WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₉H₁₃N
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-405.530454805 Hartree
Dipole Moment	1.8660 Debye
Server	batch (397806)
CPU time	87.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.5097177	0.08371517138
b	0.9387698	0.03131398989
c	0.7371474	0.02458859055

Partial Charges

Atom	Symbol	Charge
1	C	-0.147744
2	N	-0.471445
3	C	0.364215
4	C	-0.197834
5	C	-0.135836
6	C	-0.137941
7	C	-0.137898
8	C	-0.192201
9	H	0.119734
10	H	0.120886
11	H	0.116978
12	H	0.120787
13	H	0.119754
14	C	-0.311648
15	H	0.152414
16	H	0.149302
17	H	0.161720
18	C	-0.444649
19	H	0.142678
20	H	0.163901
21	H	0.148236
22	H	0.142316
23	H	0.154275

Molecular Orbitals

Display Range		- / 176
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.34457 Hartree
2	-	2	-10.21897 Hartree
3	-	2	-10.21876 Hartree
4	-	2	-10.21319 Hartree
5	-	2	-10.17776 Hartree
6	-	2	-10.17684 Hartree
7	-	2	-10.17658 Hartree
8	-	2	-10.17214 Hartree
9	-	2	-10.17119 Hartree
10	-	2	-10.16673 Hartree
11	-	2	-0.93929 Hartree
12	-	2	-0.82964 Hartree
13	-	2	-0.76006 Hartree
14	-	2	-0.73567 Hartree
15	-	2	-0.72477 Hartree
16	-	2	-0.67615 Hartree
17	-	2	-0.62810 Hartree
18	-	2	-0.58833 Hartree
19	-	2	-0.56196 Hartree
20	-	2	-0.52129 Hartree
21	-	2	-0.47624 Hartree
22	-	2	-0.46849 Hartree
23	-	2	-0.44888 Hartree
24	-	2	-0.44616 Hartree
25	-	2	-0.42063 Hartree
26	-	2	-0.41292 Hartree
27	-	2	-0.40490 Hartree
28	-	2	-0.39589 Hartree
29	-	2	-0.38349 Hartree
30	-	2	-0.37157 Hartree
31	-	2	-0.35579 Hartree
32	-	2	-0.34730 Hartree
33	-	2	-0.34352 Hartree
34	-	2	-0.32334 Hartree
35	-	2	-0.27567 Hartree
36	-	2	-0.23597 Hartree
37	-	2	-0.18250 Hartree
38	-	0	0.01300 Hartree
39	-	0	0.02776 Hartree
40	-	0	0.08232 Hartree
41	-	0	0.10762 Hartree
42	-	0	0.11982 Hartree
43	-	0	0.12514 Hartree
44	-	0	0.14306 Hartree
45	-	0	0.15513 Hartree
46	-	0	0.16133 Hartree
47	-	0	0.16645 Hartree
48	-	0	0.17137 Hartree
49	-	0	0.18014 Hartree
50	-	0	0.18541 Hartree
51	-	0	0.18908 Hartree
52	-	0	0.19240 Hartree
53	-	0	0.20912 Hartree
54	-	0	0.23431 Hartree
55	-	0	0.24814 Hartree
56	-	0	0.25949 Hartree
57	-	0	0.28692 Hartree
58	-	0	0.31911 Hartree
59	-	0	0.33854 Hartree
60	-	0	0.35841 Hartree
61	-	0	0.37825 Hartree
62	-	0	0.47199 Hartree
63	-	0	0.49148 Hartree
64	-	0	0.51124 Hartree
65	-	0	0.52489 Hartree
66	-	0	0.53613 Hartree
67	-	0	0.54466 Hartree
68	-	0	0.56431 Hartree
69	-	0	0.57478 Hartree
70	-	0	0.59156 Hartree
71	-	0	0.59643 Hartree
72	-	0	0.60311 Hartree
73	-	0	0.60985 Hartree
74	-	0	0.62112 Hartree
75	-	0	0.62517 Hartree
76	-	0	0.63338 Hartree
77	-	0	0.63527 Hartree
78	-	0	0.64730 Hartree
79	-	0	0.67262 Hartree
80	-	0	0.69594 Hartree
81	-	0	0.71484 Hartree
82	-	0	0.75148 Hartree
83	-	0	0.77480 Hartree
84	-	0	0.77556 Hartree
85	-	0	0.81820 Hartree
86	-	0	0.84006 Hartree
87	-	0	0.84968 Hartree
88	-	0	0.85479 Hartree
89	-	0	0.85724 Hartree
90	-	0	0.86250 Hartree
91	-	0	0.88492 Hartree
92	-	0	0.89061 Hartree
93	-	0	0.90534 Hartree
94	-	0	0.92108 Hartree
95	-	0	0.93504 Hartree
96	-	0	0.94584 Hartree
97	-	0	0.96425 Hartree
98	-	0	0.96813 Hartree
99	-	0	0.97934 Hartree
100	-	0	0.98704 Hartree
101	-	0	1.00449 Hartree
102	-	0	1.04413 Hartree
103	-	0	1.05433 Hartree
104	-	0	1.08531 Hartree
105	-	0	1.10800 Hartree
106	-	0	1.13136 Hartree
107	-	0	1.19207 Hartree
108	-	0	1.20377 Hartree
109	-	0	1.22562 Hartree
110	-	0	1.26574 Hartree
111	-	0	1.31267 Hartree
112	-	0	1.35369 Hartree
113	-	0	1.37050 Hartree
114	-	0	1.43990 Hartree
115	-	0	1.45207 Hartree
116	-	0	1.46370 Hartree
117	-	0	1.50285 Hartree
118	-	0	1.50566 Hartree
119	-	0	1.53038 Hartree
120	-	0	1.54023 Hartree
121	-	0	1.59127 Hartree
122	-	0	1.60478 Hartree
123	-	0	1.71899 Hartree
124	-	0	1.78559 Hartree
125	-	0	1.81247 Hartree
126	-	0	1.84219 Hartree
127	-	0	1.86122 Hartree
128	-	0	1.88490 Hartree
129	-	0	1.88745 Hartree
130	-	0	1.93674 Hartree
131	-	0	1.95229 Hartree
132	-	0	1.96749 Hartree
133	-	0	1.98744 Hartree
134	-	0	2.00341 Hartree
135	-	0	2.02498 Hartree
136	-	0	2.05354 Hartree
137	-	0	2.07829 Hartree
138	-	0	2.13879 Hartree
139	-	0	2.15539 Hartree
140	-	0	2.15747 Hartree
141	-	0	2.16487 Hartree
142	-	0	2.18822 Hartree
143	-	0	2.21223 Hartree
144	-	0	2.24302 Hartree
145	-	0	2.28029 Hartree
146	-	0	2.30229 Hartree
147	-	0	2.30914 Hartree
148	-	0	2.32791 Hartree
149	-	0	2.33756 Hartree
150	-	0	2.35792 Hartree
151	-	0	2.42163 Hartree
152	-	0	2.51356 Hartree
153	-	0	2.54655 Hartree
154	-	0	2.58416 Hartree
155	-	0	2.60515 Hartree
156	-	0	2.61413 Hartree
157	-	0	2.64995 Hartree
158	-	0	2.67742 Hartree
