WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₉H₁₂N(1+)
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-404.656031457 Hartree
Dipole Moment	0.0263 Debye
Server	default (2753782)
CPU time	61 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	3.2188046	0.10736776440
b	0.7343395	0.02449492909
c	0.6024801	0.02009657294

Molecular Orbitals

Display Range		- / 174
Orbital	Symmetry	Occupancy	Energy	Actions
1	A1	2	-14.52237 Hartree
2	A1	2	-10.44200 Hartree
3	A1	2	-10.42761 Hartree
4	A1	2	-10.38349 Hartree
5	B1	2	-10.37532 Hartree
6	A1	2	-10.37530 Hartree
7	B1	2	-10.36322 Hartree
8	A1	2	-10.36321 Hartree
9	B1	2	-10.34949 Hartree
10	A1	2	-10.34948 Hartree
11	A1	2	-1.04209 Hartree
12	A1	2	-1.00366 Hartree
13	A1	2	-0.95531 Hartree
14	B1	2	-0.90951 Hartree
15	A1	2	-0.88634 Hartree
16	B1	2	-0.86397 Hartree
17	B1	2	-0.77667 Hartree
18	A1	2	-0.77561 Hartree
19	A1	2	-0.71187 Hartree
20	A1	2	-0.67442 Hartree
21	B1	2	-0.65680 Hartree
22	A1	2	-0.62054 Hartree
23	A1	2	-0.61304 Hartree
24	B1	2	-0.60627 Hartree
25	B2	2	-0.59959 Hartree
26	B1	2	-0.59256 Hartree
27	B1	2	-0.55788 Hartree
28	A2	2	-0.55745 Hartree
29	A1	2	-0.54886 Hartree
30	B1	2	-0.53817 Hartree
31	B2	2	-0.53545 Hartree
32	A1	2	-0.51385 Hartree
33	B1	2	-0.50207 Hartree
34	B2	2	-0.46750 Hartree
35	A2	2	-0.41363 Hartree
36	B2	2	-0.37996 Hartree
37	B2	0	-0.27010 Hartree
38	A2	0	-0.17221 Hartree
39	B2	0	-0.13652 Hartree
40	A1	0	-0.08336 Hartree
41	A1	0	-0.06618 Hartree
42	B1	0	-0.03489 Hartree
43	A1	0	-0.02859 Hartree
44	A1	0	-0.01808 Hartree
45	B2	0	-0.01064 Hartree
46	B1	0	-0.00775 Hartree
47	B1	0	0.00857 Hartree
48	A1	0	0.01628 Hartree
49	B2	0	0.03031 Hartree
50	B1	0	0.03698 Hartree
51	A2	0	0.03862 Hartree
52	A1	0	0.04919 Hartree
53	A1	0	0.06445 Hartree
54	B1	0	0.08003 Hartree
55	A1	0	0.11361 Hartree
56	B1	0	0.13680 Hartree
57	B1	0	0.15438 Hartree
58	A1	0	0.17383 Hartree
59	B1	0	0.18822 Hartree
60	A1	0	0.22763 Hartree
61	B1	0	0.31133 Hartree
62	A1	0	0.34133 Hartree
63	B2	0	0.34654 Hartree
64	A1	0	0.36719 Hartree
65	A2	0	0.38122 Hartree
66	A1	0	0.38354 Hartree
67	A1	0	0.38724 Hartree
68	B1	0	0.38778 Hartree
69	B2	0	0.39342 Hartree
70	B1	0	0.41639 Hartree
71	A1	0	0.42511 Hartree
72	A1	0	0.44364 Hartree
73	A2	0	0.45691 Hartree
74	B1	0	0.45807 Hartree
75	A1	0	0.47790 Hartree
76	B2	0	0.48062 Hartree
77	A1	0	0.51030 Hartree
78	B1	0	0.53268 Hartree
79	B2	0	0.53920 Hartree
80	A2	0	0.54161 Hartree
81	B2	0	0.56597 Hartree
82	B2	0	0.59839 Hartree
83	B1	0	0.60095 Hartree
84	A1	0	0.62998 Hartree
85	B2	0	0.63661 Hartree
86	A1	0	0.66165 Hartree
87	B1	0	0.67433 Hartree
88	B1	0	0.69831 Hartree
89	A1	0	0.70804 Hartree
90	B1	0	0.72462 Hartree
91	B2	0	0.72466 Hartree
92	A1	0	0.74575 Hartree
93	A2	0	0.75694 Hartree
94	B1	0	0.76801 Hartree
95	A1	0	0.78836 Hartree
96	A1	0	0.80749 Hartree
97	B1	0	0.81433 Hartree
98	B1	0	0.84733 Hartree
99	A1	0	0.84825 Hartree
100	A1	0	0.86458 Hartree
101	A1	0	0.87540 Hartree
102	B1	0	0.89235 Hartree
103	B1	0	0.94817 Hartree
104	A1	0	0.98856 Hartree
105	B1	0	0.98896 Hartree
106	A1	0	1.02438 Hartree
107	A2	0	1.08014 Hartree
108	B2	0	1.13776 Hartree
109	B1	0	1.17005 Hartree
110	A1	0	1.17922 Hartree
111	B2	0	1.19496 Hartree
112	A1	0	1.23376 Hartree
113	A2	0	1.25432 Hartree
114	B1	0	1.25660 Hartree
115	B2	0	1.28045 Hartree
116	B1	0	1.28846 Hartree
117	A2	0	1.29706 Hartree
118	A1	0	1.32744 Hartree
119	A2	0	1.33748 Hartree
120	B1	0	1.43475 Hartree
121	A2	0	1.51891 Hartree
122	A1	0	1.52437 Hartree
123	A1	0	1.57965 Hartree
124	A1	0	1.59446 Hartree
125	B1	0	1.59632 Hartree
126	B2	0	1.60568 Hartree
127	B1	0	1.65294 Hartree
128	A1	0	1.68100 Hartree
129	B1	0	1.74093 Hartree
130	A1	0	1.74858 Hartree
131	B2	0	1.75818 Hartree
132	B1	0	1.79264 Hartree
133	A1	0	1.83185 Hartree
134	B2	0	1.86809 Hartree
135	A2	0	1.87486 Hartree
136	B1	0	1.88791 Hartree
137	A1	0	1.89065 Hartree
138	A1	0	1.92491 Hartree
139	A2	0	1.95641 Hartree
140	B1	0	1.98648 Hartree
141	A1	0	2.00823 Hartree
142	B2	0	2.06066 Hartree
143	A2	0	2.09874 Hartree
144	B2	0	2.10675 Hartree
145	B1	0	2.13296 Hartree
146	B2	0	2.13729 Hartree
147	B1	0	2.15367 Hartree
148	A1	0	2.18979 Hartree
149	A2	0	2.20990 Hartree
150	A1	0	2.21474 Hartree
151	B2	0	2.21705 Hartree
152	A1	0	2.29865 Hartree
153	A1	0	2.37381 Hartree
154	B1	0	2.38446 Hartree
155	A2	0	2.43126 Hartree
156	B1	0	2.46318 Hartree
157	A1	0	2.46550 Hartree
158	A1	0	2.57470 Hartree
159	A1	0	2.63232 Hartree
160	B1	0	2.64324 Hartree
161	B1	0	2.69672 Hartree
162	A1	0	2.73077 Hartree
163	B1	0	2.91582 Hartree
164	A1	0	3.15924 Hartree
165	A1	0	3.58270 Hartree
166	A1	0	3.84138 Hartree
