WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₇H₆NO₂(1-)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-475.417603541 Hartree
Dipole Moment	3.0933 Debye
Server	default (2753799)
CPU time	92.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.6375166	0.12133449334
b	0.7703199	0.02569510605
c	0.6356976	0.02120458948

Molecular Orbitals

Display Range		- / 162
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.00612 Hartree
2	-	2	-18.96673 Hartree
3	-	2	-14.36023 Hartree
4	-	2	-10.08192 Hartree
5	-	2	-10.06028 Hartree
6	-	2	-10.06018 Hartree
7	-	2	-10.05663 Hartree
8	-	2	-10.04947 Hartree
9	-	2	-10.04669 Hartree
10	-	2	-10.02013 Hartree
11	-	2	-0.96185 Hartree
12	-	2	-0.75330 Hartree
13	-	2	-0.70000 Hartree
14	-	2	-0.62192 Hartree
15	-	2	-0.59441 Hartree
16	-	2	-0.53729 Hartree
17	-	2	-0.47237 Hartree
18	-	2	-0.46103 Hartree
19	-	2	-0.41746 Hartree
20	-	2	-0.35979 Hartree
21	-	2	-0.31811 Hartree
22	-	2	-0.31482 Hartree
23	-	2	-0.29417 Hartree
24	-	2	-0.28858 Hartree
25	-	2	-0.28236 Hartree
26	-	2	-0.27835 Hartree
27	-	2	-0.24026 Hartree
28	-	2	-0.21162 Hartree
29	-	2	-0.20219 Hartree
30	-	2	-0.19845 Hartree
31	-	2	-0.12172 Hartree
32	-	2	-0.11747 Hartree
33	-	2	-0.10743 Hartree
34	-	2	-0.09296 Hartree
35	-	2	-0.08077 Hartree
36	-	2	-0.00021 Hartree
37	-	0	0.07909 Hartree
38	-	0	0.13659 Hartree
39	-	0	0.18515 Hartree
40	-	0	0.21474 Hartree
41	-	0	0.25363 Hartree
42	-	0	0.26925 Hartree
43	-	0	0.27054 Hartree
44	-	0	0.30618 Hartree
45	-	0	0.31041 Hartree
46	-	0	0.32432 Hartree
47	-	0	0.32608 Hartree
48	-	0	0.35230 Hartree
49	-	0	0.37657 Hartree
50	-	0	0.41649 Hartree
51	-	0	0.45789 Hartree
52	-	0	0.46993 Hartree
53	-	0	0.48771 Hartree
54	-	0	0.50306 Hartree
55	-	0	0.63217 Hartree
56	-	0	0.64536 Hartree
57	-	0	0.66454 Hartree
58	-	0	0.66837 Hartree
59	-	0	0.68228 Hartree
60	-	0	0.71342 Hartree
61	-	0	0.71420 Hartree
62	-	0	0.72027 Hartree
63	-	0	0.72923 Hartree
64	-	0	0.73859 Hartree
65	-	0	0.75993 Hartree
66	-	0	0.77404 Hartree
67	-	0	0.77856 Hartree
68	-	0	0.78590 Hartree
69	-	0	0.79811 Hartree
70	-	0	0.84648 Hartree
71	-	0	0.86405 Hartree
72	-	0	0.90457 Hartree
73	-	0	0.94386 Hartree
74	-	0	0.95290 Hartree
75	-	0	0.95534 Hartree
76	-	0	0.97158 Hartree
77	-	0	0.99684 Hartree
78	-	0	1.00061 Hartree
79	-	0	1.01189 Hartree
80	-	0	1.01969 Hartree
81	-	0	1.06007 Hartree
82	-	0	1.09933 Hartree
83	-	0	1.10523 Hartree
84	-	0	1.11540 Hartree
85	-	0	1.12245 Hartree
86	-	0	1.13953 Hartree
87	-	0	1.15044 Hartree
88	-	0	1.17286 Hartree
89	-	0	1.21360 Hartree
90	-	0	1.23394 Hartree
91	-	0	1.26514 Hartree
92	-	0	1.27453 Hartree
93	-	0	1.30531 Hartree
94	-	0	1.32629 Hartree
95	-	0	1.39738 Hartree
96	-	0	1.45004 Hartree
97	-	0	1.46930 Hartree
98	-	0	1.49007 Hartree
99	-	0	1.50334 Hartree
100	-	0	1.52629 Hartree
101	-	0	1.57105 Hartree
102	-	0	1.57949 Hartree
103	-	0	1.59625 Hartree
104	-	0	1.61293 Hartree
105	-	0	1.62290 Hartree
106	-	0	1.65013 Hartree
107	-	0	1.65226 Hartree
108	-	0	1.74958 Hartree
109	-	0	1.83940 Hartree
110	-	0	1.85765 Hartree
111	-	0	1.90208 Hartree
112	-	0	1.90307 Hartree
113	-	0	1.91604 Hartree
114	-	0	1.92535 Hartree
115	-	0	1.94731 Hartree
116	-	0	2.00976 Hartree
117	-	0	2.02948 Hartree
118	-	0	2.04138 Hartree
119	-	0	2.06427 Hartree
120	-	0	2.10469 Hartree
121	-	0	2.10894 Hartree
122	-	0	2.11003 Hartree
123	-	0	2.14196 Hartree
124	-	0	2.15372 Hartree
125	-	0	2.22776 Hartree
126	-	0	2.24470 Hartree
127	-	0	2.26787 Hartree
128	-	0	2.28944 Hartree
129	-	0	2.31783 Hartree
130	-	0	2.32074 Hartree
131	-	0	2.41377 Hartree
132	-	0	2.42202 Hartree
133	-	0	2.44941 Hartree
134	-	0	2.46871 Hartree
135	-	0	2.48558 Hartree
136	-	0	2.51156 Hartree
137	-	0	2.55364 Hartree
138	-	0	2.57386 Hartree
139	-	0	2.69063 Hartree
140	-	0	2.73503 Hartree
141	-	0	2.76287 Hartree
142	-	0	2.77332 Hartree
143	-	0	2.77598 Hartree
144	-	0	2.86883 Hartree
145	-	0	2.94956 Hartree
146	-	0	2.96960 Hartree
147	-	0	2.98181 Hartree
148	-	0	3.05349 Hartree
149	-	0	3.08011 Hartree
150	-	0	3.13513 Hartree
151	-	0	3.28037 Hartree
152	-	0	3.48216 Hartree
153	-	0	3.73252 Hartree
154	-	0	3.95601 Hartree
155	-	0	4.05076 Hartree
156	-	0	4.18931 Hartree
157	-	0	4.24244 Hartree
158	-	0	4.25181 Hartree
159	-	0	4.34916 Hartree
160	-	0	4.46615 Hartree
161	-	0	4.56381 Hartree