159	-	0	2.70390 Hartree
160	-	0	2.75545 Hartree
161	-	0	2.77753 Hartree
162	-	0	2.81498 Hartree
163	-	0	2.90824 Hartree
164	-	0	2.93748 Hartree
165	-	0	3.19422 Hartree
166	-	0	3.42638 Hartree
167	-	0	4.05241 Hartree
168	-	0	4.10269 Hartree
169	-	0	4.13202 Hartree
170	-	0	4.16705 Hartree
171	-	0	4.21821 Hartree
172	-	0	4.33226 Hartree
173	-	0	4.34859 Hartree
174	-	0	4.40178 Hartree
175	-	0	4.47831 Hartree
176	-	0	4.72804 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.25513
2	N	-0.45419
3	C	0.17772
4	C	-0.29599
5	C	-0.21640
6	C	-0.27855
7	C	-0.21758
8	C	-0.29268
9	H	0.23017
10	H	0.23393
11	H	0.23363
12	H	0.23382
13	H	0.23324
14	C	-0.47523
15	H	0.23236
16	H	0.21476
17	H	0.22813
18	C	-0.69882
19	H	0.23347
20	H	0.23825
21	H	0.22946
22	H	0.23303
23	H	0.23259

Natural Atomic Orbitals

Display Range		- / 176
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999993987	-10.218714741 Hartree
2	C1 Val(2s)	1.015955710	-0.161974351 Hartree
3	C1 Ryd(3s)	0.001137050	1.357938012 Hartree
4	C1 Ryd(4s)	0.000044845	4.335196630 Hartree
5	C1 Val(2p)	1.064568870	-0.066156382 Hartree
6	C1 Ryd(3p)	0.004102839	0.788213997 Hartree
7	C1 Val(2p)	1.038451465	-0.058322411 Hartree
8	C1 Ryd(3p)	0.003688516	0.704344344 Hartree
9	C1 Val(2p)	1.120396278	-0.068433842 Hartree
10	C1 Ryd(3p)	0.001253630	0.650240365 Hartree
11	C1 Ryd(3d)	0.001529947	2.235482585 Hartree
12	C1 Ryd(3d)	0.001215447	2.043114541 Hartree
13	C1 Ryd(3d)	0.001612293	2.176777360 Hartree
14	C1 Ryd(3d)	0.000494419	2.043833173 Hartree
15	C1 Ryd(3d)	0.000681547	2.084234055 Hartree
16	N2 Cor(1s)	1.999999662	-14.344522384 Hartree
17	N2 Val(2s)	1.182087220	-0.372663201 Hartree
18	N2 Ryd(3s)	0.000837044	1.876370829 Hartree
19	N2 Ryd(4s)	0.000015137	3.814892326 Hartree
20	N2 Val(2p)	1.271850642	-0.173972458 Hartree
21	N2 Ryd(3p)	0.000681411	1.177925668 Hartree
22	N2 Val(2p)	1.269711554	-0.178447188 Hartree
23	N2 Ryd(3p)	0.001592857	1.383557890 Hartree
24	N2 Val(2p)	1.718302064	-0.218055823 Hartree
25	N2 Ryd(3p)	0.005342174	0.964767699 Hartree
26	N2 Ryd(3d)	0.000799754	2.411615914 Hartree
27	N2 Ryd(3d)	0.000569329	1.990187992 Hartree
28	N2 Ryd(3d)	0.000537800	1.992229654 Hartree
29	N2 Ryd(3d)	0.000819548	2.378063299 Hartree
30	N2 Ryd(3d)	0.001041283	2.207911745 Hartree
31	C3 Cor(1s)	1.999996295	-10.218934862 Hartree
32	C3 Val(2s)	0.834141683	-0.032845408 Hartree
33	C3 Ryd(3s)	0.000970550	1.024416152 Hartree
34	C3 Ryd(4s)	0.000082882	4.204320493 Hartree
35	C3 Val(2p)	0.904347679	0.036716464 Hartree
36	C3 Ryd(3p)	0.004166713	1.114246542 Hartree
37	C3 Val(2p)	1.086475065	-0.001724150 Hartree
38	C3 Ryd(3p)	0.005896785	1.067075918 Hartree
39	C3 Val(2p)	0.980252653	-0.082995739 Hartree
40	C3 Ryd(3p)	0.001220076	0.711729623 Hartree
41	C3 Ryd(3d)	0.000885906	2.502662184 Hartree
42	C3 Ryd(3d)	0.001504153	2.054438879 Hartree
43	C3 Ryd(3d)	0.000647655	2.006080280 Hartree
44	C3 Ryd(3d)	0.001083049	2.433878531 Hartree
45	C3 Ryd(3d)	0.000604750	2.290055723 Hartree
46	C4 Cor(1s)	1.999996427	-10.171173616 Hartree
47	C4 Val(2s)	0.951847161	-0.069994477 Hartree
48	C4 Ryd(3s)	0.000568976	1.236160712 Hartree
49	C4 Ryd(4s)	0.000060811	4.098177744 Hartree
50	C4 Val(2p)	1.080844584	0.007470348 Hartree
51	C4 Ryd(3p)	0.003148501	0.893910725 Hartree
52	C4 Val(2p)	1.169635561	-0.024111381 Hartree
53	C4 Ryd(3p)	0.003999684	1.108471217 Hartree
54	C4 Val(2p)	1.081315808	-0.085349652 Hartree
55	C4 Ryd(3p)	0.001269683	0.666029145 Hartree
56	C4 Ryd(3d)	0.000912112	2.373888444 Hartree
57	C4 Ryd(3d)	0.000497946	2.002262671 Hartree
58	C4 Ryd(3d)	0.000389358	1.906499586 Hartree
59	C4 Ryd(3d)	0.000801401	2.401049790 Hartree
60	C4 Ryd(3d)	0.000698338	2.219571974 Hartree
61	C5 Cor(1s)	1.999996376	-10.176528721 Hartree
62	C5 Val(2s)	0.961801141	-0.071387864 Hartree
63	C5 Ryd(3s)	0.000561673	1.335127613 Hartree
64	C5 Ryd(4s)	0.000049045	3.973595118 Hartree
65	C5 Val(2p)	1.106514622	0.004573881 Hartree
66	C5 Ryd(3p)	0.004370215	0.870473266 Hartree
67	C5 Val(2p)	1.134927807	-0.006573431 Hartree
68	C5 Ryd(3p)	0.004739101	0.964116452 Hartree
69	C5 Val(2p)	0.999050021	-0.080433099 Hartree
70	C5 Ryd(3p)	0.000823260	0.667814279 Hartree
71	C5 Ryd(3d)	0.000998866	2.360533111 Hartree
72	C5 Ryd(3d)	0.000598357	1.952835219 Hartree
73	C5 Ryd(3d)	0.000550791	1.934498016 Hartree
74	C5 Ryd(3d)	0.000771750	2.378969851 Hartree
75	C5 Ryd(3d)	0.000646661	2.204098871 Hartree
76	C6 Cor(1s)	1.999996362	-10.166715456 Hartree
77	C6 Val(2s)	0.962068404	-0.068572061 Hartree
78	C6 Ryd(3s)	0.000424626	1.368939146 Hartree
79	C6 Ryd(4s)	0.000042615	3.938386961 Hartree