167	A1	0	3.91456 Hartree
168	B1	0	3.94152 Hartree
169	A1	0	3.99944 Hartree
170	B1	0	4.12924 Hartree
171	A1	0	4.14235 Hartree
172	B1	0	4.16084 Hartree
173	A1	0	4.28857 Hartree
174	A1	0	4.52194 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.72634
2	C	0.32430
3	C	-0.72634
4	H	0.24891
5	H	0.28881
6	H	0.28881
7	C	-0.14586
8	C	-0.13415
9	C	-0.25285
10	C	0.24772
11	C	-0.25285
12	C	-0.13415
13	H	0.25730
14	H	0.27041
15	N	-0.81605
16	H	0.45405
17	H	0.45405
18	H	0.27041
19	H	0.25730
20	H	0.24891
21	H	0.28881
22	H	0.28881

Natural Atomic Orbitals

Display Range		- / 174
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999318040	-10.217539859 Hartree
2	C1 Val(2S)	1.118787720	-0.433461208 Hartree
3	C1 Ryd(3S)	0.000261016	1.136878407 Hartree
4	C1 Ryd(4S)	0.000009343	4.077190283 Hartree
5	C1 Val(2p)	1.109485810	-0.244692007 Hartree
6	C1 Ryd(3p)	0.001845667	0.435322278 Hartree
7	C1 Val(2p)	1.267771174	-0.255638359 Hartree
8	C1 Ryd(3p)	0.000157333	0.481004415 Hartree
9	C1 Val(2p)	1.223456583	-0.251625060 Hartree
10	C1 Ryd(3p)	0.002109214	0.468086552 Hartree
11	C1 Ryd(3d)	0.000113964	1.597608738 Hartree
12	C1 Ryd(3d)	0.000958498	2.083872216 Hartree
13	C1 Ryd(3d)	0.000950526	2.025221099 Hartree
14	C1 Ryd(3d)	0.000981261	2.072166944 Hartree
15	C1 Ryd(3d)	0.000135117	1.741854419 Hartree
16	C2 Cor(1S)	1.999282196	-10.317430153 Hartree
17	C2 Val(2S)	0.997496304	-0.432892937 Hartree
18	C2 Ryd(3S)	0.000436548	0.898241615 Hartree
19	C2 Ryd(4S)	0.000006937	3.967380947 Hartree
20	C2 Val(2p)	1.038729045	-0.241611670 Hartree
21	C2 Ryd(3p)	0.004448267	0.891492811 Hartree
22	C2 Val(2p)	0.613914119	-0.286288174 Hartree
23	C2 Ryd(3p)	0.001357176	0.494132234 Hartree
24	C2 Val(2p)	1.015163240	-0.230943944 Hartree
25	C2 Ryd(3p)	0.001561223	0.649325333 Hartree
26	C2 Ryd(3d)	0.000373981	1.675013272 Hartree
27	C2 Ryd(3d)	0.000896946	2.129302885 Hartree
28	C2 Ryd(3d)	0.000698683	1.662526194 Hartree
29	C2 Ryd(3d)	0.000554769	2.006483570 Hartree
30	C2 Ryd(3d)	0.000784844	2.108525227 Hartree
31	C3 Cor(1S)	1.999318040	-10.217539859 Hartree
32	C3 Val(2S)	1.118787720	-0.433461208 Hartree
33	C3 Ryd(3S)	0.000261016	1.136878407 Hartree
34	C3 Ryd(4S)	0.000009343	4.077190283 Hartree
35	C3 Val(2p)	1.109485810	-0.244692007 Hartree
36	C3 Ryd(3p)	0.001845667	0.435322278 Hartree
37	C3 Val(2p)	1.267771174	-0.255638359 Hartree
38	C3 Ryd(3p)	0.000157333	0.481004415 Hartree
39	C3 Val(2p)	1.223456583	-0.251625060 Hartree
40	C3 Ryd(3p)	0.002109214	0.468086552 Hartree
41	C3 Ryd(3d)	0.000113964	1.597608738 Hartree
42	C3 Ryd(3d)	0.000958498	2.083872216 Hartree
43	C3 Ryd(3d)	0.000950526	2.025221099 Hartree
44	C3 Ryd(3d)	0.000981261	2.072166944 Hartree
45	C3 Ryd(3d)	0.000135117	1.741854419 Hartree
46	H4 Val(1S)	0.750491749	-0.054657392 Hartree
47	H4 Ryd(2S)	0.000596035	0.611381829 Hartree
48	H5 Val(1S)	0.710517583	-0.050117268 Hartree
49	H5 Ryd(2S)	0.000676727	0.502368683 Hartree
50	H6 Val(1S)	0.710517583	-0.050117268 Hartree
51	H6 Ryd(2S)	0.000676727	0.502368683 Hartree
52	C7 Cor(1S)	1.998959512	-10.238921391 Hartree
53	C7 Val(2S)	0.905773575	-0.338391258 Hartree
54	C7 Ryd(3S)	0.000426651	0.847219069 Hartree
55	C7 Ryd(4S)	0.000049943	4.060816056 Hartree
56	C7 Val(2p)	1.101445055	-0.231778095 Hartree
57	C7 Ryd(3p)	0.005532018	0.946297358 Hartree
58	C7 Val(2p)	1.059019499	-0.277690276 Hartree
59	C7 Ryd(3p)	0.000278087	0.532025686 Hartree
60	C7 Val(2p)	1.067111295	-0.236923614 Hartree
61	C7 Ryd(3p)	0.004456825	0.999477326 Hartree
62	C7 Ryd(3d)	0.000607792	1.742503809 Hartree
63	C7 Ryd(3d)	0.000774548	2.305758852 Hartree
64	C7 Ryd(3d)	0.000293457	1.701644261 Hartree
65	C7 Ryd(3d)	0.000460774	2.196406468 Hartree
66	C7 Ryd(3d)	0.000673129	2.164469643 Hartree
67	C8 Cor(1S)	1.999073829	-10.231201207 Hartree
68	C8 Val(2S)	0.969864354	-0.348105028 Hartree
69	C8 Ryd(3S)	0.000470850	1.041168337 Hartree
70	C8 Ryd(4S)	0.000035984	3.890413543 Hartree
71	C8 Val(2p)	1.157903536	-0.215679896 Hartree
72	C8 Ryd(3p)	0.004686171	0.882351005 Hartree
73	C8 Val(2p)	0.908835808	-0.269938309 Hartree
74	C8 Ryd(3p)	0.000444425	0.472676003 Hartree
75	C8 Val(2p)	1.086279120	-0.212746768 Hartree
76	C8 Ryd(3p)	0.003681113	0.714328539 Hartree
77	C8 Ryd(3d)	0.000307065	1.666898187 Hartree
78	C8 Ryd(3d)	0.000884004	2.186658483 Hartree
79	C8 Ryd(3d)	0.000597967	1.717631924 Hartree
80	C8 Ryd(3d)	0.000585423	2.127037446 Hartree
81	C8 Ryd(3d)	0.000500242	2.245130180 Hartree
82	C9 Cor(1S)	1.999043253	-10.222209984 Hartree
83	C9 Val(2S)	0.976767623	-0.351183001 Hartree
84	C9 Ryd(3S)	0.000634809	1.022481895 Hartree
85	C9 Ryd(4S)	0.000030799	3.909222747 Hartree
