 Hartree
50	C4 Val(2p)	1.184138545	-0.245510373 Hartree
51	C4 Ryd(3p)	0.005187954	0.831988386 Hartree
52	C4 Val(2p)	1.073734177	-0.231659446 Hartree
53	C4 Ryd(3p)	0.004847221	0.675023782 Hartree
54	C4 Val(2p)	0.922607239	-0.287381423 Hartree
55	C4 Ryd(3p)	0.000449681	0.455077114 Hartree
56	C4 Ryd(3d)	0.000807237	2.179424801 Hartree
57	C4 Ryd(3d)	0.000422679	1.647132911 Hartree
58	C4 Ryd(3d)	0.000458496	1.699609401 Hartree
59	C4 Ryd(3d)	0.000614209	2.207482747 Hartree
60	C4 Ryd(3d)	0.000464979	2.106254403 Hartree
61	C5 Cor(1S)	1.998761943	-10.301811739 Hartree
62	C5 Val(2S)	0.904809741	-0.370525748 Hartree
63	C5 Ryd(3S)	0.000894140	0.812710407 Hartree
64	C5 Ryd(4S)	0.000051727	3.990002875 Hartree
65	C5 Val(2p)	1.086425644	-0.242662289 Hartree
66	C5 Ryd(3p)	0.006925628	0.880107350 Hartree
67	C5 Val(2p)	0.861011913	-0.239307862 Hartree
68	C5 Ryd(3p)	0.005642282	0.811135392 Hartree
69	C5 Val(2p)	1.015433777	-0.300832466 Hartree
70	C5 Ryd(3p)	0.000458932	0.501484679 Hartree
71	C5 Ryd(3d)	0.000725977	2.277025596 Hartree
72	C5 Ryd(3d)	0.000582963	1.713637326 Hartree
73	C5 Ryd(3d)	0.000554336	1.691679808 Hartree
74	C5 Ryd(3d)	0.001456709	2.188516914 Hartree
75	C5 Ryd(3d)	0.000489048	2.125913054 Hartree
76	C6 Cor(1S)	1.999053080	-10.251250959 Hartree
77	C6 Val(2S)	0.987960914	-0.376653117 Hartree
78	C6 Ryd(3S)	0.000792281	0.964859772 Hartree
79	C6 Ryd(4S)	0.000032581	3.921845200 Hartree
80	C6 Val(2p)	1.187200187	-0.243222360 Hartree
81	C6 Ryd(3p)	0.005385143	0.836965665 Hartree
82	C6 Val(2p)	1.070817889	-0.227385115 Hartree
83	C6 Ryd(3p)	0.004956856	0.678768359 Hartree
84	C6 Val(2p)	0.909385985	-0.284020749 Hartree
85	C6 Ryd(3p)	0.000371575	0.457243315 Hartree
86	C6 Ryd(3d)	0.000786505	2.179014735 Hartree
87	C6 Ryd(3d)	0.000426324	1.648931252 Hartree
88	C6 Ryd(3d)	0.000456216	1.701570445 Hartree
89	C6 Ryd(3d)	0.000628604	2.208188889 Hartree
90	C6 Ryd(3d)	0.000462496	2.105600322 Hartree
91	C7 Cor(1S)	1.999054089	-10.264161843 Hartree
92	C7 Val(2S)	0.978262189	-0.390354788 Hartree
93	C7 Ryd(3S)	0.000667665	0.944496413 Hartree
94	C7 Ryd(4S)	0.000035066	3.893264076 Hartree
95	C7 Val(2p)	1.149216926	-0.256836255 Hartree
96	C7 Ryd(3p)	0.004171273	0.828754188 Hartree
97	C7 Val(2p)	1.102944088	-0.253423196 Hartree
98	C7 Ryd(3p)	0.004298486	0.630825379 Hartree
99	C7 Val(2p)	0.994525579	-0.304655257 Hartree
100	C7 Ryd(3p)	0.000625986	0.434959092 Hartree
101	C7 Ryd(3d)	0.000894778	2.149659415 Hartree
102	C7 Ryd(3d)	0.000382707	1.634046247 Hartree
103	C7 Ryd(3d)	0.000469472	1.686534242 Hartree
104	C7 Ryd(3d)	0.000536292	2.177663374 Hartree
105	C7 Ryd(3d)	0.000478509	2.089435345 Hartree
106	H8 Val(1S)	0.733476904	-0.090678143 Hartree
107	H8 Ryd(2S)	0.000683585	0.397034239 Hartree
108	H9 Val(1S)	0.691676132	-0.034240633 Hartree
109	H9 Ryd(2S)	0.001619904	0.443945448 Hartree
110	N10 Cor(1S)	1.999498889	-14.568220414 Hartree
111	N10 Val(2S)	1.224004670	-0.731867814 Hartree
112	N10 Ryd(3S)	0.003324710	1.197694161 Hartree
113	N10 Ryd(4S)	0.000174980	3.560674119 Hartree
114	N10 Val(2p)	1.011567644	-0.387943513 Hartree
115	N10 Ryd(3p)	0.013020487	0.993750247 Hartree
116	N10 Val(2p)	1.149007209	-0.401933758 Hartree
117	N10 Ryd(3p)	0.009201846	0.808033598 Hartree
118	N10 Val(2p)	1.185690038	-0.429717285 Hartree
119	N10 Ryd(3p)	0.001338502	0.616921468 Hartree
120	N10 Ryd(3d)	0.003002582	2.263507641 Hartree
121	N10 Ryd(3d)	0.003975847	1.773265604 Hartree