80	C6 Val(2p)	1.186226122	-0.019369289 Hartree
81	C6 Ryd(3p)	0.004633008	1.120442271 Hartree
82	C6 Val(2p)	1.061067395	0.019694272 Hartree
83	C6 Ryd(3p)	0.004082135	0.720068996 Hartree
84	C6 Val(2p)	1.055248979	-0.077221821 Hartree
85	C6 Ryd(3p)	0.001387126	0.651185923 Hartree
86	C6 Ryd(3d)	0.000814406	2.378658949 Hartree
87	C6 Ryd(3d)	0.000405789	1.883343157 Hartree
88	C6 Ryd(3d)	0.000499617	2.021246429 Hartree
89	C6 Ryd(3d)	0.000954483	2.343956326 Hartree
90	C6 Ryd(3d)	0.000697654	2.212536650 Hartree
91	C7 Cor(1s)	1.999996378	-10.176791724 Hartree
92	C7 Val(2s)	0.961688277	-0.071784743 Hartree
93	C7 Ryd(3s)	0.000553032	1.335997779 Hartree
94	C7 Ryd(4s)	0.000049523	3.972192231 Hartree
95	C7 Val(2p)	1.071130679	0.017818604 Hartree
96	C7 Ryd(3p)	0.004063087	0.755309395 Hartree
97	C7 Val(2p)	1.176133504	-0.022451848 Hartree
98	C7 Ryd(3p)	0.005124003	1.097661908 Hartree
99	C7 Val(2p)	0.994520766	-0.079049903 Hartree
100	C7 Ryd(3p)	0.000748048	0.649728097 Hartree
101	C7 Ryd(3d)	0.000853778	2.359555211 Hartree
102	C7 Ryd(3d)	0.000659049	2.007244396 Hartree
103	C7 Ryd(3d)	0.000388226	1.888346932 Hartree
104	C7 Ryd(3d)	0.000948329	2.366239151 Hartree
105	C7 Ryd(3d)	0.000723073	2.208413195 Hartree
106	C8 Cor(1s)	1.999996345	-10.172132794 Hartree
107	C8 Val(2s)	0.950984569	-0.070156567 Hartree
108	C8 Ryd(3s)	0.000591068	1.240024803 Hartree
109	C8 Ryd(4s)	0.000060539	4.104416140 Hartree
110	C8 Val(2p)	1.121492485	-0.006957119 Hartree
111	C8 Ryd(3p)	0.003109326	0.986541893 Hartree
112	C8 Val(2p)	1.124086536	-0.008248787 Hartree
113	C8 Ryd(3p)	0.003959646	1.001546411 Hartree
114	C8 Val(2p)	1.084039222	-0.088634991 Hartree
115	C8 Ryd(3p)	0.001061094	0.686717421 Hartree
116	C8 Ryd(3d)	0.000994841	2.374467433 Hartree
117	C8 Ryd(3d)	0.000491821	1.949033402 Hartree
118	C8 Ryd(3d)	0.000433110	1.935174688 Hartree
119	C8 Ryd(3d)	0.000704055	2.418070934 Hartree
120	C8 Ryd(3d)	0.000674904	2.226354042 Hartree
121	H9 Val(1s)	0.768923184	0.114640917 Hartree
122	H9 Ryd(2s)	0.000904826	0.678612558 Hartree
123	H10 Val(1s)	0.765212914	0.117914178 Hartree
124	H10 Ryd(2s)	0.000859920	0.590198073 Hartree
125	H11 Val(1s)	0.765584778	0.122526256 Hartree
126	H11 Ryd(2s)	0.000789406	0.589554522 Hartree
127	H12 Val(1s)	0.765315765	0.118217511 Hartree
128	H12 Ryd(2s)	0.000862720	0.590380408 Hartree
129	H13 Val(1s)	0.765837086	0.116299114 Hartree
130	H13 Ryd(2s)	0.000923567	0.665790818 Hartree
131	C14 Cor(1s)	1.999994422	-10.213151043 Hartree
132	C14 Val(2s)	1.084456745	-0.188796291 Hartree
133	C14 Ryd(3s)	0.000932476	1.226942716 Hartree
134	C14 Ryd(4s)	0.000029847	4.243413804 Hartree
135	C14 Val(2p)	1.201912776	-0.092673869 Hartree
136	C14 Ryd(3p)	0.003060708	0.775142192 Hartree
137	C14 Val(2p)	0.953145468	-0.050555761 Hartree
138	C14 Ryd(3p)	0.001773600	0.562312224 Hartree
139	C14 Val(2p)	1.223346414	-0.090723459 Hartree
140	C14 Ryd(3p)	0.000963882	0.635267993 Hartree
141	C14 Ryd(3d)	0.000776922	2.070354242 Hartree
142	C14 Ryd(3d)	0.000535637	1.917048632 Hartree
143	C14 Ryd(3d)	0.001471960	2.047189383 Hartree
144	C14 Ryd(3d)	0.001330939	2.176048793 Hartree
145	C14 Ryd(3d)	0.001499893	2.152896911 Hartree
146	H15 Val(1s)	0.766984246	0.088760955 Hartree
147	H15 Ryd(2s)	0.000651780	0.661765133 Hartree
148	H16 Val(1s)	0.782773235	0.082814559 Hartree
149	H16 Ryd(2s)	0.002470690	0.672217440 Hartree
150	H17 Val(1s)	0.770280257	0.090075262 Hartree
151	H17 Ryd(2s)	0.001585025	0.684318453 Hartree
152	C18 Cor(1s)	1.999994647	-10.177727779 Hartree
153	C18 Val(2s)	1.117381486	-0.190672050 Hartree
154	C18 Ryd(3s)	0.000404201	1.287321054 Hartree
155	C18 Ryd(4s)	0.000026821	4.216819732 Hartree
156	C18 Val(2p)	1.234622865	-0.079817530 Hartree
157	C18 Ryd(3p)	0.001109625	0.655408955 Hartree
158	C18 Val(2p)	1.211980643	-0.077568229 Hartree
159	C18 Ryd(3p)	0.001208124	0.648399347 Hartree
160	C18 Val(2p)	1.127067218	-0.062210622 Hartree
161	C18 Ryd(3p)	0.000882462	0.574693766 Hartree
162	C18 Ryd(3d)	0.001413854	2.166304846 Hartree
163	C18 Ryd(3d)	0.000800081	2.032783119 Hartree
164	C18 Ryd(3d)	0.001013259	2.126239930 Hartree
165	C18 Ryd(3d)	0.000325346	1.887205636 Hartree
166	C18 Ryd(3d)	0.000588660	2.012456463 Hartree
167	H19 Val(1s)	0.765515609	0.095698092 Hartree
168	H19 Ryd(2s)	0.001009861	0.657803182 Hartree
169	H20 Val(1s)	0.760863132	0.107334639 Hartree
170	H20 Ryd(2s)	0.000891329	0.704082623 Hartree
171	H21 Val(1s)	0.769686048	0.097716890 Hartree
172	H21 Ryd(2s)	0.000858530	0.675831748 Hartree
173	H22 Val(1s)	0.765648332	0.093908626 Hartree