86	C9 Val(2p)	1.163926092	-0.221636723 Hartree
87	C9 Ryd(3p)	0.004824538	0.861405235 Hartree
88	C9 Val(2p)	1.011208603	-0.267938569 Hartree
89	C9 Ryd(3p)	0.000496499	0.474275727 Hartree
90	C9 Val(2p)	1.089229450	-0.210196053 Hartree
91	C9 Ryd(3p)	0.004001691	0.676803270 Hartree
92	C9 Ryd(3d)	0.000372859	1.668235329 Hartree
93	C9 Ryd(3d)	0.000875185	2.188719897 Hartree
94	C9 Ryd(3d)	0.000391345	1.725865550 Hartree
95	C9 Ryd(3d)	0.000571770	2.113973144 Hartree
96	C9 Ryd(3d)	0.000476946	2.240479697 Hartree
97	C10 Cor(1S)	1.998872651	-10.295817905 Hartree
98	C10 Val(2S)	0.893906575	-0.351044818 Hartree
99	C10 Ryd(3S)	0.000508016	0.839084090 Hartree
100	C10 Ryd(4S)	0.000058020	4.005766021 Hartree
101	C10 Val(2p)	1.082573595	-0.221305129 Hartree
102	C10 Ryd(3p)	0.006231247	0.816912311 Hartree
103	C10 Val(2p)	0.883633183	-0.274266811 Hartree
104	C10 Ryd(3p)	0.000184436	0.508920396 Hartree
105	C10 Val(2p)	0.876717724	-0.213469275 Hartree
106	C10 Ryd(3p)	0.004853661	0.889634639 Hartree
107	C10 Ryd(3d)	0.000619208	1.730392072 Hartree
108	C10 Ryd(3d)	0.000892761	2.257858923 Hartree
109	C10 Ryd(3d)	0.001543302	1.695356603 Hartree
110	C10 Ryd(3d)	0.000478473	2.165996939 Hartree
111	C10 Ryd(3d)	0.001206222	2.109240067 Hartree
112	C11 Cor(1S)	1.999043253	-10.222209984 Hartree
113	C11 Val(2S)	0.976767623	-0.351183001 Hartree
114	C11 Ryd(3S)	0.000634809	1.022481895 Hartree
115	C11 Ryd(4S)	0.000030799	3.909222747 Hartree
116	C11 Val(2p)	1.163926092	-0.221636723 Hartree
117	C11 Ryd(3p)	0.004824538	0.861405235 Hartree
118	C11 Val(2p)	1.011208603	-0.267938569 Hartree
119	C11 Ryd(3p)	0.000496499	0.474275727 Hartree
120	C11 Val(2p)	1.089229450	-0.210196053 Hartree
121	C11 Ryd(3p)	0.004001691	0.676803270 Hartree
122	C11 Ryd(3d)	0.000372859	1.668235329 Hartree
123	C11 Ryd(3d)	0.000875185	2.188719897 Hartree
124	C11 Ryd(3d)	0.000391345	1.725865550 Hartree
125	C11 Ryd(3d)	0.000571770	2.113973144 Hartree
126	C11 Ryd(3d)	0.000476946	2.240479697 Hartree
127	C12 Cor(1S)	1.999073829	-10.231201207 Hartree
128	C12 Val(2S)	0.969864354	-0.348105028 Hartree
129	C12 Ryd(3S)	0.000470850	1.041168337 Hartree
130	C12 Ryd(4S)	0.000035984	3.890413543 Hartree
131	C12 Val(2p)	1.157903536	-0.215679896 Hartree
132	C12 Ryd(3p)	0.004686171	0.882351005 Hartree
133	C12 Val(2p)	0.908835808	-0.269938309 Hartree
134	C12 Ryd(3p)	0.000444425	0.472676003 Hartree
135	C12 Val(2p)	1.086279120	-0.212746768 Hartree
136	C12 Ryd(3p)	0.003681113	0.714328539 Hartree
137	C12 Ryd(3d)	0.000307065	1.666898187 Hartree
138	C12 Ryd(3d)	0.000884004	2.186658483 Hartree
139	C12 Ryd(3d)	0.000597967	1.717631924 Hartree
140	C12 Ryd(3d)	0.000585423	2.127037446 Hartree
141	C12 Ryd(3d)	0.000500242	2.245130180 Hartree
142	H13 Val(1S)	0.741999508	-0.053814941 Hartree
143	H13 Ryd(2S)	0.000699036	0.513914491 Hartree
144	H14 Val(1S)	0.728890449	-0.046591928 Hartree
145	H14 Ryd(2S)	0.000696779	0.430313556 Hartree
146	N15 Cor(1S)	1.999617584	-14.398210742 Hartree
147	N15 Val(2S)	1.391452327	-0.743559737 Hartree
148	N15 Ryd(3S)	0.000031428	1.739575414 Hartree
149	N15 Ryd(4S)	0.000008498	2.892756198 Hartree
150	N15 Val(2p)	1.436703160	-0.383712004 Hartree
151	N15 Ryd(3p)	0.001549304	1.098529476 Hartree
152	N15 Val(2p)	1.712914033	-0.390105123 Hartree
153	N15 Ryd(3p)	0.001228933	0.580211272 Hartree
154	N15 Val(2p)	1.268463643	-0.359197716 Hartree
155	N15 Ryd(3p)	0.001740428	0.658134858 Hartree
156	N15 Ryd(3d)	0.000008662	1.518496775 Hartree
157	N15 Ryd(3d)	0.000791994	2.083961125 Hartree
158	N15 Ryd(3d)	0.000179907	1.679259370 Hartree
159	N15 Ryd(3d)	0.000844102	1.921130837 Hartree
160	N15 Ryd(3d)	0.000513062	2.173511805 Hartree
161	H16 Val(1S)	0.545312657	-0.038332383 Hartree
162	H16 Ryd(2S)	0.000636264	0.456855354 Hartree
163	H17 Val(1S)	0.545312657	-0.038332383 Hartree
164	H17 Ryd(2S)	0.000636264	0.456855354 Hartree
165	H18 Val(1S)	0.728890449	-0.046591928 Hartree
166	H18 Ryd(2S)	0.000696779	0.430313556 Hartree
167	H19 Val(1S)	0.741999508	-0.053814941 Hartree
168	H19 Ryd(2S)	0.000699036	0.513914491 Hartree
169	H20 Val(1S)	0.750491749	-0.054657392 Hartree
170	H20 Ryd(2S)	0.000596035	0.611381829 Hartree
171	H21 Val(1S)	0.710517583	-0.050117268 Hartree
172	H21 Ryd(2S)	0.000676727	0.502368683 Hartree
173	H22 Val(1S)	0.710517583	-0.050117268 Hartree
174	H22 Ryd(2S)	0.000676727	0.502368683 Hartree

Natural Hybrid Orbitals

Display Range		- / 174
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(24.85%)p3.02(75.10%)d0.00(0.06%)	0.969306664	-0.273166490 Hartree
2	BD(1)C2(C1) 2s(33.43%)p1.99(66.53%)d0.00(0.05%)	1.031333685	-0.309097673 Hartree