122	N10 Ryd(3d)	0.000701323	1.697431559 Hartree
123	N10 Ryd(3d)	0.004301569	2.217035184 Hartree
124	N10 Ryd(3d)	0.000554670	2.133357966 Hartree
125	O11 Cor(1S)	1.999839421	-19.127177657 Hartree
126	O11 Val(2S)	1.764432806	-1.050921107 Hartree
127	O11 Ryd(3S)	0.002458929	1.297968040 Hartree
128	O11 Ryd(4S)	0.000084431	3.153218580 Hartree
129	O11 Val(2p)	1.406938581	-0.404078333 Hartree
130	O11 Ryd(3p)	0.001134901	0.939971513 Hartree
131	O11 Val(2p)	1.715821696	-0.418122273 Hartree
132	O11 Ryd(3p)	0.001998520	0.942491368 Hartree
133	O11 Val(2p)	1.352790933	-0.405317144 Hartree
134	O11 Ryd(3p)	0.001571164	0.830284120 Hartree
135	O11 Ryd(3d)	0.001429242	2.408881316 Hartree
136	O11 Ryd(3d)	0.002004276	1.866951975 Hartree
137	O11 Ryd(3d)	0.001079571	1.730072844 Hartree
138	O11 Ryd(3d)	0.002006441	2.208518970 Hartree
139	O11 Ryd(3d)	0.000394013	1.945470963 Hartree
140	O12 Cor(1S)	1.999944493	-19.137746859 Hartree
141	O12 Val(2S)	1.888300312	-1.048040979 Hartree
142	O12 Ryd(3S)	0.002499194	1.236037774 Hartree
143	O12 Ryd(4S)	0.000039795	3.281010798 Hartree
144	O12 Val(2p)	1.276722806	-0.345903502 Hartree
145	O12 Ryd(3p)	0.000759012	0.926777239 Hartree
146	O12 Val(2p)	1.694171330	-0.370621189 Hartree
147	O12 Ryd(3p)	0.000841184	0.949356144 Hartree
148	O12 Val(2p)	1.484784011	-0.367392780 Hartree
149	O12 Ryd(3p)	0.000655876	0.857806727 Hartree
150	O12 Ryd(3d)	0.001230932	2.294187196 Hartree
151	O12 Ryd(3d)	0.000855901	1.816786674 Hartree
152	O12 Ryd(3d)	0.000497032	1.747506887 Hartree
153	O12 Ryd(3d)	0.000980753	2.116605051 Hartree
154	O12 Ryd(3d)	0.000373760	1.911674001 Hartree
155	H13 Val(1S)	0.698608205	-0.043379700 Hartree
156	H13 Ryd(2S)	0.001379478	0.434595783 Hartree
157	H14 Val(1S)	0.730305187	-0.088541258 Hartree
158	H14 Ryd(2S)	0.000708322	0.384917594 Hartree
159	H15 Val(1S)	0.499116000	-0.149461724 Hartree
160	H15 Ryd(2S)	0.000981610	0.377637445 Hartree
161	H16 Val(1S)	0.496013712	-0.145779588 Hartree
162	H16 Ryd(2S)	0.000867265	0.364213392 Hartree
163	H17 Val(1S)	0.496013712	-0.145779588 Hartree
164	H17 Ryd(2S)	0.000867265	0.364213392 Hartree

Natural Hybrid Orbitals

Display Range		- / 164
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)N1(C2) 1s(30.10%)p2.32(69.87%)d0.00(0.03%)	1.317565726	-0.622408047 Hartree
2	BD(1)C2(N1) 2s(23.47%)p3.25(76.39%)d0.01(0.14%)	0.708381499	-0.329847472 Hartree
3	BD(1)N1(H15) 1s(23.51%)p3.25(76.44%)d0.00(0.05%)	1.500647727	-0.657750263 Hartree
4	BD(1)H15(N1) 15s(100.00%)	0.499109790	-0.147348081 Hartree
5	BD(1)N1(H16) 1s(23.16%)p3.31(76.79%)d0.00(0.05%)	1.502829591	-0.656762301 Hartree
6	BD(1)H16(N1) 16s(100.00%)	0.496005974	-0.143398868 Hartree
7	BD(1)N1(H17) 1s(23.16%)p3.31(76.79%)d0.00(0.05%)	1.502829591	-0.656762301 Hartree
8	BD(1)H17(N1) 17s(100.00%)	0.496005974	-0.143398868 Hartree
9	BD(1)C2(C3) 2s(38.19%)p1.62(61.78%)d0.00(0.04%)	1.031183693	-0.305745323 Hartree
10	BD(1)C3(C2) 3s(33.43%)p1.99(66.52%)d0.00(0.05%)	0.969172204	-0.268521024 Hartree
11	BD(1)C2(C7) 2s(38.28%)p1.61(61.69%)d0.00(0.03%)	1.031680918	-0.304209492 Hartree
12	BD(1)C7(C2) 7s(33.42%)p1.99(66.54%)d0.00(0.05%)	0.968707154	-0.268014592 Hartree
13	BD(2)C2(C7) 2s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.114514646	-0.341717299 Hartree
14	BD(2)C7(C2) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.994627811	-0.303185506 Hartree
15	BD(1)C3(C4) 3s(35.81%)p1.79(64.15%)d0.00(0.04%)	1.005790146	-0.268166521 Hartree