174	H22 Ryd(2s)	0.001323996	0.665272064 Hartree
175	H23 Val(1s)	0.765695671	0.099418566 Hartree
176	H23 Ryd(2s)	0.001712825	0.713661355 Hartree

Natural Hybrid Orbitals

Display Range		- / 176
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999993987	-10.218714741 Hartree
2	CR(1)N2 s(100.00%)	1.999999662	-14.344522384 Hartree
3	CR(1)C3 s(100.00%)	1.999996295	-10.218934862 Hartree
4	CR(1)C4 s(100.00%)	1.999996427	-10.171173616 Hartree
5	CR(1)C5 s(100.00%)	1.999996376	-10.176528721 Hartree
6	CR(1)C6 s(100.00%)	1.999996362	-10.166715456 Hartree
7	CR(1)C7 s(100.00%)	1.999996378	-10.176791724 Hartree
8	CR(1)C8 s(100.00%)	1.999996345	-10.172132794 Hartree
9	CR(1)C14 s(100.00%)	1.999994422	-10.213151043 Hartree
10	CR(1)C18 s(100.00%)	1.999994647	-10.177727779 Hartree
11	LP(1)N2 s(2.35%)p41.61(97.64%)d0.01(0.01%)	1.747094924	-0.224846752 Hartree
12	BD(1)C1(N2) 1s(23.54%)p3.24(76.33%)d0.01(0.13%)	0.769195044	-0.012168299 Hartree
13	BD(1)N2(C1) 2s(31.89%)p2.13(68.06%)d0.00(0.05%)	1.240872698	-0.245047728 Hartree
14	BD(1)C1(C18) 1s(28.47%)p2.51(71.48%)d0.00(0.05%)	1.011027885	-0.075641115 Hartree
15	BD(1)C18(C1) 18s(27.95%)p2.58(71.99%)d0.00(0.05%)	1.004228258	-0.064941788 Hartree
16	BD(1)C1(H22) 1s(23.79%)p3.20(76.12%)d0.00(0.09%)	1.231106711	-0.120058175 Hartree
17	BD(1)H22(C1) 22s(100.00%)	0.765643425	0.095379200 Hartree
18	BD(1)C1(H23) 1s(24.25%)p3.12(75.66%)d0.00(0.09%)	1.234940403	-0.120246616 Hartree
19	BD(1)H23(C1) 23s(100.00%)	0.765685496	0.101567450 Hartree
20	BD(1)N2(C3) 2s(35.07%)p1.85(64.86%)d0.00(0.07%)	1.224995068	-0.223737681 Hartree
21	BD(1)C3(N2) 3s(29.66%)p2.37(70.24%)d0.00(0.10%)	0.789999887	0.036097175 Hartree
22	BD(1)N2(C14) 2s(30.61%)p2.27(69.34%)d0.00(0.06%)	1.231842271	-0.244410155 Hartree
23	BD(1)C14(N2) 14s(24.75%)p3.03(75.11%)d0.01(0.14%)	0.769826794	-0.015650772 Hartree
24	BD(1)C3(C4) 3s(35.03%)p1.85(64.92%)d0.00(0.05%)	1.019903169	-0.007489694 Hartree
25	BD(1)C4(C3) 4s(34.50%)p1.90(65.43%)d0.00(0.07%)	0.975401342	0.011666068 Hartree
26	BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.977981055	-0.089832410 Hartree
27	BD(2)C4(C3) 4s(0.00%)p1.00(99.97%)d0.00(0.03%)	1.082035857	-0.091413154 Hartree
28	BD(1)C3(C8) 3s(35.20%)p1.84(64.75%)d0.00(0.05%)	1.019840550	-0.008198113 Hartree
29	BD(1)C8(C3) 8s(34.50%)p1.90(65.43%)d0.00(0.07%)	0.976052159	0.010951671 Hartree
30	BD(1)C4(C5) 4s(36.37%)p1.75(63.58%)d0.00(0.06%)	1.003649684	0.020168135 Hartree
31	BD(1)C5(C4) 5s(35.57%)p1.81(64.36%)d0.00(0.07%)	0.988104192	0.025071245 Hartree
32	BD(1)C4(H13) 4s(29.05%)p2.44(70.87%)d0.00(0.07%)	1.226977054	-0.096117195 Hartree
33	BD(1)H13(C4) 13s(100.00%)	0.765836392	0.116821955 Hartree
34	BD(1)C5(C6) 5s(35.78%)p1.79(64.16%)d0.00(0.06%)	1.002297846	0.019235515 Hartree
35	BD(1)C6(C5) 6s(35.19%)p1.84(64.74%)d0.00(0.07%)	0.993355671	0.025034294 Hartree
36	BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.987719480	-0.084298720 Hartree
37	BD(2)C6(C5) 6s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.053596636	-0.083555715 Hartree
38	BD(1)C5(H12) 5s(28.59%)p2.50(71.33%)d0.00(0.08%)	1.229365122	-0.095966743 Hartree
39	BD(1)H12(C5) 12s(100.00%)	0.765314379	0.118945734 Hartree
40	BD(1)C6(C7) 6s(35.13%)p1.85(64.81%)d0.00(0.06%)	0.992963245	0.024445998 Hartree
41	BD(1)C7(C6) 7s(35.73%)p1.80(64.21%)d0.00(0.06%)	1.002650647	0.018180087 Hartree
42	BD(1)C6(H11) 6s(29.61%)p2.37(70.32%)d0.00(0.07%)	1.230372768	-0.093411107 Hartree
43	BD(1)H11(C6) 11s(100.00%)	0.765583434	0.123242826 Hartree
44	BD(1)C7(C8) 7s(35.62%)p1.81(64.32%)d0.00(0.07%)	0.987639292	0.025070838 Hartree
45	BD(1)C8(C7) 8s(36.45%)p1.74(63.49%)d0.00(0.06%)	1.003987637	0.019941441 Hartree
46	BD(2)C7(C8) 7s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.988991667	-0.084560829 Hartree
47	BD(2)C8(C7) 8s(0.00%)p1.00(99.96%)d0.00(0.03%)	1.080630696	-0.092138851 Hartree
48	BD(1)C7(H10) 7s(28.58%)p2.50(71.34%)d0.00(0.08%)	1.229379785	-0.096266347 Hartree
49	BD(1)H10(C7) 10s(100.00%)	0.765211546	0.118637819 Hartree
50	BD(1)C8(H9) 8s(28.97%)p2.45(70.96%)d0.00(0.07%)	1.224384058	-0.096425380 Hartree
51	BD(1)H9(C8) 9s(100.00%)	0.768922199	0.115260778 Hartree
52	BD(1)C14(H15) 14s(24.88%)p3.02(75.03%)d0.00(0.09%)	1.229227157	-0.123584232 Hartree
53	BD(1)H15(C14) 15s(100.00%)	0.766983913	0.089140790 Hartree
54	BD(1)C14(H16) 14s(25.32%)p2.95(74.60%)d0.00(0.09%)	1.234134096	-0.128614756 Hartree
55	BD(1)H16(C14) 16s(100.00%)	0.782740627	0.086532330 Hartree
56	BD(1)C14(H17) 14s(25.11%)p2.98(74.81%)d0.00(0.09%)	1.236368470	-0.126742332 Hartree