3	BD(1)C1(H20) 1s(25.35%)p2.94(74.60%)d0.00(0.06%)	1.243030886	-0.291983976 Hartree
4	BD(1)H20(C1) 20s(100.00%)	0.750491748	-0.054659457 Hartree
5	BD(1)C1(H21) 1s(24.89%)p3.02(75.06%)d0.00(0.06%)	1.255794026	-0.301608216 Hartree
6	BD(1)H21(C1) 21s(100.00%)	0.710517107	-0.049635124 Hartree
7	BD(1)C1(H22) 1s(24.89%)p3.02(75.06%)d0.00(0.06%)	1.255794026	-0.301608216 Hartree
8	BD(1)H22(C1) 22s(100.00%)	0.710517107	-0.049635124 Hartree
9	BD(1)C2(C3) 2s(33.43%)p1.99(66.53%)d0.00(0.05%)	1.031333685	-0.309097673 Hartree
10	BD(1)C3(C2) 3s(24.85%)p3.02(75.10%)d0.00(0.06%)	0.969306664	-0.273166490 Hartree
11	BD(1)C2(C7) 2s(33.10%)p2.02(66.85%)d0.00(0.05%)	0.990218417	-0.281068699 Hartree
12	BD(1)C7(C2) 7s(30.15%)p2.32(69.81%)d0.00(0.04%)	1.021640746	-0.290641518 Hartree
13	BD(1)C3(H4) 3s(25.35%)p2.94(74.60%)d0.00(0.06%)	1.243030886	-0.291983976 Hartree
14	BD(1)H4(C3) 4s(100.00%)	0.750491748	-0.054659457 Hartree
15	BD(1)C3(H5) 3s(24.89%)p3.02(75.06%)d0.00(0.06%)	1.255794026	-0.301608216 Hartree
16	BD(1)H5(C3) 5s(100.00%)	0.710517107	-0.049635124 Hartree
17	BD(1)C3(H6) 3s(24.89%)p3.02(75.06%)d0.00(0.06%)	1.255794026	-0.301608216 Hartree
18	BD(1)H6(C3) 6s(100.00%)	0.710517107	-0.049635124 Hartree
19	BD(1)C7(C8) 7s(34.91%)p1.86(65.05%)d0.00(0.04%)	1.027073120	-0.255326841 Hartree
20	BD(1)C8(C7) 8s(33.96%)p1.94(65.99%)d0.00(0.05%)	0.971816477	-0.221029327 Hartree
21	BD(1)C7(C12) 7s(34.91%)p1.86(65.05%)d0.00(0.04%)	1.027073120	-0.255326841 Hartree
22	BD(1)C12(C7) 12s(33.96%)p1.94(65.99%)d0.00(0.05%)	0.971816477	-0.221029327 Hartree
23	BD(2)C7(C12) 7s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.058887540	-0.277244370 Hartree
24	BD(2)C12(C7) 12s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.908810418	-0.267986591 Hartree
25	BD(1)C8(C9) 8s(34.89%)p1.86(65.07%)d0.00(0.04%)	0.996483491	-0.230556604 Hartree
26	BD(1)C9(C8) 9s(35.01%)p1.85(64.95%)d0.00(0.04%)	0.991468588	-0.225761744 Hartree
27	BD(2)C8(C9) 8s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.909056546	-0.269281457 Hartree
28	BD(2)C9(C8) 9s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.011657523	-0.267730562 Hartree
29	BD(1)C8(H19) 8s(31.08%)p2.22(68.87%)d0.00(0.05%)	1.249397315	-0.310323387 Hartree
30	BD(1)H19(C8) 19s(100.00%)	0.741997981	-0.053060848 Hartree
31	BD(1)C9(C10) 9s(33.85%)p1.95(66.10%)d0.00(0.05%)	0.980513934	-0.233208126 Hartree
32	BD(1)C10(C9) 10s(36.93%)p1.71(63.03%)d0.00(0.05%)	1.018533311	-0.254819399 Hartree
33	BD(1)C9(H18) 9s(31.09%)p2.21(68.86%)d0.00(0.05%)	1.261911546	-0.307674906 Hartree
34	BD(1)H18(C9) 18s(100.00%)	0.728888816	-0.045789854 Hartree
35	BD(1)C10(C11) 10s(36.93%)p1.71(63.03%)d0.00(0.05%)	1.018533311	-0.254819399 Hartree
36	BD(1)C11(C10) 11s(33.85%)p1.95(66.10%)d0.00(0.05%)	0.980513934	-0.233208126 Hartree
37	BD(2)C10(C11) 10s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.883494370	-0.274204012 Hartree
38	BD(2)C11(C10) 11s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.011599985	-0.267448439 Hartree
39	BD(1)C10(N15) 10s(26.00%)p2.84(73.89%)d0.00(0.10%)	0.819045526	-0.267050214 Hartree
40	BD(1)N15(C10) 15s(35.81%)p1.79(64.15%)d0.00(0.04%)	1.195686040	-0.458901349 Hartree
41	BD(1)C11(C12) 11s(35.01%)p1.85(64.95%)d0.00(0.04%)	0.991468588	-0.225761744 Hartree
42	BD(1)C12(C11) 12s(34.89%)p1.86(65.07%)d0.00(0.04%)	0.996483491	-0.230556604 Hartree
43	BD(1)C11(H14) 11s(31.09%)p2.21(68.86%)d0.00(0.05%)	1.261911546	-0.307674906 Hartree
44	BD(1)H14(C11) 14s(100.00%)	0.728888816	-0.045789854 Hartree
45	BD(1)C12(H13) 12s(31.08%)p2.22(68.87%)d0.00(0.05%)	1.249397315	-0.310323387 Hartree
46	BD(1)H13(C12) 13s(100.00%)	0.741997981	-0.053060848 Hartree
47	BD(1)N15(H16) 15s(32.04%)p2.12(67.91%)d0.00(0.05%)	1.452271402	-0.509910968 Hartree
48	BD(1)H16(N15) 16s(100.00%)	0.545309749	-0.036957641 Hartree
49	BD(1)N15(H17) 15s(32.04%)p2.12(67.91%)d0.00(0.05%)	1.452271402	-0.509910968 Hartree
50	BD(1)H17(N15) 17s(100.00%)	0.545309749	-0.036957641 Hartree
51	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999317959	-10.217563492 Hartree
52	CR(1)C2 s(100.00%)	1.999282428	-10.317551490 Hartree
53	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999317959	-10.217563492 Hartree
54	CR(1)C7 s(100.00%)	1.998958270	-10.239331800 Hartree
55	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999076224	-10.231527446 Hartree
56	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999045260	-10.222651617 Hartree
57	CR(1)C10 s(100.00%)	1.998873157	-10.296185238 Hartree
58	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999045260	-10.222651617 Hartree
