WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₁₀H₉N
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-441.246179609 Hartree
Dipole Moment	1.9813 Debye
Server	batch (390312)
CPU time	78 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.8353422	0.09457683555
b	0.8241270	0.02748991771
c	0.6389215	0.02131212721

Partial Charges

Atom	Symbol	Charge
1	C	-0.141478
2	C	-0.134634
3	C	-0.197731
4	C	0.140744
5	C	0.133681
6	C	-0.192176
7	H	0.124240
8	C	-0.200666
9	C	-0.168418
10	C	0.313922
11	C	-0.258964
12	H	0.112706
13	N	-0.790142
14	H	0.319310
15	H	0.320250
16	H	0.120021
17	H	0.128642
18	H	0.122193
19	H	0.124752
20	H	0.123746

Molecular Orbitals

Display Range		- / 183
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.34166 Hartree
2	-	2	-10.22642 Hartree
3	-	2	-10.18985 Hartree
4	-	2	-10.18724 Hartree
5	-	2	-10.18548 Hartree
6	-	2	-10.18476 Hartree
7	-	2	-10.18193 Hartree
8	-	2	-10.18178 Hartree
9	-	2	-10.17929 Hartree
10	-	2	-10.17879 Hartree
11	-	2	-10.17542 Hartree
12	-	2	-0.91740 Hartree
13	-	2	-0.85627 Hartree
14	-	2	-0.80104 Hartree
15	-	2	-0.76118 Hartree
16	-	2	-0.72479 Hartree
17	-	2	-0.70509 Hartree
18	-	2	-0.62110 Hartree
19	-	2	-0.60116 Hartree
20	-	2	-0.58893 Hartree
21	-	2	-0.52212 Hartree
22	-	2	-0.51301 Hartree
23	-	2	-0.50296 Hartree
24	-	2	-0.47334 Hartree
25	-	2	-0.44339 Hartree
26	-	2	-0.43196 Hartree
27	-	2	-0.41470 Hartree
28	-	2	-0.40593 Hartree
29	-	2	-0.40101 Hartree
30	-	2	-0.38654 Hartree
31	-	2	-0.36513 Hartree
32	-	2	-0.34580 Hartree
33	-	2	-0.33577 Hartree
34	-	2	-0.32252 Hartree
35	-	2	-0.28862 Hartree
36	-	2	-0.26699 Hartree
37	-	2	-0.22030 Hartree
38	-	2	-0.19031 Hartree
39	-	0	-0.02675 Hartree
40	-	0	0.00720 Hartree
41	-	0	0.04317 Hartree
42	-	0	0.07803 Hartree
43	-	0	0.10295 Hartree
44	-	0	0.11435 Hartree
45	-	0	0.11709 Hartree
46	-	0	0.12854 Hartree
47	-	0	0.14204 Hartree
48	-	0	0.17545 Hartree
49	-	0	0.17728 Hartree
50	-	0	0.19347 Hartree
51	-	0	0.20605 Hartree
52	-	0	0.21218 Hartree
53	-	0	0.24541 Hartree
54	-	0	0.27800 Hartree
55	-	0	0.30149 Hartree
56	-	0	0.32066 Hartree
57	-	0	0.32979 Hartree
58	-	0	0.34330 Hartree
59	-	0	0.35161 Hartree
60	-	0	0.38231 Hartree
61	-	0	0.47687 Hartree
62	-	0	0.50380 Hartree
63	-	0	0.51957 Hartree
64	-	0	0.52394 Hartree
65	-	0	0.52968 Hartree
66	-	0	0.54593 Hartree
67	-	0	0.55378 Hartree
68	-	0	0.56396 Hartree
69	-	0	0.57563 Hartree
70	-	0	0.58218 Hartree
71	-	0	0.59579 Hartree
72	-	0	0.60355 Hartree
73	-	0	0.61672 Hartree
74	-	0	0.61837 Hartree
75	-	0	0.62443 Hartree
76	-	0	0.62907 Hartree
77	-	0	0.63306 Hartree
78	-	0	0.63429 Hartree
79	-	0	0.65151 Hartree
80	-	0	0.68427 Hartree
81	-	0	0.68541 Hartree
82	-	0	0.69742 Hartree
83	-	0	0.71286 Hartree
84	-	0	0.76859 Hartree
85	-	0	0.80943 Hartree
86	-	0	0.82941 Hartree
87	-	0	0.83265 Hartree
88	-	0	0.84442 Hartree
89	-	0	0.84603 Hartree
90	-	0	0.85229 Hartree
91	-	0	0.86082 Hartree
92	-	0	0.87690 Hartree
93	-	0	0.88723 Hartree
94	-	0	0.90197 Hartree
95	-	0	0.91064 Hartree
96	-	0	0.93552 Hartree
97	-	0	0.95382 Hartree
98	-	0	0.96219 Hartree
99	-	0	0.98575 Hartree
100	-	0	1.01665 Hartree
101	-	0	1.02278 Hartree
102	-	0	1.04983 Hartree
103	-	0	1.06655 Hartree
104	-	0	1.09716 Hartree
105	-	0	1.13039 Hartree
106	-	0	1.14598 Hartree
107	-	0	1.17813 Hartree
108	-	0	1.21127 Hartree
109	-	0	1.25106 Hartree
110	-	0	1.26179 Hartree
111	-	0	1.26602 Hartree
112	-	0	1.33837 Hartree
113	-	0	1.36131 Hartree
114	-	0	1.40021 Hartree
115	-	0	1.41870 Hartree
116	-	0	1.43197 Hartree
117	-	0	1.46498 Hartree
118	-	0	1.47963 Hartree
119	-	0	1.48399 Hartree
120	-	0	1.49689 Hartree
121	-	0	1.50701 Hartree
122	-	0	1.51353 Hartree
123	-	0	1.52698 Hartree
124	-	0	1.57871 Hartree
125	-	0	1.74045 Hartree
126	-	0	1.76327 Hartree
127	-	0	1.78103 Hartree
128	-	0	1.85609 Hartree
129	-	0	1.86233 Hartree
130	-	0	1.87204 Hartree
131	-	0	1.90738 Hartree
132	-	0	1.91330 Hartree
133	-	0	1.93779 Hartree
134	-	0	1.94091 Hartree
135	-	0	1.95134 Hartree
136	-	0	1.96015 Hartree
137	-	0	1.97461 Hartree
138	-	0	2.02382 Hartree
139	-	0	2.04300 Hartree
140	-	0	2.05819 Hartree
141	-	0	2.08733 Hartree
142	-	0	2.14330 Hartree
143	-	0	2.17032 Hartree
144	-	0	2.18377 Hartree
145	-	0	2.20442 Hartree
146	-	0	2.20971 Hartree
147	-	0	2.26365 Hartree
148	-	0	2.28895 Hartree
149	-	0	2.30942 Hartree
150	-	0	2.32854 Hartree
151	-	0	2.34633 Hartree
152	-	0	2.35981 Hartree
153	-	0	2.41334 Hartree
154	-	0	2.45480 Hartree
155	-	0	2.46560 Hartree
156	-	0	2.51511 Hartree
157	-	0	2.62369 Hartree
158	-	0	2.62989 Hartree
159	-	0	2.64022 Hartree
160	-	0	2.65829 Hartree
161	-	0	2.68914 Hartree
162	-	0	2.73239 Hartree
163	-	0	2.76231 Hartree
164	-	0	2.78204 Hartree
165	-	0	2.82150 Hartree
166	-	0	2.87730 Hartree
167	-	0	2.89034 Hartree
168	-	0	2.92803 Hartree
169	-	0	3.01394 Hartree
170	-	0	3.11892 Hartree
171	-	0	3.36254 Hartree
172	-	0	3.48511 Hartree
173	-	0	3.83819 Hartree
174	-	0	4.08872 Hartree
175	-	0	4.10258 Hartree
176	-	0	4.12617 Hartree
177	-	0	4.13404 Hartree
178	-	0	4.16224 Hartree
179	-	0	4.27247 Hartree
180	-	0	4.36966 Hartree
181	-	0	4.41070 Hartree
182	-	0	4.54510 Hartree
183	-	0	4.81842 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.25149
2	C	-0.23169
3	C	-0.22145
4	C	-0.03913
5	C	-0.07943
6	C	-0.20484
7	H	0.23282
8	C	-0.19301
9	C	-0.26734
10	C	0.17187
11	C	-0.27510
12	H	0.22763
13	N	-0.83632
14	H	0.39636
15	H	0.39718
16	H	0.23293
17	H	0.23587
18	H	0.23231
19	H	0.23637
20	H	0.23646