162	-	0	4.83290 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.22622
2	C	0.01414
3	C	-0.23838
4	C	-0.26312
5	C	-0.08275
6	C	-0.26878
7	H	0.21885
8	C	-0.60685
9	H	0.18444
10	H	0.18513
11	H	0.21884
12	H	0.24097
13	N	0.37006
14	O	-0.43776
15	O	-0.55818
16	H	0.24961

Natural Atomic Orbitals

Display Range		- / 162
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999070180	-9.913474643 Hartree
2	C1 Val(2S)	0.973308147	-0.038335667 Hartree
3	C1 Ryd(3S)	0.000544986	1.312305146 Hartree
4	C1 Ryd(4S)	0.000039577	4.228931798 Hartree
5	C1 Val(2p)	1.164216092	0.088035233 Hartree
6	C1 Ryd(3p)	0.004716428	1.149115340 Hartree
7	C1 Val(2p)	1.092366039	0.100519186 Hartree
8	C1 Ryd(3p)	0.004718390	0.990766160 Hartree
9	C1 Val(2p)	0.983206554	0.039290359 Hartree
10	C1 Ryd(3p)	0.001109497	0.768682853 Hartree
11	C1 Ryd(3d)	0.000879647	2.510739020 Hartree
12	C1 Ryd(3d)	0.000353958	1.980959376 Hartree
13	C1 Ryd(3d)	0.000697535	2.035564903 Hartree
14	C1 Ryd(3d)	0.000552642	2.541418459 Hartree
15	C1 Ryd(3d)	0.000442090	2.440736618 Hartree
16	C2 Cor(1S)	1.998747753	-9.950938026 Hartree
17	C2 Val(2S)	0.883566404	-0.023206574 Hartree
18	C2 Ryd(3S)	0.000808453	1.124581052 Hartree
19	C2 Ryd(4S)	0.000053208	4.332751487 Hartree
20	C2 Val(2p)	1.084696923	0.092802211 Hartree
21	C2 Ryd(3p)	0.006842937	1.212177926 Hartree
22	C2 Val(2p)	0.845714191	0.100534857 Hartree
23	C2 Ryd(3p)	0.005509364	1.144162390 Hartree
24	C2 Val(2p)	1.154657159	0.029424618 Hartree
25	C2 Ryd(3p)	0.001578810	0.820597466 Hartree
26	C2 Ryd(3d)	0.000703909	2.616917132 Hartree
27	C2 Ryd(3d)	0.000550254	2.053757306 Hartree
28	C2 Ryd(3d)	0.000659681	2.032779573 Hartree
29	C2 Ryd(3d)	0.001314089	2.524399694 Hartree
30	C2 Ryd(3d)	0.000458298	2.462980417 Hartree
31	C3 Cor(1S)	1.999062156	-9.917142114 Hartree
32	C3 Val(2S)	0.971096660	-0.041197294 Hartree
33	C3 Ryd(3S)	0.000509461	1.308473540 Hartree
34	C3 Ryd(4S)	0.000040292	4.225678749 Hartree
35	C3 Val(2p)	1.160441983	0.084399266 Hartree
36	C3 Ryd(3p)	0.004545446	1.144355359 Hartree
37	C3 Val(2p)	1.094624211	0.094813942 Hartree
38	C3 Ryd(3p)	0.004617947	0.985483860 Hartree
39	C3 Val(2p)	0.999325290	0.034518918 Hartree
40	C3 Ryd(3p)	0.001200826	0.765106280 Hartree
41	C3 Ryd(3d)	0.000890639	2.509816887 Hartree
42	C3 Ryd(3d)	0.000354238	1.977939239 Hartree
43	C3 Ryd(3d)	0.000684781	2.031632448 Hartree
44	C3 Ryd(3d)	0.000544276	2.538931387 Hartree
45	C3 Ryd(3d)	0.000446425	2.438385089 Hartree
46	C4 Cor(1S)	1.999045436	-9.905828198 Hartree
47	C4 Val(2S)	0.956912721	-0.029041644 Hartree
48	C4 Ryd(3S)	0.000417633	1.312309009 Hartree
49	C4 Ryd(4S)	0.000045925	4.221824382 Hartree
50	C4 Val(2p)	1.150300285	0.092670422 Hartree
51	C4 Ryd(3p)	0.004379850	1.150356517 Hartree
52	C4 Val(2p)	1.076903346	0.101846603 Hartree
53	C4 Ryd(3p)	0.003502624	0.977617167 Hartree
54	C4 Val(2p)	1.067728506	0.036431499 Hartree
55	C4 Ryd(3p)	0.001088899	0.766122805 Hartree
56	C4 Ryd(3d)	0.000865893	2.492847210 Hartree
57	C4 Ryd(3d)	0.000269433	1.979566389 Hartree
58	C4 Ryd(3d)	0.000542214	2.038149599 Hartree
59	C4 Ryd(3d)	0.000679359	2.534481093 Hartree
60	C4 Ryd(3d)	0.000439154	2.436282160 Hartree
61	C5 Cor(1S)	1.999058113	-9.916293140 Hartree
62	C5 Val(2S)	0.910137310	-0.014365093 Hartree
63	C5 Ryd(3S)	0.000364379	1.210030098 Hartree
64	C5 Ryd(4S)	0.000039925	4.328876055 Hartree
65	C5 Val(2p)	1.081243430	0.103171826 Hartree
66	C5 Ryd(3p)	0.006044907	1.200613788 Hartree
67	C5 Val(2p)	1.093436062	0.091510461 Hartree
68	C5 Ryd(3p)	0.005292833	1.302946355 Hartree
69	C5 Val(2p)	0.983130339	0.056596297 Hartree
70	C5 Ryd(3p)	0.000675773	0.837670389 Hartree
71	C5 Ryd(3d)	0.000840328	2.619904226 Hartree
72	C5 Ryd(3d)	0.000460617	2.073163134 Hartree
73	C5 Ryd(3d)	0.001064629	2.023994304 Hartree
74	C5 Ryd(3d)	0.000602853	2.535210615 Hartree
75	C5 Ryd(3d)	0.000363001	2.434403313 Hartree
76	C6 Cor(1S)	1.999046747	-9.903195201 Hartree
77	C6 Val(2S)	0.957285286	-0.027007737 Hartree
78	C6 Ryd(3S)	0.000402461	1.308343468 Hartree
79	C6 Ryd(4S)	0.000047684	4.231097925 Hartree
80	C6 Val(2p)	1.149166481	0.094894333 Hartree
81	C6 Ryd(3p)	0.004354606	1.153407148 Hartree
82	C6 Val(2p)	1.078808698	0.103743001 Hartree
83	C6 Ryd(3p)	0.003501441	0.979785412 Hartree
84	C6 Val(2p)	1.072252063	0.038345317 Hartree