16	BD(1)C4(C3) 4s(34.56%)p1.89(65.39%)d0.00(0.04%)	0.975528176	-0.251420380 Hartree
17	BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.997015830	-0.305251556 Hartree
18	BD(2)C4(C3) 4s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.922898004	-0.286177885 Hartree
19	BD(1)C3(H14) 3s(30.72%)p2.25(69.23%)d0.00(0.05%)	1.259895472	-0.347630425 Hartree
20	BD(1)H14(C3) 14s(100.00%)	0.730303782	-0.087800860 Hartree
21	BD(1)C4(C5) 4s(33.78%)p1.96(66.17%)d0.00(0.05%)	0.981649884	-0.253624587 Hartree
22	BD(1)C5(C4) 5s(37.56%)p1.66(62.40%)d0.00(0.04%)	1.016705939	-0.272840143 Hartree
23	BD(1)C4(H13) 4s(31.62%)p2.16(68.33%)d0.00(0.05%)	1.290645368	-0.334606989 Hartree
24	BD(1)H13(C4) 13s(100.00%)	0.698601905	-0.041743386 Hartree
25	BD(1)C5(C6) 5s(37.40%)p1.67(62.57%)d0.00(0.04%)	1.019063705	-0.271794107 Hartree
26	BD(1)C6(C5) 6s(33.80%)p1.96(66.15%)d0.00(0.05%)	0.979881394	-0.250546928 Hartree
27	BD(2)C5(C6) 5s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.015466025	-0.300909716 Hartree
28	BD(2)C6(C5) 6s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.909675034	-0.282587981 Hartree
29	BD(1)C5(N10) 5s(24.94%)p3.00(74.93%)d0.01(0.13%)	0.818858762	-0.297179659 Hartree
30	BD(1)N10(C5) 10s(38.00%)p1.63(61.94%)d0.00(0.06%)	1.260052163	-0.546764276 Hartree
31	BD(1)C6(C7) 6s(34.35%)p1.91(65.60%)d0.00(0.04%)	0.973012312	-0.248538847 Hartree
32	BD(1)C7(C6) 7s(35.83%)p1.79(64.13%)d0.00(0.04%)	1.009363752	-0.268848209 Hartree
33	BD(1)C6(H9) 6s(31.82%)p2.14(68.14%)d0.00(0.05%)	1.297135284	-0.332174500 Hartree
34	BD(1)H9(C6) 9s(100.00%)	0.691667944	-0.032361911 Hartree
35	BD(1)C7(H8) 7s(30.70%)p2.26(69.25%)d0.00(0.05%)	1.256445175	-0.347598923 Hartree
36	BD(1)H8(C7) 8s(100.00%)	0.733475428	-0.089919946 Hartree
37	BD(1)N10(O11) 10s(32.53%)p2.07(67.34%)d0.00(0.13%)	0.979020219	-0.449440595 Hartree
38	BD(1)O11(N10) 11s(23.36%)p3.27(76.49%)d0.01(0.15%)	1.047853348	-0.484747653 Hartree
39	BD(2)N10(O11) 10s(0.00%)p1.00(99.75%)d0.00(0.25%)	1.185099176	-0.425823832 Hartree
40	BD(2)O11(N10) 11s(0.00%)p1.00(99.74%)d0.00(0.26%)	1.355365157	-0.403711461 Hartree
41	BD(1)N10(O12) 10s(29.31%)p2.41(70.62%)d0.00(0.07%)	1.155291095	-0.514130498 Hartree
42	BD(1)O12(N10) 12s(9.58%)p9.42(90.25%)d0.02(0.17%)	0.931742085	-0.369278187 Hartree
43	CR(1)N1 s(100.00%)p0.00(0.00%)	1.999610226	-14.550428612 Hartree
44	CR(1)C2 s(100.00%)	1.998861888	-10.330102949 Hartree
45	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999051939	-10.264310866 Hartree
46	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999049315	-10.254111765 Hartree
47	CR(1)C5 s(100.00%)	1.998760363	-10.302285475 Hartree
48	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999055071	-10.251596386 Hartree
49	CR(1)C7 s(100.00%)p0.00(0.00%)	1.999056033	-10.264592788 Hartree
50	CR(1)N10 s(100.00%)p0.00(0.00%)	1.999501121	-14.568188986 Hartree
51	CR(1)O11 s(100.00%)p0.00(0.00%)	1.999838367	-19.128186236 Hartree
52	CR(1)O12 s(100.00%)	1.999944278	-19.138170780 Hartree
53	LP(1)O11 s(76.66%)p0.30(23.33%)d0.00(0.00%)	1.981272172	-0.948375003 Hartree
54	LP(2)O11 s(0.13%)p99.99(99.76%)d0.76(0.10%)	1.864179460	-0.426424502 Hartree
55	LP(1)O12 s(90.57%)p0.10(9.43%)d0.00(0.00%)	1.987709591	-1.000031996 Hartree
56	LP(2)O12 s(0.02%)p99.99(99.94%)d2.37(0.04%)	1.943667689	-0.384912763 Hartree
57	LP(3)O12 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.486096050	-0.367677078 Hartree
