WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₁₀H₁₀ClN
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-902.014232683 Hartree
Dipole Moment	4.6516 Debye
Server	default (2753781)
CPU time	210 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.0464553	0.06826240105
b	0.3981273	0.01328009726
c	0.3732166	0.01244916575

Molecular Orbitals

Display Range		- / 204
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.54306 Hartree
2	-	2	-14.34446 Hartree
3	-	2	-10.27428 Hartree
4	-	2	-10.26012 Hartree
5	-	2	-10.24251 Hartree
6	-	2	-10.23369 Hartree
7	-	2	-10.23134 Hartree
8	-	2	-10.23098 Hartree
9	-	2	-10.22401 Hartree
10	-	2	-10.22381 Hartree
11	-	2	-10.20085 Hartree
12	-	2	-10.20072 Hartree
13	-	2	-9.46054 Hartree
14	-	2	-7.22427 Hartree
15	-	2	-7.21466 Hartree
16	-	2	-7.21457 Hartree
17	-	2	-0.90446 Hartree
18	-	2	-0.89572 Hartree
19	-	2	-0.86298 Hartree
20	-	2	-0.79025 Hartree
21	-	2	-0.76895 Hartree
22	-	2	-0.75528 Hartree
23	-	2	-0.71651 Hartree
24	-	2	-0.65338 Hartree
25	-	2	-0.63122 Hartree
26	-	2	-0.57835 Hartree
27	-	2	-0.56084 Hartree
28	-	2	-0.50103 Hartree
29	-	2	-0.48608 Hartree
30	-	2	-0.47637 Hartree
31	-	2	-0.47033 Hartree
32	-	2	-0.44906 Hartree
33	-	2	-0.43960 Hartree
34	-	2	-0.42444 Hartree
35	-	2	-0.40814 Hartree
36	-	2	-0.39868 Hartree
37	-	2	-0.39036 Hartree
38	-	2	-0.38395 Hartree
39	-	2	-0.37216 Hartree
40	-	2	-0.36451 Hartree
41	-	2	-0.35835 Hartree
42	-	2	-0.33947 Hartree
43	-	2	-0.33023 Hartree
44	-	2	-0.30754 Hartree
45	-	2	-0.30345 Hartree
46	-	2	-0.27466 Hartree
47	-	2	-0.26400 Hartree
48	-	0	-0.05767 Hartree
49	-	0	-0.03528 Hartree
50	-	0	0.02566 Hartree
51	-	0	0.02892 Hartree
52	-	0	0.06516 Hartree
53	-	0	0.06816 Hartree
54	-	0	0.09041 Hartree
55	-	0	0.11253 Hartree
56	-	0	0.12374 Hartree
57	-	0	0.13414 Hartree
58	-	0	0.13660 Hartree
59	-	0	0.14230 Hartree
60	-	0	0.15095 Hartree
61	-	0	0.16483 Hartree
62	-	0	0.17707 Hartree
63	-	0	0.18040 Hartree
64	-	0	0.18651 Hartree
65	-	0	0.20330 Hartree
66	-	0	0.21081 Hartree
67	-	0	0.22323 Hartree
68	-	0	0.27701 Hartree
69	-	0	0.28484 Hartree
70	-	0	0.29754 Hartree
71	-	0	0.31261 Hartree
72	-	0	0.37063 Hartree
73	-	0	0.38235 Hartree
74	-	0	0.42639 Hartree
75	-	0	0.43819 Hartree
76	-	0	0.45251 Hartree
77	-	0	0.46742 Hartree
78	-	0	0.48468 Hartree
79	-	0	0.48724 Hartree
80	-	0	0.50049 Hartree
81	-	0	0.50698 Hartree
82	-	0	0.51810 Hartree
83	-	0	0.53670 Hartree
84	-	0	0.54771 Hartree
85	-	0	0.56110 Hartree
86	-	0	0.56940 Hartree
87	-	0	0.57621 Hartree
88	-	0	0.58440 Hartree
89	-	0	0.58757 Hartree
90	-	0	0.59437 Hartree
91	-	0	0.59979 Hartree
92	-	0	0.62870 Hartree
93	-	0	0.66640 Hartree
94	-	0	0.66786 Hartree
95	-	0	0.67622 Hartree
96	-	0	0.68892 Hartree
97	-	0	0.70353 Hartree
98	-	0	0.70635 Hartree
99	-	0	0.73747 Hartree
100	-	0	0.75368 Hartree
101	-	0	0.76911 Hartree
102	-	0	0.78015 Hartree
103	-	0	0.81461 Hartree
104	-	0	0.83149 Hartree
105	-	0	0.83568 Hartree
106	-	0	0.84341 Hartree
107	-	0	0.85398 Hartree
108	-	0	0.85892 Hartree
109	-	0	0.87125 Hartree
110	-	0	0.87611 Hartree
111	-	0	0.88866 Hartree
112	-	0	0.89269 Hartree
113	-	0	0.89774 Hartree
114	-	0	0.90219 Hartree
115	-	0	0.90850 Hartree
116	-	0	0.93741 Hartree
117	-	0	0.94244 Hartree
118	-	0	0.96134 Hartree
119	-	0	0.97276 Hartree
120	-	0	0.99155 Hartree
121	-	0	0.99421 Hartree
122	-	0	1.05306 Hartree
123	-	0	1.07510 Hartree
124	-	0	1.08780 Hartree
125	-	0	1.12208 Hartree
126	-	0	1.13657 Hartree
127	-	0	1.15021 Hartree
128	-	0	1.17269 Hartree
129	-	0	1.19187 Hartree
130	-	0	1.23968 Hartree
131	-	0	1.25729 Hartree
132	-	0	1.33199 Hartree
133	-	0	1.35601 Hartree
134	-	0	1.38419 Hartree
135	-	0	1.40558 Hartree
136	-	0	1.42042 Hartree
137	-	0	1.42599 Hartree
138	-	0	1.43908 Hartree
139	-	0	1.47961 Hartree
140	-	0	1.51456 Hartree
141	-	0	1.53749 Hartree
142	-	0	1.55707 Hartree
143	-	0	1.58980 Hartree
144	-	0	1.61347 Hartree
145	-	0	1.70845 Hartree
146	-	0	1.72957 Hartree
147	-	0	1.74386 Hartree
148	-	0	1.76903 Hartree
149	-	0	1.77337 Hartree
150	-	0	1.78910 Hartree
151	-	0	1.80181 Hartree
152	-	0	1.83712 Hartree
153	-	0	1.86284 Hartree
154	-	0	1.87635 Hartree
155	-	0	1.93401 Hartree
156	-	0	1.94203 Hartree
157	-	0	1.94565 Hartree
158	-	0	1.94688 Hartree
159	-	0	1.96648 Hartree
160	-	0	1.98179 Hartree
161	-	0	1.99282 Hartree
162	-	0	2.02971 Hartree
163	-	0	2.07395 Hartree
164	-	0	2.07831 Hartree
165	-	0	2.09107 Hartree
166	-	0	2.10337 Hartree
167	-	0	2.13957 Hartree
168	-	0	2.20442 Hartree
169	-	0	2.23350 Hartree
170	-	0	2.24454 Hartree
171	-	0	2.24703 Hartree
172	-	0	2.25735 Hartree
173	-	0	2.26811 Hartree
174	-	0	2.32995 Hartree
175	-	0	2.37115 Hartree
176	-	0	2.44858 Hartree
177	-	0	2.47404 Hartree
178	-	0	2.48496 Hartree
179	-	0	2.54217 Hartree
180	-	0	2.56455 Hartree
181	-	0	2.58342 Hartree
182	-	0	2.61608 Hartree
183	-	0	2.67616 Hartree
184	-	0	2.69781 Hartree
185	-	0	2.71763 Hartree
186	-	0	2.76154 Hartree
187	-	0	2.76493 Hartree
188	-	0	2.85687 Hartree
189	-	0	2.87308 Hartree
190	-	0	3.06263 Hartree
191	-	0	3.15159 Hartree
192	-	0	3.33352 Hartree
193	-	0	3.96088 Hartree
194	-	0	4.04569 Hartree
195	-	0	4.07909 Hartree
196	-	0	4.13421 Hartree
197	-	0	4.14647 Hartree
198	-	0	4.25231 Hartree
199	-	0	4.28376 Hartree
200	-	0	4.29748 Hartree
201	-	0	4.31619 Hartree
202	-	0	4.45994 Hartree
203	-	0	4.57670 Hartree
204	-	0	4.71570 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.06119