Natural Atomic Orbitals

Display Range		- / 183
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996335	-10.178808908 Hartree
2	C1 Val(2s)	0.964632975	-0.079270871 Hartree
3	C1 Ryd(3s)	0.000466786	1.369507141 Hartree
4	C1 Ryd(4s)	0.000047086	3.932525170 Hartree
5	C1 Val(2p)	1.182074169	-0.022656145 Hartree
6	C1 Ryd(3p)	0.004838606	1.089048771 Hartree
7	C1 Val(2p)	1.069522430	0.011004462 Hartree
8	C1 Ryd(3p)	0.004220047	0.763706585 Hartree
9	C1 Val(2p)	1.021283770	-0.090804196 Hartree
10	C1 Ryd(3p)	0.000959078	0.634368427 Hartree
11	C1 Ryd(3d)	0.000898685	2.388750244 Hartree
12	C1 Ryd(3d)	0.000386638	1.832796664 Hartree
13	C1 Ryd(3d)	0.000495406	1.935662006 Hartree
14	C1 Ryd(3d)	0.000937156	2.375302860 Hartree
15	C1 Ryd(3d)	0.000732575	2.262757475 Hartree
16	C2 Cor(1s)	1.999996346	-10.181845899 Hartree
17	C2 Val(2s)	0.965980760	-0.080819569 Hartree
18	C2 Ryd(3s)	0.000468619	1.364284558 Hartree
19	C2 Ryd(4s)	0.000047942	3.937621676 Hartree
20	C2 Val(2p)	1.144571054	-0.009361244 Hartree
21	C2 Ryd(3p)	0.004580590	0.956433303 Hartree
22	C2 Val(2p)	1.109390910	-0.003747533 Hartree
23	C2 Ryd(3p)	0.004449180	0.897572664 Hartree
24	C2 Val(2p)	0.997942334	-0.091084432 Hartree
25	C2 Ryd(3p)	0.000740556	0.633678605 Hartree
26	C2 Ryd(3d)	0.001057944	2.371347082 Hartree
27	C2 Ryd(3d)	0.000490040	1.877235528 Hartree
28	C2 Ryd(3d)	0.000448394	1.886937780 Hartree
29	C2 Ryd(3d)	0.000789804	2.391069167 Hartree
30	C2 Ryd(3d)	0.000734926	2.259158235 Hartree
31	C3 Cor(1s)	1.999996392	-10.179304449 Hartree
32	C3 Val(2s)	0.953386306	-0.070639401 Hartree
33	C3 Ryd(3s)	0.000545236	1.315918608 Hartree
34	C3 Ryd(4s)	0.000063458	4.001769756 Hartree
35	C3 Val(2p)	1.059493901	0.018343587 Hartree
36	C3 Ryd(3p)	0.003474368	0.767393731 Hartree
37	C3 Val(2p)	1.182209431	-0.028600860 Hartree
38	C3 Ryd(3p)	0.004803207	1.143073315 Hartree
39	C3 Val(2p)	1.013345012	-0.091519581 Hartree
40	C3 Ryd(3p)	0.000712507	0.636695305 Hartree
41	C3 Ryd(3d)	0.000842692	2.396080245 Hartree
42	C3 Ryd(3d)	0.000575292	1.959497657 Hartree
43	C3 Ryd(3d)	0.000295733	1.816978454 Hartree
44	C3 Ryd(3d)	0.000990302	2.413448056 Hartree
45	C3 Ryd(3d)	0.000713598	2.283549215 Hartree
46	C4 Cor(1s)	1.999996607	-10.189799961 Hartree
47	C4 Val(2s)	0.871814336	-0.029523016 Hartree
48	C4 Ryd(3s)	0.000313146	1.127427236 Hartree
49	C4 Ryd(4s)	0.000069795	4.245318415 Hartree
50	C4 Val(2p)	1.088187464	0.007426450 Hartree
51	C4 Ryd(3p)	0.004457292	1.265556171 Hartree
52	C4 Val(2p)	1.079449364	0.008854934 Hartree
53	C4 Ryd(3p)	0.005061514	1.193959421 Hartree
54	C4 Val(2p)	0.986246189	-0.083315894 Hartree
55	C4 Ryd(3p)	0.000289146	0.720191759 Hartree
56	C4 Ryd(3d)	0.000719229	2.498658203 Hartree
57	C4 Ryd(3d)	0.000768752	1.941438816 Hartree
58	C4 Ryd(3d)	0.000466428	1.933743102 Hartree
59	C4 Ryd(3d)	0.000778648	2.535930297 Hartree
60	C4 Ryd(3d)	0.000508433	2.361213622 Hartree
61	C5 Cor(1s)	1.999996627	-10.184742098 Hartree
62	C5 Val(2s)	0.871453475	-0.029845775 Hartree
63	C5 Ryd(3s)	0.000292939	1.161135486 Hartree
64	C5 Ryd(4s)	0.000066784	4.214960689 Hartree
65	C5 Val(2p)	1.090608365	0.005700785 Hartree
66	C5 Ryd(3p)	0.004267827	1.264287772 Hartree
67	C5 Val(2p)	1.076708079	0.009062857 Hartree
68	C5 Ryd(3p)	0.004827311	1.191021555 Hartree
69	C5 Val(2p)	1.027712956	-0.084790521 Hartree
70	C5 Ryd(3p)	0.000432575	0.722558950 Hartree
71	C5 Ryd(3d)	0.000739775	2.500187415 Hartree
72	C5 Ryd(3d)	0.000605374	1.941873416 Hartree
73	C5 Ryd(3d)	0.000434073	1.933555461 Hartree
74	C5 Ryd(3d)	0.000773889	2.533413875 Hartree
75	C5 Ryd(3d)	0.000505776	2.357816432 Hartree
76	C6 Cor(1s)	1.999996393	-10.181741839 Hartree
77	C6 Val(2s)	0.953951843	-0.070544321 Hartree
78	C6 Ryd(3s)	0.000535547	1.332694435 Hartree
79	C6 Ryd(4s)	0.000064350	3.981593880 Hartree
80	C6 Val(2p)	1.053225044	0.020066805 Hartree
81	C6 Ryd(3p)	0.003463281	0.742014490 Hartree
82	C6 Val(2p)	1.191645270	-0.030941286 Hartree
83	C6 Ryd(3p)	0.004824524	1.160957004 Hartree
84	C6 Val(2p)	0.993087732	-0.091349625 Hartree
85	C6 Ryd(3p)	0.000573474	0.635380764 Hartree
86	C6 Ryd(3d)	0.000773565	2.424740262 Hartree
87	C6 Ryd(3d)	0.000585057	1.957042020 Hartree
88	C6 Ryd(3d)	0.000346952	1.819232540 Hartree
89	C6 Ryd(3d)	0.001050027	2.383288429 Hartree
90	C6 Ryd(3d)	0.000713474	2.282421040 Hartree
91	H7 Val(1s)	0.766092831	0.109651109 Hartree
92	H7 Ryd(2s)	0.001088281	0.592122810 Hartree