58	RY*(1)N1 s(0.01%)p1.00(82.98%)d0.21(17.02%)	0.001785728	0.827009374 Hartree
59	RY*(2)N1 s(0.00%)p1.00(3.93%)d24.46(96.07%)	0.000763345	1.614497339 Hartree
60	RY*(3)N1 s(20.26%)p3.80(76.93%)d0.14(2.81%)	0.000172037	0.707909444 Hartree
61	RY*(4)N1 s(0.00%)p1.00(70.22%)d0.42(29.78%)	0.000043957	0.786462060 Hartree
62	RY*(5)N1 s(7.69%)p0.02(0.15%)d11.98(92.16%)	0.000025273	2.069355495 Hartree
63	RY*(6)N1 s(64.57%)p0.35(22.57%)d0.20(12.86%)	0.000021868	1.406625885 Hartree
64	RY*(7)N1 s(0.00%)p1.00(25.92%)d2.86(74.08%)	0.000005801	1.492798352 Hartree
65	RY*(8)N1 s(0.40%)p42.95(17.00%)d99.99(82.60%)	0.000013896	1.582027875 Hartree
66	RY*(9)N1 s(92.63%)p0.00(0.07%)d0.08(7.30%)	0.000000455	3.122880814 Hartree
67	RY*(10)N1 s(14.51%)p0.02(0.34%)d5.87(85.15%)	0.000006868	1.733675063 Hartree
68	RY*(1)C2 s(0.19%)p99.99(94.54%)d27.68(5.27%)	0.004623367	0.738407620 Hartree
69	RY*(2)C2 s(8.56%)p9.15(78.31%)d1.54(13.14%)	0.003546886	1.113544069 Hartree
70	RY*(3)C2 s(0.00%)p1.00(91.38%)d0.09(8.62%)	0.002203178	0.554693045 Hartree
71	RY*(4)C2 s(0.00%)p1.00(0.34%)d99.99(99.66%)	0.000933192	1.677586805 Hartree
72	RY*(5)C2 s(46.60%)p0.44(20.28%)d0.71(33.12%)	0.000356473	1.062295715 Hartree
73	RY*(6)C2 s(17.88%)p0.22(3.98%)d4.37(78.14%)	0.000178164	1.860934314 Hartree
74	RY*(7)C2 s(23.24%)p0.11(2.44%)d3.20(74.31%)	0.000147484	1.816251563 Hartree
75	RY*(8)C2 s(0.00%)p1.00(8.30%)d11.04(91.70%)	0.000134616	1.569228604 Hartree
76	RY*(9)C2 s(85.45%)p0.00(0.14%)d0.17(14.41%)	0.000048083	3.693297274 Hartree
77	RY*(10)C2 s(18.14%)p0.03(0.46%)d4.49(81.40%)	0.000007800	2.318375064 Hartree
78	RY*(1)C3 s(0.09%)p99.99(93.78%)d69.91(6.13%)	0.004103074	1.026316549 Hartree
79	RY*(2)C3 s(0.28%)p99.99(97.09%)d9.35(2.63%)	0.002700556	0.572707094 Hartree
80	RY*(3)C3 s(0.00%)p1.00(52.78%)d0.89(47.22%)	0.000929971	1.037288302 Hartree
81	RY*(4)C3 s(0.00%)p1.00(38.71%)d1.58(61.29%)	0.000325747	1.191809412 Hartree
82	RY*(5)C3 s(97.64%)p0.01(0.53%)d0.02(1.82%)	0.000302923	0.889269416 Hartree
83	RY*(6)C3 s(7.48%)p0.47(3.49%)d11.90(89.03%)	0.000086485	2.237705670 Hartree
84	RY*(7)C3 s(90.62%)p0.01(0.76%)d0.10(8.62%)	0.000022270	3.741920413 Hartree
85	RY*(8)C3 s(3.74%)p1.12(4.18%)d24.62(92.08%)	0.000023567	2.146411934 Hartree
86	RY*(9)C3 s(0.19%)p1.33(0.26%)d99.99(99.55%)	0.000018061	2.073333928 Hartree
87	RY*(10)C3 s(0.00%)p1.00(8.55%)d10.70(91.45%)	0.000001649	1.531358333 Hartree
88	RY*(1)C4 s(0.21%)p99.99(94.86%)d22.93(4.93%)	0.004731044	1.045095139 Hartree
89	RY*(2)C4 s(0.02%)p99.99(98.78%)d68.42(1.21%)	0.003594111	0.582753657 Hartree
90	RY*(3)C4 s(0.00%)p1.00(0.25%)d99.99(99.75%)	0.000550240	1.736788844 Hartree
91	RY*(4)C4 s(0.00%)p1.00(93.73%)d0.07(6.27%)	0.000478902	0.502487608 Hartree
92	RY*(5)C4 s(94.88%)p0.00(0.09%)d0.05(5.03%)	0.000314760	0.973546987 Hartree
93	RY*(6)C4 s(4.02%)p0.17(0.70%)d23.70(95.28%)	0.000076294	2.125476204 Hartree
94	RY*(7)C4 s(59.69%)p0.00(0.10%)d0.67(40.21%)	0.000034634	3.247765791 Hartree
95	RY*(8)C4 s(1.01%)p5.51(5.56%)d92.56(93.43%)	0.000036615	2.054218452 Hartree
96	RY*(9)C4 s(0.00%)p1.00(6.07%)d15.47(93.93%)	0.000010947	1.561339435 Hartree
97	RY*(10)C4 s(40.20%)p0.00(0.02%)d1.49(59.78%)	0.000009777	2.841695463 Hartree
98	RY*(1)C5 s(0.02%)p99.99(98.30%)d89.78(1.68%)	0.007259950	0.907570825 Hartree
99	RY*(2)C5 s(3.43%)p26.00(89.06%)d2.19(7.51%)	0.005214378	0.990185485 Hartree
100	RY*(3)C5 s(94.24%)p0.04(4.11%)d0.02(1.65%)	0.000795629	0.770852157 Hartree