2	C	-0.66989
3	H	0.24102
4	H	0.24459
5	H	0.24212
6	C	-0.68666
7	H	0.24630
8	H	0.23704
9	H	0.25177
10	C	-0.03238
11	C	-0.21412
12	C	-0.18836
13	C	-0.15324
14	C	-0.18477
15	C	-0.22977
16	H	0.24958
17	H	0.25738
18	C	0.28571
19	N	-0.31578
20	H	0.25816
21	H	0.25328
22	Cl	-0.03079

Natural Atomic Orbitals

Display Range		- / 204
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.998880412	-10.144288492 Hartree
2	C1 Val(2S)	0.960017206	-0.289059961 Hartree
3	C1 Ryd(3S)	0.000904541	1.496441468 Hartree
4	C1 Ryd(4S)	0.000033084	4.310262612 Hartree
5	C1 Val(2p)	1.042112215	-0.143135096 Hartree
6	C1 Ryd(3p)	0.005186303	0.702917086 Hartree
7	C1 Val(2p)	1.018686418	-0.162959803 Hartree
8	C1 Ryd(3p)	0.007454040	0.861932426 Hartree
9	C1 Val(2p)	1.016494684	-0.163829056 Hartree
10	C1 Ryd(3p)	0.005141677	0.774630451 Hartree
11	C1 Ryd(3d)	0.000985769	2.069447792 Hartree
12	C1 Ryd(3d)	0.001192059	1.961006656 Hartree
13	C1 Ryd(3d)	0.001733675	2.023426212 Hartree
14	C1 Ryd(3d)	0.001234578	2.237271390 Hartree
15	C1 Ryd(3d)	0.001130556	2.202209438 Hartree
16	C2 Cor(1S)	1.999320564	-10.064210108 Hartree
17	C2 Val(2S)	1.099213995	-0.276497536 Hartree
18	C2 Ryd(3S)	0.000738811	1.282876324 Hartree
19	C2 Ryd(4S)	0.000017171	4.200033029 Hartree
20	C2 Val(2p)	1.238583853	-0.104893509 Hartree
21	C2 Ryd(3p)	0.002265390	0.687056476 Hartree
22	C2 Val(2p)	1.243585720	-0.104687844 Hartree
23	C2 Ryd(3p)	0.002729848	0.679536011 Hartree
24	C2 Val(2p)	1.078263809	-0.100567324 Hartree
25	C2 Ryd(3p)	0.001865532	0.548714406 Hartree
26	C2 Ryd(3d)	0.000424249	1.945307441 Hartree
27	C2 Ryd(3d)	0.000418048	1.951079093 Hartree
28	C2 Ryd(3d)	0.000722618	2.071735838 Hartree
29	C2 Ryd(3d)	0.001058820	2.173239634 Hartree
30	C2 Ryd(3d)	0.000683012	2.146670520 Hartree
31	H3 Val(1S)	0.758052294	0.076043392 Hartree
32	H3 Ryd(2S)	0.000931788	0.676499246 Hartree
33	H4 Val(1S)	0.754251670	0.078152561 Hartree
34	H4 Ryd(2S)	0.001157582	0.642562909 Hartree
35	H5 Val(1S)	0.757018327	0.071171119 Hartree
36	H5 Ryd(2S)	0.000857964	0.642506251 Hartree
37	C6 Cor(1S)	1.999341355	-10.063298322 Hartree
38	C6 Val(2S)	1.096418889	-0.278697055 Hartree
39	C6 Ryd(3S)	0.000742164	1.346855165 Hartree
40	C6 Ryd(4S)	0.000018071	4.197630341 Hartree
41	C6 Val(2p)	1.251585681	-0.110660446 Hartree
42	C6 Ryd(3p)	0.003262451	0.818613639 Hartree
43	C6 Val(2p)	1.081662064	-0.103562633 Hartree
44	C6 Ryd(3p)	0.002004021	0.546591408 Hartree
45	C6 Val(2p)	1.245725239	-0.108271151 Hartree
46	C6 Ryd(3p)	0.002583799	0.674872908 Hartree
47	C6 Ryd(3d)	0.000429317	1.963067361 Hartree
48	C6 Ryd(3d)	0.000460035	1.942174386 Hartree
49	C6 Ryd(3d)	0.000746673	2.048969178 Hartree
50	C6 Ryd(3d)	0.000857027	2.184361117 Hartree
51	C6 Ryd(3d)	0.000827545	2.132186933 Hartree
52	H7 Val(1S)	0.752498722	0.073893069 Hartree
53	H7 Ryd(2S)	0.001199277	0.678408127 Hartree
54	H8 Val(1S)	0.761994286	0.060630523 Hartree
55	H8 Ryd(2S)	0.000968403	0.695663568 Hartree
56	H9 Val(1S)	0.747200349	0.083203128 Hartree
57	H9 Ryd(2S)	0.001028550	0.635492204 Hartree
58	C10 Cor(1S)	1.998992254	-10.083379302 Hartree
59	C10 Val(2S)	0.889454642	-0.182061525 Hartree
60	C10 Ryd(3S)	0.001576411	1.043021490 Hartree
61	C10 Ryd(4S)	0.000039927	4.263111541 Hartree
62	C10 Val(2p)	1.055137067	-0.083377163 Hartree
63	C10 Ryd(3p)	0.005201725	1.154126775 Hartree
64	C10 Val(2p)	1.089150279	-0.084378567 Hartree
65	C10 Ryd(3p)	0.004822226	0.957800427 Hartree
66	C10 Val(2p)	0.981932610	-0.124807407 Hartree
67	C10 Ryd(3p)	0.003133425	0.720268107 Hartree
68	C10 Ryd(3d)	0.000745089	2.413611417 Hartree
69	C10 Ryd(3d)	0.000501280	1.937317292 Hartree
70	C10 Ryd(3d)	0.000544832	1.963382730 Hartree
71	C10 Ryd(3d)	0.000725936	2.339946051 Hartree
72	C10 Ryd(3d)	0.000420587	2.228687733 Hartree
73	C11 Cor(1S)	1.999057968	-10.079445370 Hartree
74	C11 Val(2S)	0.964921099	-0.202080810 Hartree
75	C11 Ryd(3S)	0.000627680	1.109004735 Hartree
76	C11 Ryd(4S)	0.000038074	4.096827613 Hartree
77	C11 Val(2p)	1.092855863	-0.071749783 Hartree
78	C11 Ryd(3p)	0.004207522	0.866336584 Hartree
79	C11 Val(2p)	1.151316431	-0.077860591 Hartree
80	C11 Ryd(3p)	0.004720625	0.951024474 Hartree
81	C11 Val(2p)	0.992992915	-0.127561619 Hartree
82	C11 Ryd(3p)	0.000647788	0.639737581 Hartree
83	C11 Ryd(3d)	0.000819060	2.306773544 Hartree
84	C11 Ryd(3d)	0.000455013	1.881368047 Hartree
85	C11 Ryd(3d)	0.000399678	1.896289238 Hartree
86	C11 Ryd(3d)	0.000639070	2.370846485 Hartree
87	C11 Ryd(3d)	0.000416431	2.224593300 Hartree
88	C12 Cor(1S)	1.999071925	-10.088045987 Hartree
89	C12 Val(2S)	0.969794793	-0.207841537 Hartree
90	C12 Ryd(3S)	0.000610762	1.172125592 Hartree
91	C12 Ryd(4S)	0.000028883	4.023634289 Hartree
92	C12 Val(2p)	1.079382393	-0.070391950 Hartree
93	C12 Ryd(3p)	0.003687535	0.789499314 Hartree
94	C12 Val(2p)	1.155115537	-0.084191912 Hartree
95	C12 Ryd(3p)	0.004846714	0.991926929 Hartree
96	C12 Val(2p)	0.972421378	-0.128653357 Hartree
97	C12 Ryd(3p)	0.000639230	0.614788648 Hartree
98	C12 Ryd(3d)	0.000844914	2.304462244 Hartree
99	C12 Ryd(3d)	0.000509327	1.893236652 Hartree
100	C12 Ryd(3d)	0.000373583	1.874019093 Hartree
101	C12 Ryd(3d)	0.000605601	2.348482012 Hartree
102	C12 Ryd(3d)	0.000432300	2.221416526 Hartree
103	C13 Cor(1S)	1.998841249	-10.121569867 Hartree
104	C13 Val(2S)	0.920023813	-0.203011590 Hartree
105	C13 Ryd(3S)	0.000681199	1.149307755 Hartree
106	C13 Ryd(4S)	0.000033172	4.013317586 Hartree
107	C13 Val(2p)	1.041326258	-0.096214940 Hartree
108	C13 Ryd(3p)	0.005810324	1.160503903 Hartree
109	C13 Val(2p)	1.105272001	-0.097244457 Hartree
110	C13 Ryd(3p)	0.002810678	0.919474674 Hartree
111	C13 Val(2p)	1.074810966	-0.140215827 Hartree
112	C13 Ryd(3p)	0.000581923	0.692605794 Hartree
113	C13 Ryd(3d)	0.000714293	2.395700863 Hartree
114	C13 Ryd(3d)	0.000386093	1.870103437 Hartree
115	C13 Ryd(3d)	0.000570746	1.944921122 Hartree
116	C13 Ryd(3d)	0.000972406	2.397512301 Hartree
117	C13 Ryd(3d)	0.000409841	2.259568223 Hartree
118	C14 Cor(1S)	1.999070484	-10.087975239 Hartree
119	C14 Val(2S)	0.968187773	-0.206834750 Hartree
120	C14 Ryd(3S)	0.000640747	1.195225303 Hartree
121	C14 Ryd(4S)	0.000028407	4.010049697 Hartree
122	C14 Val(2p)	1.090249574	-0.070873348 Hartree
123	C14 Ryd(3p)	0.003742174	0.818560909 Hartree
124	C14 Val(2p)	1.140544046	-0.083005726 Hartree
125	C14 Ryd(3p)	0.004792752	0.953732298 Hartree
126	C14 Val(2p)	0.974102073	-0.129432425 Hartree
127	C14 Ryd(3p)	0.000659972	0.620685892 Hartree
128	C14 Ryd(3d)	0.000851846	2.309658686 Hartree
129	C14 Ryd(3d)	0.000490379	1.879665000 Hartree
130	C14 Ryd(3d)	0.000399160	1.883187238 Hartree
131	C14 Ryd(3d)	0.000593434	2.350400974 Hartree
132	C14 Ryd(3d)	0.000414951	2.226687054 Hartree
133	C15 Cor(1S)	1.999056516	-10.079014969 Hartree
134	C15 Val(2S)	0.962371486	-0.202071076 Hartree
135	C15 Ryd(3S)	0.000597211	1.101411679 Hartree
136	C15 Ryd(4S)	0.000038120	4.101909629 Hartree
137	C15 Val(2p)	1.085439560	-0.073011810 Hartree
138	C15 Ryd(3p)	0.003590157	0.929937858 Hartree
139	C15 Val(2p)	1.165735184	-0.082176269 Hartree
140	C15 Ryd(3p)	0.004678203	0.985892256 Hartree
141	C15 Val(2p)	1.004958504	-0.129753303 Hartree
142	C15 Ryd(3p)	0.000578704	0.630063094 Hartree
143	C15 Ryd(3d)	0.000801742	2.323389003 Hartree
144	C15 Ryd(3d)	0.000449731	1.894180290 Hartree
145	C15 Ryd(3d)	0.000359940	1.885241632 Hartree
146	C15 Ryd(3d)	0.000679296	2.374532331 Hartree
147	C15 Ryd(3d)	0.000437600	2.222250369 Hartree
148	H16 Val(1S)	0.749549359	0.069280189 Hartree
149	H16 Ryd(2S)	0.000868313	0.637598572 Hartree
150	H17 Val(1S)	0.741949843	0.076889216 Hartree
151	H17 Ryd(2S)	0.000668382	0.544374449 Hartree
152	C18 Cor(1S)	1.999393336	-10.121997315 Hartree
153	C18 Val(2S)	0.873474390	-0.178796929 Hartree
154	C18 Ryd(3S)	0.008581404	1.034823910 Hartree
155	C18 Ryd(4S)	0.000206678	3.725454595 Hartree
156	C18 Val(2p)	0.969712425	0.055574336 Hartree
157	C18 Ryd(3p)	0.017896489	0.754954090 Hartree
158	C18 Val(2p)	0.919079025	-0.102976379 Hartree
159	C18 Ryd(3p)	0.003285818	0.648025737 Hartree
160	C18 Val(2p)	0.919762716	-0.101913482 Hartree
161	C18 Ryd(3p)	0.000347913	0.605905997 Hartree
162	C18 Ryd(3d)	0.000786119	2.386249550 Hartree
163	C18 Ryd(3d)	0.001012702	2.312652755 Hartree
164	C18 Ryd(3d)	0.000013563	1.743871924 Hartree
165	C18 Ryd(3d)	0.000549698	2.717210827 Hartree
166	C18 Ryd(3d)	0.000188989	2.074267024 Hartree
167	N19 Cor(1S)	1.999661878	-14.095582869 Hartree
168	N19 Val(2S)	1.609686852	-0.596501109 Hartree
169	N19 Ryd(3S)	0.003947223	1.804897397 Hartree
170	N19 Ryd(4S)	0.000006511	3.900237101 Hartree
171	N19 Val(2p)	1.505584031	-0.183713218 Hartree
172	N19 Ryd(3p)	0.002071717	0.792000765 Hartree
173	N19 Val(2p)	1.078631431	-0.146345382 Hartree
174	N19 Ryd(3p)	0.000228642	0.815717920 Hartree
175	N19 Val(2p)	1.102667860	-0.146977163 Hartree
176	N19 Ryd(3p)	0.000335948	0.794720392 Hartree
177	N19 Ryd(3d)	0.003955800	1.912323854 Hartree
178	N19 Ryd(3d)	0.004039418	1.858410713 Hartree
179	N19 Ryd(3d)	0.000019092	1.746926639 Hartree
180	N19 Ryd(3d)	0.003691018	2.328175303 Hartree
181	N19 Ryd(3d)	0.001253420	1.941085184 Hartree
182	H20 Val(1S)	0.741176391	0.078364818 Hartree
183	H20 Ryd(2S)	0.000662828	0.545507053 Hartree
184	H21 Val(1S)	0.745624205	0.076213491 Hartree
185	H21 Ryd(2S)	0.001096779	0.588434593 Hartree
186	Cl22 Cor(1S)	1.999999834	-100.091258673 Hartree
187	Cl22 Cor(2S)	1.999774631	-10.567293492 Hartree
188	Cl22 Val(3S)	1.829145790	-1.010204576 Hartree
189	Cl22 Ryd(4S)	0.002988424	0.563881763 Hartree
190	Cl22 Ryd(5S)	0.000005272	4.267314909 Hartree
191	Cl22 Cor(2p)	1.999974849	-7.210270883 Hartree
192	Cl22 Val(3p)	1.846531316	-0.310056971 Hartree
193	Cl22 Ryd(4p)	0.002074083	0.512571678 Hartree
194	Cl22 Cor(2p)	1.999948654	-7.212078835 Hartree
195	Cl22 Val(3p)	1.673672653	-0.298311040 Hartree
196	Cl22 Ryd(4p)	0.002732551	0.503096060 Hartree
197	Cl22 Cor(2p)	1.999950383	-7.212189787 Hartree
198	Cl22 Val(3p)	1.662744125	-0.297213758 Hartree
199	Cl22 Ryd(4p)	0.002710466	0.489619983 Hartree
200	Cl22 Ryd(3d)	0.001459644	1.002633202 Hartree
201	Cl22 Ryd(3d)	0.001521947	0.999995449 Hartree
202	Cl22 Ryd(3d)	0.002968669	1.062524753 Hartree
203	Cl22 Ryd(3d)	0.001216782	0.964468981 Hartree
204	Cl22 Ryd(3d)	0.001366447	1.029500727 Hartree

Natural Hybrid Orbitals

Display Range		- / 204
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(27.37%)p2.65(72.59%)d0.00(0.04%)	1.051388057	-0.169488509 Hartree
2	BD(1)C2(C1) 2s(26.86%)p2.72(73.10%)d0.00(0.04%)	0.954278886	-0.122474474 Hartree
3	BD(1)C1(C6) 1s(27.50%)p2.63(72.46%)d0.00(0.04%)	1.047468133	-0.167195069 Hartree
4	BD(1)C6(C1) 6s(26.79%)p2.73(73.17%)d0.00(0.04%)	0.961777865	-0.123336407 Hartree
5	BD(1)C1(C10) 1s(27.06%)p2.69(72.89%)d0.00(0.06%)	1.016999411	-0.149615931 Hartree
6	BD(1)C10(C1) 10s(31.13%)p2.21(68.83%)d0.00(0.04%)	1.001684744	-0.135632965 Hartree
7	BD(1)C1(Cl22) 1s(18.09%)p4.52(81.72%)d0.01(0.19%)	0.924606042	-0.258936455 Hartree
8	BD(1)Cl22(C1) 22s(18.60%)p4.35(80.96%)d0.02(0.44%)	1.102658499	-0.325106536 Hartree
9	BD(1)C2(H3) 2s(24.35%)p3.11(75.59%)d0.00(0.06%)	1.236468343	-0.148258661 Hartree
10	BD(1)H3(C2) 3s(100.00%)	0.758052003	0.076406532 Hartree
11	BD(1)C2(H4) 2s(24.26%)p3.12(75.68%)d0.00(0.06%)	1.240299579	-0.149007453 Hartree
12	BD(1)H4(C2) 4s(100.00%)	0.754250419	0.078908340 Hartree
13	BD(1)C2(H5) 2s(24.47%)p3.08(75.46%)d0.00(0.06%)	1.232975376	-0.151342664 Hartree
14	BD(1)H5(C2) 5s(100.00%)	0.757017815	0.071651482 Hartree
15	BD(1)C6(H7) 6s(24.23%)p3.13(75.71%)d0.00(0.06%)	1.242494610	-0.154322317 Hartree
16	BD(1)H7(C6) 7s(100.00%)	0.752497828	0.074540072 Hartree
17	BD(1)C6(H8) 6s(24.33%)p3.11(75.60%)d0.00(0.07%)	1.228471408	-0.156122758 Hartree
18	BD(1)H8(C6) 8s(100.00%)	0.761993340	0.061290075 Hartree
19	BD(1)C6(H9) 6s(24.56%)p3.07(75.38%)d0.00(0.06%)	1.248060341	-0.151140341 Hartree
20	BD(1)H9(C6) 9s(100.00%)	0.747199648	0.083770279 Hartree
21	BD(1)C10(C11) 10s(34.30%)p1.91(65.66%)d0.00(0.04%)	1.020590384	-0.104379983 Hartree
22	BD(1)C11(C10) 11s(34.61%)p1.89(65.34%)d0.00(0.04%)	0.978538532	-0.076636480 Hartree
23	BD(1)C10(C15) 10s(34.52%)p1.90(65.44%)d0.00(0.04%)	1.016911990	-0.102697880 Hartree
24	BD(1)C15(C10) 15s(34.35%)p1.91(65.61%)d0.00(0.04%)	0.980870411	-0.079891494 Hartree
25	BD(2)C10(C15) 10s(0.01%)p1.00(99.96%)d0.00(0.04%)	0.978376090	-0.126149657 Hartree
26	BD(2)C15(C10) 15s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.000970173	-0.131607505 Hartree
27	BD(1)C11(C12) 11s(34.63%)p1.89(65.33%)d0.00(0.04%)	0.994719484	-0.089370537 Hartree
28	BD(1)C12(C11) 12s(35.18%)p1.84(64.78%)d0.00(0.04%)	0.996013628	-0.088417113 Hartree
29	BD(2)C11(C12) 11s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.985039207	-0.128935441 Hartree
30	BD(2)C12(C11) 12s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.966377738	-0.130766966 Hartree
31	BD(1)C11(H21) 11s(30.71%)p2.25(69.24%)d0.00(0.05%)	1.247427242	-0.168911924 Hartree
32	BD(1)H21(C11) 21s(100.00%)	0.745621321	0.077275299 Hartree
33	BD(1)C12(C13) 12s(34.27%)p1.92(65.69%)d0.00(0.05%)	0.966965544	-0.083577997 Hartree
34	BD(1)C13(C12) 13s(36.42%)p1.75(63.55%)d0.00(0.04%)	1.029133471	-0.116599521 Hartree
35	BD(1)C12(H20) 12s(30.52%)p2.28(69.43%)d0.00(0.05%)	1.251363423	-0.171665198 Hartree
36	BD(1)H20(C12) 20s(100.00%)	0.741175343	0.078997974 Hartree
37	BD(1)C13(C14) 13s(36.41%)p1.75(63.55%)d0.00(0.04%)	1.028614716	-0.116273002 Hartree
38	BD(1)C14(C13) 14s(34.26%)p1.92(65.69%)d0.00(0.04%)	0.967379972	-0.083804417 Hartree
39	BD(2)C13(C14) 13s(0.00%)p1.00(99.98%)d0.00(0.02%)	1.073375255	-0.141537341 Hartree
40	BD(2)C14(C13) 14s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.965297979	-0.130690796 Hartree
41	BD(1)C13(C18) 13s(27.14%)p2.68(72.80%)d0.00(0.06%)	1.012542251	-0.154399278 Hartree
42	BD(1)C18(C13) 18s(52.26%)p0.91(47.70%)d0.00(0.04%)	1.006473211	-0.163924526 Hartree
43	BD(1)C14(C15) 14s(35.21%)p1.84(64.75%)d0.00(0.04%)	0.993809614	-0.086142289 Hartree
44	BD(1)C15(C14) 15s(34.67%)p1.88(65.29%)d0.00(0.04%)	0.996972132	-0.089237322 Hartree
45	BD(1)C14(H17) 14s(30.49%)p2.28(69.46%)d0.00(0.05%)	1.250499578	-0.172208875 Hartree
46	BD(1)H17(C14) 17s(100.00%)	0.741948824	0.077513153 Hartree
47	BD(1)C15(H16) 15s(30.92%)p2.23(69.02%)d0.00(0.06%)	1.243383406	-0.170723250 Hartree
48	BD(1)H16(C15) 16s(100.00%)	0.749548659	0.069804207 Hartree
49	BD(1)C18(N19) 18s(47.90%)p1.09(52.07%)d0.00(0.03%)	0.846524982	0.054335375 Hartree
50	BD(1)N19(C18) 19s(44.11%)p1.26(55.56%)d0.01(0.34%)	1.157303718	-0.242603850 Hartree
51	BD(2)C18(N19) 18s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.919764755	-0.103441566 Hartree
52	BD(2)N19(C18) 19s(0.00%)p1.00(99.63%)d0.00(0.37%)	1.080751893	-0.144959093 Hartree
53	BD(3)C18(N19) 18s(0.00%)p1.00(99.93%)d0.00(0.07%)	0.920135936	-0.100540231 Hartree
54	BD(3)N19(C18) 19s(0.00%)p1.00(99.64%)d0.00(0.36%)	1.106965555	-0.145948365 Hartree
55	CR(1)C1 s(100.00%)p0.00(0.00%)	1.998883355	-10.144047669 Hartree
56	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999322592	-10.064081418 Hartree
57	CR(1)C6 s(100.00%)p0.00(0.00%)	1.999343068	-10.063203548 Hartree
58	CR(1)C10 s(100.00%)p0.00(0.00%)	1.998990769	-10.083734902 Hartree
59	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999061457	-10.079812563 Hartree
60	CR(1)C12 s(100.00%)p0.00(0.00%)	1.999074600	-10.088343881 Hartree
61	CR(1)C13 s(100.00%)	1.998840656	-10.122296319 Hartree
62	CR(1)C14 s(100.00%)p0.00(0.00%)	1.999073235	-10.088272011 Hartree
63	CR(1)C15 s(100.00%)p0.00(0.00%)	1.999059619	-10.079376236 Hartree
64	CR(1)C18 s(100.00%)p0.00(0.00%)	1.999389954	-10.122114725 Hartree
65	CR(1)N19 s(100.00%)p0.00(0.00%)	1.999657720	-14.097388161 Hartree
66	CR(1)Cl22 s(100.00%)	1.999999834	-100.091253555 Hartree
67	CR(2)Cl22 s(100.00%)p0.00(0.00%)	1.999772766	-10.567798471 Hartree
68	CR(3)Cl22 s(0.00%)p1.00(100.00%)	1.999974784	-7.210259041 Hartree
69	CR(4)Cl22 s(0.00%)p1.00(100.00%)	1.999948543	-7.212048080 Hartree
70	CR(5)Cl22 s(0.00%)p1.00(100.00%)	1.999950297	-7.212160850 Hartree
71	LP(1)N19 s(55.96%)p0.79(43.99%)d0.00(0.05%)	1.968720390	-0.523270638 Hartree
72	LP(1)Cl22 s(81.33%)p0.23(18.66%)d0.00(0.01%)	1.992345478	-0.934129490 Hartree
73	LP(2)Cl22 s(0.12%)p99.99(99.87%)d0.14(0.02%)	1.967019006	-0.318654566 Hartree
74	LP(3)Cl22 s(0.15%)p99.99(99.83%)d0.13(0.02%)	1.962261352	-0.318670234 Hartree
75	RY*(1)C1 s(0.96%)p99.24(95.15%)d4.05(3.89%)	0.007876582	0.879416397 Hartree
76	RY*(2)C1 s(1.06%)p84.81(89.92%)d8.50(9.02%)	0.005550445	0.808422677 Hartree
77	RY*(3)C1 s(3.82%)p24.25(92.54%)d0.96(3.65%)	0.005222299	0.868984019 Hartree
78	RY*(4)C1 s(7.15%)p0.51(3.64%)d12.48(89.21%)	0.000935665	1.914110086 Hartree
79	RY*(5)C1 s(0.03%)p99.99(4.60%)d99.99(95.38%)	0.000648261	1.949006151 Hartree
80	RY*(6)C1 s(5.45%)p0.18(0.98%)d17.18(93.58%)	0.000533496	2.110188193 Hartree
81	RY*(7)C1 s(0.97%)p4.45(4.33%)d97.33(94.69%)	0.000483290	2.204644495 Hartree
82	RY*(8)C1 s(4.84%)p0.96(4.64%)d18.69(90.52%)	0.000365420	1.953288143 Hartree
83	RY*(9)C1 s(76.21%)p0.06(4.51%)d0.25(19.29%)	0.000213536	1.688416265 Hartree
84	RY*(10)C1 s(99.50%)p0.00(0.04%)d0.00(0.46%)	0.000013226	4.249080329 Hartree
85	RY*(1)C2 s(0.62%)p99.99(95.86%)d5.70(3.52%)	0.002838095	0.749301786 Hartree
86	RY*(2)C2 s(0.45%)p99.99(91.14%)d18.73(8.41%)	0.002291147	0.843452672 Hartree
87	RY*(3)C2 s(62.95%)p0.56(34.99%)d0.03(2.06%)	0.000999905	1.073736295 Hartree
88	RY*(4)C2 s(13.87%)p2.96(41.04%)d3.25(45.09%)	0.000169540	1.363665584 Hartree
89	RY*(5)C2 s(15.79%)p1.43(22.60%)d3.90(61.61%)	0.000133891	1.693099821 Hartree
90	RY*(6)C2 s(9.06%)p1.17(10.59%)d8.87(80.35%)	0.000079676	1.999718668 Hartree
91	RY*(7)C2 s(1.75%)p0.64(1.11%)d55.39(97.13%)	0.000020958	2.204145641 Hartree
92	RY*(8)C2 s(94.69%)p0.02(1.71%)d0.04(3.60%)	0.000001243	3.941828528 Hartree
93	RY*(9)C2 s(0.89%)p1.17(1.03%)d99.99(98.08%)	0.000007816	1.878806518 Hartree
94	RY*(10)C2 s(0.00%)p1.00(0.08%)d99.99(99.92%)	0.000004393	1.922801610 Hartree
95	RY*(1)H3 s(100.00%)	0.000932079	0.676136106 Hartree
96	RY*(1)H4 s(100.00%)	0.001158833	0.641807131 Hartree
97	RY*(1)H5 s(100.00%)	0.000858475	0.642025887 Hartree
98	RY*(1)C6 s(1.05%)p88.74(92.79%)d5.89(6.16%)	0.002711083	0.811701942 Hartree
99	RY*(2)C6 s(0.02%)p99.99(94.48%)d99.99(5.49%)	0.002378669	0.888324972 Hartree
100	RY*(3)C6 s(56.10%)p0.72(40.55%)d0.06(3.34%)	0.001013313	1.123782293 Hartree
101	RY*(4)C6 s(14.26%)p2.79(39.84%)d3.22(45.91%)	0.000197070	1.364267902 Hartree
102	RY*(5)C6 s(31.11%)p0.66(20.67%)d1.55(48.22%)	0.000108177	1.808280066 Hartree
103	RY*(6)C6 s(1.09%)p7.18(7.86%)d83.23(91.05%)	0.000043737	1.920187363 Hartree
104	RY*(7)C6 s(2.37%)p0.12(0.30%)d41.08(97.34%)	0.000028052	2.003412596 Hartree
105	RY*(8)C6 s(2.31%)p0.48(1.11%)d41.85(96.58%)	0.000022797	2.183314054 Hartree
106	RY*(9)C6 s(0.29%)p1.39(0.41%)d99.99(99.30%)	0.000013098	1.927031557 Hartree
107	RY*(10)C6 s(91.49%)p0.02(2.14%)d0.07(6.37%)	0.000001043	3.808655454 Hartree
108	RY*(1)H7 s(100.00%)	0.001200171	0.677761124 Hartree
109	RY*(1)H8 s(100.00%)	0.000969349	0.695004016 Hartree
110	RY*(1)H9 s(100.00%)	0.001029252	0.634925053 Hartree
111	RY*(1)C10 s(1.20%)p77.99(93.31%)d4.59(5.49%)	0.005249231	1.212516317 Hartree
112	RY*(2)C10 s(0.03%)p99.99(95.64%)d99.99(4.33%)	0.004807422	1.090500562 Hartree
113	RY*(3)C10 s(1.55%)p60.77(94.23%)d2.72(4.22%)	0.003163159	0.762504472 Hartree
114	RY*(4)C10 s(96.31%)p0.03(2.62%)d0.01(1.07%)	0.001407442	1.068920791 Hartree
115	RY*(5)C10 s(0.32%)p1.90(0.62%)d99.99(99.06%)	0.000680687	1.890455009 Hartree
116	RY*(6)C10 s(0.64%)p3.34(2.13%)d99.99(97.23%)	0.000222373	2.196882650 Hartree
117	RY*(7)C10 s(0.09%)p67.33(6.03%)d99.99(93.88%)	0.000138699	2.056583603 Hartree
118	RY*(8)C10 s(0.44%)p12.16(5.33%)d99.99(94.23%)	0.000075069	2.211648990 Hartree
119	RY*(9)C10 s(37.53%)p0.00(0.17%)d1.66(62.30%)	0.000058501	3.090458805 Hartree
120	RY*(10)C10 s(61.94%)p0.00(0.04%)d0.61(38.03%)	0.000021731	3.435393789 Hartree
121	RY*(1)C11 s(0.02%)p99.99(93.69%)d99.99(6.28%)	0.004860289	1.229244365 Hartree
122	RY*(2)C11 s(1.31%)p73.88(96.95%)d1.33(1.74%)	0.003006403	0.755888359 Hartree
123	RY*(3)C11 s(0.28%)p73.23(20.62%)d99.99(79.10%)	0.000566265	1.635726347 Hartree
124	RY*(4)C11 s(1.98%)p36.23(71.66%)d13.33(26.36%)	0.000423529	0.945146308 Hartree
125	RY*(5)C11 s(95.89%)p0.02(2.19%)d0.02(1.92%)	0.000287282	1.074975089 Hartree
126	RY*(6)C11 s(2.45%)p0.71(1.74%)d39.05(95.81%)	0.000084361	2.375901452 Hartree
127	RY*(7)C11 s(97.51%)p0.00(0.16%)d0.02(2.34%)	0.000027373	4.113836346 Hartree
128	RY*(8)C11 s(0.07%)p99.99(6.53%)d99.99(93.41%)	0.000020701	1.793580217 Hartree
129	RY*(9)C11 s(0.33%)p18.85(6.15%)d99.99(93.52%)	0.000029155	2.199118661 Hartree
130	RY*(10)C11 s(0.22%)p2.09(0.45%)d99.99(99.33%)	0.000023936	2.204353229 Hartree
131	RY*(1)C12 s(0.06%)p99.99(94.05%)d99.99(5.90%)	0.004590239	1.223740823 Hartree
132	RY*(2)C12 s(0.05%)p99.99(98.30%)d30.96(1.64%)	0.002473769	0.712546587 Hartree
133	RY*(3)C12 s(0.07%)p99.99(14.76%)d99.99(85.17%)	0.000681530	1.709709776 Hartree
134	RY*(4)C12 s(0.63%)p99.99(76.27%)d36.95(23.10%)	0.000375256	0.868910101 Hartree
135	RY*(5)C12 s(94.92%)p0.00(0.47%)d0.05(4.61%)	0.000288519	1.136503185 Hartree
136	RY*(6)C12 s(1.61%)p1.24(2.00%)d60.06(96.40%)	0.000087005	2.318295759 Hartree
137	RY*(7)C12 s(56.59%)p0.00(0.06%)d0.77(43.35%)	0.000038916	3.356499341 Hartree
138	RY*(8)C12 s(3.70%)p1.50(5.56%)d24.56(90.75%)	0.000021366	2.150597509 Hartree
139	RY*(9)C12 s(2.29%)p3.63(8.32%)d39.03(89.39%)	0.000006567	1.766657821 Hartree