93	C8 Cor(1s)	1.999996366	-10.187131315 Hartree
94	C8 Val(2s)	0.951919328	-0.073089735 Hartree
95	C8 Ryd(3s)	0.000594283	1.326188029 Hartree
96	C8 Ryd(4s)	0.000070705	3.984349121 Hartree
97	C8 Val(2p)	1.058741237	0.015530550 Hartree
98	C8 Ryd(3p)	0.003571831	0.758963253 Hartree
99	C8 Val(2p)	1.186171551	-0.034009577 Hartree
100	C8 Ryd(3p)	0.004981869	1.149904740 Hartree
101	C8 Val(2p)	0.982961879	-0.095130182 Hartree
102	C8 Ryd(3p)	0.000487760	0.631589047 Hartree
103	C8 Ryd(3d)	0.000811077	2.391965650 Hartree
104	C8 Ryd(3d)	0.000705192	1.959103760 Hartree
105	C8 Ryd(3d)	0.000285191	1.810762470 Hartree
106	C8 Ryd(3d)	0.001001347	2.415560664 Hartree
107	C8 Ryd(3d)	0.000713973	2.287047948 Hartree
108	C9 Cor(1s)	1.999996363	-10.185509096 Hartree
109	C9 Val(2s)	0.957695664	-0.083104414 Hartree
110	C9 Ryd(3s)	0.000546109	1.305642119 Hartree
111	C9 Ryd(4s)	0.000060032	4.007121943 Hartree
112	C9 Val(2p)	1.152325703	-0.021093034 Hartree
113	C9 Ryd(3p)	0.004187517	0.982937070 Hartree
114	C9 Val(2p)	1.094008780	-0.012512670 Hartree
115	C9 Ryd(3p)	0.003925713	0.901298256 Hartree
116	C9 Val(2p)	1.050367155	-0.101029094 Hartree
117	C9 Ryd(3p)	0.000825544	0.633905565 Hartree
118	C9 Ryd(3d)	0.000969298	2.388430673 Hartree
119	C9 Ryd(3d)	0.000475916	1.871855834 Hartree
120	C9 Ryd(3d)	0.000387919	1.885642255 Hartree
121	C9 Ryd(3d)	0.000815377	2.382724431 Hartree
122	C9 Ryd(3d)	0.000757289	2.278133928 Hartree
123	C10 Cor(1s)	1.999996561	-10.226383860 Hartree
124	C10 Val(2s)	0.847409786	-0.053144009 Hartree
125	C10 Ryd(3s)	0.000949884	1.051781191 Hartree
126	C10 Ryd(4s)	0.000111824	4.152127430 Hartree
127	C10 Val(2p)	0.925686180	0.015537942 Hartree
128	C10 Ryd(3p)	0.005085788	1.019251520 Hartree
129	C10 Val(2p)	1.066717104	-0.003142848 Hartree
130	C10 Ryd(3p)	0.004157400	0.946627748 Hartree
131	C10 Val(2p)	0.972001288	-0.095514505 Hartree
132	C10 Ryd(3p)	0.001089120	0.674389324 Hartree
133	C10 Ryd(3d)	0.000982283	2.468496078 Hartree
134	C10 Ryd(3d)	0.001638143	1.965701611 Hartree
135	C10 Ryd(3d)	0.000679340	1.930062621 Hartree
136	C10 Ryd(3d)	0.001084350	2.467077331 Hartree
137	C10 Ryd(3d)	0.000543320	2.318670300 Hartree
138	C11 Cor(1s)	1.999996400	-10.175396464 Hartree
139	C11 Val(2s)	0.940834930	-0.064553196 Hartree
140	C11 Ryd(3s)	0.000527159	1.414083878 Hartree
141	C11 Ryd(4s)	0.000067957	3.933528188 Hartree
142	C11 Val(2p)	1.053005310	0.014549563 Hartree
143	C11 Ryd(3p)	0.002995222	0.777995909 Hartree
144	C11 Val(2p)	1.181421424	-0.032609195 Hartree
145	C11 Ryd(3p)	0.004130973	1.182328184 Hartree
146	C11 Val(2p)	1.087984805	-0.095683366 Hartree
147	C11 Ryd(3p)	0.000850928	0.641292546 Hartree
148	C11 Ryd(3d)	0.000808210	2.420386992 Hartree
149	C11 Ryd(3d)	0.000472208	1.957032545 Hartree
150	C11 Ryd(3d)	0.000378657	1.826637054 Hartree
151	C11 Ryd(3d)	0.000894453	2.406654034 Hartree
152	C11 Ryd(3d)	0.000734156	2.315464806 Hartree
153	H12 Val(1s)	0.771125779	0.099174491 Hartree
154	H12 Ryd(2s)	0.001239356	0.601782433 Hartree
155	N13 Cor(1s)	1.999999101	-14.341626467 Hartree
156	N13 Val(2s)	1.362258112	-0.446396642 Hartree
157	N13 Ryd(3s)	0.000123587	1.727047099 Hartree
158	N13 Ryd(4s)	0.000017442	3.564983794 Hartree
159	N13 Val(2p)	1.320915360	-0.183107681 Hartree
160	N13 Ryd(3p)	0.002225012	0.819733338 Hartree
161	N13 Val(2p)	1.381487777	-0.199447819 Hartree
162	N13 Ryd(3p)	0.001851734	1.027421692 Hartree
163	N13 Val(2p)	1.757830007	-0.235993578 Hartree
164	N13 Ryd(3p)	0.003430208	0.772907341 Hartree
165	N13 Ryd(3d)	0.000614161	2.206157068 Hartree
166	N13 Ryd(3d)	0.001407618	1.946675424 Hartree
167	N13 Ryd(3d)	0.001712886	2.012631552 Hartree
168	N13 Ryd(3d)	0.000969366	2.276543438 Hartree
169	N13 Ryd(3d)	0.001480857	2.018477163 Hartree
170	H14 Val(1s)	0.602263012	0.139897616 Hartree
171	H14 Ryd(2s)	0.001374965	0.609972435 Hartree
172	H15 Val(1s)	0.601481423	0.142215730 Hartree
173	H15 Ryd(2s)	0.001343303	0.608098103 Hartree
174	H16 Val(1s)	0.766078349	0.099626495 Hartree
175	H16 Ryd(2s)	0.000994322	0.585686193 Hartree
176	H17 Val(1s)	0.763055084	0.107210017 Hartree
177	H17 Ryd(2s)	0.001070472	0.589330110 Hartree
178	H18 Val(1s)	0.766612701	0.110606381 Hartree
179	H18 Ryd(2s)	0.001082183	0.593789917 Hartree
180	H19 Val(1s)	0.762818909	0.115157175 Hartree
181	H19 Ryd(2s)	0.000809721	0.584104376 Hartree
182	H20 Val(1s)	0.762746261	0.116493812 Hartree
183	H20 Ryd(2s)	0.000789410	0.583851246 Hartree