101	RY*(4)C5 s(0.00%)p1.00(29.58%)d2.38(70.42%)	0.000720584	1.345579973 Hartree
102	RY*(5)C5 s(0.00%)p1.00(13.63%)d6.33(86.37%)	0.000638668	1.543833014 Hartree
103	RY*(6)C5 s(2.72%)p0.28(0.76%)d35.55(96.52%)	0.000298677	2.251409817 Hartree
104	RY*(7)C5 s(0.00%)p1.00(56.81%)d0.76(43.19%)	0.000204730	1.017466077 Hartree
105	RY*(8)C5 s(0.79%)p9.75(7.74%)d99.99(91.47%)	0.000176454	2.045751424 Hartree
106	RY*(9)C5 s(68.26%)p0.00(0.08%)d0.46(31.66%)	0.000046023	3.508132261 Hartree
107	RY*(10)C5 s(30.65%)p0.00(0.07%)d2.26(69.28%)	0.000014871	2.601301365 Hartree
108	RY*(1)C6 s(0.32%)p99.99(95.43%)d13.21(4.24%)	0.004830418	1.040959051 Hartree
109	RY*(2)C6 s(0.01%)p99.99(98.71%)d93.09(1.27%)	0.003677270	0.586274908 Hartree
110	RY*(3)C6 s(0.00%)p1.00(2.88%)d33.72(97.12%)	0.000552263	1.703326832 Hartree
111	RY*(4)C6 s(0.00%)p1.00(89.59%)d0.12(10.41%)	0.000404935	0.554716795 Hartree
112	RY*(5)C6 s(93.09%)p0.00(0.10%)d0.07(6.81%)	0.000314638	1.001790810 Hartree
113	RY*(6)C6 s(6.14%)p0.10(0.63%)d15.18(93.23%)	0.000079550	2.141618491 Hartree
114	RY*(7)C6 s(16.90%)p0.17(2.85%)d4.75(80.25%)	0.000051438	2.535910139 Hartree
115	RY*(8)C6 s(42.93%)p0.05(2.33%)d1.28(54.74%)	0.000028842	2.733270040 Hartree
116	RY*(9)C6 s(0.00%)p1.00(7.58%)d12.19(92.42%)	0.000007869	1.548268618 Hartree
117	RY*(10)C6 s(40.63%)p0.00(0.06%)d1.46(59.31%)	0.000010317	2.839764614 Hartree
118	RY*(1)C7 s(0.05%)p99.99(93.24%)d99.99(6.71%)	0.003989795	1.041838800 Hartree
119	RY*(2)C7 s(0.35%)p99.99(97.60%)d5.94(2.06%)	0.002545851	0.568663529 Hartree
120	RY*(3)C7 s(0.00%)p1.00(51.95%)d0.92(48.05%)	0.001079209	1.047368496 Hartree
121	RY*(4)C7 s(96.89%)p0.01(0.51%)d0.03(2.60%)	0.000302794	0.887278722 Hartree
122	RY*(5)C7 s(0.00%)p1.00(39.68%)d1.52(60.32%)	0.000293853	1.176584074 Hartree
123	RY*(6)C7 s(9.22%)p0.34(3.09%)d9.51(87.68%)	0.000085593	2.262096029 Hartree
124	RY*(7)C7 s(88.29%)p0.01(0.96%)d0.12(10.75%)	0.000021451	3.693042751 Hartree
125	RY*(8)C7 s(5.06%)p0.88(4.45%)d17.89(90.49%)	0.000023903	2.168494084 Hartree
126	RY*(9)C7 s(0.19%)p1.19(0.23%)d99.99(99.58%)	0.000017860	2.076962703 Hartree
127	RY*(10)C7 s(0.00%)p1.00(8.42%)d10.88(91.58%)	0.000002872	1.530117259 Hartree
128	RY*(1)H8 s(100.00%)	0.000685061	0.396276042 Hartree
129	RY*(1)H9 s(100.00%)	0.001628092	0.442066726 Hartree
130	RY*(1)N10 s(2.84%)p33.91(96.23%)d0.33(0.93%)	0.013120677	0.927717160 Hartree
131	RY*(2)N10 s(1.42%)p25.92(36.71%)d43.68(61.87%)	0.005942950	1.633190507 Hartree
132	RY*(3)N10 s(0.00%)p1.00(10.24%)d8.76(89.76%)	0.005540031	1.652523418 Hartree
133	RY*(4)N10 s(9.21%)p5.16(47.54%)d4.69(43.25%)	0.003155549	1.545540933 Hartree
134	RY*(5)N10 s(3.48%)p2.85(9.92%)d24.91(86.60%)	0.001293969	2.142404431 Hartree
135	RY*(6)N10 s(0.00%)p1.00(40.46%)d1.47(59.54%)	0.001057329	1.271263479 Hartree
136	RY*(7)N10 s(75.69%)p0.03(2.03%)d0.29(22.29%)	0.000182339	1.451062999 Hartree
137	RY*(8)N10 s(70.31%)p0.11(7.67%)d0.31(22.02%)	0.000091610	2.725691186 Hartree
138	RY*(9)N10 s(0.00%)p1.00(49.54%)d1.02(50.46%)	0.000009173	1.159938280 Hartree
139	RY*(10)N10 s(37.23%)p0.00(0.00%)d1.69(62.77%)	0.000007563	2.737004556 Hartree
140	RY*(1)O11 s(1.61%)p58.83(94.54%)d2.40(3.85%)	0.002515334	0.957938813 Hartree
141	RY*(2)O11 s(0.00%)p1.00(92.92%)d0.08(7.08%)	0.002062854	0.880681348 Hartree
142	RY*(3)O11 s(72.12%)p0.28(20.46%)d0.10(7.43%)	0.000783911	1.504703596 Hartree
143	RY*(4)O11 s(5.26%)p11.50(60.48%)d6.52(34.27%)	0.000064565	1.395901626 Hartree