59	CR(1)C12 s(100.00%)p0.00(0.00%)	1.999076224	-10.231527446 Hartree
60	CR(1)N15 s(100.00%)p0.00(0.00%)	1.999618234	-14.398299114 Hartree
61	LP*(1)C2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	0.614046725	-0.285604465 Hartree
62	LP(1)N15 s(0.00%)p1.00(100.00%)d0.00(0.00%)	1.713341449	-0.390427084 Hartree
63	RY*(1)C1 s(0.24%)p99.99(92.06%)d31.48(7.69%)	0.002278508	0.633271077 Hartree
64	RY*(2)C1 s(13.82%)p6.17(85.29%)d0.06(0.89%)	0.000427579	0.511288768 Hartree
65	RY*(3)C1 s(0.00%)p1.00(30.01%)d2.33(69.99%)	0.000279744	1.491585543 Hartree
66	RY*(4)C1 s(84.93%)p0.14(12.10%)d0.03(2.97%)	0.000048857	1.381879798 Hartree
67	RY*(5)C1 s(0.00%)p1.00(70.02%)d0.43(29.98%)	0.000025293	0.857414552 Hartree
68	RY*(6)C1 s(0.26%)p10.93(2.90%)d99.99(96.84%)	0.000014345	2.011056886 Hartree
69	RY*(7)C1 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000004231	1.750872432 Hartree
70	RY*(8)C1 s(97.53%)p0.02(2.20%)d0.00(0.27%)	0.000004600	3.733224367 Hartree
71	RY*(9)C1 s(0.42%)p5.44(2.31%)d99.99(97.27%)	0.000008813	2.007227410 Hartree
72	RY*(10)C1 s(2.83%)p1.16(3.27%)d33.22(93.91%)	0.000005736	1.724358414 Hartree
73	RY*(1)C2 s(0.00%)p1.00(95.39%)d0.05(4.61%)	0.004623145	0.984900230 Hartree
74	RY*(2)C2 s(0.00%)p1.00(72.98%)d0.37(27.02%)	0.001797409	0.810786413 Hartree
75	RY*(3)C2 s(8.49%)p9.44(80.16%)d1.34(11.35%)	0.001694344	0.867599687 Hartree
76	RY*(4)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000373981	1.675013272 Hartree
77	RY*(5)C2 s(37.21%)p0.03(0.96%)d1.66(61.83%)	0.000368083	1.627752477 Hartree
78	RY*(6)C2 s(52.50%)p0.36(18.69%)d0.55(28.80%)	0.000291725	1.110558503 Hartree
79	RY*(7)C2 s(0.00%)p1.00(4.67%)d20.43(95.33%)	0.000198370	2.034181013 Hartree
80	RY*(8)C2 s(0.00%)p1.00(27.04%)d2.70(72.96%)	0.000125844	1.345188306 Hartree
81	RY*(9)C2 s(1.89%)p0.11(0.20%)d51.80(97.91%)	0.000009768	2.061940090 Hartree
82	RY*(10)C2 s(99.95%)p0.00(0.03%)d0.00(0.02%)	0.000006666	3.957757219 Hartree
83	RY*(1)C3 s(0.24%)p99.99(92.06%)d31.48(7.69%)	0.002278508	0.633271077 Hartree
84	RY*(2)C3 s(13.82%)p6.17(85.29%)d0.06(0.89%)	0.000427579	0.511288769 Hartree
85	RY*(3)C3 s(0.00%)p1.00(30.01%)d2.33(69.99%)	0.000279744	1.491585543 Hartree
86	RY*(4)C3 s(84.93%)p0.14(12.10%)d0.03(2.97%)	0.000048857	1.381879796 Hartree
87	RY*(5)C3 s(0.00%)p1.00(70.02%)d0.43(29.98%)	0.000025293	0.857414552 Hartree
88	RY*(6)C3 s(0.26%)p10.93(2.90%)d99.99(96.84%)	0.000014345	2.011056886 Hartree
89	RY*(7)C3 s(0.00%)p1.00(0.05%)d99.99(99.95%)	0.000004231	1.750872432 Hartree
90	RY*(8)C3 s(97.53%)p0.02(2.20%)d0.00(0.27%)	0.000004600	3.733224369 Hartree
91	RY*(9)C3 s(0.42%)p5.44(2.31%)d99.99(97.27%)	0.000008813	2.007227410 Hartree
92	RY*(10)C3 s(2.83%)p1.16(3.27%)d33.22(93.91%)	0.000005736	1.724358414 Hartree
93	RY*(1)H4 s(100.00%)	0.000596035	0.611383894 Hartree
94	RY*(1)H5 s(100.00%)	0.000677203	0.501886540 Hartree
95	RY*(1)H6 s(100.00%)	0.000677203	0.501886540 Hartree
96	RY*(1)C7 s(0.00%)p1.00(96.42%)d0.04(3.58%)	0.005564190	1.024824459 Hartree
97	RY*(2)C7 s(2.91%)p30.83(89.81%)d2.50(7.28%)	0.004819047	1.125798378 Hartree
98	RY*(3)C7 s(0.00%)p1.00(3.39%)d28.50(96.61%)	0.000730963	1.699575711 Hartree
99	RY*(4)C7 s(0.00%)p1.00(44.74%)d1.24(55.26%)	0.000525934	1.180667530 Hartree
100	RY*(5)C7 s(95.43%)p0.03(2.66%)d0.02(1.91%)	0.000272679	0.826861728 Hartree
101	RY*(6)C7 s(0.00%)p1.00(3.62%)d26.59(96.38%)	0.000127648	2.221665003 Hartree
102	RY*(7)C7 s(7.32%)p0.90(6.62%)d11.75(86.05%)	0.000073752	2.205997398 Hartree
103	RY*(8)C7 s(0.00%)p1.00(51.88%)d0.93(48.12%)	0.000054398	1.095484608 Hartree
104	RY*(9)C7 s(68.90%)p0.01(0.94%)d0.44(30.16%)	0.000053517	3.518543050 Hartree
105	RY*(10)C7 s(25.47%)p0.00(0.00%)d2.93(74.52%)	0.000007235	2.591367399 Hartree
106	RY*(1)C8 s(0.05%)p99.99(92.85%)d99.99(7.10%)	0.004337739	1.106541306 Hartree
107	RY*(2)C8 s(0.21%)p99.99(97.62%)d10.45(2.17%)	0.002474271	0.659754401 Hartree
108	RY*(3)C8 s(0.00%)p1.00(34.51%)d1.90(65.49%)	0.000883027	1.311289289 Hartree
109	RY*(4)C8 s(0.00%)p1.00(55.97%)d0.79(44.03%)	0.000234529	0.991580025 Hartree
110	RY*(5)C8 s(95.83%)p0.01(0.49%)d0.04(3.67%)	0.000223193	0.969523177 Hartree
111	RY*(6)C8 s(3.43%)p0.49(1.68%)d27.64(94.88%)	0.000077486	2.190724101 Hartree
112	RY*(7)C8 s(37.56%)p0.10(3.93%)d1.56(58.51%)	0.000035843	2.652660368 Hartree
113	RY*(8)C8 s(33.98%)p0.10(3.41%)d1.84(62.61%)	0.000033061	2.853773982 Hartree
114	RY*(9)C8 s(29.00%)p0.00(0.09%)d2.45(70.91%)	0.000009524	2.639814063 Hartree
115	RY*(10)C8 s(0.00%)p1.00(9.57%)d9.45(90.43%)	0.000011164	1.553679949 Hartree