85	C6 Ryd(3p)	0.001119659	0.768420414 Hartree
86	C6 Ryd(3d)	0.000868401	2.495169875 Hartree
87	C6 Ryd(3d)	0.000269119	1.981812240 Hartree
88	C6 Ryd(3d)	0.000538047	2.040372750 Hartree
89	C6 Ryd(3d)	0.000676639	2.537097296 Hartree
90	C6 Ryd(3d)	0.000438858	2.439559097 Hartree
91	H7 Val(1S)	0.780082382	0.216840157 Hartree
92	H7 Ryd(2S)	0.001064810	0.702313258 Hartree
93	C8 Cor(1S)	1.999491453	-9.909265038 Hartree
94	C8 Val(2S)	1.082127277	-0.090517111 Hartree
95	C8 Ryd(3S)	0.000085250	1.086984261 Hartree
96	C8 Ryd(4S)	0.000006441	4.283767654 Hartree
97	C8 Val(2p)	1.182313754	0.116483274 Hartree
98	C8 Ryd(3p)	0.002430158	1.103843787 Hartree
99	C8 Val(2p)	1.031390949	0.119108593 Hartree
100	C8 Ryd(3p)	0.002459581	0.714599474 Hartree
101	C8 Val(2p)	1.299831331	0.034791809 Hartree
102	C8 Ryd(3p)	0.004407324	0.747508073 Hartree
103	C8 Ryd(3d)	0.000982595	2.410153734 Hartree
104	C8 Ryd(3d)	0.000007469	1.858131101 Hartree
105	C8 Ryd(3d)	0.000168909	2.013440068 Hartree
106	C8 Ryd(3d)	0.000582581	2.353944504 Hartree
107	C8 Ryd(3d)	0.000561196	2.273525221 Hartree
108	H9 Val(1S)	0.814874249	0.217335199 Hartree
109	H9 Ryd(2S)	0.000686466	0.750323167 Hartree
110	H10 Val(1S)	0.814192373	0.217893432 Hartree
111	H10 Ryd(2S)	0.000679928	0.750494964 Hartree
112	H11 Val(1S)	0.780076107	0.214469104 Hartree
113	H11 Ryd(2S)	0.001083321	0.700085391 Hartree
114	H12 Val(1S)	0.757097898	0.228054301 Hartree
115	H12 Ryd(2S)	0.001929383	0.716591040 Hartree
116	N13 Cor(1S)	1.999512934	-14.238292750 Hartree
117	N13 Val(2S)	1.212845026	-0.402216943 Hartree
118	N13 Ryd(3S)	0.003723793	1.494106717 Hartree
119	N13 Ryd(4S)	0.000155946	3.885361548 Hartree
120	N13 Val(2p)	0.991140747	-0.061811703 Hartree
121	N13 Ryd(3p)	0.013183231	1.312031520 Hartree
122	N13 Val(2p)	1.153820853	-0.078534811 Hartree
123	N13 Ryd(3p)	0.009261922	1.109096102 Hartree
124	N13 Val(2p)	1.232816468	-0.110794973 Hartree
125	N13 Ryd(3p)	0.001349117	0.920217052 Hartree
126	N13 Ryd(3d)	0.002880408	2.583687026 Hartree
127	N13 Ryd(3d)	0.003395255	2.095478787 Hartree
128	N13 Ryd(3d)	0.001487552	2.019664668 Hartree
129	N13 Ryd(3d)	0.003819792	2.538861677 Hartree
130	N13 Ryd(3d)	0.000542009	2.453189805 Hartree
131	O14 Cor(1S)	1.999830999	-18.798390914 Hartree
132	O14 Val(2S)	1.752825781	-0.732233665 Hartree
133	O14 Ryd(3S)	0.002275371	1.570602588 Hartree
134	O14 Ryd(4S)	0.000112914	3.416558884 Hartree
135	O14 Val(2p)	1.422933361	-0.098598367 Hartree
136	O14 Ryd(3p)	0.001151781	1.252199231 Hartree
137	O14 Val(2p)	1.731686156	-0.110536172 Hartree
138	O14 Ryd(3p)	0.001826153	1.243337779 Hartree
139	O14 Val(2p)	1.517047282	-0.103483686 Hartree
140	O14 Ryd(3p)	0.001981941	1.122571894 Hartree
141	O14 Ryd(3d)	0.001362188	2.713241675 Hartree
142	O14 Ryd(3d)	0.001815940	2.173128137 Hartree
143	O14 Ryd(3d)	0.000829081	2.036882771 Hartree
144	O14 Ryd(3d)	0.001707514	2.512608132 Hartree
145	O14 Ryd(3d)	0.000369870	2.252343716 Hartree
146	O15 Cor(1S)	1.999939899	-18.812231361 Hartree
147	O15 Val(2S)	1.878303661	-0.727410420 Hartree
148	O15 Ryd(3S)	0.002207805	1.509082264 Hartree
149	O15 Ryd(4S)	0.000053448	3.573205003 Hartree
150	O15 Val(2p)	1.300645392	-0.039393523 Hartree
151	O15 Ryd(3p)	0.000719864	1.222289584 Hartree
152	O15 Val(2p)	1.711943859	-0.062473782 Hartree
153	O15 Ryd(3p)	0.000742310	1.244926035 Hartree
154	O15 Val(2p)	1.659588600	-0.065435031 Hartree
155	O15 Ryd(3p)	0.000699772	1.150877357 Hartree
156	O15 Ryd(3d)	0.001143456	2.600533027 Hartree
157	O15 Ryd(3d)	0.000723826	2.123618694 Hartree
158	O15 Ryd(3d)	0.000332252	2.054470217 Hartree
159	O15 Ryd(3d)	0.000788128	2.420701141 Hartree
160	O15 Ryd(3d)	0.000350903	2.219485309 Hartree
161	H16 Val(1S)	0.748139439	0.240407260 Hartree
162	H16 Ryd(2S)	0.002253026	0.727370818 Hartree

Natural Hybrid Orbitals

Display Range		- / 162
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(34.31%)p1.91(65.64%)d0.00(0.05%)	0.986308583	0.079997608 Hartree
2	BD(1)C2(C1) 2s(37.67%)p1.65(62.29%)d0.00(0.04%)	1.011208254	0.068962333 Hartree
3	BD(1)C1(C6) 1s(35.38%)p1.83(64.58%)d0.00(0.04%)	1.000465383	0.084694530 Hartree
4	BD(1)C6(C1) 6s(34.62%)p1.89(65.34%)d0.00(0.04%)	0.989190047	0.086662170 Hartree
5	BD(2)C1(C6) 1s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.983552525	0.038612397 Hartree