Natural Hybrid Orbitals

Display Range		- / 183
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996335	-10.178808908 Hartree
2	CR(1)C2 s(100.00%)	1.999996346	-10.181845899 Hartree
3	CR(1)C3 s(100.00%)	1.999996392	-10.179304449 Hartree
4	CR(1)C4 s(100.00%)	1.999996607	-10.189799961 Hartree
5	CR(1)C5 s(100.00%)	1.999996627	-10.184742098 Hartree
6	CR(1)C6 s(100.00%)	1.999996393	-10.181741839 Hartree
7	CR(1)C8 s(100.00%)	1.999996366	-10.187131315 Hartree
8	CR(1)C9 s(100.00%)	1.999996363	-10.185509096 Hartree
9	CR(1)C10 s(100.00%)	1.999996561	-10.226383860 Hartree
10	CR(1)C11 s(100.00%)	1.999996400	-10.175396464 Hartree
11	CR(1)N13 s(100.00%)	1.999999101	-14.341626467 Hartree
12	LP(1)N13 s(13.06%)p6.65(86.86%)d0.01(0.07%)	1.850019014	-0.274832737 Hartree
13	BD(1)C1(C2) 1s(34.55%)p1.89(65.38%)d0.00(0.06%)	0.996875772	0.003823083 Hartree
14	BD(1)C2(C1) 2s(34.70%)p1.88(65.23%)d0.00(0.06%)	0.999050504	0.002419527 Hartree
15	BD(1)C1(C6) 1s(36.19%)p1.76(63.75%)d0.00(0.07%)	0.991752500	0.025578926 Hartree
16	BD(1)C6(C1) 6s(36.56%)p1.73(63.38%)d0.00(0.06%)	1.001983277	0.020908384 Hartree
17	BD(2)C1(C6) 1s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.021855334	-0.091642706 Hartree
18	BD(2)C6(C1) 6s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.993411697	-0.091206365 Hartree
19	BD(1)C1(H20) 1s(29.19%)p2.42(70.74%)d0.00(0.07%)	1.232573641	-0.101781954 Hartree
20	BD(1)H20(C1) 20s(100.00%)	0.762744816	0.117238103 Hartree
21	BD(1)C2(C3) 2s(36.33%)p1.75(63.61%)d0.00(0.07%)	0.993577009	0.024540301 Hartree
22	BD(1)C3(C2) 3s(36.56%)p1.73(63.37%)d0.00(0.06%)	1.000253790	0.021880006 Hartree
23	BD(2)C2(C3) 2s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.998442416	-0.091787372 Hartree
24	BD(2)C3(C2) 3s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.013731180	-0.091507053 Hartree
25	BD(1)C2(H19) 2s(28.90%)p2.46(71.02%)d0.00(0.08%)	1.232225132	-0.102629824 Hartree
26	BD(1)H19(C2) 19s(100.00%)	0.762817433	0.115909356 Hartree
27	BD(1)C3(C4) 3s(34.58%)p1.89(65.35%)d0.00(0.07%)	0.970301402	0.016630051 Hartree
28	BD(1)C4(C3) 4s(33.59%)p1.98(66.37%)d0.00(0.05%)	1.025655141	-0.008864590 Hartree
29	BD(1)C3(H18) 3s(28.78%)p2.47(71.15%)d0.00(0.07%)	1.228805610	-0.102275602 Hartree
30	BD(1)H18(C3) 18s(100.00%)	0.766609849	0.111637261 Hartree
31	BD(1)C4(C5) 4s(32.41%)p2.08(67.54%)d0.00(0.05%)	0.999841990	0.003600862 Hartree
32	BD(1)C5(C4) 5s(32.42%)p2.08(67.52%)d0.00(0.05%)	0.997168912	0.004445961 Hartree
33	BD(2)C4(C5) 4s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.986098663	-0.082069390 Hartree
34	BD(2)C5(C4) 5s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.027584729	-0.084053719 Hartree
35	BD(1)C4(C11) 4s(33.90%)p1.95(66.05%)d0.00(0.05%)	1.015917376	-0.003791727 Hartree
36	BD(1)C11(C4) 11s(35.54%)p1.81(64.40%)d0.00(0.06%)	0.975809163	0.018241247 Hartree
37	BD(1)C5(C6) 5s(34.06%)p1.93(65.90%)d0.00(0.05%)	1.024604851	-0.007251575 Hartree
38	BD(1)C6(C5) 6s(34.67%)p1.88(65.26%)d0.00(0.07%)	0.971918831	0.018194915 Hartree
39	BD(1)C5(C8) 5s(33.42%)p1.99(66.53%)d0.00(0.05%)	1.018919742	-0.007424904 Hartree
40	BD(1)C8(C5) 8s(34.82%)p1.87(65.11%)d0.00(0.06%)	0.977544964	0.011976468 Hartree
41	BD(1)C6(H7) 6s(28.69%)p2.48(71.23%)d0.00(0.08%)	1.229159187	-0.103501442 Hartree
42	BD(1)H7(C6) 7s(100.00%)	0.766089895	0.110696576 Hartree
43	BD(1)C8(C9) 8s(36.50%)p1.74(63.44%)d0.00(0.06%)	0.992350085	0.021130106 Hartree
44	BD(1)C9(C8) 9s(37.12%)p1.69(62.81%)d0.00(0.06%)	0.997889152	0.019316667 Hartree
45	BD(2)C8(C9) 8s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.983255701	-0.094753316 Hartree
46	BD(2)C9(C8) 9s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.050861689	-0.101261537 Hartree
47	BD(1)C8(H17) 8s(28.61%)p2.49(71.32%)d0.00(0.07%)	1.231203323	-0.107885508 Hartree
48	BD(1)H17(C8) 17s(100.00%)	0.763052287	0.108233677 Hartree
49	BD(1)C9(C10) 9s(33.99%)p1.94(65.94%)d0.00(0.07%)	0.982721996	-0.007498537 Hartree
50	BD(1)C10(C9) 10s(34.24%)p1.92(65.71%)d0.00(0.05%)	1.014633932	-0.023717856 Hartree
51	BD(1)C9(H16) 9s(28.81%)p2.47(71.12%)d0.00(0.07%)	1.227771787	-0.111514610 Hartree
52	BD(1)H16(C9) 16s(100.00%)	0.766076275	0.100511103 Hartree
53	BD(1)C10(C11) 10s(36.72%)p1.72(63.23%)d0.00(0.05%)	1.014283847	-0.000547990 Hartree
54	BD(1)C11(C10) 11s(35.82%)p1.79(64.11%)d0.00(0.07%)	0.980703351	0.019166868 Hartree
55	BD(2)C10(C11) 10s(0.01%)p1.00(99.94%)d0.00(0.05%)	0.972556022	-0.096698990 Hartree
56	BD(2)C11(C10) 11s(0.00%)p1.00(99.95%)d0.00(0.04%)	1.088307365	-0.095297434 Hartree
57	BD(1)C10(N13) 10s(28.86%)p2.46(71.05%)d0.00(0.10%)	0.814373642	-0.007150586 Hartree
58	BD(1)N13(C10) 13s(36.58%)p1.73(63.32%)d0.00(0.10%)	1.194466432	-0.229537595 Hartree
59	BD(1)C11(H12) 11s(28.57%)p2.50(71.35%)d0.00(0.07%)	1.222197847	-0.104249696 Hartree
60	BD(1)H12(C11) 12s(100.00%)	0.771122063	0.100343100 Hartree