57	BD(1)H17(C14) 17s(100.00%)	0.770269577	0.092255657 Hartree
58	BD(1)C18(H19) 18s(23.87%)p3.19(76.04%)d0.00(0.09%)	1.226820486	-0.109137753 Hartree
59	BD(1)H19(C18) 19s(100.00%)	0.765515191	0.096130051 Hartree
60	BD(1)C18(H20) 18s(24.25%)p3.12(75.67%)d0.00(0.09%)	1.236727005	-0.109176052 Hartree
61	BD(1)H20(C18) 20s(100.00%)	0.760862260	0.107963969 Hartree
62	BD(1)C18(H21) 18s(23.92%)p3.18(75.99%)d0.00(0.09%)	1.227805233	-0.109482841 Hartree
63	BD(1)H21(C18) 21s(100.00%)	0.769685642	0.098141745 Hartree
64	RY(1)C1 s(0.01%)p99.99(93.75%)d99.99(6.24%)	0.004419848	1.045397008 Hartree
65	RY(2)C1 s(0.84%)p59.30(50.07%)d58.13(49.08%)	0.002088273	1.332387506 Hartree
66	RY(3)C1 s(19.31%)p3.37(65.01%)d0.81(15.68%)	0.000939460	0.961794901 Hartree
67	RY(4)C1 s(40.31%)p1.17(47.33%)d0.31(12.36%)	0.000757003	1.201906757 Hartree
68	RY(5)C1 s(13.16%)p0.90(11.79%)d5.70(75.06%)	0.000284613	1.974025183 Hartree
69	RY(6)C1 s(0.10%)p5.94(0.58%)d99.99(99.32%)	0.000258202	1.984873713 Hartree
70	RY(7)C1 s(32.47%)p0.55(17.83%)d1.53(49.71%)	0.000077897	2.431700237 Hartree
71	RY(8)C1 s(11.28%)p0.47(5.27%)d7.40(83.44%)	0.000026337	2.263064133 Hartree
72	RY(9)C1 s(23.83%)p0.01(0.28%)d3.18(75.88%)	0.000009053	2.551767846 Hartree
73	RY(10)C1 s(58.63%)p0.15(8.51%)d0.56(32.86%)	0.000002126	2.645684997 Hartree
74	RY(1)N2 s(1.06%)p92.67(98.39%)d0.51(0.54%)	0.005322053	0.936264555 Hartree
75	RY(2)N2 s(0.18%)p99.99(82.52%)d96.51(17.30%)	0.001675661	1.688218812 Hartree
76	RY(3)N2 s(44.60%)p0.59(26.50%)d0.65(28.90%)	0.000883877	1.811761297 Hartree
77	RY(4)N2 s(51.49%)p0.72(36.92%)d0.22(11.58%)	0.000657015	1.920495729 Hartree
78	RY(5)N2 s(0.15%)p0.62(0.09%)d99.99(99.75%)	0.000358481	1.956204098 Hartree
79	RY(6)N2 s(0.05%)p22.31(1.06%)d99.99(98.89%)	0.000263104	1.961900634 Hartree
80	RY(7)N2 s(3.58%)p10.14(36.35%)d16.76(60.07%)	0.000131671	1.827506964 Hartree
81	RY(8)N2 s(0.14%)p99.99(17.03%)d99.99(82.84%)	0.000071684	2.123116165 Hartree
82	RY(9)N2 s(98.66%)p0.00(0.28%)d0.01(1.06%)	0.000013149	3.770319295 Hartree
83	RY(10)N2 s(0.17%)p5.61(0.97%)d99.99(98.86%)	0.000006166	2.196639114 Hartree
84	RY(1)C3 s(0.01%)p1.00(94.85%)d0.05(5.14%)	0.006419070	1.182924930 Hartree
85	RY(2)C3 s(2.57%)p33.77(86.81%)d4.13(10.62%)	0.003867235	1.342581720 Hartree
86	RY(3)C3 s(4.09%)p6.16(25.20%)d17.29(70.71%)	0.002215244	1.625399208 Hartree
87	RY(4)C3 s(5.61%)p1.41(7.92%)d15.40(86.46%)	0.000736231	1.788652473 Hartree
88	RY(5)C3 s(36.54%)p0.72(26.23%)d1.02(37.23%)	0.000606772	1.307204214 Hartree
89	RY(6)C3 s(46.02%)p0.95(43.86%)d0.22(10.12%)	0.000446519	0.967031287 Hartree
90	RY(7)C3 s(1.65%)p3.04(5.01%)d56.68(93.34%)	0.000121764	2.453943442 Hartree
91	RY(8)C3 s(54.57%)p0.12(6.46%)d0.71(38.96%)	0.000098024	3.155826068 Hartree
92	RY(9)C3 s(46.60%)p0.07(3.46%)d1.07(49.94%)	0.000041000	3.226791203 Hartree
93	RY(10)C3 s(2.43%)p0.13(0.32%)d39.95(97.24%)	0.000003081	2.347123988 Hartree
94	RY(1)C4 s(0.03%)p99.99(92.75%)d99.99(7.22%)	0.003905552	1.291444968 Hartree
95	RY(2)C4 s(0.46%)p99.99(97.23%)d5.07(2.31%)	0.002152608	0.913478416 Hartree
96	RY(3)C4 s(0.09%)p99.99(96.30%)d40.29(3.61%)	0.000947709	0.676724478 Hartree
97	RY(4)C4 s(0.26%)p2.92(0.75%)d99.99(99.00%)	0.000551897	1.950154758 Hartree
98	RY(5)C4 s(98.67%)p0.01(0.58%)d0.01(0.75%)	0.000217933	1.054286301 Hartree
99	RY(6)C4 s(9.77%)p0.25(2.40%)d8.99(87.84%)	0.000079622	2.553659265 Hartree
100	RY(7)C4 s(79.93%)p0.02(1.33%)d0.23(18.74%)	0.000036210	3.813033668 Hartree
101	RY(8)C4 s(2.16%)p1.31(2.84%)d44.02(95.00%)	0.000023154	1.858126121 Hartree
102	RY(9)C4 s(7.21%)p0.83(5.95%)d12.05(86.84%)	0.000010274	2.438053688 Hartree
103	RY(10)C4 s(1.51%)p0.02(0.03%)d65.06(98.46%)	0.000001029	2.340771330 Hartree
104	RY(1)C5 s(0.19%)p99.99(93.00%)d35.39(6.81%)	0.004858039	1.281356449 Hartree
105	RY(2)C5 s(0.84%)p99.99(98.13%)d1.23(1.03%)	0.002500638	0.740620238 Hartree
106	RY(3)C5 s(0.02%)p0.75(0.02%)d99.99(99.96%)	0.000843918	1.969473501 Hartree
107	RY(4)C5 s(0.02%)p99.99(88.95%)d99.99(11.03%)	0.000364803	0.736438553 Hartree
108	RY(5)C5 s(93.76%)p0.01(0.56%)d0.06(5.67%)	0.000185671	1.148338127 Hartree
109	RY(6)C5 s(4.53%)p0.31(1.40%)d20.76(94.07%)	0.000114738	2.300164177 Hartree
110	RY(7)C5 s(96.97%)p0.00(0.03%)d0.03(3.00%)	0.000042944	4.180107288 Hartree
111	RY(8)C5 s(0.19%)p36.57(7.10%)d99.99(92.71%)	0.000003399	2.125768076 Hartree
112	RY(9)C5 s(0.06%)p99.99(10.12%)d99.99(89.82%)	0.000001991	1.772704506 Hartree
113	RY(10)C5 s(3.48%)p0.25(0.87%)d27.48(95.65%)	0.000000528	2.369229073 Hartree
114	RY(1)C6 s(0.12%)p99.99(92.30%)d65.89(7.59%)	0.004416931	1.288864189 Hartree