116	RY*(1)C9 s(0.14%)p99.99(93.33%)d47.32(6.53%)	0.004426279	1.104225937 Hartree
117	RY*(2)C9 s(0.04%)p99.99(98.07%)d50.06(1.89%)	0.002612943	0.587645382 Hartree
118	RY*(3)C9 s(0.00%)p1.00(68.25%)d0.47(31.75%)	0.000477414	0.866829848 Hartree
119	RY*(4)C9 s(0.00%)p1.00(27.51%)d2.63(72.49%)	0.000311669	1.401501627 Hartree
120	RY*(5)C9 s(97.14%)p0.00(0.05%)d0.03(2.81%)	0.000270035	0.960274157 Hartree
121	RY*(6)C9 s(2.55%)p0.79(2.00%)d37.44(95.45%)	0.000072168	2.210865986 Hartree
122	RY*(7)C9 s(56.91%)p0.01(0.77%)d0.74(42.33%)	0.000036543	3.309243070 Hartree
123	RY*(8)C9 s(0.00%)p1.00(4.28%)d22.34(95.72%)	0.000022699	1.599837124 Hartree
124	RY*(9)C9 s(1.20%)p3.55(4.25%)d78.89(94.55%)	0.000015034	1.957230976 Hartree
125	RY*(10)C9 s(42.08%)p0.04(1.62%)d1.34(56.30%)	0.000009825	2.867671011 Hartree
126	RY*(1)C10 s(0.00%)p1.00(96.25%)d0.04(3.75%)	0.006379582	0.896422551 Hartree
127	RY*(2)C10 s(4.36%)p19.45(84.77%)d2.49(10.87%)	0.004343154	1.099654499 Hartree
128	RY*(3)C10 s(0.00%)p1.00(2.39%)d40.86(97.61%)	0.001691873	1.665209186 Hartree
129	RY*(4)C10 s(0.00%)p1.00(0.03%)d99.99(99.97%)	0.000747090	1.729090656 Hartree
130	RY*(5)C10 s(89.03%)p0.07(6.16%)d0.05(4.81%)	0.000218191	0.768879911 Hartree
131	RY*(6)C10 s(0.00%)p1.00(3.80%)d25.34(96.20%)	0.000171100	2.172895072 Hartree
132	RY*(7)C10 s(3.79%)p2.32(8.78%)d23.09(87.43%)	0.000138046	2.007238813 Hartree
133	RY*(8)C10 s(79.04%)p0.00(0.01%)d0.26(20.95%)	0.000058191	3.676199914 Hartree
134	RY*(9)C10 s(0.00%)p1.00(97.63%)d0.02(2.37%)	0.000046796	0.540306430 Hartree
135	RY*(10)C10 s(23.92%)p0.01(0.28%)d3.17(75.80%)	0.000005374	2.454439354 Hartree
136	RY*(1)C11 s(0.14%)p99.99(93.33%)d47.32(6.53%)	0.004426279	1.104225937 Hartree
137	RY*(2)C11 s(0.04%)p99.99(98.07%)d50.06(1.89%)	0.002612943	0.587645382 Hartree
138	RY*(3)C11 s(0.00%)p1.00(59.27%)d0.69(40.73%)	0.000552123	0.984306543 Hartree
139	RY*(4)C11 s(0.00%)p1.00(36.45%)d1.74(63.55%)	0.000294521	1.284013136 Hartree
140	RY*(5)C11 s(97.14%)p0.00(0.05%)d0.03(2.81%)	0.000270035	0.960274157 Hartree
141	RY*(6)C11 s(2.55%)p0.79(2.00%)d37.44(95.45%)	0.000072168	2.210865986 Hartree
142	RY*(7)C11 s(56.91%)p0.01(0.77%)d0.74(42.33%)	0.000036543	3.309243070 Hartree
143	RY*(8)C11 s(0.00%)p1.00(4.32%)d22.14(95.68%)	0.000022676	1.599566798 Hartree
144	RY*(9)C11 s(1.20%)p3.55(4.25%)d78.89(94.55%)	0.000015034	1.957230976 Hartree
145	RY*(10)C11 s(42.08%)p0.04(1.62%)d1.34(56.30%)	0.000009825	2.867671010 Hartree
146	RY*(1)C12 s(0.05%)p99.99(92.85%)d99.99(7.10%)	0.004337739	1.106541306 Hartree
147	RY*(2)C12 s(0.21%)p99.99(97.62%)d10.45(2.17%)	0.002474271	0.659754401 Hartree
148	RY*(3)C12 s(0.00%)p1.00(36.61%)d1.73(63.39%)	0.001140550	1.281631526 Hartree
149	RY*(4)C12 s(95.83%)p0.01(0.49%)d0.04(3.67%)	0.000223193	0.969523177 Hartree
150	RY*(5)C12 s(0.00%)p1.00(53.63%)d0.86(46.37%)	0.000223046	1.022490133 Hartree
151	RY*(6)C12 s(3.43%)p0.49(1.68%)d27.64(94.88%)	0.000077486	2.190724101 Hartree
152	RY*(7)C12 s(37.57%)p0.10(3.93%)d1.56(58.50%)	0.000035844	2.652722743 Hartree
153	RY*(8)C12 s(33.97%)p0.10(3.41%)d1.84(62.61%)	0.000033061	2.853711609 Hartree
154	RY*(9)C12 s(29.00%)p0.00(0.09%)d2.45(70.91%)	0.000009524	2.639814061 Hartree
155	RY*(10)C12 s(0.00%)p1.00(9.80%)d9.20(90.20%)	0.000011252	1.551132738 Hartree
156	RY*(1)H13 s(100.00%)	0.000700562	0.513160399 Hartree
157	RY*(1)H14 s(100.00%)	0.000698412	0.429511482 Hartree
158	RY*(1)N15 s(0.00%)p1.00(90.17%)d0.11(9.83%)	0.001670351	1.275096287 Hartree
159	RY*(2)N15 s(0.00%)p1.00(88.57%)d0.13(11.43%)	0.000978687	0.676933236 Hartree
160	RY*(3)N15 s(9.07%)p9.74(88.31%)d0.29(2.62%)	0.000129559	0.797208265 Hartree
161	RY*(4)N15 s(61.21%)p0.07(4.57%)d0.56(34.22%)	0.000029056	1.921503956 Hartree
162	RY*(5)N15 s(11.33%)p0.17(1.98%)d7.65(86.68%)	0.000024413	2.082497543 Hartree
163	RY*(6)N15 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000008662	1.518496775 Hartree
164	RY*(7)N15 s(0.00%)p1.00(9.87%)d9.13(90.13%)	0.000006717	1.904690338 Hartree
165	RY*(8)N15 s(0.00%)p1.00(11.43%)d7.75(88.57%)	0.000002736	1.582859366 Hartree
166	RY*(9)N15 s(31.02%)p0.11(3.40%)d2.11(65.58%)	0.000004180	1.924567782 Hartree
167	RY*(10)N15 s(87.48%)p0.02(1.72%)d0.12(10.80%)	0.000004173	2.654377744 Hartree
168	RY*(1)H16 s(100.00%)	0.000639172	0.455480612 Hartree
169	RY*(1)H17 s(100.00%)	0.000639172	0.455480612 Hartree
170	RY*(1)H18 s(100.00%)	0.000698412	0.429511482 Hartree
171	RY*(1)H19 s(100.00%)	0.000700562	0.513160399 Hartree
172	RY*(1)H20 s(100.00%)	0.000596035	0.611383894 Hartree
173	RY*(1)H21 s(100.00%)	0.000677203	0.501886540 Hartree
174	RY*(1)H22 s(100.00%)	0.000677203	0.501886540 Hartree

Natural Bond Orbitals

Display Range		- / 174
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	617, 618	1.990573086	-0.786616243 Hartree
2	BD(1)C1-H20	619, 620	1.986240739	-0.664210649 Hartree
3	BD(1)C1-H21	621, 622	1.960461587	-0.660463060 Hartree
4	BD(1)C1-H22	623, 624	1.960461587	-0.660463060 Hartree
5	BD(1)C2-C3	625, 626	1.990573086	-0.786616243 Hartree
6	BD(1)C2-C7	627, 628	1.981729800	-0.800437984 Hartree
7	BD(1)C3-H4	629, 630	1.986240739	-0.664210649 Hartree
8	BD(1)C3-H5	631, 632	1.960461587	-0.660463060 Hartree
9	BD(1)C3-H6	633, 634	1.960461587	-0.660463060 Hartree
10	BD(1)C7-C8	635, 636	1.979359241	-0.851051058 Hartree
11	BD(1)C7-C12	637, 638	1.979359241	-0.851051058 Hartree
12	BD(2)C7-C12	639, 640	1.504667467	-0.403382431 Hartree
13	BD(1)C8-C9	641, 642	1.977365102	-0.836342874 Hartree
14	BD(2)C8-C9	643, 644	1.711524806	-0.404262156 Hartree
15	BD(1)C8-H19	645, 646	1.978930873	-0.686285232 Hartree
16	BD(1)C9-C10	647, 648	1.981889943	-0.858242388 Hartree
17	BD(1)C9-H18	649, 650	1.981098337	-0.675347307 Hartree
18	BD(1)C10-C11	651, 652	1.981889943	-0.858242388 Hartree
19	BD(2)C10-C11	653, 654	1.501689445	-0.402429585 Hartree
20	BD(1)C10-N15	655, 656	1.992875810	-0.867326125 Hartree
21	BD(1)C11-C12	657, 658	1.977365102	-0.836342874 Hartree
22	BD(1)C11-H14	659, 660	1.981098337	-0.675347307 Hartree
23	BD(1)C12-H13	661, 662	1.978930874	-0.686285232 Hartree
24	BD(1)N15-H16	663, 664	1.994071298	-0.785024215 Hartree
25	BD(1)N15-H17	665, 666	1.994071299	-0.785024215 Hartree
26	CR(1)C1	667	1.999317959	-10.217563492 Hartree
27	CR(1)C2	668	1.999282428	-10.317551490 Hartree
28	CR(1)C3	669	1.999317959	-10.217563492 Hartree
29	CR(1)C7	670	1.998958270	-10.239331800 Hartree
30	CR(1)C8	671	1.999076224	-10.231527446 Hartree
31	CR(1)C9	672	1.999045260	-10.222651617 Hartree
32	CR(1)C10	673	1.998873157	-10.296185238 Hartree
33	CR(1)C11	674	1.999045260	-10.222651617 Hartree
34	CR(1)C12	675	1.999076224	-10.231527446 Hartree
35	CR(1)N15	676	1.999618234	-14.398299114 Hartree
36	LP*(1)C2	677	0.614046725	-0.285604465 Hartree
37	LP(1)N15	678	1.713341449	-0.390427084 Hartree
38	RY*(1)C1	679	0.002278508	0.633271077 Hartree
39	RY*(2)C1	680	0.000427579	0.511288768 Hartree
40	RY*(3)C1	681	0.000279744	1.491585543 Hartree
41	RY*(4)C1	682	0.000048857	1.381879798 Hartree
42	RY*(5)C1	683	0.000025293	0.857414552 Hartree
43	RY*(6)C1	684	0.000014345	2.011056886 Hartree
44	RY*(7)C1	685	0.000004231	1.750872432 Hartree
45	RY*(8)C1	686	0.000004600	3.733224367 Hartree
46	RY*(9)C1	687	0.000008813	2.007227410 Hartree
47	RY*(10)C1	688	0.000005736	1.724358414 Hartree
48	RY*(1)C2	689	0.004623145	0.984900230 Hartree
49	RY*(2)C2	690	0.001797409	0.810786413 Hartree
50	RY*(3)C2	691	0.001694344	0.867599687 Hartree
51	RY*(4)C2	692	0.000373981	1.675013272 Hartree
52	RY*(5)C2	693	0.000368083	1.627752477 Hartree
53	RY*(6)C2	694	0.000291725	1.110558503 Hartree
54	RY*(7)C2	695	0.000198370	2.034181013 Hartree
55	RY*(8)C2	696	0.000125844	1.345188306 Hartree
56	RY*(9)C2	697	0.000009768	2.061940090 Hartree
57	RY*(10)C2	698	0.000006666	3.957757219 Hartree
58	RY*(1)C3	699	0.002278508	0.633271077 Hartree
59	RY*(2)C3	700	0.000427579	0.511288769 Hartree
60	RY*(3)C3	701	0.000279744	1.491585543 Hartree
61	RY*(4)C3	702	0.000048857	1.381879796 Hartree
62	RY*(5)C3	703	0.000025293	0.857414552 Hartree
63	RY*(6)C3	704	0.000014345	2.011056886 Hartree
64	RY*(7)C3	705	0.000004231	1.750872432 Hartree
65	RY*(8)C3	706	0.000004600	3.733224369 Hartree
66	RY*(9)C3	707	0.000008813	2.007227410 Hartree
67	RY*(10)C3	708	0.000005736	1.724358414 Hartree
68	RY*(1)H4	709	0.000596035	0.611383894 Hartree
69	RY*(1)H5	710	0.000677203	0.501886540 Hartree
70	RY*(1)H6	711	0.000677203	0.501886540 Hartree
71	RY*(1)C7	712	0.005564190	1.024824459 Hartree
72	RY*(2)C7	713	0.004819047	1.125798378 Hartree
73	RY*(3)C7	714	0.000730963	1.699575711 Hartree
74	RY*(4)C7	715	0.000525934	1.180667530 Hartree
75	RY*(5)C7	716	0.000272679	0.826861728 Hartree
76	RY*(6)C7	717	0.000127648	2.221665003 Hartree
77	RY*(7)C7	718	0.000073752	2.205997398 Hartree
78	RY*(8)C7	719	0.000054398	1.095484608 Hartree
79	RY*(9)C7	720	0.000053517	3.518543050 Hartree
80	RY*(10)C7	721	0.000007235	2.591367399 Hartree
81	RY*(1)C8	722	0.004337739	1.106541306 Hartree
82	RY*(2)C8	723	0.002474271	0.659754401 Hartree
83	RY*(3)C8	724	0.000883027	1.311289289 Hartree
84	RY*(4)C8	725	0.000234529	0.991580025 Hartree
85	RY*(5)C8	726	0.000223193	0.969523177 Hartree
86	RY*(6)C8	727	0.000077486	2.190724101 Hartree
87	RY*(7)C8	728	0.000035843	2.652660368 Hartree