6	BD(2)C6(C1) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.072852152	0.037500318 Hartree
7	BD(1)C1(H16) 1s(30.26%)p2.30(69.68%)d0.00(0.05%)	1.246532109	0.001124822 Hartree
8	BD(1)H16(C1) 16s(100.00%)	0.748130043	0.242336431 Hartree
9	BD(1)C2(C3) 2s(37.79%)p1.64(62.17%)d0.00(0.04%)	1.007655268	0.067786415 Hartree
10	BD(1)C3(C2) 3s(34.35%)p1.91(65.60%)d0.00(0.05%)	0.988838174	0.075650792 Hartree
11	BD(1)C2(N13) 2s(24.44%)p3.09(75.44%)d0.00(0.12%)	0.797381637	0.046876690 Hartree
12	BD(1)N13(C2) 13s(39.43%)p1.54(60.53%)d0.00(0.05%)	1.273787591	-0.220168304 Hartree
13	BD(2)C2(N13) 2s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.154721212	0.028698483 Hartree
14	BD(2)N13(C2) 13s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.233172253	-0.111486468 Hartree
15	BD(1)C3(C4) 3s(35.63%)p1.81(64.34%)d0.00(0.03%)	1.002581044	0.080317085 Hartree
16	BD(1)C4(C3) 4s(34.57%)p1.89(65.39%)d0.00(0.04%)	0.986274104	0.084940421 Hartree
17	BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.999670586	0.033780532 Hartree
18	BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.068301008	0.035658210 Hartree
19	BD(1)C3(H12) 3s(29.97%)p2.33(69.98%)d0.00(0.05%)	1.238016884	-0.002610614 Hartree
20	BD(1)H12(C3) 12s(100.00%)	0.757090893	0.229705218 Hartree
21	BD(1)C4(C5) 4s(35.26%)p1.83(64.70%)d0.00(0.05%)	0.986447291	0.091639977 Hartree
22	BD(1)C5(C4) 5s(34.48%)p1.90(65.47%)d0.00(0.05%)	1.012073056	0.075925575 Hartree
23	BD(1)C4(H11) 4s(30.12%)p2.32(69.83%)d0.00(0.06%)	1.214759162	0.004942082 Hartree
24	BD(1)H11(C4) 11s(100.00%)	0.780073905	0.215365117 Hartree
25	BD(1)C5(C6) 5s(34.57%)p1.89(65.39%)d0.00(0.05%)	1.014034630	0.076073489 Hartree
26	BD(1)C6(C5) 6s(35.16%)p1.84(64.79%)d0.00(0.05%)	0.984575990	0.093798026 Hartree
27	BD(1)C5(C8) 5s(30.91%)p2.23(69.07%)d0.00(0.02%)	1.060668196	0.036137199 Hartree
28	BD(1)C8(C5) 8s(34.56%)p1.89(65.40%)d0.00(0.04%)	0.937317788	0.088269984 Hartree
29	BD(2)C5(C8) 5s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.982618706	0.055557293 Hartree
30	BD(2)C8(C5) 8s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.303270070	0.031713554 Hartree
31	BD(1)C6(H7) 6s(30.16%)p2.31(69.79%)d0.00(0.06%)	1.214866816	0.007216799 Hartree
32	BD(1)H7(C6) 7s(100.00%)	0.780080262	0.217719575 Hartree
33	BD(1)C8(H9) 8s(32.66%)p2.06(67.27%)d0.00(0.07%)	1.181235335	0.037089721 Hartree
34	BD(1)H9(C8) 9s(100.00%)	0.814873982	0.217655458 Hartree
35	BD(1)C8(H10) 8s(32.70%)p2.06(67.23%)d0.00(0.07%)	1.181860289	0.036998928 Hartree
36	BD(1)H10(C8) 10s(100.00%)	0.814192114	0.218209268 Hartree
37	BD(1)N13(O14) 13s(31.97%)p2.12(67.89%)d0.00(0.14%)	0.965204530	-0.122886837 Hartree
38	BD(1)O14(N13) 14s(24.97%)p3.00(74.89%)d0.01(0.14%)	1.061770165	-0.179684058 Hartree
39	BD(1)N13(O15) 13s(28.50%)p2.51(71.42%)d0.00(0.08%)	1.129092197	-0.187239519 Hartree
40	BD(1)O15(N13) 15s(10.85%)p8.20(88.99%)d0.01(0.16%)	0.959967641	-0.066099853 Hartree
41	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999071737	-9.913845929 Hartree
42	CR(1)C2 s(100.00%)	1.998745805	-9.951463010 Hartree
43	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999063696	-9.917520995 Hartree
44	CR(1)C4 s(100.00%)p0.00(0.00%)	1.999049731	-9.906169526 Hartree
45	CR(1)C5 s(100.00%)	1.999058059	-9.916659156 Hartree
46	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999050981	-9.903544164 Hartree
47	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999491960	-9.909255899 Hartree
48	CR(1)N13 s(100.00%)p0.00(0.00%)	1.999515054	-14.238230165 Hartree
49	CR(1)O14 s(100.00%)p0.00(0.00%)	1.999829900	-18.799426728 Hartree
50	CR(1)O15 s(100.00%)	1.999939671	-18.812669147 Hartree
51	LP(1)O14 s(74.80%)p0.34(25.20%)d0.00(0.00%)	1.981720832	-0.629140427 Hartree
52	LP(2)O14 s(0.38%)p99.99(99.53%)d0.22(0.08%)	1.869723733	-0.117999421 Hartree
53	LP(3)O14 s(0.00%)p1.00(99.84%)d0.00(0.16%)	1.519441012	-0.103884203 Hartree
54	LP(1)O15 s(89.23%)p0.12(10.76%)d0.00(0.00%)	1.988370491	-0.677116330 Hartree
55	LP(2)O15 s(0.07%)p99.99(99.90%)d0.40(0.03%)	1.946231081	-0.075655155 Hartree
56	LP(3)O15 s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.660559892	-0.065667040 Hartree
57	RY*(1)C1 s(0.37%)p99.99(95.32%)d11.81(4.31%)	0.004451510	1.346825932 Hartree
58	RY*(2)C1 s(0.04%)p99.99(98.10%)d47.91(1.86%)	0.003568521	0.914454596 Hartree
59	RY*(3)C1 s(0.00%)p1.00(54.87%)d0.82(45.13%)	0.001447890	1.352965914 Hartree
60	RY*(4)C1 s(0.00%)p1.00(42.13%)d1.37(57.87%)	0.000347129	1.508600466 Hartree
61	RY*(5)C1 s(93.74%)p0.00(0.13%)d0.07(6.13%)	0.000280435	1.290225479 Hartree
62	RY*(6)C1 s(2.47%)p0.27(0.67%)d39.20(96.85%)	0.000086503	2.485086003 Hartree
63	RY*(7)C1 s(73.12%)p0.00(0.12%)d0.37(26.76%)	0.000037766	3.846254723 Hartree
64	RY*(8)C1 s(3.54%)p1.59(5.63%)d25.63(90.83%)	0.000043540	2.359340891 Hartree
65	RY*(9)C1 s(0.00%)p1.00(3.06%)d31.72(96.94%)	0.000020001	1.924318713 Hartree
66	RY*(10)C1 s(26.76%)p0.00(0.11%)d2.73(73.12%)	0.000008132	2.916597994 Hartree
67	RY*(1)C2 s(0.01%)p1.00(98.20%)d0.02(1.79%)	0.007035604	1.236472844 Hartree
68	RY*(2)C2 s(2.43%)p37.42(90.90%)d2.75(6.67%)	0.005142135	1.302279404 Hartree
69	RY*(3)C2 s(0.00%)p1.00(86.93%)d0.15(13.07%)	0.001366780	0.981995143 Hartree
70	RY*(4)C2 s(0.00%)p1.00(12.74%)d6.85(87.26%)	0.000810064	1.876379269 Hartree
71	RY*(5)C2 s(96.03%)p0.03(2.71%)d0.01(1.27%)	0.000745318	1.094134253 Hartree
72	RY*(6)C2 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000547848	2.049486069 Hartree
73	RY*(7)C2 s(2.49%)p0.32(0.80%)d38.90(96.71%)	0.000272345	2.590750703 Hartree
74	RY*(8)C2 s(0.55%)p13.03(7.19%)d99.99(92.26%)	0.000167164	2.404154291 Hartree
75	RY*(9)C2 s(71.60%)p0.00(0.22%)d0.39(28.18%)	0.000047838	3.900923431 Hartree
76	RY*(10)C2 s(26.99%)p0.00(0.08%)d2.70(72.93%)	0.000014160	2.876285216 Hartree
77	RY*(1)C3 s(0.25%)p99.99(94.81%)d19.47(4.94%)	0.004396689	1.344221534 Hartree
78	RY*(2)C3 s(0.01%)p1.00(98.17%)d0.02(1.82%)	0.003486456	0.915807862 Hartree
79	RY*(3)C3 s(0.00%)p1.00(57.31%)d0.74(42.69%)	0.001506906	1.316577296 Hartree
80	RY*(4)C3 s(0.00%)p1.00(39.93%)d1.50(60.07%)	0.000365950	1.535939273 Hartree
81	RY*(5)C3 s(95.44%)p0.00(0.04%)d0.05(4.53%)	0.000272021	1.261435473 Hartree
82	RY*(6)C3 s(3.03%)p0.23(0.71%)d31.73(96.26%)	0.000083931	2.499201086 Hartree
83	RY*(7)C3 s(72.69%)p0.00(0.13%)d0.37(27.18%)	0.000035869	3.847051354 Hartree
84	RY*(8)C3 s(2.45%)p2.53(6.18%)d37.34(91.37%)	0.000035967	2.358787987 Hartree
85	RY*(9)C3 s(0.00%)p1.00(2.81%)d34.65(97.19%)	0.000021692	1.922899783 Hartree
86	RY*(10)C3 s(26.18%)p0.00(0.06%)d2.82(73.76%)	0.000008764	2.909657106 Hartree
87	RY*(1)C4 s(0.02%)p99.99(92.05%)d99.99(7.93%)	0.004229152	1.416474566 Hartree
88	RY*(2)C4 s(0.13%)p99.99(97.31%)d19.76(2.56%)	0.002333741	0.895306172 Hartree
89	RY*(3)C4 s(0.00%)p1.00(70.29%)d0.42(29.71%)	0.000878216	1.145636803 Hartree
90	RY*(4)C4 s(0.00%)p1.00(26.57%)d2.76(73.43%)	0.000428769	1.719031043 Hartree
91	RY*(5)C4 s(94.00%)p0.00(0.39%)d0.06(5.61%)	0.000247303	1.255424283 Hartree
92	RY*(6)C4 s(2.48%)p0.89(2.20%)d38.42(95.32%)	0.000086995	2.518981995 Hartree
93	RY*(7)C4 s(75.84%)p0.00(0.24%)d0.32(23.92%)	0.000039098	3.937673817 Hartree
94	RY*(8)C4 s(5.68%)p1.38(7.82%)d15.22(86.50%)	0.000016279	2.257262545 Hartree
95	RY*(9)C4 s(0.00%)p1.00(3.18%)d30.46(96.82%)	0.000021059	1.919944236 Hartree
96	RY*(10)C4 s(21.91%)p0.00(0.07%)d3.56(78.02%)	0.000009371	2.828888387 Hartree
97	RY*(1)C5 s(0.00%)p1.00(96.90%)d0.03(3.10%)	0.005718329	1.268376981 Hartree
98	RY*(2)C5 s(1.53%)p60.29(92.42%)d3.94(6.05%)	0.005407148	1.413763480 Hartree
99	RY*(3)C5 s(0.00%)p1.00(35.40%)d1.82(64.60%)	0.002226453	1.595811294 Hartree
100	RY*(4)C5 s(0.00%)p1.00(0.02%)d99.99(99.98%)	0.000460652	2.072953994 Hartree
101	RY*(5)C5 s(98.17%)p0.01(1.21%)d0.01(0.61%)	0.000217601	1.217978806 Hartree
102	RY*(6)C5 s(0.01%)p1.00(3.15%)d30.75(96.84%)	0.000134609	2.544652773 Hartree
103	RY*(7)C5 s(57.80%)p0.01(0.75%)d0.72(41.45%)	0.000052681	3.524038974 Hartree
104	RY*(8)C5 s(3.91%)p1.44(5.63%)d23.14(90.46%)	0.000054558	2.534504541 Hartree
105	RY*(9)C5 s(0.00%)p1.00(64.61%)d0.55(35.39%)	0.000025548	1.267101542 Hartree
106	RY*(10)C5 s(38.62%)p0.00(0.01%)d1.59(61.38%)	0.000004274	3.121215840 Hartree
107	RY*(1)C6 s(0.02%)p99.99(92.00%)d99.99(7.97%)	0.004211652	1.420858303 Hartree
108	RY*(2)C6 s(0.10%)p99.99(97.40%)d25.59(2.51%)	0.002306551	0.895809572 Hartree
109	RY*(3)C6 s(0.00%)p1.00(70.15%)d0.43(29.85%)	0.000911668	1.150753372 Hartree
110	RY*(4)C6 s(0.00%)p1.00(26.87%)d2.72(73.13%)	0.000393751	1.716796294 Hartree