61	BD(1)N13(H14) 13s(24.96%)p3.00(74.93%)d0.00(0.12%)	1.393152810	-0.276367020 Hartree
62	BD(1)H14(N13) 14s(100.00%)	0.602257679	0.141832955 Hartree
63	BD(1)N13(H15) 13s(25.28%)p2.95(74.61%)d0.00(0.12%)	1.394873957	-0.277092146 Hartree
64	BD(1)H15(N13) 15s(100.00%)	0.601476282	0.144113926 Hartree
65	RY(1)C1 s(0.06%)p99.99(92.67%)d99.99(7.26%)	0.004559676	1.284859344 Hartree
66	RY(2)C1 s(0.45%)p99.99(98.58%)d2.18(0.97%)	0.002323398	0.724588593 Hartree
67	RY(3)C1 s(0.00%)p1.00(64.41%)d0.55(35.59%)	0.000744437	1.079442832 Hartree
68	RY(4)C1 s(0.00%)p1.00(28.95%)d2.45(71.05%)	0.000520385	1.566286528 Hartree
69	RY(5)C1 s(67.46%)p0.00(0.06%)d0.48(32.48%)	0.000138708	1.520782121 Hartree
70	RY(6)C1 s(31.53%)p0.05(1.43%)d2.13(67.04%)	0.000101612	1.916151451 Hartree
71	RY(7)C1 s(97.01%)p0.00(0.05%)d0.03(2.94%)	0.000043745	4.179450030 Hartree
72	RY(8)C1 s(0.00%)p1.00(6.69%)d13.94(93.31%)	0.000002560	1.758331919 Hartree
73	RY(9)C1 s(0.34%)p20.59(7.08%)d99.99(92.57%)	0.000003120	2.174362314 Hartree
74	RY(10)C1 s(3.22%)p0.08(0.26%)d30.01(96.53%)	0.000000521	2.362466111 Hartree
75	RY(1)C2 s(0.09%)p99.99(92.70%)d84.08(7.22%)	0.004600485	1.285155982 Hartree
76	RY(2)C2 s(0.58%)p99.99(98.45%)d1.66(0.97%)	0.002326328	0.727434296 Hartree
77	RY(3)C2 s(0.00%)p1.00(22.14%)d3.52(77.86%)	0.000738035	1.654798952 Hartree
78	RY(4)C2 s(0.00%)p1.00(70.30%)d0.42(29.70%)	0.000436925	0.998936855 Hartree
79	RY(5)C2 s(69.00%)p0.00(0.07%)d0.45(30.92%)	0.000138316	1.485360536 Hartree
80	RY(6)C2 s(29.76%)p0.05(1.55%)d2.31(68.69%)	0.000108117	1.932794901 Hartree
81	RY(7)C2 s(96.55%)p0.00(0.06%)d0.04(3.39%)	0.000043298	4.189809778 Hartree
82	RY(8)C2 s(0.25%)p28.34(7.11%)d99.99(92.63%)	0.000003025	2.077794733 Hartree
83	RY(9)C2 s(0.06%)p99.99(7.47%)d99.99(92.47%)	0.000003129	1.833750020 Hartree
84	RY(10)C2 s(3.77%)p0.09(0.33%)d25.41(95.90%)	0.000000335	2.371947137 Hartree
85	RY(1)C3 s(0.04%)p99.99(92.87%)d99.99(7.09%)	0.004615523	1.293824186 Hartree
86	RY(2)C3 s(0.26%)p99.99(97.20%)d9.69(2.54%)	0.002228984	0.792108145 Hartree
87	RY(3)C3 s(0.01%)p99.99(50.43%)d99.99(49.56%)	0.000668570	1.281287166 Hartree
88	RY(4)C3 s(0.01%)p99.99(45.61%)d99.99(54.37%)	0.000511675	1.342976335 Hartree
89	RY(5)C3 s(95.38%)p0.01(0.67%)d0.04(3.95%)	0.000187147	1.128044538 Hartree
90	RY(6)C3 s(8.66%)p0.26(2.23%)d10.28(89.10%)	0.000080586	2.406221950 Hartree
91	RY(7)C3 s(87.45%)p0.01(0.80%)d0.13(11.75%)	0.000045342	3.963822643 Hartree
92	RY(8)C3 s(0.03%)p99.99(3.99%)d99.99(95.99%)	0.000016191	1.789516690 Hartree
93	RY(9)C3 s(6.04%)p1.00(6.06%)d14.54(87.89%)	0.000003633	2.340340759 Hartree
94	RY(10)C3 s(2.18%)p0.14(0.31%)d44.75(97.51%)	0.000001410	2.379118273 Hartree
95	RY(1)C4 s(0.78%)p99.99(94.45%)d6.14(4.78%)	0.004934689	1.312056519 Hartree
96	RY(2)C4 s(0.01%)p99.99(93.84%)d99.99(6.14%)	0.004563681	1.385828491 Hartree
97	RY(3)C4 s(0.03%)p99.99(4.23%)d99.99(95.75%)	0.000828244	1.887756828 Hartree
98	RY(4)C4 s(0.00%)p1.00(4.17%)d22.99(95.83%)	0.000608049	1.880752225 Hartree
99	RY(5)C4 s(89.13%)p0.03(2.84%)d0.09(8.03%)	0.000257140	1.173627956 Hartree
100	RY(6)C4 s(0.82%)p99.99(90.82%)d10.19(8.36%)	0.000234125	0.828830707 Hartree
101	RY(7)C4 s(45.22%)p0.04(1.70%)d1.17(53.08%)	0.000128939	3.050328698 Hartree
102	RY(8)C4 s(52.61%)p0.04(2.32%)d0.86(45.08%)	0.000031240	3.371373908 Hartree
103	RY(9)C4 s(8.11%)p0.70(5.68%)d10.63(86.21%)	0.000028378	2.521265688 Hartree
104	RY(10)C4 s(3.40%)p0.00(0.02%)d28.45(96.59%)	0.000002083	2.406183341 Hartree
105	RY(1)C5 s(1.14%)p81.87(93.54%)d4.65(5.31%)	0.004703834	1.323537003 Hartree
106	RY(2)C5 s(0.03%)p99.99(93.64%)d99.99(6.33%)	0.004433701	1.382957291 Hartree
107	RY(3)C5 s(0.00%)p1.00(9.04%)d10.07(90.96%)	0.000625633	1.827684134 Hartree
108	RY(4)C5 s(0.00%)p1.00(9.82%)d9.18(90.18%)	0.000571940	1.812202683 Hartree
109	RY(5)C5 s(0.00%)p1.00(81.15%)d0.23(18.84%)	0.000401766	0.957347021 Hartree
110	RY(6)C5 s(90.62%)p0.03(2.68%)d0.07(6.70%)	0.000223090	1.135725992 Hartree
111	RY(7)C5 s(42.74%)p0.05(2.13%)d1.29(55.13%)	0.000130759	3.108196091 Hartree
112	RY(8)C5 s(28.57%)p0.14(4.14%)d2.36(67.29%)	0.000031364	2.911239691 Hartree
113	RY(9)C5 s(33.64%)p0.12(3.91%)d1.86(62.45%)	0.000027107	2.949089879 Hartree
114	RY(10)C5 s(3.35%)p0.00(0.01%)d28.88(96.64%)	0.000001770	2.407242848 Hartree
115	RY(1)C6 s(0.04%)p99.99(92.99%)d99.99(6.97%)	0.004639843	1.288465414 Hartree
116	RY(2)C6 s(0.45%)p99.99(97.00%)d5.68(2.55%)	0.002239589	0.788502112 Hartree
117	RY(3)C6 s(0.00%)p1.00(10.54%)d8.49(89.46%)	0.000708100	1.819688505 Hartree
118	RY(4)C6 s(0.00%)p1.00(83.70%)d0.19(16.30%)	0.000460348	0.820085181 Hartree
119	RY(5)C6 s(93.83%)p0.01(0.99%)d0.06(5.18%)	0.000180432	1.148823588 Hartree
120	RY(6)C6 s(8.23%)p0.26(2.18%)d10.89(89.59%)	0.000076281	2.356859047 Hartree
121	RY(7)C6 s(89.84%)p0.01(0.66%)d0.11(9.50%)	0.000046402	4.000766173 Hartree