144	RY*(5)O11 s(98.99%)p0.01(0.78%)d0.00(0.24%)	0.000009543	3.152800339 Hartree
145	RY*(6)O11 s(0.00%)p1.00(0.29%)d99.99(99.71%)	0.000017672	1.695256141 Hartree
146	RY*(7)O11 s(0.59%)p6.02(3.57%)d99.99(95.84%)	0.000012948	2.185809918 Hartree
147	RY*(8)O11 s(21.27%)p0.96(20.34%)d2.75(58.39%)	0.000006281	1.750914517 Hartree
148	RY*(9)O11 s(0.00%)p1.00(7.05%)d13.18(92.95%)	0.000000262	1.849765767 Hartree
149	RY*(10)O11 s(0.02%)p14.08(0.25%)d99.99(99.73%)	0.000003050	1.935885965 Hartree
150	RY*(1)O12 s(73.93%)p0.31(22.77%)d0.04(3.30%)	0.001762390	1.414432647 Hartree
151	RY*(2)O12 s(0.31%)p99.99(96.71%)d9.72(2.98%)	0.000989472	0.953133599 Hartree
152	RY*(3)O12 s(0.00%)p1.00(94.97%)d0.05(5.03%)	0.000689025	0.885396699 Hartree
153	RY*(4)O12 s(5.36%)p7.63(40.88%)d10.03(53.76%)	0.000028151	1.579448561 Hartree
154	RY*(5)O12 s(99.47%)p0.00(0.39%)d0.00(0.14%)	0.000003452	3.280599710 Hartree
155	RY*(6)O12 s(20.50%)p1.55(31.81%)d2.33(47.69%)	0.000005406	1.515092242 Hartree
156	RY*(7)O12 s(0.00%)p1.00(4.69%)d20.34(95.31%)	0.000000252	1.791630979 Hartree
157	RY*(8)O12 s(0.00%)p1.00(0.43%)d99.99(99.57%)	0.000007492	1.745356908 Hartree
158	RY*(9)O12 s(0.18%)p43.18(7.78%)d99.99(92.04%)	0.000009580	2.066127392 Hartree
159	RY*(10)O12 s(0.08%)p0.52(0.04%)d99.99(99.87%)	0.000001478	1.896895247 Hartree
160	RY*(1)H13 s(100.00%)	0.001385779	0.432959469 Hartree
161	RY*(1)H14 s(100.00%)	0.000709728	0.384177196 Hartree
162	RY*(1)H15 s(100.00%)	0.000987821	0.375523801 Hartree
163	RY*(1)H16 s(100.00%)	0.000875003	0.361832672 Hartree
164	RY*(1)H17 s(100.00%)	0.000875003	0.361832672 Hartree

Natural Bond Orbitals

Display Range		- / 164
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)N1-C2	969, 970	1.994951384	-0.980067581 Hartree
2	BD(1)N1-H15	971, 972	1.993989065	-0.909062304 Hartree
3	BD(1)N1-H16	973, 974	1.990775901	-0.906580913 Hartree
4	BD(1)N1-H17	975, 976	1.990775901	-0.906580913 Hartree
5	BD(1)C2-C3	977, 978	1.980780212	-0.898063857 Hartree
6	BD(1)C2-C7	979, 980	1.980994318	-0.897687723 Hartree
7	BD(2)C2-C7	981, 982	1.709728633	-0.458376698 Hartree
8	BD(1)C3-C4	983, 984	1.971264549	-0.867768862 Hartree
9	BD(2)C3-C4	985, 986	1.633038936	-0.429989531 Hartree
10	BD(1)C3-H14	987, 988	1.980600406	-0.717211586 Hartree
11	BD(1)C4-C5	989, 990	1.979804437	-0.875954056 Hartree
12	BD(1)C4-H13	991, 992	1.978581361	-0.692980948 Hartree
13	BD(1)C5-C6	993, 994	1.981076988	-0.873414079 Hartree
14	BD(2)C5-C6	995, 996	1.602689330	-0.427011205 Hartree
15	BD(1)C5-N10	997, 998	1.987736322	-0.935072113 Hartree
16	BD(1)C6-C7	999, 1000	1.971856952	-0.866926850 Hartree
17	BD(1)C6-H9	1001, 1002	1.977807677	-0.688044387 Hartree
18	BD(1)C7-H8	1003, 1004	1.980091181	-0.718099296 Hartree
19	BD(1)N10-O11	1005, 1006	1.994609859	-1.176312390 Hartree
20	BD(2)N10-O11	1007, 1008	1.983163860	-0.570392051 Hartree
21	BD(1)N10-O12	1009, 1010	1.989749169	-0.871455376 Hartree
22	CR(1)N1	1011	1.999610226	-14.550428612 Hartree
23	CR(1)C2	1012	1.998861888	-10.330102949 Hartree
24	CR(1)C3	1013	1.999051939	-10.264310866 Hartree
25	CR(1)C4	1014	1.999049315	-10.254111765 Hartree
26	CR(1)C5	1015	1.998760363	-10.302285475 Hartree
27	CR(1)C6	1016	1.999055071	-10.251596386 Hartree
28	CR(1)C7	1017	1.999056033	-10.264592788 Hartree
29	CR(1)N10	1018	1.999501121	-14.568188986 Hartree
30	CR(1)O11	1019	1.999838367	-19.128186236 Hartree
31	CR(1)O12	1020	1.999944278	-19.138170780 Hartree
32	LP(1)O11	1021	1.981272172	-0.948375003 Hartree