111	RY*(5)C6 s(94.70%)p0.00(0.34%)d0.05(4.95%)	0.000242774	1.242757519 Hartree
112	RY*(6)C6 s(2.43%)p0.89(2.16%)d39.19(95.41%)	0.000087521	2.530001181 Hartree
113	RY*(7)C6 s(78.18%)p0.00(0.23%)d0.28(21.59%)	0.000038816	3.982780324 Hartree
114	RY*(8)C6 s(5.12%)p1.54(7.88%)d17.00(87.00%)	0.000016833	2.268886139 Hartree
115	RY*(9)C6 s(0.00%)p1.00(3.02%)d32.06(96.98%)	0.000021317	1.923900737 Hartree
116	RY*(10)C6 s(19.50%)p0.00(0.07%)d4.13(80.43%)	0.000009324	2.787668748 Hartree
117	RY*(1)H7 s(100.00%)	0.001066930	0.701433840 Hartree
118	RY*(1)C8 s(0.00%)p1.00(92.76%)d0.08(7.24%)	0.002149280	1.253462723 Hartree
119	RY*(2)C8 s(0.00%)p1.00(90.73%)d0.10(9.27%)	0.001135504	0.851842085 Hartree
120	RY*(3)C8 s(20.34%)p3.90(79.31%)d0.02(0.35%)	0.000316306	0.805821605 Hartree
121	RY*(4)C8 s(64.99%)p0.23(14.94%)d0.31(20.07%)	0.000035036	1.263191258 Hartree
122	RY*(5)C8 s(4.35%)p0.19(0.83%)d21.79(94.81%)	0.000018950	2.460607586 Hartree
123	RY*(6)C8 s(0.01%)p1.00(7.31%)d12.67(92.68%)	0.000002593	2.256603095 Hartree
124	RY*(7)C8 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000007465	1.858130967 Hartree
125	RY*(8)C8 s(0.00%)p1.00(9.28%)d9.78(90.72%)	0.000001994	1.912184446 Hartree
126	RY*(9)C8 s(92.96%)p0.01(1.31%)d0.06(5.73%)	0.000000698	4.090898601 Hartree
127	RY*(10)C8 s(17.43%)p0.21(3.63%)d4.53(78.94%)	0.000003001	2.078940751 Hartree
128	RY*(1)H9 s(100.00%)	0.000686732	0.750002908 Hartree
129	RY*(1)H10 s(100.00%)	0.000680187	0.750179128 Hartree
130	RY*(1)H11 s(100.00%)	0.001085524	0.699189378 Hartree
131	RY*(1)H12 s(100.00%)	0.001936388	0.714940123 Hartree
132	RY*(1)N13 s(3.42%)p27.99(95.83%)d0.22(0.74%)	0.013095533	1.234389580 Hartree
133	RY*(2)N13 s(0.34%)p99.99(49.91%)d99.99(49.75%)	0.005734049	1.774815218 Hartree
134	RY*(3)N13 s(0.00%)p1.00(9.75%)d9.25(90.25%)	0.003662289	1.988498314 Hartree
135	RY*(4)N13 s(8.96%)p3.90(34.96%)d6.26(56.08%)	0.002997124	2.033454463 Hartree
136	RY*(5)N13 s(0.00%)p1.00(15.82%)d5.32(84.18%)	0.002069834	1.836938837 Hartree
137	RY*(6)N13 s(2.67%)p3.14(8.39%)d33.35(88.95%)	0.001180523	2.498372164 Hartree
138	RY*(7)N13 s(77.20%)p0.04(3.42%)d0.25(19.38%)	0.000187897	1.682888009 Hartree
139	RY*(8)N13 s(0.00%)p1.00(74.46%)d0.34(25.54%)	0.000144016	1.210614850 Hartree
140	RY*(9)N13 s(67.85%)p0.11(7.65%)d0.36(24.51%)	0.000085859	3.047984686 Hartree
141	RY*(10)N13 s(39.66%)p0.00(0.00%)d1.52(60.34%)	0.000006306	3.092098893 Hartree
142	RY*(1)O14 s(0.94%)p99.99(94.22%)d5.17(4.85%)	0.002342332	1.254329322 Hartree
143	RY*(2)O14 s(0.00%)p1.00(89.45%)d0.12(10.55%)	0.002183639	1.208520035 Hartree
144	RY*(3)O14 s(64.19%)p0.41(26.24%)d0.15(9.57%)	0.000604831	1.830891206 Hartree
145	RY*(4)O14 s(8.04%)p6.87(55.23%)d4.57(36.72%)	0.000053052	1.707568092 Hartree
146	RY*(5)O14 s(0.00%)p1.00(3.30%)d29.27(96.70%)	0.000046699	2.019162446 Hartree
147	RY*(6)O14 s(30.30%)p0.54(16.40%)d1.76(53.30%)	0.000007529	1.970469411 Hartree
148	RY*(7)O14 s(83.84%)p0.03(2.69%)d0.16(13.47%)	0.000015134	3.151708076 Hartree
149	RY*(8)O14 s(0.26%)p16.75(4.36%)d99.99(95.38%)	0.000013546	2.473947305 Hartree
150	RY*(9)O14 s(0.00%)p1.00(7.40%)d12.51(92.60%)	0.000002893	2.105300838 Hartree
151	RY*(10)O14 s(12.28%)p0.10(1.24%)d7.04(86.48%)	0.000001032	2.558470107 Hartree
152	RY*(1)O15 s(66.90%)p0.44(29.66%)d0.05(3.43%)	0.001430533	1.708882696 Hartree
153	RY*(2)O15 s(0.63%)p99.99(94.90%)d7.07(4.47%)	0.000852009	1.253673319 Hartree
154	RY*(3)O15 s(0.00%)p1.00(90.51%)d0.10(9.49%)	0.000757864	1.214575295 Hartree
155	RY*(4)O15 s(6.61%)p5.90(39.01%)d8.22(54.38%)	0.000026686	1.893614490 Hartree
156	RY*(5)O15 s(0.00%)p1.00(4.04%)d23.78(95.96%)	0.000024812	2.052233710 Hartree
157	RY*(6)O15 s(99.34%)p0.00(0.45%)d0.00(0.21%)	0.000004351	3.514226739 Hartree
158	RY*(7)O15 s(0.00%)p1.00(5.51%)d17.15(94.49%)	0.000001883	2.062389271 Hartree
159	RY*(8)O15 s(26.04%)p1.16(30.20%)d1.68(43.76%)	0.000004414	1.811116829 Hartree
160	RY*(9)O15 s(0.26%)p23.28(6.07%)d99.99(93.67%)	0.000010457	2.395263509 Hartree
161	RY*(10)O15 s(0.05%)p1.04(0.06%)d99.99(99.89%)	0.000001390	2.203476180 Hartree
162	RY*(1)H16 s(100.00%)	0.002262422	0.725441647 Hartree

Natural Bond Orbitals

Display Range		- / 162
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	2963, 2964	1.979154406	-0.537645547 Hartree