115	RY(2)C6 s(0.00%)p1.00(98.94%)d0.01(1.06%)	0.002200006	0.721664772 Hartree
116	RY(3)C6 s(0.00%)p1.00(91.35%)d0.09(8.65%)	0.000847587	0.720341660 Hartree
117	RY(4)C6 s(0.00%)p1.00(1.65%)d59.55(98.35%)	0.000555301	1.943578069 Hartree
118	RY(5)C6 s(0.05%)p23.89(1.12%)d99.99(98.83%)	0.000108711	2.381775960 Hartree
119	RY(6)C6 s(98.84%)p0.00(0.09%)d0.01(1.08%)	0.000090539	1.038439868 Hartree
120	RY(7)C6 s(97.56%)p0.00(0.00%)d0.02(2.43%)	0.000040240	4.209218679 Hartree
121	RY(8)C6 s(0.05%)p99.99(7.57%)d99.99(92.38%)	0.000003013	2.190587192 Hartree
122	RY(9)C6 s(0.06%)p99.99(7.00%)d99.99(92.94%)	0.000001082	1.773159717 Hartree
123	RY(10)C6 s(3.40%)p0.04(0.15%)d28.38(96.45%)	0.000000629	2.353152336 Hartree
124	RY(1)C7 s(0.18%)p99.99(93.04%)d37.22(6.78%)	0.004866281	1.280801203 Hartree
125	RY(2)C7 s(0.81%)p99.99(98.15%)d1.28(1.04%)	0.002487177	0.740012370 Hartree
126	RY(3)C7 s(0.01%)p39.20(0.43%)d99.99(99.56%)	0.000848836	1.964276873 Hartree
127	RY(4)C7 s(0.18%)p99.99(89.10%)d60.19(10.72%)	0.000373294	0.737088512 Hartree
128	RY(5)C7 s(93.12%)p0.01(0.67%)d0.07(6.21%)	0.000179857	1.146417251 Hartree
129	RY(6)C7 s(4.97%)p0.29(1.44%)d18.82(93.58%)	0.000114947	2.292112893 Hartree
130	RY(7)C7 s(97.07%)p0.00(0.03%)d0.03(2.90%)	0.000043286	4.185663584 Hartree
131	RY(8)C7 s(0.06%)p99.99(10.05%)d99.99(89.89%)	0.000004605	1.749973380 Hartree
132	RY(9)C7 s(0.11%)p59.89(6.61%)d99.99(93.28%)	0.000003175	2.140049664 Hartree
133	RY(10)C7 s(3.55%)p0.18(0.65%)d26.96(95.79%)	0.000000523	2.386400926 Hartree
134	RY(1)C8 s(0.06%)p99.99(92.63%)d99.99(7.31%)	0.003923175	1.296038730 Hartree
135	RY(2)C8 s(0.25%)p99.99(97.75%)d7.91(1.99%)	0.002032075	0.894763438 Hartree
136	RY(3)C8 s(0.67%)p99.99(89.08%)d15.30(10.25%)	0.000753070	0.782090699 Hartree
137	RY(4)C8 s(0.17%)p39.82(6.87%)d99.99(92.96%)	0.000538289	1.866432287 Hartree
138	RY(5)C8 s(98.39%)p0.01(0.70%)d0.01(0.92%)	0.000225310	1.057124199 Hartree
139	RY(6)C8 s(9.49%)p0.22(2.08%)d9.31(88.42%)	0.000082473	2.551342639 Hartree
140	RY(7)C8 s(83.31%)p0.01(1.13%)d0.19(15.56%)	0.000036318	3.903605751 Hartree
141	RY(8)C8 s(0.03%)p99.99(3.66%)d99.99(96.31%)	0.000024839	1.799383565 Hartree
142	RY(9)C8 s(6.23%)p1.00(6.21%)d14.04(87.55%)	0.000010946	2.402281088 Hartree
143	RY(10)C8 s(1.46%)p0.03(0.05%)d67.27(98.49%)	0.000002169	2.352958425 Hartree
144	RY(1)H9 s(100.00%)	0.000905811	0.677992697 Hartree
145	RY(1)H10 s(100.00%)	0.000861289	0.589474431 Hartree
146	RY(1)H11 s(100.00%)	0.000790750	0.588837953 Hartree
147	RY(1)H12 s(100.00%)	0.000864106	0.589652184 Hartree
148	RY(1)H13 s(100.00%)	0.000924261	0.665267976 Hartree
149	RY(1)C14 s(0.23%)p99.99(91.90%)d33.87(7.86%)	0.002668734	0.921053708 Hartree
150	RY(2)C14 s(5.94%)p6.05(35.90%)d9.80(58.16%)	0.001589249	1.543014130 Hartree
151	RY(3)C14 s(31.62%)p1.66(52.62%)d0.50(15.76%)	0.000904973	0.983032124 Hartree
152	RY(4)C14 s(4.03%)p17.01(68.63%)d6.78(27.34%)	0.000374632	1.102637705 Hartree
153	RY(5)C14 s(23.49%)p0.94(22.04%)d2.32(54.47%)	0.000095173	1.665743414 Hartree
154	RY(6)C14 s(1.90%)p2.82(5.37%)d48.82(92.73%)	0.000023223	2.100743558 Hartree
155	RY(7)C14 s(8.69%)p0.34(2.93%)d10.17(88.38%)	0.000014580	2.026820549 Hartree
156	RY(8)C14 s(22.60%)p0.29(6.61%)d3.13(70.80%)	0.000005318	2.018241616 Hartree
157	RY(9)C14 s(48.77%)p0.01(0.32%)d1.04(50.92%)	0.000003756	3.207281111 Hartree
158	RY(10)C14 s(52.68%)p0.27(14.15%)d0.63(33.17%)	0.000001111	2.209891690 Hartree
159	RY(1)H15 s(100.00%)	0.000652113	0.661385298 Hartree
160	RY(1)H16 s(100.00%)	0.002503297	0.668499669 Hartree
161	RY(1)H17 s(100.00%)	0.001595705	0.682138058 Hartree
162	RY(1)C18 s(0.09%)p99.99(84.12%)d99.99(15.79%)	0.001437438	0.915705231 Hartree
163	RY(2)C18 s(1.85%)p46.48(86.02%)d6.55(12.13%)	0.001121661	0.893085307 Hartree
164	RY(3)C18 s(37.21%)p1.55(57.64%)d0.14(5.15%)	0.000453328	0.936970300 Hartree
165	RY(4)C18 s(58.37%)p0.59(34.63%)d0.12(7.00%)	0.000175965	1.393673930 Hartree
166	RY(5)C18 s(1.36%)p14.35(19.58%)d57.94(79.05%)	0.000040282	1.776373091 Hartree
167	RY(6)C18 s(1.87%)p4.60(8.59%)d47.96(89.54%)	0.000007916	1.880000528 Hartree
168	RY(7)C18 s(24.66%)p0.04(0.93%)d3.02(74.41%)	0.000003921	2.347219253 Hartree
169	RY(8)C18 s(72.01%)p0.02(1.14%)d0.37(26.85%)	0.000000562	3.508127499 Hartree
170	RY(9)C18 s(1.37%)p1.29(1.77%)d70.45(96.86%)	0.000001252	1.962503037 Hartree
171	RY(10)C18 s(1.20%)p4.88(5.88%)d77.17(92.92%)	0.000001337	1.976444676 Hartree
172	RY(1)H19 s(100.00%)	0.001010280	0.657371222 Hartree
173	RY(1)H20 s(100.00%)	0.000892202	0.703453294 Hartree