33	LP(2)O11	1022	1.864179460	-0.426424502 Hartree
34	LP(1)O12	1023	1.987709591	-1.000031996 Hartree
35	LP(2)O12	1024	1.943667689	-0.384912763 Hartree
36	LP(3)O12	1025	1.486096050	-0.367677078 Hartree
37	RY*(1)N1	1026	0.001785728	0.827009374 Hartree
38	RY*(2)N1	1027	0.000763345	1.614497339 Hartree
39	RY*(3)N1	1028	0.000172037	0.707909444 Hartree
40	RY*(4)N1	1029	0.000043957	0.786462060 Hartree
41	RY*(5)N1	1030	0.000025273	2.069355495 Hartree
42	RY*(6)N1	1031	0.000021868	1.406625885 Hartree
43	RY*(7)N1	1032	0.000005801	1.492798352 Hartree
44	RY*(8)N1	1033	0.000013896	1.582027875 Hartree
45	RY*(9)N1	1034	0.000000455	3.122880814 Hartree
46	RY*(10)N1	1035	0.000006868	1.733675063 Hartree
47	RY*(1)C2	1036	0.004623367	0.738407620 Hartree
48	RY*(2)C2	1037	0.003546886	1.113544069 Hartree
49	RY*(3)C2	1038	0.002203178	0.554693045 Hartree
50	RY*(4)C2	1039	0.000933192	1.677586805 Hartree
51	RY*(5)C2	1040	0.000356473	1.062295715 Hartree
52	RY*(6)C2	1041	0.000178164	1.860934314 Hartree
53	RY*(7)C2	1042	0.000147484	1.816251563 Hartree
54	RY*(8)C2	1043	0.000134616	1.569228604 Hartree
55	RY*(9)C2	1044	0.000048083	3.693297274 Hartree
56	RY*(10)C2	1045	0.000007800	2.318375064 Hartree
57	RY*(1)C3	1046	0.004103074	1.026316549 Hartree
58	RY*(2)C3	1047	0.002700556	0.572707094 Hartree
59	RY*(3)C3	1048	0.000929971	1.037288302 Hartree
60	RY*(4)C3	1049	0.000325747	1.191809412 Hartree
61	RY*(5)C3	1050	0.000302923	0.889269416 Hartree
62	RY*(6)C3	1051	0.000086485	2.237705670 Hartree
63	RY*(7)C3	1052	0.000022270	3.741920413 Hartree
64	RY*(8)C3	1053	0.000023567	2.146411934 Hartree
65	RY*(9)C3	1054	0.000018061	2.073333928 Hartree
66	RY*(10)C3	1055	0.000001649	1.531358333 Hartree
67	RY*(1)C4	1056	0.004731044	1.045095139 Hartree
68	RY*(2)C4	1057	0.003594111	0.582753657 Hartree
69	RY*(3)C4	1058	0.000550240	1.736788844 Hartree
70	RY*(4)C4	1059	0.000478902	0.502487608 Hartree
71	RY*(5)C4	1060	0.000314760	0.973546987 Hartree
72	RY*(6)C4	1061	0.000076294	2.125476204 Hartree
73	RY*(7)C4	1062	0.000034634	3.247765791 Hartree
74	RY*(8)C4	1063	0.000036615	2.054218452 Hartree
75	RY*(9)C4	1064	0.000010947	1.561339435 Hartree
76	RY*(10)C4	1065	0.000009777	2.841695463 Hartree
77	RY*(1)C5	1066	0.007259950	0.907570825 Hartree
78	RY*(2)C5	1067	0.005214378	0.990185485 Hartree
79	RY*(3)C5	1068	0.000795629	0.770852157 Hartree
80	RY*(4)C5	1069	0.000720584	1.345579973 Hartree
81	RY*(5)C5	1070	0.000638668	1.543833014 Hartree
82	RY*(6)C5	1071	0.000298677	2.251409817 Hartree
83	RY*(7)C5	1072	0.000204730	1.017466077 Hartree
84	RY*(8)C5	1073	0.000176454	2.045751424 Hartree
85	RY*(9)C5	1074	0.000046023	3.508132261 Hartree
86	RY*(10)C5	1075	0.000014871	2.601301365 Hartree
87	RY*(1)C6	1076	0.004830418	1.040959051 Hartree
88	RY*(2)C6	1077	0.003677270	0.586274908 Hartree
89	RY*(3)C6	1078	0.000552263	1.703326832 Hartree
90	RY*(4)C6	1079	0.000404935	0.554716795 Hartree
91	RY*(5)C6	1080	0.000314638	1.001790810 Hartree
92	RY*(6)C6	1081	0.000079550	2.141618491 Hartree
93	RY*(7)C6	1082	0.000051438	2.535910139 Hartree
94	RY*(8)C6	1083	0.000028842	2.733270040 Hartree
95	RY*(9)C6	1084	0.000007869	1.548268618 Hartree
96	RY*(10)C6	1085	0.000010317	2.839764614 Hartree
97	RY*(1)C7	1086	0.003989795	1.041838800 Hartree
98	RY*(2)C7	1087	0.002545851	0.568663529 Hartree
99	RY*(3)C7	1088	0.001079209	1.047368496 Hartree
100	RY*(4)C7	1089	0.000302794	0.887278722 Hartree
101	RY*(5)C7	1090	0.000293853	1.176584074 Hartree