122	RY(8)C6 s(0.00%)p1.00(5.81%)d16.22(94.19%)	0.000011965	1.771808576 Hartree
123	RY(9)C6 s(5.84%)p0.95(5.56%)d15.16(88.59%)	0.000003235	2.313463923 Hartree
124	RY(10)C6 s(1.84%)p0.40(0.73%)d53.03(97.43%)	0.000000952	2.393738425 Hartree
125	RY(1)H7 s(100.00%)	0.001091216	0.591077343 Hartree
126	RY(1)C8 s(0.06%)p99.99(93.05%)d99.99(6.89%)	0.004655630	1.292709768 Hartree
127	RY(2)C8 s(0.16%)p99.99(97.82%)d12.70(2.02%)	0.002468795	0.778958062 Hartree
128	RY(3)C8 s(0.11%)p69.35(7.76%)d99.99(92.12%)	0.000759561	1.856372792 Hartree
129	RY(4)C8 s(0.04%)p99.99(86.18%)d99.99(13.78%)	0.000403806	0.780862039 Hartree
130	RY(5)C8 s(92.95%)p0.00(0.39%)d0.07(6.66%)	0.000232764	1.195809390 Hartree
131	RY(6)C8 s(13.50%)p0.12(1.69%)d6.28(84.81%)	0.000074345	2.400639218 Hartree
132	RY(7)C8 s(86.53%)p0.01(0.86%)d0.15(12.61%)	0.000046827	3.936368481 Hartree
133	RY(8)C8 s(0.03%)p99.99(6.03%)d99.99(93.94%)	0.000015392	1.765816169 Hartree
134	RY(9)C8 s(5.62%)p0.71(3.96%)d16.10(90.42%)	0.000004553	2.269727721 Hartree
135	RY(10)C8 s(1.08%)p2.25(2.43%)d89.40(96.49%)	0.000001477	2.421004350 Hartree
136	RY(1)C9 s(0.20%)p99.99(92.91%)d33.77(6.89%)	0.004219889	1.267487289 Hartree
137	RY(2)C9 s(0.13%)p99.99(97.83%)d15.55(2.04%)	0.002347908	0.773647900 Hartree
138	RY(3)C9 s(0.46%)p99.99(71.35%)d60.66(28.18%)	0.000726821	0.981477540 Hartree
139	RY(4)C9 s(0.21%)p99.99(24.01%)d99.99(75.79%)	0.000474685	1.631639884 Hartree
140	RY(5)C9 s(85.69%)p0.00(0.42%)d0.16(13.89%)	0.000197274	1.252086254 Hartree
141	RY(6)C9 s(28.40%)p0.05(1.30%)d2.48(70.31%)	0.000074689	2.459412213 Hartree
142	RY(7)C9 s(78.38%)p0.01(0.73%)d0.27(20.90%)	0.000033348	3.777361631 Hartree
143	RY(8)C9 s(4.68%)p0.96(4.49%)d19.39(90.82%)	0.000018509	1.913074991 Hartree
144	RY(9)C9 s(0.17%)p40.52(6.82%)d99.99(93.01%)	0.000009539	2.194820169 Hartree
145	RY(10)C9 s(1.76%)p0.18(0.32%)d55.65(97.92%)	0.000000729	2.369903007 Hartree
146	RY(1)C10 s(0.39%)p99.99(92.91%)d17.24(6.70%)	0.004269104	1.071760974 Hartree
147	RY(2)C10 s(1.67%)p52.76(88.17%)d6.08(10.16%)	0.003939337	1.240299560 Hartree
148	RY(3)C10 s(5.47%)p1.32(7.20%)d15.95(87.32%)	0.001900444	1.829635116 Hartree
149	RY(4)C10 s(13.86%)p4.19(58.08%)d2.02(28.06%)	0.000946678	1.218723792 Hartree
150	RY(5)C10 s(3.01%)p3.20(9.63%)d29.06(87.36%)	0.000666442	1.826398540 Hartree
151	RY(6)C10 s(2.68%)p2.44(6.54%)d33.92(90.78%)	0.000268153	2.331147520 Hartree
152	RY(7)C10 s(64.57%)p0.34(21.65%)d0.21(13.78%)	0.000155227	1.001011545 Hartree
153	RY(8)C10 s(67.59%)p0.15(10.12%)d0.33(22.29%)	0.000091993	3.202463933 Hartree
154	RY(9)C10 s(37.85%)p0.15(5.52%)d1.50(56.63%)	0.000050141	2.917971089 Hartree
155	RY(10)C10 s(3.09%)p0.08(0.25%)d31.28(96.66%)	0.000000845	2.346625088 Hartree
156	RY(1)C11 s(0.72%)p99.99(92.75%)d9.11(6.53%)	0.004163367	1.282645309 Hartree
157	RY(2)C11 s(0.01%)p99.99(96.96%)d99.99(3.03%)	0.002283999	0.831644533 Hartree
158	RY(3)C11 s(0.05%)p99.99(89.69%)d99.99(10.26%)	0.000802741	0.764126782 Hartree
159	RY(4)C11 s(1.10%)p7.84(8.59%)d82.44(90.31%)	0.000511923	1.838597995 Hartree
160	RY(5)C11 s(97.50%)p0.01(0.93%)d0.02(1.57%)	0.000203150	1.147803232 Hartree
161	RY(6)C11 s(93.58%)p0.00(0.43%)d0.06(5.99%)	0.000047744	4.077677914 Hartree
162	RY(7)C11 s(0.04%)p68.75(2.99%)d99.99(96.97%)	0.000039907	2.337129328 Hartree
163	RY(8)C11 s(0.19%)p8.64(1.66%)d99.99(98.15%)	0.000027061	1.827416920 Hartree
164	RY(9)C11 s(5.24%)p1.10(5.77%)d16.99(88.99%)	0.000007570	2.343330109 Hartree
165	RY(10)C11 s(1.65%)p0.25(0.41%)d59.32(97.94%)	0.000001207	2.408874835 Hartree
166	RY(1)H12 s(100.00%)	0.001243072	0.600613824 Hartree
167	RY(1)N13 s(2.84%)p30.29(85.96%)d3.95(11.20%)	0.002008825	0.910528077 Hartree
168	RY(2)N13 s(0.38%)p99.99(87.64%)d31.56(11.98%)	0.001645012	1.142462725 Hartree
169	RY(3)N13 s(20.48%)p3.80(77.90%)d0.08(1.62%)	0.000105638	1.043920690 Hartree
170	RY(4)N13 s(1.92%)p3.83(7.35%)d47.32(90.74%)	0.000019422	2.103482288 Hartree
171	RY(5)N13 s(9.81%)p0.41(4.01%)d8.79(86.18%)	0.000014570	1.944592344 Hartree
172	RY(6)N13 s(1.94%)p2.54(4.92%)d48.11(93.15%)	0.000009606	1.924194421 Hartree
173	RY(7)N13 s(51.89%)p0.24(12.23%)d0.69(35.87%)	0.000004493	1.728164371 Hartree
174	RY(8)N13 s(10.61%)p0.92(9.73%)d7.51(79.66%)	0.000003362	2.054765587 Hartree
175	RY(9)N13 s(79.94%)p0.06(5.03%)d0.19(15.03%)	0.000000095	3.415606053 Hartree
176	RY(10)N13 s(20.34%)p0.27(5.51%)d3.65(74.16%)	0.000000892	2.097745131 Hartree
177	RY(1)H14 s(100.00%)	0.001380297	0.608037097 Hartree
178	RY(1)H15 s(100.00%)	0.001348443	0.606199907 Hartree
179	RY(1)H16 s(100.00%)	0.000996396	0.584801586 Hartree
180	RY(1)H17 s(100.00%)	0.001073269	0.588306450 Hartree
181	RY(1)H18 s(100.00%)	0.001085034	0.592759037 Hartree
182	RY(1)H19 s(100.00%)	0.000811196	0.583352196 Hartree
183	RY(1)H20 s(100.00%)	0.000790855	0.583106955 Hartree