174	RY(1)H21 s(100.00%)	0.000858936	0.675406893 Hartree
175	RY(1)H22 s(100.00%)	0.001328903	0.663801490 Hartree
176	RY(1)H23 s(100.00%)	0.001723000	0.711512471 Hartree

Natural Bond Orbitals

Display Range		- / 176
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	153	1.999993987	-10.218714741 Hartree
2	CR(1)N2	154	1.999999662	-14.344522384 Hartree
3	CR(1)C3	155	1.999996295	-10.218934862 Hartree
4	CR(1)C4	156	1.999996427	-10.171173616 Hartree
5	CR(1)C5	157	1.999996376	-10.176528721 Hartree
6	CR(1)C6	158	1.999996362	-10.166715456 Hartree
7	CR(1)C7	159	1.999996378	-10.176791724 Hartree
8	CR(1)C8	160	1.999996345	-10.172132794 Hartree
9	CR(1)C14	161	1.999994422	-10.213151043 Hartree
10	CR(1)C18	162	1.999994647	-10.177727779 Hartree
11	LP(1)N2	163	1.747094924	-0.224846752 Hartree
12	BD(1)C1-N2	164, 165	1.985530065	-0.624541570 Hartree
13	BD(1)C1-C18	166, 167	1.992181007	-0.519701565 Hartree
14	BD(1)C1-H22	168, 169	1.982918299	-0.475330137 Hartree
15	BD(1)C1-H23	170, 171	1.982222933	-0.475196825 Hartree
16	BD(1)N2-C3	172, 173	1.985016315	-0.670416925 Hartree
17	BD(1)N2-C14	174, 175	1.987951298	-0.626788519 Hartree
18	BD(1)C3-C4	176, 177	1.974624891	-0.567530230 Hartree
19	BD(2)C3-C4	178, 179	1.634850342	-0.227424705 Hartree
20	BD(1)C3-C8	180, 181	1.974786371	-0.568225757 Hartree
21	BD(1)C4-C5	182, 183	1.979062855	-0.565132509 Hartree
22	BD(1)C4-H13	184, 185	1.980731242	-0.470522768 Hartree
23	BD(1)C5-C6	186, 187	1.980973890	-0.561992426 Hartree
24	BD(2)C5-C6	188, 189	1.679930119	-0.224093812 Hartree
25	BD(1)C5-H12	190, 191	1.982752570	-0.467611646 Hartree
26	BD(1)C6-C7	192, 193	1.980859762	-0.561535304 Hartree
27	BD(1)C6-H11	194, 195	1.983764881	-0.465787443 Hartree
28	BD(1)C7-C8	196, 197	1.978926843	-0.566245369 Hartree
29	BD(2)C7-C8	198, 199	1.721600891	-0.229940470 Hartree
30	BD(1)C7-H10	200, 201	1.982707914	-0.467887672 Hartree
31	BD(1)C8-H9	202, 203	1.980656763	-0.471829055 Hartree
32	BD(1)C14-H15	204, 205	1.990555259	-0.485791656 Hartree
33	BD(1)C14-H16	206, 207	1.993217100	-0.479011235 Hartree
34	BD(1)C14-H17	208, 209	1.990645395	-0.479892922 Hartree
35	BD(1)C18-H19	210, 211	1.986935808	-0.465173282 Hartree
36	BD(1)C18-H20	212, 213	1.990262981	-0.463585476 Hartree
37	BD(1)C18-H21	214, 215	1.990758641	-0.464806837 Hartree
38	BD*(1)C1-N2		0.024537676	0.367325543 Hartree
39	BD*(1)C1-C18		0.023075136	0.379118662 Hartree
40	BD*(1)C1-H22		0.013831837	0.450651162 Hartree
41	BD*(1)C1-H23		0.018402966	0.456517659 Hartree
42	BD*(1)N2-C3		0.029978640	0.482776419 Hartree
43	BD*(1)N2-C14		0.013717767	0.366727592 Hartree
44	BD*(1)C3-C4		0.020679620	0.571706604 Hartree
45	BD*(2)C3-C4		0.425166569	0.046179140 Hartree
46	BD*(1)C3-C8		0.021106338	0.570979314 Hartree
47	BD*(1)C4-C5		0.012691021	0.610371890 Hartree
48	BD*(1)C4-H13		0.012082205	0.491227529 Hartree
49	BD*(1)C5-C6		0.014679628	0.606262235 Hartree
50	BD*(2)C5-C6		0.361385997	0.056239376 Hartree
51	BD*(1)C5-H12		0.011926931	0.490590637 Hartree
52	BD*(1)C6-C7		0.014754130	0.604161389 Hartree
53	BD*(1)C6-H11		0.012191322	0.495619162 Hartree
54	BD*(1)C7-C8		0.012700086	0.611257648 Hartree
55	BD*(2)C7-C8		0.348021473	0.053240790 Hartree
56	BD*(1)C7-H10		0.011883417	0.490259143 Hartree
57	BD*(1)C8-H9		0.012649494	0.490664453 Hartree
58	BD*(1)C14-H15		0.005655811	0.451348214 Hartree
59	BD*(1)C14-H16		0.023657623	0.436928809 Hartree
60	BD*(1)C14-H17		0.015992652	0.445406247 Hartree
61	BD*(1)C18-H19		0.005399869	0.452165580 Hartree
62	BD*(1)C18-H20		0.007326284	0.462373392 Hartree
63	BD*(1)C18-H21		0.006732235	0.453465741 Hartree
64	RY(1)C1	216	0.004419848	1.045397008 Hartree
65	RY(2)C1	217	0.002088273	1.332387506 Hartree
66	RY(3)C1	218	0.000939460	0.961794901 Hartree
67	RY(4)C1	219	0.000757003	1.201906757 Hartree
68	RY(5)C1	220	0.000284613	1.974025183 Hartree
69	RY(6)C1	221	0.000258202	1.984873713 Hartree
70	RY(7)C1	222	0.000077897	2.431700237 Hartree
71	RY(8)C1	223	0.000026337	2.263064133 Hartree
72	RY(9)C1	224	0.000009053	2.551767846 Hartree
73	RY(10)C1	225	0.000002126	2.645684997 Hartree
74	RY(1)N2	226	0.005322053	0.936264555 Hartree
75	RY(2)N2	227	0.001675661	1.688218812 Hartree
76	RY(3)N2	228	0.000883877	1.811761297 Hartree
77	RY(4)N2	229	0.000657015	1.920495729 Hartree
78	RY(5)N2	230	0.000358481	1.956204098 Hartree
79	RY(6)N2	231	0.000263104	1.961900634 Hartree
80	RY(7)N2	232	0.000131671	1.827506964 Hartree
81	RY(8)N2	233	0.000071684	2.123116165 Hartree
82	RY(9)N2	234	0.000013149	3.770319295 Hartree
83	RY(10)N2	235	0.000006166	2.196639114 Hartree
84	RY(1)C3	236	0.006419070	1.182924930 Hartree