140	RY*(10)C12 s(40.14%)p0.01(0.35%)d1.48(59.51%)	0.000006778	2.973776809 Hartree
141	RY*(1)C13 s(0.49%)p99.99(92.82%)d13.60(6.69%)	0.005710935	1.299793701 Hartree
142	RY*(2)C13 s(0.00%)p1.00(95.83%)d0.04(4.17%)	0.002527785	1.014646191 Hartree
143	RY*(3)C13 s(0.02%)p5.65(0.11%)d99.99(99.88%)	0.000688392	1.877578152 Hartree
144	RY*(4)C13 s(98.93%)p0.01(0.92%)d0.00(0.15%)	0.000583024	1.160003581 Hartree
145	RY*(5)C13 s(0.60%)p99.99(77.12%)d37.41(22.28%)	0.000540871	0.937410089 Hartree
146	RY*(6)C13 s(0.00%)p1.00(4.20%)d22.82(95.80%)	0.000323076	2.325277045 Hartree
147	RY*(7)C13 s(0.00%)p1.00(22.28%)d3.49(77.72%)	0.000255413	1.590005267 Hartree
148	RY*(8)C13 s(12.57%)p0.40(5.02%)d6.56(82.41%)	0.000065442	2.526402646 Hartree
149	RY*(9)C13 s(45.04%)p0.04(1.72%)d1.18(53.24%)	0.000037926	3.054387911 Hartree
150	RY*(10)C13 s(42.39%)p0.00(0.09%)d1.36(57.52%)	0.000005751	3.010359856 Hartree
151	RY*(1)C14 s(0.12%)p99.99(94.05%)d49.56(5.83%)	0.004689291	1.224279200 Hartree
152	RY*(2)C14 s(0.10%)p99.99(98.30%)d16.58(1.60%)	0.002447446	0.711566041 Hartree
153	RY*(3)C14 s(0.01%)p1.00(16.89%)d4.92(83.11%)	0.000715389	1.679120189 Hartree
154	RY*(4)C14 s(0.10%)p99.99(74.54%)d99.99(25.37%)	0.000393089	0.896715986 Hartree
155	RY*(5)C14 s(94.89%)p0.00(0.10%)d0.05(5.01%)	0.000304380	1.170274768 Hartree
156	RY*(6)C14 s(2.35%)p0.87(2.04%)d40.60(95.60%)	0.000084497	2.293879787 Hartree
157	RY*(7)C14 s(57.46%)p0.00(0.05%)d0.74(42.49%)	0.000038777	3.348521716 Hartree
158	RY*(8)C14 s(3.33%)p1.67(5.56%)d27.33(91.10%)	0.000021262	2.182960260 Hartree
159	RY*(9)C14 s(2.06%)p3.95(8.16%)d43.50(89.78%)	0.000006119	1.767069233 Hartree
160	RY*(10)C14 s(39.62%)p0.01(0.45%)d1.51(59.93%)	0.000007144	2.956462773 Hartree
161	RY*(1)C15 s(0.06%)p99.99(92.98%)d99.99(6.97%)	0.004473308	1.221317378 Hartree
162	RY*(2)C15 s(1.07%)p89.93(96.39%)d2.37(2.54%)	0.002588425	0.880779332 Hartree
163	RY*(3)C15 s(0.03%)p99.99(8.15%)d99.99(91.82%)	0.000577413	1.800184428 Hartree
164	RY*(4)C15 s(2.14%)p38.27(81.73%)d7.55(16.13%)	0.000412323	0.805641816 Hartree
165	RY*(5)C15 s(96.16%)p0.03(3.10%)d0.01(0.74%)	0.000289834	1.030885913 Hartree
166	RY*(6)C15 s(4.25%)p0.47(1.98%)d22.06(93.77%)	0.000077550	2.409132903 Hartree
167	RY*(7)C15 s(56.05%)p0.00(0.27%)d0.78(43.68%)	0.000037113	3.351604061 Hartree
168	RY*(8)C15 s(0.34%)p21.11(7.13%)d99.99(92.53%)	0.000036972	2.221306641 Hartree
169	RY*(9)C15 s(0.85%)p9.36(7.99%)d99.99(91.15%)	0.000012098	1.749705491 Hartree
170	RY*(10)C15 s(39.11%)p0.01(0.40%)d1.55(60.49%)	0.000011176	2.963058558 Hartree
171	RY*(1)H16 s(100.00%)	0.000869013	0.637074553 Hartree
172	RY*(1)H17 s(100.00%)	0.000669401	0.543750512 Hartree
173	RY*(1)C18 s(19.53%)p4.08(79.79%)d0.03(0.67%)	0.017126044	0.642898072 Hartree
174	RY*(2)C18 s(0.00%)p1.00(92.93%)d0.08(7.07%)	0.003310846	0.769332887 Hartree
175	RY*(3)C18 s(0.05%)p99.99(11.88%)d99.99(88.07%)	0.000713574	2.091444092 Hartree
176	RY*(4)C18 s(82.71%)p0.19(15.56%)d0.02(1.73%)	0.000680752	1.049240061 Hartree
177	RY*(5)C18 s(46.01%)p0.09(4.35%)d1.08(49.64%)	0.000093695	3.802691687 Hartree
178	RY*(6)C18 s(0.00%)p1.00(88.14%)d0.13(11.86%)	0.000046504	0.818359950 Hartree
179	RY*(7)C18 s(0.11%)p62.43(7.09%)d99.99(92.79%)	0.000004733	2.266926016 Hartree
180	RY*(8)C18 s(0.13%)p0.56(0.07%)d99.99(99.80%)	0.000008157	1.741537761 Hartree
181	RY*(9)C18 s(45.60%)p0.01(0.49%)d1.18(53.91%)	0.000013820	2.890299968 Hartree
182	RY*(10)C18 s(5.69%)p0.01(0.06%)d16.55(94.24%)	0.000004303	1.916261818 Hartree
183	RY*(1)N19 s(69.04%)p0.43(29.69%)d0.02(1.27%)	0.001986608	1.576549050 Hartree
184	RY*(2)N19 s(0.00%)p1.00(99.46%)d0.01(0.54%)	0.000255148	0.810668273 Hartree
185	RY*(3)N19 s(28.62%)p1.78(50.85%)d0.72(20.52%)	0.000114057	1.375350319 Hartree
186	RY*(4)N19 s(0.00%)p1.00(98.02%)d0.02(1.98%)	0.000020166	0.802926698 Hartree
187	RY*(5)N19 s(99.57%)p0.00(0.35%)d0.00(0.08%)	0.000001011	3.918127366 Hartree
188	RY*(6)N19 s(0.02%)p99.99(2.39%)d99.99(97.59%)	0.000000118	1.920310171 Hartree
189	RY*(7)N19 s(0.01%)p81.65(1.05%)d99.99(98.94%)	0.000000155	1.838911011 Hartree
190	RY*(8)N19 s(0.00%)p0.00(0.01%)d1.00(99.99%)	0.000000190	1.746884252 Hartree
191	RY*(9)N19 s(2.12%)p7.21(15.29%)d38.94(82.59%)	0.000003074	2.060239888 Hartree
192	RY*(10)N19 s(0.54%)p7.50(4.08%)d99.99(95.38%)	0.000001040	1.829578605 Hartree
193	RY*(1)H20 s(100.00%)	0.000663876	0.544873898 Hartree
194	RY*(1)H21 s(100.00%)	0.001099663	0.587372785 Hartree
195	RY*(1)Cl22 s(0.01%)p99.99(55.58%)d99.99(44.40%)	0.002828213	0.680857906 Hartree
196	RY*(2)Cl22 s(0.44%)p99.99(52.51%)d99.99(47.05%)	0.002617155	0.673688081 Hartree
197	RY*(3)Cl22 s(30.66%)p1.86(57.17%)d0.40(12.17%)	0.001122538	0.553235484 Hartree
198	RY*(4)Cl22 s(21.97%)p0.28(6.15%)d3.27(71.88%)	0.000106091	1.011332609 Hartree
199	RY*(5)Cl22 s(2.75%)p7.23(19.87%)d28.15(77.38%)	0.000079984	0.976801913 Hartree
200	RY*(6)Cl22 s(0.09%)p38.57(3.50%)d99.99(96.41%)	0.000053057	0.906485497 Hartree
201	RY*(7)Cl22 s(20.16%)p1.02(20.50%)d2.94(59.34%)	0.000035182	0.763845258 Hartree
202	RY*(8)Cl22 s(98.79%)p0.01(0.50%)d0.01(0.71%)	0.000000418	4.236778767 Hartree
203	RY*(9)Cl22 s(24.64%)p1.72(42.25%)d1.34(33.11%)	0.000007061	0.682834643 Hartree
204	RY*(10)Cl22 s(0.31%)p99.99(42.64%)d99.99(57.05%)	0.000006261	0.890950156 Hartree

Natural Bond Orbitals

Display Range		- / 204