102	RY*(6)C7	1091	0.000085593	2.262096029 Hartree
103	RY*(7)C7	1092	0.000021451	3.693042751 Hartree
104	RY*(8)C7	1093	0.000023903	2.168494084 Hartree
105	RY*(9)C7	1094	0.000017860	2.076962703 Hartree
106	RY*(10)C7	1095	0.000002872	1.530117259 Hartree
107	RY*(1)H8	1096	0.000685061	0.396276042 Hartree
108	RY*(1)H9	1097	0.001628092	0.442066726 Hartree
109	RY*(1)N10	1098	0.013120677	0.927717160 Hartree
110	RY*(2)N10	1099	0.005942950	1.633190507 Hartree
111	RY*(3)N10	1100	0.005540031	1.652523418 Hartree
112	RY*(4)N10	1101	0.003155549	1.545540933 Hartree
113	RY*(5)N10	1102	0.001293969	2.142404431 Hartree
114	RY*(6)N10	1103	0.001057329	1.271263479 Hartree
115	RY*(7)N10	1104	0.000182339	1.451062999 Hartree
116	RY*(8)N10	1105	0.000091610	2.725691186 Hartree
117	RY*(9)N10	1106	0.000009173	1.159938280 Hartree
118	RY*(10)N10	1107	0.000007563	2.737004556 Hartree
119	RY*(1)O11	1108	0.002515334	0.957938813 Hartree
120	RY*(2)O11	1109	0.002062854	0.880681348 Hartree
121	RY*(3)O11	1110	0.000783911	1.504703596 Hartree
122	RY*(4)O11	1111	0.000064565	1.395901626 Hartree
123	RY*(5)O11	1112	0.000009543	3.152800339 Hartree
124	RY*(6)O11	1113	0.000017672	1.695256141 Hartree
125	RY*(7)O11	1114	0.000012948	2.185809918 Hartree
126	RY*(8)O11	1115	0.000006281	1.750914517 Hartree
127	RY*(9)O11	1116	0.000000262	1.849765767 Hartree
128	RY*(10)O11	1117	0.000003050	1.935885965 Hartree
129	RY*(1)O12	1118	0.001762390	1.414432647 Hartree
130	RY*(2)O12	1119	0.000989472	0.953133599 Hartree
131	RY*(3)O12	1120	0.000689025	0.885396699 Hartree
132	RY*(4)O12	1121	0.000028151	1.579448561 Hartree
133	RY*(5)O12	1122	0.000003452	3.280599710 Hartree
134	RY*(6)O12	1123	0.000005406	1.515092242 Hartree
135	RY*(7)O12	1124	0.000000252	1.791630979 Hartree
136	RY*(8)O12	1125	0.000007492	1.745356908 Hartree
137	RY*(9)O12	1126	0.000009580	2.066127392 Hartree
138	RY*(10)O12	1127	0.000001478	1.896895247 Hartree
139	RY*(1)H13	1128	0.001385779	0.432959469 Hartree
140	RY*(1)H14	1129	0.000709728	0.384177196 Hartree
141	RY*(1)H15	1130	0.000987821	0.375523801 Hartree
142	RY*(1)H16	1131	0.000875003	0.361832672 Hartree
143	RY*(1)H17	1132	0.000875003	0.361832672 Hartree
144	BD*(1)N1-C2		0.030995840	0.027812062 Hartree
145	BD*(1)N1-H15		0.005768451	0.103963961 Hartree
146	BD*(1)N1-H16		0.008059664	0.106419744 Hartree
147	BD*(1)N1-H17		0.008059664	0.106419744 Hartree
148	BD*(1)C2-C3		0.019575683	0.323797509 Hartree
149	BD*(1)C2-C7		0.019393753	0.325463639 Hartree
150	BD*(2)C2-C7		0.399413823	-0.186526107 Hartree
151	BD*(1)C3-C4		0.010053772	0.348181961 Hartree
152	BD*(2)C3-C4		0.286874898	-0.161439910 Hartree
153	BD*(1)C3-H14		0.009598848	0.281780301 Hartree
154	BD*(1)C4-C5		0.018551385	0.349489327 Hartree
155	BD*(1)C4-H13		0.010665912	0.316630573 Hartree
156	BD*(1)C5-C6		0.017868110	0.351073044 Hartree
157	BD*(2)C5-C6		0.322451729	-0.156486493 Hartree
158	BD*(1)C5-N10		0.091174603	0.091128178 Hartree
159	BD*(1)C6-C7		0.010519112	0.349539794 Hartree
160	BD*(1)C6-H9		0.010995551	0.323507976 Hartree
161	BD*(1)C7-H8		0.009829421	0.280580427 Hartree
162	BD*(1)N10-O11		0.032263707	0.242124143 Hartree
163	BD*(2)N10-O11		0.557300473	-0.259143242 Hartree
164	BD*(1)N10-O12		0.097284011	-0.011953308 Hartree

Quote

If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France

WebMO Job Summary

608883: C6H7O2N2(+1), 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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