Natural Bond Orbitals

Display Range		- / 183
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	187	1.999996335	-10.178808908 Hartree
2	CR(1)C2	188	1.999996346	-10.181845899 Hartree
3	CR(1)C3	189	1.999996392	-10.179304449 Hartree
4	CR(1)C4	190	1.999996607	-10.189799961 Hartree
5	CR(1)C5	191	1.999996627	-10.184742098 Hartree
6	CR(1)C6	192	1.999996393	-10.181741839 Hartree
7	CR(1)C8	193	1.999996366	-10.187131315 Hartree
8	CR(1)C9	194	1.999996363	-10.185509096 Hartree
9	CR(1)C10	195	1.999996561	-10.226383860 Hartree
10	CR(1)C11	196	1.999996400	-10.175396464 Hartree
11	CR(1)N13	197	1.999999101	-14.341626467 Hartree
12	LP(1)N13	198	1.850019014	-0.274832737 Hartree
13	BD(1)C1-C2	199, 200	1.980316754	-0.561243909 Hartree
14	BD(1)C1-C6	201, 202	1.981640748	-0.577827767 Hartree
15	BD(2)C1-C6	203, 204	1.747970420	-0.237907355 Hartree
16	BD(1)C1-H20	205, 206	1.983426153	-0.472870392 Hartree
17	BD(1)C2-C3	207, 208	1.981823839	-0.578571768 Hartree
18	BD(2)C2-C3	209, 210	1.751427493	-0.238438754 Hartree
19	BD(1)C2-H19	211, 212	1.983191753	-0.473589064 Hartree
20	BD(1)C3-C4	213, 214	1.975922868	-0.558552221 Hartree
21	BD(1)C3-H18	215, 216	1.982489120	-0.471815195 Hartree
22	BD(1)C4-C5	217, 218	1.966324419	-0.550464799 Hartree
23	BD(2)C4-C5	219, 220	1.533211943	-0.216647422 Hartree
24	BD(1)C4-C11	221, 222	1.974032304	-0.560192051 Hartree
25	BD(1)C5-C6	223, 224	1.976283615	-0.560346695 Hartree
26	BD(1)C5-C8	225, 226	1.976143550	-0.561452512 Hartree
27	BD(1)C6-H7	227, 228	1.982278665	-0.473080100 Hartree
28	BD(1)C8-C9	229, 230	1.979936702	-0.586377635 Hartree
29	BD(2)C8-C9	231, 232	1.778371890	-0.246295046 Hartree
30	BD(1)C8-H17	233, 234	1.981614997	-0.476914273 Hartree
31	BD(1)C9-C10	235, 236	1.973968328	-0.574010652 Hartree
32	BD(1)C9-H16	237, 238	1.981660970	-0.481681257 Hartree
33	BD(1)C10-C11	239, 240	1.976093197	-0.588325317 Hartree
34	BD(2)C10-C11	241, 242	1.720467034	-0.242011296 Hartree
35	BD(1)C10-N13	243, 244	1.991967871	-0.683656326 Hartree
36	BD(1)C11-H12	245, 246	1.980231060	-0.473515444 Hartree
37	BD(1)N13-H14	247, 248	1.987407689	-0.596352833 Hartree
38	BD(1)N13-H15	249, 250	1.989017959	-0.596569223 Hartree
39	BD*(1)C1-C2		0.015609522	0.567486519 Hartree
40	BD*(1)C1-C6		0.012095029	0.624315077 Hartree
41	BD*(2)C1-C6		0.267296612	0.055058285 Hartree
42	BD*(1)C1-H20		0.011892304	0.488326541 Hartree
43	BD*(1)C2-C3		0.012006960	0.624992076 Hartree
44	BD*(2)C2-C3		0.260746103	0.055144330 Hartree
45	BD*(1)C2-H19		0.011850812	0.486868596 Hartree
46	BD*(1)C3-C4		0.020033674	0.566317681 Hartree
47	BD*(1)C3-H18		0.012926338	0.481176854 Hartree
48	BD*(1)C4-C5		0.030686482	0.558511622 Hartree
49	BD*(2)C4-C5		0.480471449	0.050524312 Hartree
50	BD*(1)C4-C11		0.017694235	0.574641570 Hartree
51	BD*(1)C5-C6		0.020240067	0.571290035 Hartree
52	BD*(1)C5-C8		0.020321156	0.566004076 Hartree
53	BD*(1)C6-H7		0.012970417	0.480275234 Hartree
54	BD*(1)C8-C9		0.010302535	0.626824407 Hartree
55	BD*(2)C8-C9		0.255745499	0.050280194 Hartree
56	BD*(1)C8-H17		0.012640613	0.477262443 Hartree
57	BD*(1)C9-C10		0.023387600	0.542794259 Hartree
58	BD*(1)C9-H16		0.012187093	0.470677750 Hartree
59	BD*(1)C10-C11		0.018894000	0.606944196 Hartree
60	BD*(2)C10-C11		0.340396352	0.050014873 Hartree
61	BD*(1)C10-N13		0.016872203	0.446968145 Hartree
62	BD*(1)C11-H12		0.013088850	0.469608848 Hartree
63	BD*(1)N13-H14		0.008002800	0.461818767 Hartree
64	BD*(1)N13-H15		0.007332281	0.463591002 Hartree
65	RY(1)C1	251	0.004559676	1.284859344 Hartree
66	RY(2)C1	252	0.002323398	0.724588593 Hartree
67	RY(3)C1	253	0.000744437	1.079442832 Hartree
68	RY(4)C1	254	0.000520385	1.566286528 Hartree
69	RY(5)C1	255	0.000138708	1.520782121 Hartree
70	RY(6)C1	256	0.000101612	1.916151451 Hartree
71	RY(7)C1	257	0.000043745	4.179450030 Hartree
72	RY(8)C1	258	0.000002560	1.758331919 Hartree
73	RY(9)C1	259	0.000003120	2.174362314 Hartree
74	RY(10)C1	260	0.000000521	2.362466111 Hartree
75	RY(1)C2	261	0.004600485	1.285155982 Hartree
76	RY(2)C2	262	0.002326328	0.727434296 Hartree
77	RY(3)C2	263	0.000738035	1.654798952 Hartree
78	RY(4)C2	264	0.000436925	0.998936855 Hartree
79	RY(5)C2	265	0.000138316	1.485360536 Hartree
80	RY(6)C2	266	0.000108117	1.932794901 Hartree
81	RY(7)C2	267	0.000043298	4.189809778 Hartree
82	RY(8)C2	268	0.000003025	2.077794733 Hartree
83	RY(9)C2	269	0.000003129	1.833750020 Hartree
84	RY(10)C2	270	0.000000335	2.371947137 Hartree
85	RY(1)C3	271	0.004615523	1.293824186 Hartree
86	RY(2)C3	272	0.002228984	0.792108145 Hartree
87	RY(3)C3	273	0.000668570	1.281287166 Hartree
88	RY(4)C3	274	0.000511675	1.342976335 Hartree
89	RY(5)C3	275	0.000187147	1.128044538 Hartree
90	RY(6)C3	276	0.000080586	2.406221950 Hartree