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	413, 414	1.976842201	-0.626064388 Hartree
2	BD(1)C1-C6	415, 416	1.982999558	-0.627177266 Hartree
3	BD(1)C1-C10	417, 418	1.973666036	-0.642992875 Hartree
4	BD(1)C1-Cl22	419, 420	1.979565077	-0.716836541 Hartree
5	BD(1)C2-H3	421, 422	1.988582329	-0.517409962 Hartree
6	BD(1)C2-H4	423, 424	1.987713541	-0.515777144 Hartree
7	BD(1)C2-H5	425, 426	1.981846543	-0.519159371 Hartree
8	BD(1)C6-H7	427, 428	1.988774691	-0.518679198 Hartree
9	BD(1)C6-H8	429, 430	1.981549273	-0.523993070 Hartree
10	BD(1)C6-H9	431, 432	1.988937789	-0.517132968 Hartree
11	BD(1)C10-C11	433, 434	1.978695930	-0.700956961 Hartree
12	BD(1)C10-C15	435, 436	1.976773941	-0.701570689 Hartree
13	BD(2)C10-C15	437, 438	1.643698660	-0.264714972 Hartree
14	BD(1)C11-C12	439, 440	1.978904685	-0.697133151 Hartree
15	BD(2)C11-C12	441, 442	1.656957244	-0.264163990 Hartree
16	BD(1)C11-H21	443, 444	1.981943751	-0.542402149 Hartree
17	BD(1)C12-C13	445, 446	1.976263084	-0.711976199 Hartree
18	BD(1)C12-H20	447, 448	1.983097301	-0.543750335 Hartree
19	BD(1)C13-C14	449, 450	1.976197963	-0.711716550 Hartree
20	BD(2)C13-C14	451, 452	1.662681272	-0.270789471 Hartree
21	BD(1)C13-C18	453, 454	1.986525516	-0.682112420 Hartree
22	BD(1)C14-C15	455, 456	1.978482563	-0.698274088 Hartree
23	BD(1)C14-H17	457, 458	1.983002862	-0.544489554 Hartree
24	BD(1)C15-H16	459, 460	1.981100707	-0.546246377 Hartree
25	BD(1)C18-N19	461, 462	1.997749725	-1.016420540 Hartree
26	BD(2)C18-N19	463, 464	1.990806368	-0.333089834 Hartree
27	BD(3)C18-N19	465, 466	1.971345002	-0.331655417 Hartree
28	CR(1)C1	467	1.998883355	-10.144047669 Hartree
29	CR(1)C2	468	1.999322592	-10.064081418 Hartree
30	CR(1)C6	469	1.999343068	-10.063203548 Hartree
31	CR(1)C10	470	1.998990769	-10.083734902 Hartree
32	CR(1)C11	471	1.999061457	-10.079812563 Hartree
33	CR(1)C12	472	1.999074600	-10.088343881 Hartree
34	CR(1)C13	473	1.998840656	-10.122296319 Hartree
35	CR(1)C14	474	1.999073235	-10.088272011 Hartree
36	CR(1)C15	475	1.999059619	-10.079376236 Hartree
37	CR(1)C18	476	1.999389954	-10.122114725 Hartree
38	CR(1)N19	477	1.999657719	-14.097388153 Hartree
39	CR(1)Cl22	478	1.999999834	-100.091253555 Hartree
40	CR(2)Cl22	479	1.999772766	-10.567798471 Hartree
41	CR(3)Cl22	480	1.999974784	-7.210259041 Hartree
42	CR(4)Cl22	481	1.999948543	-7.212048080 Hartree
43	CR(5)Cl22	482	1.999950297	-7.212160850 Hartree
44	LP(1)N19	483	1.968720389	-0.523270638 Hartree
45	LP(1)Cl22	484	1.992345477	-0.934129489 Hartree
46	LP(2)Cl22	485	1.967019006	-0.318654566 Hartree
47	LP(3)Cl22	486	1.962261352	-0.318670234 Hartree
48	RY*(1)C1	487	0.007876582	0.879416397 Hartree
49	RY*(2)C1	488	0.005550445	0.808422677 Hartree
50	RY*(3)C1	489	0.005222299	0.868984019 Hartree
51	RY*(4)C1	490	0.000935665	1.914110086 Hartree
52	RY*(5)C1	491	0.000648261	1.949006151 Hartree
53	RY*(6)C1	492	0.000533496	2.110188193 Hartree
54	RY*(7)C1	493	0.000483290	2.204644495 Hartree
55	RY*(8)C1	494	0.000365420	1.953288143 Hartree
56	RY*(9)C1	495	0.000213536	1.688416265 Hartree
57	RY*(10)C1	496	0.000013226	4.249080329 Hartree
58	RY*(1)C2	497	0.002838095	0.749301786 Hartree
59	RY*(2)C2	498	0.002291147	0.843452672 Hartree
60	RY*(3)C2	499	0.000999905	1.073736295 Hartree
61	RY*(4)C2	500	0.000169540	1.363665584 Hartree
62	RY*(5)C2	501	0.000133891	1.693099821 Hartree
63	RY*(6)C2	502	0.000079676	1.999718668 Hartree
64	RY*(7)C2	503	0.000020958	2.204145641 Hartree
65	RY*(8)C2	504	0.000001243	3.941828528 Hartree
66	RY*(9)C2	505	0.000007816	1.878806518 Hartree
67	RY*(10)C2	506	0.000004393	1.922801610 Hartree
68	RY*(1)H3	507	0.000932079	0.676136106 Hartree
69	RY*(1)H4	508	0.001158833	0.641807131 Hartree
70	RY*(1)H5	509	0.000858475	0.642025887 Hartree
71	RY*(1)C6	510	0.002711083	0.811701942 Hartree
72	RY*(2)C6	511	0.002378669	0.888324972 Hartree
73	RY*(3)C6	512	0.001013313	1.123782293 Hartree
74	RY*(4)C6	513	0.000197070	1.364267902 Hartree
75	RY*(5)C6	514	0.000108177	1.808280066 Hartree
76	RY*(6)C6	515	0.000043737	1.920187363 Hartree
77	RY*(7)C6	516	0.000028052	2.003412596 Hartree
78	RY*(8)C6	517	0.000022797	2.183314054 Hartree
79	RY*(9)C6	518	0.000013098	1.927031557 Hartree
80	RY*(10)C6	519	0.000001043	3.808655454 Hartree
81	RY*(1)H7	520	0.001200171	0.677761124 Hartree
82	RY*(1)H8	521	0.000969349	0.695004016 Hartree
83	RY*(1)H9	522	0.001029252	0.634925053 Hartree
84	RY*(1)C10	523	0.005249231	1.212516317 Hartree
85	RY*(2)C10	524	0.004807422	1.090500562 Hartree
86	RY*(3)C10	525	0.003163159	0.762504472 Hartree
87	RY*(4)C10	526	0.001407442	1.068920791 Hartree
88	RY*(5)C10	527	0.000680687	1.890455009 Hartree
89	RY*(6)C10	528	0.000222373	2.196882650 Hartree
90	RY*(7)C10	529	0.000138699	2.056583603 Hartree
91	RY*(8)C10	530	0.000075069	2.211648990 Hartree
92	RY*(9)C10	531	0.000058501	3.090458805 Hartree
93	RY*(10)C10	532	0.000021731	3.435393789 Hartree
94	RY*(1)C11	533	0.004860289	1.229244365 Hartree
95	RY*(2)C11	534	0.003006403	0.755888359 Hartree
96	RY*(3)C11	535	0.000566265	1.635726347 Hartree
97	RY*(4)C11	536	0.000423529	0.945146308 Hartree
98	RY*(5)C11	537	0.000287282	1.074975089 Hartree
99	RY*(6)C11	538	0.000084361	2.375901452 Hartree
100	RY*(7)C11	539	0.000027373	4.113836346 Hartree
101	RY*(8)C11	540	0.000020701	1.793580217 Hartree
102	RY*(9)C11	541	0.000029155	2.199118661 Hartree
103	RY*(10)C11	542	0.000023936	2.204353229 Hartree
104	RY*(1)C12	543	0.004590239	1.223740823 Hartree