2	BD(1)C1-C6	2965, 2966	1.977172334	-0.521338097 Hartree
3	BD(2)C1-C6	2967, 2968	1.796872468	-0.098412084 Hartree
4	BD(1)C1-H16	2969, 2970	1.981471424	-0.372817152 Hartree
5	BD(1)C2-C3	2971, 2972	1.977589109	-0.540864085 Hartree
6	BD(1)C2-N13	2973, 2974	1.988786603	-0.601610774 Hartree
7	BD(2)C2-N13	2975, 2976	1.646544462	-0.149736083 Hartree
8	BD(1)C3-C4	2977, 2978	1.976590824	-0.524389987 Hartree
9	BD(2)C3-C4	2979, 2980	1.800645858	-0.101523530 Hartree
10	BD(1)C3-H12	2981, 2982	1.982165954	-0.379405837 Hartree
11	BD(1)C4-C5	2983, 2984	1.979340120	-0.529328978 Hartree
12	BD(1)C4-H11	2985, 2986	1.983234988	-0.378777969 Hartree
13	BD(1)C5-C6	2987, 2988	1.979380494	-0.528141361 Hartree
14	BD(1)C5-C8	2989, 2990	1.984745396	-0.436571554 Hartree
15	BD(2)C5-C8	2991, 2992	1.851494519	-0.065221952 Hartree
16	BD(1)C6-H7	2993, 2994	1.983374410	-0.376445978 Hartree
17	BD(1)C8-H9	2995, 2996	1.994019145	-0.362812405 Hartree
18	BD(1)C8-H10	2997, 2998	1.993990668	-0.362702261 Hartree
19	BD(1)N13-O14	2999, 3000	1.994914531	-0.864880008 Hartree
20	BD(1)N13-O15	3001, 3002	1.990757732	-0.558935627 Hartree
21	CR(1)C1	3003	1.999071737	-9.913845929 Hartree
22	CR(1)C2	3004	1.998745805	-9.951463010 Hartree
23	CR(1)C3	3005	1.999063696	-9.917520995 Hartree
24	CR(1)C4	3006	1.999049731	-9.906169526 Hartree
25	CR(1)C5	3007	1.999058059	-9.916659156 Hartree
26	CR(1)C6	3008	1.999050981	-9.903544164 Hartree
27	CR(1)C8	3009	1.999491960	-9.909255899 Hartree
28	CR(1)N13	3010	1.999515054	-14.238230165 Hartree
29	CR(1)O14	3011	1.999829900	-18.799426728 Hartree
30	CR(1)O15	3012	1.999939671	-18.812669147 Hartree
31	LP(1)O14	3013	1.981720832	-0.629140427 Hartree
32	LP(2)O14	3014	1.869723733	-0.117999421 Hartree
33	LP(3)O14	3015	1.519441012	-0.103884203 Hartree
34	LP(1)O15	3016	1.988370491	-0.677116330 Hartree
35	LP(2)O15	3017	1.946231081	-0.075655155 Hartree
36	LP(3)O15	3018	1.660559892	-0.065667040 Hartree
37	RY*(1)C1	3019	0.004451510	1.346825932 Hartree
38	RY*(2)C1	3020	0.003568521	0.914454596 Hartree
39	RY*(3)C1	3021	0.001447890	1.352965914 Hartree
40	RY*(4)C1	3022	0.000347129	1.508600466 Hartree
41	RY*(5)C1	3023	0.000280435	1.290225479 Hartree
42	RY*(6)C1	3024	0.000086503	2.485086003 Hartree
43	RY*(7)C1	3025	0.000037766	3.846254723 Hartree
44	RY*(8)C1	3026	0.000043540	2.359340891 Hartree
45	RY*(9)C1	3027	0.000020001	1.924318713 Hartree
46	RY*(10)C1	3028	0.000008132	2.916597994 Hartree
47	RY*(1)C2	3029	0.007035604	1.236472844 Hartree
48	RY*(2)C2	3030	0.005142135	1.302279404 Hartree
49	RY*(3)C2	3031	0.001366780	0.981995143 Hartree
50	RY*(4)C2	3032	0.000810064	1.876379269 Hartree
51	RY*(5)C2	3033	0.000745318	1.094134253 Hartree
52	RY*(6)C2	3034	0.000547848	2.049486069 Hartree
53	RY*(7)C2	3035	0.000272345	2.590750703 Hartree
54	RY*(8)C2	3036	0.000167164	2.404154291 Hartree
55	RY*(9)C2	3037	0.000047838	3.900923431 Hartree
56	RY*(10)C2	3038	0.000014160	2.876285216 Hartree
57	RY*(1)C3	3039	0.004396689	1.344221534 Hartree
58	RY*(2)C3	3040	0.003486456	0.915807862 Hartree
59	RY*(3)C3	3041	0.001506906	1.316577296 Hartree
60	RY*(4)C3	3042	0.000365950	1.535939273 Hartree
61	RY*(5)C3	3043	0.000272021	1.261435473 Hartree
62	RY*(6)C3	3044	0.000083931	2.499201086 Hartree
63	RY*(7)C3	3045	0.000035869	3.847051354 Hartree
64	RY*(8)C3	3046	0.000035967	2.358787987 Hartree
65	RY*(9)C3	3047	0.000021692	1.922899783 Hartree
66	RY*(10)C3	3048	0.000008764	2.909657106 Hartree
67	RY*(1)C4	3049	0.004229152	1.416474566 Hartree
68	RY*(2)C4	3050	0.002333741	0.895306172 Hartree
69	RY*(3)C4	3051	0.000878216	1.145636803 Hartree
70	RY*(4)C4	3052	0.000428769	1.719031043 Hartree
71	RY*(5)C4	3053	0.000247303	1.255424283 Hartree
72	RY*(6)C4	3054	0.000086995	2.518981995 Hartree
73	RY*(7)C4	3055	0.000039098	3.937673817 Hartree
74	RY*(8)C4	3056	0.000016279	2.257262545 Hartree
75	RY*(9)C4	3057	0.000021059	1.919944236 Hartree
76	RY*(10)C4	3058	0.000009371	2.828888387 Hartree
77	RY*(1)C5	3059	0.005718329	1.268376981 Hartree
78	RY*(2)C5	3060	0.005407148	1.413763480 Hartree
79	RY*(3)C5	3061	0.002226453	1.595811294 Hartree
80	RY*(4)C5	3062	0.000460652	2.072953994 Hartree
81	RY*(5)C5	3063	0.000217601	1.217978806 Hartree
82	RY*(6)C5	3064	0.000134609	2.544652773 Hartree
83	RY*(7)C5	3065	0.000052681	3.524038974 Hartree