91	RY(7)C3	277	0.000045342	3.963822643 Hartree
92	RY(8)C3	278	0.000016191	1.789516690 Hartree
93	RY(9)C3	279	0.000003633	2.340340759 Hartree
94	RY(10)C3	280	0.000001410	2.379118273 Hartree
95	RY(1)C4	281	0.004934689	1.312056519 Hartree
96	RY(2)C4	282	0.004563681	1.385828491 Hartree
97	RY(3)C4	283	0.000828244	1.887756828 Hartree
98	RY(4)C4	284	0.000608049	1.880752225 Hartree
99	RY(5)C4	285	0.000257140	1.173627956 Hartree
100	RY(6)C4	286	0.000234125	0.828830707 Hartree
101	RY(7)C4	287	0.000128939	3.050328698 Hartree
102	RY(8)C4	288	0.000031240	3.371373908 Hartree
103	RY(9)C4	289	0.000028378	2.521265688 Hartree
104	RY(10)C4	290	0.000002083	2.406183341 Hartree
105	RY(1)C5	291	0.004703834	1.323537003 Hartree
106	RY(2)C5	292	0.004433701	1.382957291 Hartree
107	RY(3)C5	293	0.000625633	1.827684134 Hartree
108	RY(4)C5	294	0.000571940	1.812202683 Hartree
109	RY(5)C5	295	0.000401766	0.957347021 Hartree
110	RY(6)C5	296	0.000223090	1.135725992 Hartree
111	RY(7)C5	297	0.000130759	3.108196091 Hartree
112	RY(8)C5	298	0.000031364	2.911239691 Hartree
113	RY(9)C5	299	0.000027107	2.949089879 Hartree
114	RY(10)C5	300	0.000001770	2.407242848 Hartree
115	RY(1)C6	301	0.004639843	1.288465414 Hartree
116	RY(2)C6	302	0.002239589	0.788502112 Hartree
117	RY(3)C6	303	0.000708100	1.819688505 Hartree
118	RY(4)C6	304	0.000460348	0.820085181 Hartree
119	RY(5)C6	305	0.000180432	1.148823588 Hartree
120	RY(6)C6	306	0.000076281	2.356859047 Hartree
121	RY(7)C6	307	0.000046402	4.000766173 Hartree
122	RY(8)C6	308	0.000011965	1.771808576 Hartree
123	RY(9)C6	309	0.000003235	2.313463923 Hartree
124	RY(10)C6	310	0.000000952	2.393738425 Hartree
125	RY(1)H7	311	0.001091216	0.591077343 Hartree
126	RY(1)C8	312	0.004655630	1.292709768 Hartree
127	RY(2)C8	313	0.002468795	0.778958062 Hartree
128	RY(3)C8	314	0.000759561	1.856372792 Hartree
129	RY(4)C8	315	0.000403806	0.780862039 Hartree
130	RY(5)C8	316	0.000232764	1.195809390 Hartree
131	RY(6)C8	317	0.000074345	2.400639218 Hartree
132	RY(7)C8	318	0.000046827	3.936368481 Hartree
133	RY(8)C8	319	0.000015392	1.765816169 Hartree
134	RY(9)C8	320	0.000004553	2.269727721 Hartree
135	RY(10)C8	321	0.000001477	2.421004350 Hartree
136	RY(1)C9	322	0.004219889	1.267487289 Hartree
137	RY(2)C9	323	0.002347908	0.773647900 Hartree
138	RY(3)C9	324	0.000726821	0.981477540 Hartree
139	RY(4)C9	325	0.000474685	1.631639884 Hartree
140	RY(5)C9	326	0.000197274	1.252086254 Hartree
141	RY(6)C9	327	0.000074689	2.459412213 Hartree
142	RY(7)C9	328	0.000033348	3.777361631 Hartree
143	RY(8)C9	329	0.000018509	1.913074991 Hartree
144	RY(9)C9	330	0.000009539	2.194820169 Hartree
145	RY(10)C9	331	0.000000729	2.369903007 Hartree
146	RY(1)C10	332	0.004269104	1.071760974 Hartree
147	RY(2)C10	333	0.003939337	1.240299560 Hartree
148	RY(3)C10	334	0.001900444	1.829635116 Hartree
149	RY(4)C10	335	0.000946678	1.218723792 Hartree
150	RY(5)C10	336	0.000666442	1.826398540 Hartree
151	RY(6)C10	337	0.000268153	2.331147520 Hartree
152	RY(7)C10	338	0.000155227	1.001011545 Hartree
153	RY(8)C10	339	0.000091993	3.202463933 Hartree
154	RY(9)C10	340	0.000050141	2.917971089 Hartree
155	RY(10)C10	341	0.000000845	2.346625088 Hartree
156	RY(1)C11	342	0.004163367	1.282645309 Hartree
157	RY(2)C11	343	0.002283999	0.831644533 Hartree
158	RY(3)C11	344	0.000802741	0.764126782 Hartree
159	RY(4)C11	345	0.000511923	1.838597995 Hartree
160	RY(5)C11	346	0.000203150	1.147803232 Hartree
161	RY(6)C11	347	0.000047744	4.077677914 Hartree
162	RY(7)C11	348	0.000039907	2.337129328 Hartree
163	RY(8)C11	349	0.000027061	1.827416920 Hartree
164	RY(9)C11	350	0.000007570	2.343330109 Hartree
165	RY(10)C11	351	0.000001207	2.408874835 Hartree
166	RY(1)H12	352	0.001243072	0.600613824 Hartree
167	RY(1)N13	353	0.002008825	0.910528077 Hartree
168	RY(2)N13	354	0.001645012	1.142462725 Hartree
169	RY(3)N13	355	0.000105638	1.043920690 Hartree
170	RY(4)N13	356	0.000019422	2.103482288 Hartree
171	RY(5)N13	357	0.000014570	1.944592344 Hartree
172	RY(6)N13	358	0.000009606	1.924194421 Hartree
173	RY(7)N13	359	0.000004493	1.728164371 Hartree
174	RY(8)N13	360	0.000003362	2.054765587 Hartree
175	RY(9)N13	361	0.000000095	3.415606053 Hartree
176	RY(10)N13	362	0.000000892	2.097745131 Hartree
177	RY(1)H14	363	0.001380297	0.608037097 Hartree
178	RY(1)H15	364	0.001348443	0.606199907 Hartree
179	RY(1)H16	365	0.000996396	0.584801586 Hartree
180	RY(1)H17	366	0.001073269	0.588306450 Hartree
181	RY(1)H18	367	0.001085034	0.592759037 Hartree
182	RY(1)H19	368	0.000811196	0.583352196 Hartree
183	RY(1)H20	369	0.000790855	0.583106955 Hartree

Quote

FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON

WebMO Job Summary

379128: C10H9N naphthyl amine, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

Quote