105	RY*(2)C12	544	0.002473769	0.712546587 Hartree
106	RY*(3)C12	545	0.000681530	1.709709776 Hartree
107	RY*(4)C12	546	0.000375256	0.868910101 Hartree
108	RY*(5)C12	547	0.000288519	1.136503185 Hartree
109	RY*(6)C12	548	0.000087005	2.318295759 Hartree
110	RY*(7)C12	549	0.000038916	3.356499341 Hartree
111	RY*(8)C12	550	0.000021366	2.150597509 Hartree
112	RY*(9)C12	551	0.000006567	1.766657821 Hartree
113	RY*(10)C12	552	0.000006778	2.973776809 Hartree
114	RY*(1)C13	553	0.005710935	1.299793701 Hartree
115	RY*(2)C13	554	0.002527785	1.014646191 Hartree
116	RY*(3)C13	555	0.000688392	1.877578152 Hartree
117	RY*(4)C13	556	0.000583024	1.160003581 Hartree
118	RY*(5)C13	557	0.000540871	0.937410089 Hartree
119	RY*(6)C13	558	0.000323076	2.325277045 Hartree
120	RY*(7)C13	559	0.000255413	1.590005267 Hartree
121	RY*(8)C13	560	0.000065442	2.526402646 Hartree
122	RY*(9)C13	561	0.000037926	3.054387911 Hartree
123	RY*(10)C13	562	0.000005751	3.010359856 Hartree
124	RY*(1)C14	563	0.004689291	1.224279200 Hartree
125	RY*(2)C14	564	0.002447446	0.711566041 Hartree
126	RY*(3)C14	565	0.000715389	1.679120189 Hartree
127	RY*(4)C14	566	0.000393089	0.896715986 Hartree
128	RY*(5)C14	567	0.000304380	1.170274768 Hartree
129	RY*(6)C14	568	0.000084497	2.293879787 Hartree
130	RY*(7)C14	569	0.000038777	3.348521716 Hartree
131	RY*(8)C14	570	0.000021262	2.182960260 Hartree
132	RY*(9)C14	571	0.000006119	1.767069233 Hartree
133	RY*(10)C14	572	0.000007144	2.956462773 Hartree
134	RY*(1)C15	573	0.004473308	1.221317378 Hartree
135	RY*(2)C15	574	0.002588425	0.880779332 Hartree
136	RY*(3)C15	575	0.000577413	1.800184428 Hartree
137	RY*(4)C15	576	0.000412323	0.805641816 Hartree
138	RY*(5)C15	577	0.000289834	1.030885913 Hartree
139	RY*(6)C15	578	0.000077550	2.409132903 Hartree
140	RY*(7)C15	579	0.000037113	3.351604061 Hartree
141	RY*(8)C15	580	0.000036972	2.221306641 Hartree
142	RY*(9)C15	581	0.000012098	1.749705491 Hartree
143	RY*(10)C15	582	0.000011176	2.963058558 Hartree
144	RY*(1)H16	583	0.000869013	0.637074553 Hartree
145	RY*(1)H17	584	0.000669401	0.543750512 Hartree
146	RY*(1)C18	585	0.017126044	0.642898072 Hartree
147	RY*(2)C18	586	0.003310846	0.769332887 Hartree
148	RY*(3)C18	587	0.000713574	2.091444092 Hartree
149	RY*(4)C18	588	0.000680752	1.049240061 Hartree
150	RY*(5)C18	589	0.000093695	3.802691687 Hartree
151	RY*(6)C18	590	0.000046504	0.818359950 Hartree
152	RY*(7)C18	591	0.000004733	2.266926016 Hartree
153	RY*(8)C18	592	0.000008157	1.741537761 Hartree
154	RY*(9)C18	593	0.000013820	2.890299968 Hartree
155	RY*(10)C18	594	0.000004303	1.916261818 Hartree
156	RY*(1)N19	595	0.001986608	1.576549050 Hartree
157	RY*(2)N19	596	0.000255148	0.810668273 Hartree
158	RY*(3)N19	597	0.000114057	1.375350319 Hartree
159	RY*(4)N19	598	0.000020166	0.802926698 Hartree
160	RY*(5)N19	599	0.000001011	3.918127366 Hartree
161	RY*(6)N19	600	0.000000118	1.920310171 Hartree
162	RY*(7)N19	601	0.000000155	1.838911011 Hartree
163	RY*(8)N19	602	0.000000190	1.746884252 Hartree
164	RY*(9)N19	603	0.000003074	2.060239888 Hartree
165	RY*(10)N19	604	0.000001040	1.829578605 Hartree
166	RY*(1)H20	605	0.000663876	0.544873898 Hartree
167	RY*(1)H21	606	0.001099663	0.587372785 Hartree
168	RY*(1)Cl22	607	0.002828213	0.680857906 Hartree
169	RY*(2)Cl22	608	0.002617155	0.673688081 Hartree
170	RY*(3)Cl22	609	0.001122538	0.553235484 Hartree
171	RY*(4)Cl22	610	0.000106091	1.011332609 Hartree
172	RY*(5)Cl22	611	0.000079984	0.976801913 Hartree
173	RY*(6)Cl22	612	0.000053057	0.906485497 Hartree
174	RY*(7)Cl22	613	0.000035182	0.763845258 Hartree
175	RY*(8)Cl22	614	0.000000418	4.236778767 Hartree
176	RY*(9)Cl22	615	0.000007061	0.682834643 Hartree
177	RY*(10)Cl22	616	0.000006261	0.890950156 Hartree
178	BD*(1)C1-C2		0.028824742	0.334101406 Hartree
179	BD*(1)C1-C6		0.026246440	0.336645790 Hartree
180	BD*(1)C1-C10		0.045018118	0.357743979 Hartree
181	BD*(1)C1-Cl22		0.047699464	0.132793549 Hartree
182	BD*(1)C2-H3		0.005938016	0.445557832 Hartree
183	BD*(1)C2-H4		0.006836457	0.445678030 Hartree
184	BD*(1)C2-H5		0.008146648	0.439468189 Hartree
185	BD*(1)C6-H7		0.006217746	0.438896954 Hartree
186	BD*(1)C6-H8		0.008915475	0.429160388 Hartree
187	BD*(1)C6-H9		0.006322200	0.449762906 Hartree
188	BD*(1)C10-C11		0.020432985	0.519940498 Hartree
189	BD*(1)C10-C15		0.021008458	0.518981314 Hartree
190	BD*(2)C10-C15		0.335647603	0.006957810 Hartree
191	BD*(1)C11-C12		0.011828425	0.519345500 Hartree
192	BD*(2)C11-C12		0.294459701	0.004461584 Hartree
193	BD*(1)C11-H21		0.011104812	0.450765524 Hartree
194	BD*(1)C12-C13		0.019835929	0.511798682 Hartree
195	BD*(1)C12-H20		0.009441465	0.451083112 Hartree
196	BD*(1)C13-C14		0.019796724	0.511639131 Hartree
197	BD*(2)C13-C14		0.375991961	-0.001438665 Hartree
198	BD*(1)C13-C18		0.032489944	0.363788617 Hartree
199	BD*(1)C14-C15		0.012299182	0.522894477 Hartree
200	BD*(1)C14-H17		0.009445539	0.449793832 Hartree
201	BD*(1)C15-H16		0.011831357	0.445327334 Hartree
202	BD*(1)C18-N19		0.006078975	0.828152065 Hartree
203	BD*(2)C18-N19		0.009710281	0.084689175 Hartree
204	BD*(3)C18-N19		0.055756489	0.085166820 Hartree

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NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS

WebMO Job Summary

609249: C10H10NCl, 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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