88	RY*(8)C8	729	0.000033061	2.853773982 Hartree
89	RY*(9)C8	730	0.000009524	2.639814063 Hartree
90	RY*(10)C8	731	0.000011164	1.553679949 Hartree
91	RY*(1)C9	732	0.004426279	1.104225937 Hartree
92	RY*(2)C9	733	0.002612943	0.587645382 Hartree
93	RY*(3)C9	734	0.000477414	0.866829848 Hartree
94	RY*(4)C9	735	0.000311669	1.401501627 Hartree
95	RY*(5)C9	736	0.000270035	0.960274157 Hartree
96	RY*(6)C9	737	0.000072168	2.210865986 Hartree
97	RY*(7)C9	738	0.000036543	3.309243070 Hartree
98	RY*(8)C9	739	0.000022699	1.599837124 Hartree
99	RY*(9)C9	740	0.000015034	1.957230976 Hartree
100	RY*(10)C9	741	0.000009825	2.867671011 Hartree
101	RY*(1)C10	742	0.006379582	0.896422551 Hartree
102	RY*(2)C10	743	0.004343154	1.099654499 Hartree
103	RY*(3)C10	744	0.001691873	1.665209186 Hartree
104	RY*(4)C10	745	0.000747090	1.729090656 Hartree
105	RY*(5)C10	746	0.000218191	0.768879911 Hartree
106	RY*(6)C10	747	0.000171100	2.172895072 Hartree
107	RY*(7)C10	748	0.000138046	2.007238813 Hartree
108	RY*(8)C10	749	0.000058191	3.676199914 Hartree
109	RY*(9)C10	750	0.000046796	0.540306430 Hartree
110	RY*(10)C10	751	0.000005374	2.454439354 Hartree
111	RY*(1)C11	752	0.004426279	1.104225937 Hartree
112	RY*(2)C11	753	0.002612943	0.587645382 Hartree
113	RY*(3)C11	754	0.000552123	0.984306543 Hartree
114	RY*(4)C11	755	0.000294521	1.284013136 Hartree
115	RY*(5)C11	756	0.000270035	0.960274157 Hartree
116	RY*(6)C11	757	0.000072168	2.210865986 Hartree
117	RY*(7)C11	758	0.000036543	3.309243070 Hartree
118	RY*(8)C11	759	0.000022676	1.599566798 Hartree
119	RY*(9)C11	760	0.000015034	1.957230976 Hartree
120	RY*(10)C11	761	0.000009825	2.867671010 Hartree
121	RY*(1)C12	762	0.004337739	1.106541306 Hartree
122	RY*(2)C12	763	0.002474271	0.659754401 Hartree
123	RY*(3)C12	764	0.001140550	1.281631526 Hartree
124	RY*(4)C12	765	0.000223193	0.969523177 Hartree
125	RY*(5)C12	766	0.000223046	1.022490133 Hartree
126	RY*(6)C12	767	0.000077486	2.190724101 Hartree
127	RY*(7)C12	768	0.000035844	2.652722743 Hartree
128	RY*(8)C12	769	0.000033061	2.853711609 Hartree
129	RY*(9)C12	770	0.000009524	2.639814061 Hartree
130	RY*(10)C12	771	0.000011252	1.551132738 Hartree
131	RY*(1)H13	772	0.000700562	0.513160399 Hartree
132	RY*(1)H14	773	0.000698412	0.429511482 Hartree
133	RY*(1)N15	774	0.001670351	1.275096287 Hartree
134	RY*(2)N15	775	0.000978687	0.676933236 Hartree
135	RY*(3)N15	776	0.000129559	0.797208265 Hartree
136	RY*(4)N15	777	0.000029056	1.921503956 Hartree
137	RY*(5)N15	778	0.000024413	2.082497543 Hartree
138	RY*(6)N15	779	0.000008662	1.518496775 Hartree
139	RY*(7)N15	780	0.000006717	1.904690338 Hartree
140	RY*(8)N15	781	0.000002736	1.582859366 Hartree
141	RY*(9)N15	782	0.000004180	1.924567782 Hartree
142	RY*(10)N15	783	0.000004173	2.654377744 Hartree
143	RY*(1)H16	784	0.000639172	0.455480612 Hartree
144	RY*(1)H17	785	0.000639172	0.455480612 Hartree
145	RY*(1)H18	786	0.000698412	0.429511482 Hartree
146	RY*(1)H19	787	0.000700562	0.513160399 Hartree
147	RY*(1)H20	788	0.000596035	0.611383894 Hartree
148	RY*(1)H21	789	0.000677203	0.501886540 Hartree
149	RY*(1)H22	790	0.000677203	0.501886540 Hartree
150	BD*(1)C1-C2		0.010067262	0.204352081 Hartree
151	BD*(1)C1-H20		0.007281894	0.317567216 Hartree
152	BD*(1)C1-H21		0.005849546	0.309219720 Hartree
153	BD*(1)C1-H22		0.005849546	0.309219720 Hartree
154	BD*(1)C2-C3		0.010067262	0.204352080 Hartree
155	BD*(1)C2-C7		0.030129362	0.228727767 Hartree
156	BD*(1)C3-H4		0.007281894	0.317567216 Hartree
157	BD*(1)C3-H5		0.005849546	0.309219720 Hartree
158	BD*(1)C3-H6		0.005849546	0.309219720 Hartree
159	BD*(1)C7-C8		0.019530356	0.374694889 Hartree
160	BD*(1)C7-C12		0.019530356	0.374694889 Hartree
161	BD*(2)C7-C12		0.463030491	-0.141848530 Hartree
162	BD*(1)C8-C9		0.010586976	0.380024526 Hartree
163	BD*(2)C8-C9		0.209189263	-0.132749863 Hartree
164	BD*(1)C8-H19		0.012464422	0.322900997 Hartree
165	BD*(1)C9-C10		0.017157301	0.370214862 Hartree
166	BD*(1)C9-H18		0.009702025	0.321882546 Hartree
167	BD*(1)C10-C11		0.017157301	0.370214862 Hartree
168	BD*(2)C10-C11		0.393404910	-0.139222867 Hartree
169	BD*(1)C10-N15		0.021855756	0.141374561 Hartree
170	BD*(1)C11-C12		0.010586976	0.380024526 Hartree
171	BD*(1)C11-H14		0.009702025	0.321882546 Hartree
172	BD*(1)C12-H13		0.012464422	0.322900997 Hartree
173	BD*(1)N15-H16		0.003509853	0.238155606 Hartree
174	BD*(1)N15-H17		0.003509853	0.238155606 Hartree

Quote

A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE"

WebMO Job Summary

609250: C9H12N(+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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