84	RY*(8)C5	3066	0.000054558	2.534504541 Hartree
85	RY*(9)C5	3067	0.000025548	1.267101542 Hartree
86	RY*(10)C5	3068	0.000004274	3.121215840 Hartree
87	RY*(1)C6	3069	0.004211652	1.420858303 Hartree
88	RY*(2)C6	3070	0.002306551	0.895809572 Hartree
89	RY*(3)C6	3071	0.000911668	1.150753372 Hartree
90	RY*(4)C6	3072	0.000393751	1.716796294 Hartree
91	RY*(5)C6	3073	0.000242774	1.242757519 Hartree
92	RY*(6)C6	3074	0.000087521	2.530001181 Hartree
93	RY*(7)C6	3075	0.000038816	3.982780324 Hartree
94	RY*(8)C6	3076	0.000016833	2.268886139 Hartree
95	RY*(9)C6	3077	0.000021317	1.923900737 Hartree
96	RY*(10)C6	3078	0.000009324	2.787668748 Hartree
97	RY*(1)H7	3079	0.001066930	0.701433840 Hartree
98	RY*(1)C8	3080	0.002149280	1.253462723 Hartree
99	RY*(2)C8	3081	0.001135504	0.851842085 Hartree
100	RY*(3)C8	3082	0.000316306	0.805821605 Hartree
101	RY*(4)C8	3083	0.000035036	1.263191258 Hartree
102	RY*(5)C8	3084	0.000018950	2.460607586 Hartree
103	RY*(6)C8	3085	0.000002593	2.256603095 Hartree
104	RY*(7)C8	3086	0.000007465	1.858130967 Hartree
105	RY*(8)C8	3087	0.000001994	1.912184446 Hartree
106	RY*(9)C8	3088	0.000000698	4.090898601 Hartree
107	RY*(10)C8	3089	0.000003001	2.078940751 Hartree
108	RY*(1)H9	3090	0.000686732	0.750002908 Hartree
109	RY*(1)H10	3091	0.000680187	0.750179128 Hartree
110	RY*(1)H11	3092	0.001085524	0.699189378 Hartree
111	RY*(1)H12	3093	0.001936388	0.714940123 Hartree
112	RY*(1)N13	3094	0.013095533	1.234389580 Hartree
113	RY*(2)N13	3095	0.005734049	1.774815218 Hartree
114	RY*(3)N13	3096	0.003662289	1.988498314 Hartree
115	RY*(4)N13	3097	0.002997124	2.033454463 Hartree
116	RY*(5)N13	3098	0.002069834	1.836938837 Hartree
117	RY*(6)N13	3099	0.001180523	2.498372164 Hartree
118	RY*(7)N13	3100	0.000187897	1.682888009 Hartree
119	RY*(8)N13	3101	0.000144016	1.210614850 Hartree
120	RY*(9)N13	3102	0.000085859	3.047984686 Hartree
121	RY*(10)N13	3103	0.000006306	3.092098893 Hartree
122	RY*(1)O14	3104	0.002342332	1.254329322 Hartree
123	RY*(2)O14	3105	0.002183639	1.208520035 Hartree
124	RY*(3)O14	3106	0.000604831	1.830891206 Hartree
125	RY*(4)O14	3107	0.000053052	1.707568092 Hartree
126	RY*(5)O14	3108	0.000046699	2.019162446 Hartree
127	RY*(6)O14	3109	0.000007529	1.970469411 Hartree
128	RY*(7)O14	3110	0.000015134	3.151708076 Hartree
129	RY*(8)O14	3111	0.000013546	2.473947305 Hartree
130	RY*(9)O14	3112	0.000002893	2.105300838 Hartree
131	RY*(10)O14	3113	0.000001032	2.558470107 Hartree
132	RY*(1)O15	3114	0.001430533	1.708882696 Hartree
133	RY*(2)O15	3115	0.000852009	1.253673319 Hartree
134	RY*(3)O15	3116	0.000757864	1.214575295 Hartree
135	RY*(4)O15	3117	0.000026686	1.893614490 Hartree
136	RY*(5)O15	3118	0.000024812	2.052233710 Hartree
137	RY*(6)O15	3119	0.000004351	3.514226739 Hartree
138	RY*(7)O15	3120	0.000001883	2.062389271 Hartree
139	RY*(8)O15	3121	0.000004414	1.811116829 Hartree
140	RY*(9)O15	3122	0.000010457	2.395263509 Hartree
141	RY*(10)O15	3123	0.000001390	2.203476180 Hartree
142	RY*(1)H16	3124	0.002262422	0.725441647 Hartree
143	BD*(1)C1-C2		0.018362429	0.686605488 Hartree
144	BD*(1)C1-C6		0.012483094	0.692694796 Hartree
145	BD*(2)C1-C6		0.259532208	0.174524799 Hartree
146	BD*(1)C1-H16		0.013190728	0.616278405 Hartree
147	BD*(1)C2-C3		0.018904333	0.684301292 Hartree
148	BD*(1)C2-N13		0.082382624	0.428319160 Hartree
149	BD*(2)C2-N13		0.741349003	0.066948098 Hartree
150	BD*(1)C3-C4		0.012264323	0.689647494 Hartree
151	BD*(2)C3-C4		0.267325736	0.170962272 Hartree
152	BD*(1)C3-H12		0.012941822	0.606500441 Hartree
153	BD*(1)C4-C5		0.019180225	0.696894531 Hartree
154	BD*(1)C4-H11		0.011598079	0.599085168 Hartree
155	BD*(1)C5-C6		0.019230126	0.698012876 Hartree
156	BD*(1)C5-C8		0.013240587	0.560978737 Hartree
157	BD*(2)C5-C8		0.434394257	0.152492800 Hartree
158	BD*(1)C6-H7		0.011572667	0.601382352 Hartree
159	BD*(1)C8-H9		0.002090171	0.617557584 Hartree
160	BD*(1)C8-H10		0.002061735	0.617910457 Hartree
161	BD*(1)N13-O14		0.032060164	0.562309113 Hartree
162	BD*(1)N13-O15		0.098302105	0.305596255 Hartree

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IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU

WebMO Job Summary

609263: C7H6O2N(-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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