85	RY(2)C3	237	0.003867235	1.342581720 Hartree
86	RY(3)C3	238	0.002215244	1.625399208 Hartree
87	RY(4)C3	239	0.000736231	1.788652473 Hartree
88	RY(5)C3	240	0.000606772	1.307204214 Hartree
89	RY(6)C3	241	0.000446519	0.967031287 Hartree
90	RY(7)C3	242	0.000121764	2.453943442 Hartree
91	RY(8)C3	243	0.000098024	3.155826068 Hartree
92	RY(9)C3	244	0.000041000	3.226791203 Hartree
93	RY(10)C3	245	0.000003081	2.347123988 Hartree
94	RY(1)C4	246	0.003905552	1.291444968 Hartree
95	RY(2)C4	247	0.002152608	0.913478416 Hartree
96	RY(3)C4	248	0.000947709	0.676724478 Hartree
97	RY(4)C4	249	0.000551897	1.950154758 Hartree
98	RY(5)C4	250	0.000217933	1.054286301 Hartree
99	RY(6)C4	251	0.000079622	2.553659265 Hartree
100	RY(7)C4	252	0.000036210	3.813033668 Hartree
101	RY(8)C4	253	0.000023154	1.858126121 Hartree
102	RY(9)C4	254	0.000010274	2.438053688 Hartree
103	RY(10)C4	255	0.000001029	2.340771330 Hartree
104	RY(1)C5	256	0.004858039	1.281356449 Hartree
105	RY(2)C5	257	0.002500638	0.740620238 Hartree
106	RY(3)C5	258	0.000843918	1.969473501 Hartree
107	RY(4)C5	259	0.000364803	0.736438553 Hartree
108	RY(5)C5	260	0.000185671	1.148338127 Hartree
109	RY(6)C5	261	0.000114738	2.300164177 Hartree
110	RY(7)C5	262	0.000042944	4.180107288 Hartree
111	RY(8)C5	263	0.000003399	2.125768076 Hartree
112	RY(9)C5	264	0.000001991	1.772704506 Hartree
113	RY(10)C5	265	0.000000528	2.369229073 Hartree
114	RY(1)C6	266	0.004416931	1.288864189 Hartree
115	RY(2)C6	267	0.002200006	0.721664772 Hartree
116	RY(3)C6	268	0.000847587	0.720341660 Hartree
117	RY(4)C6	269	0.000555301	1.943578069 Hartree
118	RY(5)C6	270	0.000108711	2.381775960 Hartree
119	RY(6)C6	271	0.000090539	1.038439868 Hartree
120	RY(7)C6	272	0.000040240	4.209218679 Hartree
121	RY(8)C6	273	0.000003013	2.190587192 Hartree
122	RY(9)C6	274	0.000001082	1.773159717 Hartree
123	RY(10)C6	275	0.000000629	2.353152336 Hartree
124	RY(1)C7	276	0.004866281	1.280801203 Hartree
125	RY(2)C7	277	0.002487177	0.740012370 Hartree
126	RY(3)C7	278	0.000848836	1.964276873 Hartree
127	RY(4)C7	279	0.000373294	0.737088512 Hartree
128	RY(5)C7	280	0.000179857	1.146417251 Hartree
129	RY(6)C7	281	0.000114947	2.292112893 Hartree
130	RY(7)C7	282	0.000043286	4.185663584 Hartree
131	RY(8)C7	283	0.000004605	1.749973380 Hartree
132	RY(9)C7	284	0.000003175	2.140049664 Hartree
133	RY(10)C7	285	0.000000523	2.386400926 Hartree
134	RY(1)C8	286	0.003923175	1.296038730 Hartree
135	RY(2)C8	287	0.002032075	0.894763438 Hartree
136	RY(3)C8	288	0.000753070	0.782090699 Hartree
137	RY(4)C8	289	0.000538289	1.866432287 Hartree
138	RY(5)C8	290	0.000225310	1.057124199 Hartree
139	RY(6)C8	291	0.000082473	2.551342639 Hartree
140	RY(7)C8	292	0.000036318	3.903605751 Hartree
141	RY(8)C8	293	0.000024839	1.799383565 Hartree
142	RY(9)C8	294	0.000010946	2.402281088 Hartree
143	RY(10)C8	295	0.000002169	2.352958425 Hartree
144	RY(1)H9	296	0.000905811	0.677992697 Hartree
145	RY(1)H10	297	0.000861289	0.589474431 Hartree
146	RY(1)H11	298	0.000790750	0.588837953 Hartree
147	RY(1)H12	299	0.000864106	0.589652184 Hartree
148	RY(1)H13	300	0.000924261	0.665267976 Hartree
149	RY(1)C14	301	0.002668734	0.921053708 Hartree
150	RY(2)C14	302	0.001589249	1.543014130 Hartree
151	RY(3)C14	303	0.000904973	0.983032124 Hartree
152	RY(4)C14	304	0.000374632	1.102637705 Hartree
153	RY(5)C14	305	0.000095173	1.665743414 Hartree
154	RY(6)C14	306	0.000023223	2.100743558 Hartree
155	RY(7)C14	307	0.000014580	2.026820549 Hartree
156	RY(8)C14	308	0.000005318	2.018241616 Hartree
157	RY(9)C14	309	0.000003756	3.207281111 Hartree
158	RY(10)C14	310	0.000001111	2.209891690 Hartree
159	RY(1)H15	311	0.000652113	0.661385298 Hartree
160	RY(1)H16	312	0.002503297	0.668499669 Hartree
161	RY(1)H17	313	0.001595705	0.682138058 Hartree
162	RY(1)C18	314	0.001437438	0.915705231 Hartree
163	RY(2)C18	315	0.001121661	0.893085307 Hartree
164	RY(3)C18	316	0.000453328	0.936970300 Hartree
165	RY(4)C18	317	0.000175965	1.393673930 Hartree
166	RY(5)C18	318	0.000040282	1.776373091 Hartree
167	RY(6)C18	319	0.000007916	1.880000528 Hartree
168	RY(7)C18	320	0.000003921	2.347219253 Hartree
169	RY(8)C18	321	0.000000562	3.508127499 Hartree
170	RY(9)C18	322	0.000001252	1.962503037 Hartree
171	RY(10)C18	323	0.000001337	1.976444676 Hartree
172	RY(1)H19	324	0.001010280	0.657371222 Hartree
173	RY(1)H20	325	0.000892202	0.703453294 Hartree
174	RY(1)H21	326	0.000858936	0.675406893 Hartree
175	RY(1)H22	327	0.001328903	0.663801490 Hartree
176	RY(1)H23	328	0.001723000	0.711512471 Hartree

Quote

ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS