WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₁₀H₁₅N
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-444.843504261 Hartree
Dipole Moment	0.9119 Debye
Server	batch (294458)
CPU time	230.8 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.8682404	0.09567420138
b	0.5172791	0.01725457350
c	0.4875894	0.01626423170

Partial Charges

Atom	Symbol	Charge
1	C	-0.366263
2	C	0.066696
3	C	-0.448726
4	H	0.143101
5	H	0.148155
6	H	0.154646
7	N	-0.545539
8	C	-0.304989
9	H	0.146352
10	H	0.156235
11	H	0.118461
12	H	0.290092
13	H	0.103444
14	C	0.174053
15	C	-0.184671
16	C	-0.127924
17	C	-0.131518
18	C	-0.128485
19	C	-0.178995
20	H	0.121023
21	H	0.127591
22	H	0.127396
23	H	0.128190
24	H	0.125961
25	H	0.133342
26	H	0.152370

Molecular Orbitals

Display Range		- / 195
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-14.31230 Hartree
2	-	2	-10.21047 Hartree
3	-	2	-10.19764 Hartree
4	-	2	-10.19230 Hartree
5	-	2	-10.18671 Hartree
6	-	2	-10.18628 Hartree
7	-	2	-10.18518 Hartree
8	-	2	-10.18446 Hartree
9	-	2	-10.18397 Hartree
10	-	2	-10.18393 Hartree
11	-	2	-10.16536 Hartree
12	-	2	-0.89826 Hartree
13	-	2	-0.85000 Hartree
14	-	2	-0.78008 Hartree
15	-	2	-0.73905 Hartree
16	-	2	-0.73218 Hartree
17	-	2	-0.68215 Hartree
18	-	2	-0.65358 Hartree
19	-	2	-0.60111 Hartree
20	-	2	-0.58429 Hartree
21	-	2	-0.56099 Hartree
22	-	2	-0.50753 Hartree
23	-	2	-0.48710 Hartree
24	-	2	-0.46104 Hartree
25	-	2	-0.45657 Hartree
26	-	2	-0.43953 Hartree
27	-	2	-0.43491 Hartree
28	-	2	-0.41522 Hartree
29	-	2	-0.40586 Hartree
30	-	2	-0.39194 Hartree
31	-	2	-0.38646 Hartree
32	-	2	-0.37814 Hartree
33	-	2	-0.36059 Hartree
34	-	2	-0.35176 Hartree
35	-	2	-0.34297 Hartree
36	-	2	-0.33308 Hartree
37	-	2	-0.33052 Hartree
38	-	2	-0.32193 Hartree
39	-	2	-0.24576 Hartree
40	-	2	-0.23764 Hartree
41	-	2	-0.21732 Hartree
42	-	0	0.00135 Hartree
43	-	0	0.00414 Hartree
44	-	0	0.08394 Hartree
45	-	0	0.09607 Hartree
46	-	0	0.11966 Hartree
47	-	0	0.12120 Hartree
48	-	0	0.13436 Hartree
49	-	0	0.14902 Hartree
50	-	0	0.15401 Hartree
51	-	0	0.16228 Hartree
52	-	0	0.16725 Hartree
53	-	0	0.17107 Hartree
54	-	0	0.17493 Hartree
55	-	0	0.18005 Hartree
56	-	0	0.19167 Hartree
57	-	0	0.19663 Hartree
58	-	0	0.20244 Hartree
59	-	0	0.22496 Hartree
60	-	0	0.23376 Hartree
61	-	0	0.24318 Hartree
62	-	0	0.25737 Hartree
63	-	0	0.26432 Hartree
64	-	0	0.30437 Hartree
65	-	0	0.31029 Hartree
66	-	0	0.33196 Hartree
67	-	0	0.33967 Hartree
68	-	0	0.35449 Hartree
69	-	0	0.45861 Hartree
70	-	0	0.50094 Hartree
71	-	0	0.51345 Hartree
72	-	0	0.52972 Hartree
73	-	0	0.54163 Hartree
74	-	0	0.55049 Hartree
75	-	0	0.55938 Hartree
76	-	0	0.56344 Hartree
77	-	0	0.57621 Hartree
78	-	0	0.58515 Hartree
79	-	0	0.59885 Hartree
80	-	0	0.59959 Hartree
81	-	0	0.60847 Hartree
82	-	0	0.61451 Hartree
83	-	0	0.61881 Hartree
84	-	0	0.62325 Hartree
85	-	0	0.63238 Hartree
86	-	0	0.64906 Hartree
87	-	0	0.66887 Hartree
88	-	0	0.68078 Hartree
89	-	0	0.72312 Hartree
90	-	0	0.72980 Hartree
91	-	0	0.75660 Hartree
92	-	0	0.77709 Hartree
93	-	0	0.78727 Hartree
94	-	0	0.82131 Hartree
95	-	0	0.82634 Hartree
96	-	0	0.83147 Hartree
97	-	0	0.83636 Hartree
98	-	0	0.84370 Hartree
99	-	0	0.84650 Hartree
100	-	0	0.86438 Hartree
101	-	0	0.86586 Hartree
102	-	0	0.89740 Hartree
103	-	0	0.90783 Hartree
104	-	0	0.91316 Hartree
105	-	0	0.92180 Hartree
106	-	0	0.92346 Hartree
107	-	0	0.94805 Hartree
108	-	0	0.95125 Hartree
109	-	0	0.96524 Hartree
110	-	0	0.97313 Hartree
111	-	0	0.99326 Hartree
112	-	0	0.99863 Hartree
113	-	0	1.01064 Hartree
114	-	0	1.03196 Hartree
115	-	0	1.04216 Hartree
116	-	0	1.10810 Hartree
117	-	0	1.12179 Hartree
118	-	0	1.13037 Hartree
119	-	0	1.17119 Hartree
120	-	0	1.18654 Hartree
121	-	0	1.21525 Hartree
122	-	0	1.26514 Hartree
123	-	0	1.29894 Hartree
124	-	0	1.32535 Hartree
125	-	0	1.37665 Hartree
126	-	0	1.42158 Hartree
127	-	0	1.43640 Hartree
128	-	0	1.44439 Hartree
129	-	0	1.47327 Hartree
130	-	0	1.48784 Hartree
131	-	0	1.49702 Hartree
132	-	0	1.51555 Hartree
133	-	0	1.51911 Hartree
134	-	0	1.60367 Hartree
135	-	0	1.61975 Hartree
136	-	0	1.70557 Hartree
137	-	0	1.75757 Hartree
138	-	0	1.77399 Hartree
139	-	0	1.80128 Hartree
140	-	0	1.82006 Hartree
141	-	0	1.83555 Hartree
142	-	0	1.86142 Hartree
143	-	0	1.90310 Hartree
144	-	0	1.91221 Hartree
145	-	0	1.93518 Hartree
146	-	0	1.95817 Hartree
147	-	0	1.96881 Hartree
148	-	0	1.98117 Hartree
149	-	0	2.00888 Hartree
150	-	0	2.03113 Hartree
151	-	0	2.05278 Hartree
152	-	0	2.05878 Hartree
153	-	0	2.07067 Hartree
154	-	0	2.13298 Hartree
155	-	0	2.14491 Hartree
156	-	0	2.15021 Hartree
157	-	0	2.15952 Hartree
158	-	0	2.17927 Hartree
159	-	0	2.19742 Hartree
160	-	0	2.24097 Hartree
161	-	0	2.28347 Hartree
162	-	0	2.30470 Hartree
163	-	0	2.31324 Hartree
164	-	0	2.32237 Hartree
165	-	0	2.33760 Hartree
166	-	0	2.36218 Hartree
167	-	0	2.37758 Hartree
168	-	0	2.41478 Hartree
169	-	0	2.49071 Hartree
170	-	0	2.54149 Hartree
171	-	0	2.55884 Hartree
172	-	0	2.58143 Hartree
173	-	0	2.59303 Hartree
174	-	0	2.66573 Hartree
175	-	0	2.70701 Hartree
176	-	0	2.73410 Hartree
177	-	0	2.74398 Hartree
178	-	0	2.75238 Hartree
179	-	0	2.75527 Hartree
180	-	0	2.77296 Hartree
181	-	0	2.86247 Hartree
182	-	0	2.93775 Hartree
183	-	0	3.05879 Hartree
184	-	0	3.41280 Hartree
185	-	0	3.93135 Hartree
186	-	0	4.09630 Hartree
187	-	0	4.12297 Hartree
188	-	0	4.16169 Hartree
189	-	0	4.20420 Hartree
190	-	0	4.26760 Hartree
191	-	0	4.33813 Hartree
192	-	0	4.34631 Hartree
193	-	0	4.42802 Hartree
194	-	0	4.58672 Hartree
195	-	0	4.70680 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.47647
2	C	-0.04322
3	C	-0.69359
4	H	0.23171
5	H	0.23224
6	H	0.24160
7	N	-0.69675
8	C	-0.47586
9	H	0.22839
10	H	0.22075
11	H	0.18928
12	H	0.37469
13	H	0.20432
14	C	-0.03567
15	C	-0.23165
16	C	-0.23036
17	C	-0.24145
18	C	-0.23023
19	C	-0.23235
20	H	0.23279
21	H	0.23681
22	H	0.23678
23	H	0.23726
24	H	0.23603
25	H	0.23761
26	H	0.24733

Natural Atomic Orbitals

Display Range		- / 195
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994006	-10.183886038 Hartree
2	C1 Val(2s)	1.030317999	-0.148276416 Hartree
3	C1 Ryd(3s)	0.000720169	1.478396205 Hartree
4	C1 Ryd(4s)	0.000033401	4.346623947 Hartree
5	C1 Val(2p)	1.038784580	-0.038096364 Hartree
6	C1 Ryd(3p)	0.002471806	0.691035635 Hartree
7	C1 Val(2p)	1.253491377	-0.086440064 Hartree
8	C1 Ryd(3p)	0.006167678	0.986762123 Hartree
9	C1 Val(2p)	1.138869177	-0.065451173 Hartree
10	C1 Ryd(3p)	0.001559088	0.677010489 Hartree
11	C1 Ryd(3d)	0.000269461	2.016997000 Hartree
12	C1 Ryd(3d)	0.000802391	2.216249687 Hartree
13	C1 Ryd(3d)	0.001583825	2.199553258 Hartree
14	C1 Ryd(3d)	0.001139716	2.271784786 Hartree
15	C1 Ryd(3d)	0.000269688	1.938481392 Hartree
16	C2 Cor(1s)	1.999994004	-10.210421645 Hartree
17	C2 Val(2s)	0.958867869	-0.131158650 Hartree
18	C2 Ryd(3s)	0.001892248	1.468528798 Hartree
19	C2 Ryd(4s)	0.000062352	4.431004727 Hartree
20	C2 Val(2p)	0.886709426	-0.025762707 Hartree
21	C2 Ryd(3p)	0.002358742	0.796993357 Hartree
22	C2 Val(2p)	1.133889393	-0.061049250 Hartree
23	C2 Ryd(3p)	0.002332861	0.839638273 Hartree
24	C2 Val(2p)	1.048723164	-0.045074209 Hartree
25	C2 Ryd(3p)	0.002947878	0.780054076 Hartree
26	C2 Ryd(3d)	0.000887600	1.978547611 Hartree
27	C2 Ryd(3d)	0.001296455	2.302699433 Hartree
28	C2 Ryd(3d)	0.001497802	2.238227866 Hartree
29	C2 Ryd(3d)	0.001296762	2.314645507 Hartree
30	C2 Ryd(3d)	0.000465101	1.990936396 Hartree
31	C3 Cor(1s)	1.999994551	-10.165324031 Hartree
32	C3 Val(2s)	1.106074472	-0.173080848 Hartree
33	C3 Ryd(3s)	0.000530653	1.344377941 Hartree
34	C3 Ryd(4s)	0.000025603	4.226063529 Hartree
35	C3 Val(2p)	1.246178738	-0.071014060 Hartree
36	C3 Ryd(3p)	0.002256936	0.734434285 Hartree
37	C3 Val(2p)	1.133627284	-0.054808105 Hartree
38	C3 Ryd(3p)	0.000883716	0.586420637 Hartree
39	C3 Val(2p)	1.197879503	-0.062523841 Hartree
40	C3 Ryd(3p)	0.001934659	0.694401258 Hartree
41	C3 Ryd(3d)	0.000158903	1.858815482 Hartree
42	C3 Ryd(3d)	0.001362460	2.164583180 Hartree
43	C3 Ryd(3d)	0.001077235	2.201841121 Hartree
44	C3 Ryd(3d)	0.001321005	2.194033781 Hartree
45	C3 Ryd(3d)	0.000284263	1.910651180 Hartree
46	H4 Val(1s)	0.767657014	0.108515437 Hartree
47	H4 Ryd(2s)	0.000636019	0.710614737 Hartree
48	H5 Val(1s)	0.766003856	0.110248625 Hartree
49	H5 Ryd(2s)	0.001752389	0.687342552 Hartree
50	H6 Val(1s)	0.757491563	0.116058129 Hartree
51	H6 Ryd(2s)	0.000907783	0.732878737 Hartree
52	N7 Cor(1s)	1.999998688	-14.312271686 Hartree
53	N7 Val(2s)	1.354451335	-0.413778792 Hartree
54	N7 Ryd(3s)	0.000819073	1.622837186 Hartree
55	N7 Ryd(4s)	0.000029518	3.838500275 Hartree
56	N7 Val(2p)	1.231409994	-0.140990588 Hartree
57	N7 Ryd(3p)	0.001655493	1.020107353 Hartree
58	N7 Val(2p)	1.693182649	-0.194373242 Hartree
59	N7 Ryd(3p)	0.005371264	1.006485596 Hartree
60	N7 Val(2p)	1.400806871	-0.169226946 Hartree
61	N7 Ryd(3p)	0.002467084	0.965734244 Hartree
62	N7 Ryd(3d)	0.000795237	1.984977593 Hartree
63	N7 Ryd(3d)	0.001234195	2.337993879 Hartree
64	N7 Ryd(3d)	0.002258881	2.184346617 Hartree
65	N7 Ryd(3d)	0.001866789	2.226194957 Hartree
66	N7 Ryd(3d)	0.000405544	1.922337674 Hartree
67	C8 Cor(1s)	1.999994720	-10.197603893 Hartree
68	C8 Val(2s)	1.090752890	-0.181775952 Hartree
69	C8 Ryd(3s)	0.001099286	1.213611829 Hartree
70	C8 Ryd(4s)	0.000034816	4.232970777 Hartree
71	C8 Val(2p)	1.043993564	-0.054778782 Hartree
72	C8 Ryd(3p)	0.001829384	0.669287392 Hartree
73	C8 Val(2p)	1.215041864	-0.075239814 Hartree
74	C8 Ryd(3p)	0.001081778	0.630953753 Hartree
75	C8 Val(2p)	1.114020844	-0.061113118 Hartree
76	C8 Ryd(3p)	0.002315387	0.602896395 Hartree
77	C8 Ryd(3d)	0.000622726	1.898267640 Hartree
78	C8 Ryd(3d)	0.001479512	2.237050446 Hartree
79	C8 Ryd(3d)	0.001972065	2.197462544 Hartree
80	C8 Ryd(3d)	0.001364289	2.119752600 Hartree
81	C8 Ryd(3d)	0.000259016	1.859674359 Hartree
82	H9 Val(1s)	0.770849056	0.100985581 Hartree
83	H9 Ryd(2s)	0.000756566	0.638438131 Hartree
84	H10 Val(1s)	0.778291821	0.102474974 Hartree
85	H10 Ryd(2s)	0.000959639	0.694602141 Hartree
86	H11 Val(1s)	0.807959569	0.080125086 Hartree
87	H11 Ryd(2s)	0.002756362	0.678063628 Hartree
88	H12 Val(1s)	0.622903497	0.146871205 Hartree
89	H12 Ryd(2s)	0.002402689	0.711552302 Hartree
90	H13 Val(1s)	0.792295596	0.094977599 Hartree
91	H13 Ryd(2s)	0.003382474	0.710537382 Hartree
92	C14 Cor(1s)	1.999996026	-10.192242606 Hartree
93	C14 Val(2s)	0.885952599	-0.055015155 Hartree
94	C14 Ryd(3s)	0.000703146	1.111669589 Hartree
95	C14 Ryd(4s)	0.000063214	4.354161059 Hartree
96	C14 Val(2p)	1.054450907	-0.009596447 Hartree
97	C14 Ryd(3p)	0.004854208	1.184486663 Hartree
98	C14 Val(2p)	1.080292716	-0.001529766 Hartree
99	C14 Ryd(3p)	0.003763648	0.971549706 Hartree
100	C14 Val(2p)	0.999808849	-0.074823111 Hartree
101	C14 Ryd(3p)	0.002586908	0.805020161 Hartree
102	C14 Ryd(3d)	0.000815407	2.412982737 Hartree
103	C14 Ryd(3d)	0.000533520	2.083332785 Hartree
104	C14 Ryd(3d)	0.000622893	2.081089124 Hartree
105	C14 Ryd(3d)	0.000714762	2.359150584 Hartree
106	C14 Ryd(3d)	0.000510411	2.170549352 Hartree
107	C15 Cor(1s)	1.999996260	-10.183979664 Hartree
108	C15 Val(2s)	0.957977812	-0.076989173 Hartree
109	C15 Ryd(3s)	0.000488226	1.265904144 Hartree
110	C15 Ryd(4s)	0.000063476	4.069422162 Hartree
111	C15 Val(2p)	1.075404697	-0.006269186 Hartree
112	C15 Ryd(3p)	0.003054613	0.813867853 Hartree
113	C15 Val(2p)	1.153527083	-0.028290203 Hartree
114	C15 Ryd(3p)	0.004574516	1.012002284 Hartree
115	C15 Val(2p)	1.031971933	-0.085105509 Hartree
116	C15 Ryd(3p)	0.001149257	0.715733795 Hartree
117	C15 Ryd(3d)	0.000846036	2.313105268 Hartree
118	C15 Ryd(3d)	0.000602615	2.093080391 Hartree
119	C15 Ryd(3d)	0.000595678	1.967003365 Hartree
120	C15 Ryd(3d)	0.000839739	2.337943090 Hartree
121	C15 Ryd(3d)	0.000562004	2.110133138 Hartree
122	C16 Cor(1s)	1.999996377	-10.186148659 Hartree
123	C16 Val(2s)	0.966032852	-0.085420250 Hartree
124	C16 Ryd(3s)	0.000486761	1.305669670 Hartree
125	C16 Ryd(4s)	0.000052713	3.975411840 Hartree
126	C16 Val(2p)	1.094844702	-0.012936499 Hartree
127	C16 Ryd(3p)	0.004029219	0.826481048 Hartree
128	C16 Val(2p)	1.150028812	-0.026919060 Hartree
129	C16 Ryd(3p)	0.004678508	0.998202304 Hartree
130	C16 Val(2p)	1.005548338	-0.078389213 Hartree
131	C16 Ryd(3p)	0.001203363	0.640887287 Hartree
132	C16 Ryd(3d)	0.000995367	2.281369601 Hartree
133	C16 Ryd(3d)	0.000532693	2.088974076 Hartree
134	C16 Ryd(3d)	0.000468065	1.988432585 Hartree
135	C16 Ryd(3d)	0.000754802	2.296044470 Hartree
136	C16 Ryd(3d)	0.000705633	2.114191304 Hartree
137	C17 Cor(1s)	1.999996382	-10.185272844 Hartree
138	C17 Val(2s)	0.967875812	-0.086664240 Hartree
139	C17 Ryd(3s)	0.000441637	1.299881143 Hartree
140	C17 Ryd(4s)	0.000050108	3.977631364 Hartree
141	C17 Val(2p)	1.174156532	-0.040444075 Hartree
142	C17 Ryd(3p)	0.004503021	1.073163229 Hartree
143	C17 Val(2p)	1.056432597	0.005359165 Hartree
144	C17 Ryd(3p)	0.003791251	0.695493463 Hartree
145	C17 Val(2p)	1.029408063	-0.084215402 Hartree
146	C17 Ryd(3p)	0.001342265	0.688084312 Hartree
147	C17 Ryd(3d)	0.000741492	2.324514306 Hartree
148	C17 Ryd(3d)	0.000607857	1.967856653 Hartree
149	C17 Ryd(3d)	0.000576217	2.071502904 Hartree
150	C17 Ryd(3d)	0.000943916	2.290046420 Hartree
151	C17 Ryd(3d)	0.000583872	2.098685760 Hartree
152	C18 Cor(1s)	1.999996376	-10.186590686 Hartree
153	C18 Val(2s)	0.965926659	-0.085635847 Hartree
154	C18 Ryd(3s)	0.000505777	1.301380127 Hartree
155	C18 Ryd(4s)	0.000051716	3.981304652 Hartree
156	C18 Val(2p)	1.071284697	-0.005109397 Hartree
157	C18 Ryd(3p)	0.003857448	0.752319057 Hartree
158	C18 Val(2p)	1.157336014	-0.029645843 Hartree
159	C18 Ryd(3p)	0.004779621	1.020986947 Hartree
160	C18 Val(2p)	1.021748936	-0.084491208 Hartree
161	C18 Ryd(3p)	0.001284929	0.690454358 Hartree
162	C18 Ryd(3d)	0.000828741	2.314073047 Hartree
163	C18 Ryd(3d)	0.000615428	2.095158015 Hartree
164	C18 Ryd(3d)	0.000591609	1.948119077 Hartree
165	C18 Ryd(3d)	0.000851347	2.309061908 Hartree
166	C18 Ryd(3d)	0.000573066	2.102805602 Hartree
167	C19 Cor(1s)	1.999996399	-10.184480992 Hartree
168	C19 Val(2s)	0.956695959	-0.077163822 Hartree
169	C19 Ryd(3s)	0.000505976	1.218067047 Hartree
170	C19 Ryd(4s)	0.000067216	4.095642803 Hartree
171	C19 Val(2p)	1.099522982	-0.016145751 Hartree
172	C19 Ryd(3p)	0.003371055	0.893967332 Hartree
173	C19 Val(2p)	1.148801034	-0.026381605 Hartree
174	C19 Ryd(3p)	0.004386748	0.990362788 Hartree
175	C19 Val(2p)	1.014604120	-0.079708799 Hartree
176	C19 Ryd(3p)	0.000964169	0.656914689 Hartree
177	C19 Ryd(3d)	0.001005051	2.283959573 Hartree
178	C19 Ryd(3d)	0.000530079	2.091594114 Hartree
179	C19 Ryd(3d)	0.000448544	2.001867143 Hartree
180	C19 Ryd(3d)	0.000752980	2.320825686 Hartree
181	C19 Ryd(3d)	0.000695784	2.122094777 Hartree
182	H20 Val(1s)	0.766129390	0.106011562 Hartree
183	H20 Ryd(2s)	0.001081527	0.601190379 Hartree
184	H21 Val(1s)	0.762324391	0.110748390 Hartree
185	H21 Ryd(2s)	0.000861344	0.579848107 Hartree
186	H22 Val(1s)	0.762406663	0.111813069 Hartree
187	H22 Ryd(2s)	0.000814405	0.579734110 Hartree
188	H23 Val(1s)	0.761883032	0.111496486 Hartree
189	H23 Ryd(2s)	0.000855235	0.580303137 Hartree
190	H24 Val(1s)	0.762966645	0.110376803 Hartree
191	H24 Ryd(2s)	0.001004671	0.600000986 Hartree
192	H25 Val(1s)	0.760872975	0.092903445 Hartree
193	H25 Ryd(2s)	0.001513589	0.697754863 Hartree
194	H26 Val(1s)	0.750609008	0.109835090 Hartree
195	H26 Ryd(2s)	0.002057631	0.694456406 Hartree

Natural Hybrid Orbitals

Display Range		- / 195
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994006	-10.183886038 Hartree
2	CR(1)C2 s(100.00%)	1.999994004	-10.210421645 Hartree
3	CR(1)C3 s(100.00%)	1.999994551	-10.165324031 Hartree
4	CR(1)N7 s(100.00%)	1.999998688	-14.312271686 Hartree
5	CR(1)C8 s(100.00%)	1.999994720	-10.197603893 Hartree
6	CR(1)C14 s(100.00%)	1.999996026	-10.192242606 Hartree
7	CR(1)C15 s(100.00%)	1.999996260	-10.183979664 Hartree
8	CR(1)C16 s(100.00%)	1.999996377	-10.186148659 Hartree
9	CR(1)C17 s(100.00%)	1.999996382	-10.185272844 Hartree
10	CR(1)C18 s(100.00%)	1.999996376	-10.186590686 Hartree
11	CR(1)C19 s(100.00%)	1.999996399	-10.184480992 Hartree
12	LP(1)N7 s(18.13%)p4.51(81.80%)d0.00(0.08%)	1.921258836	-0.253283072 Hartree
13	BD(1)C1(C2) 1s(27.10%)p2.69(72.85%)d0.00(0.05%)	1.006668479	-0.061910132 Hartree
14	BD(1)C2(C1) 2s(26.27%)p2.80(73.67%)d0.00(0.06%)	0.987190890	-0.058132640 Hartree
15	BD(1)C1(C14) 1s(28.00%)p2.57(71.94%)d0.00(0.06%)	0.988051345	-0.039714242 Hartree
16	BD(1)C14(C1) 14s(31.84%)p2.14(68.12%)d0.00(0.04%)	1.008120106	-0.045797307 Hartree
17	BD(1)C1(H25) 1s(22.07%)p3.53(77.84%)d0.00(0.09%)	1.227524819	-0.109982187 Hartree
18	BD(1)H25(C1) 25s(100.00%)	0.760868893	0.094242689 Hartree
19	BD(1)C1(H26) 1s(22.80%)p3.38(77.12%)d0.00(0.08%)	1.244014044	-0.109477703 Hartree
20	BD(1)H26(C1) 26s(100.00%)	0.750601199	0.111705874 Hartree
21	BD(1)C2(C3) 2s(27.07%)p2.69(72.88%)d0.00(0.05%)	1.010291058	-0.060470003 Hartree
22	BD(1)C3(C2) 3s(28.44%)p2.51(71.51%)d0.00(0.06%)	0.992818461	-0.050123099 Hartree
23	BD(1)C2(N7) 2s(23.38%)p3.27(76.50%)d0.00(0.12%)	0.809952434	-0.015675914 Hartree
24	BD(1)N7(C2) 7s(30.79%)p2.24(69.11%)d0.00(0.10%)	1.199666463	-0.210448599 Hartree
25	BD(1)C2(H13) 2s(23.35%)p3.28(76.56%)d0.00(0.10%)	1.225539254	-0.109582350 Hartree
26	BD(1)H13(C2) 13s(100.00%)	0.792229427	0.100133308 Hartree
27	BD(1)C3(H4) 3s(23.87%)p3.18(76.04%)d0.00(0.09%)	1.226930098	-0.097875856 Hartree
28	BD(1)H4(C3) 4s(100.00%)	0.767656973	0.108650345 Hartree
29	BD(1)C3(H5) 3s(23.62%)p3.23(76.29%)d0.00(0.08%)	1.233357961	-0.099662434 Hartree
30	BD(1)H5(C3) 5s(100.00%)	0.765999414	0.111656123 Hartree
31	BD(1)C3(H6) 3s(24.04%)p3.16(75.88%)d0.00(0.09%)	1.235525458	-0.097243759 Hartree
32	BD(1)H6(C3) 6s(100.00%)	0.757491180	0.116477343 Hartree
33	BD(1)N7(C8) 7s(29.15%)p2.43(70.74%)d0.00(0.10%)	1.195605735	-0.209882255 Hartree
34	BD(1)C8(N7) 8s(25.20%)p2.96(74.68%)d0.00(0.12%)	0.801930524	-0.015588146 Hartree
35	BD(1)N7(H12) 7s(21.85%)p3.57(78.00%)d0.01(0.15%)	1.372724089	-0.236023730 Hartree
36	BD(1)H12(N7) 12s(100.00%)	0.622884465	0.150517535 Hartree
37	BD(1)C8(H9) 8s(24.62%)p3.06(75.29%)d0.00(0.09%)	1.225128157	-0.108309699 Hartree
38	BD(1)H9(C8) 9s(100.00%)	0.770848618	0.101422479 Hartree
39	BD(1)C8(H10) 8s(24.93%)p3.01(74.98%)d0.00(0.09%)	1.226026109	-0.108378808 Hartree
40	BD(1)H10(C8) 10s(100.00%)	0.778288603	0.103665739 Hartree
41	BD(1)C8(H11) 8s(25.32%)p2.95(74.59%)d0.00(0.09%)	1.217758988	-0.113876032 Hartree
42	BD(1)H11(C8) 11s(100.00%)	0.807914601	0.084317427 Hartree
43	BD(1)C14(C15) 14s(34.28%)p1.92(65.67%)d0.00(0.05%)	1.013773426	0.000756491 Hartree
44	BD(1)C15(C14) 15s(35.70%)p1.80(64.24%)d0.00(0.07%)	0.983695147	0.015980358 Hartree
45	BD(2)C14(C15) 14s(0.01%)p1.00(99.95%)d0.00(0.04%)	0.988914482	-0.088992200 Hartree
46	BD(2)C15(C14) 15s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.006231593	-0.096376154 Hartree
47	BD(1)C14(C19) 14s(33.83%)p1.95(66.12%)d0.00(0.05%)	1.012405332	-0.000251113 Hartree
48	BD(1)C19(C14) 19s(35.63%)p1.80(64.30%)d0.00(0.07%)	0.985664084	0.014013394 Hartree
49	BD(1)C15(C16) 15s(35.56%)p1.81(64.37%)d0.00(0.06%)	1.000620226	0.007286312 Hartree
50	BD(1)C16(C15) 16s(35.49%)p1.82(64.45%)d0.00(0.06%)	0.993476373	0.010668593 Hartree
51	BD(1)C15(H24) 15s(28.67%)p2.49(71.26%)d0.00(0.08%)	1.233002589	-0.106826505 Hartree
52	BD(1)H24(C15) 24s(100.00%)	0.762963758	0.111423471 Hartree
53	BD(1)C16(C17) 16s(35.45%)p1.82(64.49%)d0.00(0.06%)	0.998751256	0.007288910 Hartree
54	BD(1)C17(C16) 17s(35.40%)p1.82(64.54%)d0.00(0.06%)	0.997059333	0.008437419 Hartree
55	BD(2)C16(C17) 16s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.995986731	-0.096180956 Hartree
56	BD(2)C17(C16) 17s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.006074549	-0.096639360 Hartree
57	BD(1)C16(H23) 16s(28.99%)p2.45(70.93%)d0.00(0.08%)	1.233624868	-0.107685675 Hartree
58	BD(1)H23(C16) 23s(100.00%)	0.761881364	0.112296325 Hartree
59	BD(1)C17(C18) 17s(35.32%)p1.83(64.61%)d0.00(0.06%)	0.996741233	0.007688892 Hartree
60	BD(1)C18(C17) 18s(35.41%)p1.82(64.53%)d0.00(0.06%)	0.999094584	0.006182406 Hartree
61	BD(1)C17(H22) 17s(29.21%)p2.42(70.72%)d0.00(0.08%)	1.233469389	-0.107647405 Hartree
62	BD(1)H22(C17) 22s(100.00%)	0.762405047	0.112600813 Hartree
63	BD(1)C18(C19) 18s(35.54%)p1.81(64.40%)d0.00(0.06%)	0.993011184	0.011342908 Hartree
64	BD(1)C19(C18) 19s(35.71%)p1.80(64.23%)d0.00(0.06%)	1.001094571	0.007770814 Hartree
65	BD(2)C18(C19) 18s(0.00%)p1.00(99.96%)d0.00(0.04%)	0.996242778	-0.096451676 Hartree
66	BD(2)C19(C18) 19s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.007613242	-0.096996530 Hartree
67	BD(1)C18(H21) 18s(28.98%)p2.45(70.94%)d0.00(0.08%)	1.233323605	-0.108083513 Hartree
68	BD(1)H21(C18) 21s(100.00%)	0.762322705	0.111552153 Hartree
69	BD(1)C19(H20) 19s(28.58%)p2.50(71.34%)d0.00(0.08%)	1.229786169	-0.107531298 Hartree
70	BD(1)H20(C19) 20s(100.00%)	0.766126507	0.107056497 Hartree
71	RY(1)C1 s(0.37%)p99.99(95.90%)d10.22(3.74%)	0.005873186	1.100338793 Hartree
72	RY(2)C1 s(1.96%)p46.50(91.33%)d3.41(6.71%)	0.002837530	0.829243118 Hartree
73	RY(3)C1 s(28.79%)p1.87(53.82%)d0.60(17.39%)	0.000618851	1.174548964 Hartree
74	RY(4)C1 s(29.67%)p0.51(15.06%)d1.86(55.28%)	0.000452342	1.706075176 Hartree
75	RY(5)C1 s(33.40%)p0.09(2.99%)d1.90(63.61%)	0.000251318	1.926162977 Hartree
76	RY(6)C1 s(2.11%)p11.63(24.54%)d34.78(73.35%)	0.000097580	1.703142902 Hartree
77	RY(7)C1 s(7.74%)p1.43(11.04%)d10.50(81.22%)	0.000050626	2.222404532 Hartree
78	RY(8)C1 s(61.12%)p0.02(1.50%)d0.61(37.38%)	0.000019714	3.256264814 Hartree
79	RY(9)C1 s(0.07%)p31.71(2.08%)d99.99(97.86%)	0.000016257	2.015276343 Hartree
80	RY(10)C1 s(34.80%)p0.06(2.01%)d1.82(63.20%)	0.000004264	2.872257149 Hartree
81	RY(1)C2 s(12.13%)p6.36(77.16%)d0.88(10.71%)	0.003919949	1.180195012 Hartree
82	RY(2)C2 s(5.92%)p13.82(81.74%)d2.09(12.34%)	0.002527383	1.050941255 Hartree
83	RY(3)C2 s(11.66%)p2.45(28.62%)d5.12(59.71%)	0.001254069	1.594900645 Hartree
84	RY(4)C2 s(3.10%)p25.70(79.71%)d5.54(17.19%)	0.001217869	1.019022746 Hartree
85	RY(5)C2 s(10.37%)p0.57(5.94%)d8.07(83.70%)	0.000531748	2.028282259 Hartree
86	RY(6)C2 s(1.19%)p4.61(5.47%)d78.60(93.34%)	0.000297750	2.028914684 Hartree
87	RY(7)C2 s(12.22%)p0.52(6.34%)d6.66(81.43%)	0.000232009	2.314396781 Hartree
88	RY(8)C2 s(38.47%)p0.11(4.28%)d1.49(57.25%)	0.000166347	1.976722409 Hartree
89	RY(9)C2 s(20.34%)p0.49(10.03%)d3.42(69.63%)	0.000102042	2.100299632 Hartree
90	RY(10)C2 s(84.52%)p0.01(1.10%)d0.17(14.38%)	0.000004850	3.828416711 Hartree
91	RY(1)C3 s(0.01%)p99.99(94.51%)d99.99(5.48%)	0.002235667	0.836501178 Hartree
92	RY(2)C3 s(8.89%)p9.24(82.15%)d1.01(8.95%)	0.002050395	0.927168632 Hartree
93	RY(3)C3 s(60.98%)p0.43(25.93%)d0.21(13.09%)	0.000441404	1.334596979 Hartree
94	RY(4)C3 s(18.04%)p3.44(62.05%)d1.10(19.90%)	0.000137939	1.101563666 Hartree
95	RY(5)C3 s(9.63%)p1.58(15.20%)d7.81(75.17%)	0.000064680	1.947476722 Hartree
96	RY(6)C3 s(6.95%)p0.91(6.34%)d12.47(86.71%)	0.000013143	1.907491268 Hartree
97	RY(7)C3 s(3.72%)p1.28(4.75%)d24.61(91.53%)	0.000009076	2.092625212 Hartree
98	RY(8)C3 s(1.32%)p0.78(1.04%)d73.71(97.64%)	0.000006079	1.983900022 Hartree
99	RY(9)C3 s(3.51%)p1.28(4.51%)d26.17(91.98%)	0.000003665	1.989598829 Hartree
100	RY(10)C3 s(86.96%)p0.04(3.81%)d0.11(9.23%)	0.000001405	3.778178184 Hartree
101	RY(1)H4 s(100.00%)	0.000636060	0.710479829 Hartree
102	RY(1)H5 s(100.00%)	0.001756830	0.685935054 Hartree
103	RY(1)H6 s(100.00%)	0.000908165	0.732459523 Hartree
104	RY(1)N7 s(6.11%)p14.84(90.63%)d0.53(3.26%)	0.004747503	0.934728057 Hartree
105	RY(2)N7 s(7.80%)p9.45(73.71%)d2.37(18.49%)	0.001476093	1.363480247 Hartree
106	RY(3)N7 s(0.44%)p99.99(78.23%)d48.75(21.33%)	0.000687086	1.387235952 Hartree
107	RY(4)N7 s(73.10%)p0.16(11.97%)d0.20(14.94%)	0.000361713	1.788522522 Hartree
108	RY(5)N7 s(9.23%)p0.12(1.10%)d9.72(89.68%)	0.000169610	1.993706933 Hartree
109	RY(6)N7 s(14.72%)p0.96(14.07%)d4.84(71.21%)	0.000028266	2.205846109 Hartree
110	RY(7)N7 s(14.22%)p1.35(19.22%)d4.68(66.56%)	0.000017196	2.129233080 Hartree
111	RY(8)N7 s(23.23%)p0.02(0.52%)d3.28(76.25%)	0.000007284	2.308410521 Hartree
112	RY(9)N7 s(25.88%)p0.19(4.80%)d2.68(69.32%)	0.000003437	2.458096551 Hartree
113	RY(10)N7 s(25.35%)p0.24(6.11%)d2.70(68.54%)	0.000000618	2.531523490 Hartree
114	RY(1)C8 s(7.43%)p9.42(69.99%)d3.04(22.58%)	0.002424888	1.118284371 Hartree
115	RY(2)C8 s(2.03%)p12.05(24.46%)d36.22(73.51%)	0.001242300	1.735477517 Hartree
116	RY(3)C8 s(2.31%)p41.21(95.33%)d1.02(2.36%)	0.001077749	0.703002791 Hartree
117	RY(4)C8 s(40.11%)p0.32(12.92%)d1.17(46.97%)	0.000197369	1.604191146 Hartree
118	RY(5)C8 s(0.59%)p99.99(59.01%)d68.95(40.40%)	0.000060705	1.169733906 Hartree
119	RY(6)C8 s(18.96%)p0.65(12.34%)d3.62(68.70%)	0.000009426	1.784286037 Hartree
120	RY(7)C8 s(15.68%)p0.41(6.38%)d4.97(77.94%)	0.000006903	2.025238632 Hartree
121	RY(8)C8 s(25.55%)p0.58(14.85%)d2.33(59.60%)	0.000003402	1.671433635 Hartree
122	RY(9)C8 s(68.77%)p0.03(1.97%)d0.43(29.26%)	0.000000793	3.491993675 Hartree
123	RY(10)C8 s(18.51%)p0.17(3.21%)d4.23(78.28%)	0.000000108	2.331531044 Hartree
124	RY(1)H9 s(100.00%)	0.000757003	0.638001233 Hartree
125	RY(1)H10 s(100.00%)	0.000962858	0.693411376 Hartree
126	RY(1)H11 s(100.00%)	0.002801329	0.673871287 Hartree
127	RY(1)H12 s(100.00%)	0.002421721	0.707905972 Hartree
128	RY(1)H13 s(100.00%)	0.003448642	0.705381673 Hartree
129	RY(1)C14 s(1.26%)p73.18(92.21%)d5.18(6.53%)	0.004939808	1.335595959 Hartree
130	RY(2)C14 s(0.71%)p99.99(94.82%)d6.32(4.47%)	0.003632685	1.070132560 Hartree
131	RY(3)C14 s(4.79%)p18.33(87.86%)d1.53(7.35%)	0.002379045	0.881367766 Hartree
132	RY(4)C14 s(0.50%)p0.76(0.38%)d99.99(99.13%)	0.000661777	1.945885434 Hartree
133	RY(5)C14 s(79.20%)p0.03(2.40%)d0.23(18.41%)	0.000400120	1.360861838 Hartree
134	RY(6)C14 s(2.60%)p1.80(4.67%)d35.70(92.73%)	0.000234297	2.338775073 Hartree
135	RY(7)C14 s(10.27%)p0.98(10.09%)d7.75(79.64%)	0.000118714	1.744771992 Hartree
136	RY(8)C14 s(79.78%)p0.02(1.64%)d0.23(18.58%)	0.000064048	3.900919422 Hartree
137	RY(9)C14 s(20.27%)p0.29(5.98%)d3.64(73.74%)	0.000021571	2.669966621 Hartree
138	RY(10)C14 s(0.67%)p0.14(0.10%)d99.99(99.23%)	0.000007774	2.279034745 Hartree
139	RY(1)C15 s(0.03%)p99.99(92.87%)d99.99(7.09%)	0.004750176	1.280184336 Hartree
140	RY(2)C15 s(0.04%)p99.99(97.38%)d61.62(2.58%)	0.001962491	0.794811122 Hartree
141	RY(3)C15 s(0.21%)p12.32(2.56%)d99.99(97.23%)	0.000618154	1.920664706 Hartree
142	RY(4)C15 s(0.57%)p99.99(89.58%)d17.42(9.85%)	0.000460011	0.750773461 Hartree
143	RY(5)C15 s(84.42%)p0.01(0.90%)d0.17(14.67%)	0.000164931	1.236041490 Hartree
144	RY(6)C15 s(15.49%)p0.13(2.01%)d5.33(82.50%)	0.000090139	2.242759049 Hartree
145	RY(7)C15 s(91.07%)p0.01(0.52%)d0.09(8.41%)	0.000040251	4.004699394 Hartree
146	RY(8)C15 s(1.31%)p4.71(6.17%)d70.71(92.53%)	0.000012935	1.888501348 Hartree
147	RY(9)C15 s(5.30%)p1.27(6.73%)d16.60(87.97%)	0.000006672	2.297246409 Hartree
148	RY(10)C15 s(1.64%)p0.89(1.45%)d59.20(96.91%)	0.000002370	2.265796092 Hartree
149	RY(1)C16 s(0.10%)p99.99(92.71%)d72.46(7.19%)	0.004700797	1.271732188 Hartree
150	RY(2)C16 s(0.24%)p99.99(98.70%)d4.33(1.06%)	0.002443240	0.722393200 Hartree
151	RY(3)C16 s(0.04%)p0.67(0.02%)d99.99(99.94%)	0.000651275	1.955670537 Hartree
152	RY(4)C16 s(0.07%)p99.99(89.84%)d99.99(10.09%)	0.000416192	0.716512124 Hartree
153	RY(5)C16 s(97.52%)p0.00(0.24%)d0.02(2.23%)	0.000146773	1.026194077 Hartree
154	RY(6)C16 s(1.05%)p1.12(1.17%)d93.24(97.78%)	0.000116225	2.346651628 Hartree
155	RY(7)C16 s(98.36%)p0.00(0.02%)d0.02(1.62%)	0.000043538	4.230806163 Hartree
156	RY(8)C16 s(0.35%)p20.79(7.29%)d99.99(92.36%)	0.000003165	2.177158892 Hartree
157	RY(9)C16 s(0.03%)p99.99(10.12%)d99.99(89.86%)	0.000000863	1.723958916 Hartree
158	RY(10)C16 s(2.31%)p0.03(0.06%)d42.26(97.63%)	0.000000532	2.326830565 Hartree
159	RY(1)C17 s(0.17%)p99.99(92.23%)d44.86(7.60%)	0.004532450	1.275925360 Hartree
160	RY(2)C17 s(0.00%)p1.00(98.87%)d0.01(1.13%)	0.002204759	0.717516835 Hartree
161	RY(3)C17 s(0.00%)p1.00(2.50%)d38.99(97.50%)	0.000621799	1.917139053 Hartree
162	RY(4)C17 s(0.01%)p1.00(88.15%)d0.13(11.84%)	0.000476025	0.742754281 Hartree
163	RY(5)C17 s(98.11%)p0.00(0.07%)d0.02(1.81%)	0.000116430	1.010093754 Hartree
164	RY(6)C17 s(0.12%)p10.18(1.19%)d99.99(98.69%)	0.000115124	2.357865049 Hartree
165	RY(7)C17 s(98.73%)p0.00(0.01%)d0.01(1.26%)	0.000040139	4.231229492 Hartree
166	RY(8)C17 s(0.24%)p31.87(7.59%)d99.99(92.17%)	0.000002968	2.154630808 Hartree
167	RY(9)C17 s(0.21%)p40.10(8.38%)d99.99(91.41%)	0.000000282	1.799992082 Hartree
168	RY(10)C17 s(2.48%)p0.47(1.18%)d38.88(96.35%)	0.000000164	2.261908738 Hartree
169	RY(1)C18 s(0.09%)p99.99(92.72%)d82.35(7.19%)	0.004703842	1.270751867 Hartree
170	RY(2)C18 s(0.37%)p99.99(98.56%)d2.86(1.07%)	0.002458938	0.722621453 Hartree
171	RY(3)C18 s(0.05%)p84.04(4.13%)d99.99(95.82%)	0.000669603	1.899143214 Hartree
172	RY(4)C18 s(0.28%)p99.99(85.62%)d50.67(14.11%)	0.000409196	0.772324637 Hartree
173	RY(5)C18 s(97.04%)p0.01(0.49%)d0.03(2.47%)	0.000158787	1.038854018 Hartree
174	RY(6)C18 s(1.16%)p1.06(1.22%)d84.26(97.62%)	0.000116036	2.343734175 Hartree
175	RY(7)C18 s(98.10%)p0.00(0.03%)d0.02(1.87%)	0.000043280	4.222816428 Hartree
176	RY(8)C18 s(0.35%)p20.45(7.20%)d99.99(92.45%)	0.000003158	2.169365489 Hartree
177	RY(9)C18 s(0.11%)p90.44(9.88%)d99.99(90.01%)	0.000000637	1.730323488 Hartree
178	RY(10)C18 s(2.51%)p0.13(0.33%)d38.64(97.15%)	0.000000360	2.327855599 Hartree
179	RY(1)C19 s(0.02%)p99.99(92.93%)d99.99(7.05%)	0.004679316	1.278787762 Hartree
180	RY(2)C19 s(0.35%)p99.99(96.87%)d8.03(2.79%)	0.002070999	0.804712996 Hartree
181	RY(3)C19 s(0.48%)p3.18(1.52%)d99.99(98.00%)	0.000607483	1.931112382 Hartree
182	RY(4)C19 s(1.33%)p67.77(90.03%)d6.51(8.65%)	0.000513794	0.726349222 Hartree
183	RY(5)C19 s(88.07%)p0.02(1.90%)d0.11(10.04%)	0.000175780	1.164411239 Hartree
184	RY(6)C19 s(12.09%)p0.17(2.04%)d7.10(85.87%)	0.000089390	2.367599376 Hartree
185	RY(7)C19 s(89.48%)p0.01(0.73%)d0.11(9.80%)	0.000037082	3.919830302 Hartree
186	RY(8)C19 s(2.10%)p3.16(6.66%)d43.35(91.24%)	0.000012521	1.896853183 Hartree
187	RY(9)C19 s(4.98%)p1.48(7.40%)d17.58(87.61%)	0.000005992	2.238958043 Hartree
188	RY(10)C19 s(1.17%)p0.09(0.11%)d84.19(98.72%)	0.000001273	2.330025090 Hartree
189	RY(1)H20 s(100.00%)	0.001084410	0.600145444 Hartree
190	RY(1)H21 s(100.00%)	0.000863030	0.579044345 Hartree
191	RY(1)H22 s(100.00%)	0.000816021	0.578946366 Hartree
192	RY(1)H23 s(100.00%)	0.000856903	0.579503298 Hartree
193	RY(1)H24 s(100.00%)	0.001007558	0.598954319 Hartree
194	RY(1)H25 s(100.00%)	0.001517671	0.696415619 Hartree
195	RY(1)H26 s(100.00%)	0.002065440	0.692585621 Hartree

Natural Bond Orbitals

Display Range		- / 195
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	669	1.999994006	-10.183886038 Hartree
2	CR(1)C2	670	1.999994004	-10.210421645 Hartree
3	CR(1)C3	671	1.999994551	-10.165324031 Hartree
4	CR(1)N7	672	1.999998688	-14.312271686 Hartree
5	CR(1)C8	673	1.999994720	-10.197603893 Hartree
6	CR(1)C14	674	1.999996026	-10.192242606 Hartree
7	CR(1)C15	675	1.999996260	-10.183979664 Hartree
8	CR(1)C16	676	1.999996377	-10.186148659 Hartree
9	CR(1)C17	677	1.999996382	-10.185272844 Hartree
10	CR(1)C18	678	1.999996376	-10.186590686 Hartree
11	CR(1)C19	679	1.999996399	-10.184480992 Hartree
12	LP(1)N7	680	1.921258836	-0.253283072 Hartree
13	BD(1)C1-C2	681, 682	1.969155186	-0.500695644 Hartree
14	BD(1)C1-C14	683, 684	1.977390531	-0.522501467 Hartree
15	BD(1)C1-H25	685, 686	1.975277815	-0.457665989 Hartree
16	BD(1)C1-H26	687, 688	1.981760626	-0.454766752 Hartree
17	BD(1)C2-C3	689, 690	1.982958648	-0.504608980 Hartree
18	BD(1)C2-N7	691, 692	1.985199784	-0.599971463 Hartree
19	BD(1)C2-H13	693, 694	1.978799587	-0.453485470 Hartree
20	BD(1)C3-H4	695, 696	1.988758306	-0.455147953 Hartree
21	BD(1)C3-H5	697, 698	1.990222870	-0.450316842 Hartree
22	BD(1)C3-H6	699, 700	1.987209064	-0.453016332 Hartree
23	BD(1)N7-C8	701, 702	1.991709540	-0.602767915 Hartree
24	BD(1)N7-H12	703, 704	1.981153962	-0.550280059 Hartree
25	BD(1)C8-H9	705, 706	1.990293320	-0.469164734 Hartree
26	BD(1)C8-H10	707, 708	1.991194843	-0.467053507 Hartree
27	BD(1)C8-H11	709, 710	1.997131431	-0.466615802 Hartree
28	BD(1)C14-C15	711, 712	1.976168073	-0.572558644 Hartree
29	BD(2)C14-C15	713, 714	1.653283340	-0.233555130 Hartree
30	BD(1)C14-C19	715, 716	1.975833981	-0.571598338 Hartree
31	BD(1)C15-C16	717, 718	1.980377372	-0.574306389 Hartree
32	BD(1)C15-H24	719, 720	1.982964553	-0.475338398 Hartree
33	BD(1)C16-C17	721, 722	1.981236975	-0.575655499 Hartree
34	BD(2)C16-C17	723, 724	1.668708623	-0.236934557 Hartree
35	BD(1)C16-H23	725, 726	1.983507032	-0.478268013 Hartree
36	BD(1)C17-C18	727, 728	1.981183921	-0.575188578 Hartree
37	BD(1)C17-H22	729, 730	1.983725139	-0.478788053 Hartree
38	BD(1)C18-C19	731, 732	1.980442144	-0.575482375 Hartree
39	BD(2)C18-C19	733, 734	1.675491660	-0.237689016 Hartree
40	BD(1)C18-H21	735, 736	1.983612012	-0.478748135 Hartree
41	BD(1)C19-H20	737, 738	1.982940114	-0.476922445 Hartree
42	BD*(1)C1-C2		0.024704183	0.380652872 Hartree
43	BD*(1)C1-C14		0.018780920	0.436989918 Hartree
44	BD*(1)C1-H25		0.013115897	0.441926491 Hartree
45	BD*(1)C1-H26		0.012854617	0.456994922 Hartree
46	BD*(1)C2-C3		0.020150871	0.394015878 Hartree
47	BD*(1)C2-N7		0.024419113	0.373846951 Hartree
48	BD*(1)C2-H13		0.038969094	0.444036428 Hartree
49	BD*(1)C3-H4		0.005828765	0.465922442 Hartree
50	BD*(1)C3-H5		0.009134505	0.462310530 Hartree
51	BD*(1)C3-H6		0.005807574	0.472249916 Hartree
52	BD*(1)N7-C8		0.005826718	0.377297514 Hartree
53	BD*(1)N7-H12		0.014454592	0.464773863 Hartree
54	BD*(1)C8-H9		0.005683455	0.462277514 Hartree
55	BD*(1)C8-H10		0.013119869	0.462340438 Hartree
56	BD*(1)C8-H11		0.028542158	0.437057196 Hartree
57	BD*(1)C14-C15		0.021300500	0.589295493 Hartree
58	BD*(2)C14-C15		0.341862735	0.048186776 Hartree
59	BD*(1)C14-C19		0.022235435	0.585360619 Hartree
60	BD*(1)C15-C16		0.013719226	0.592261293 Hartree
61	BD*(1)C15-H24		0.013001794	0.479935363 Hartree
62	BD*(1)C16-C17		0.014573615	0.591381828 Hartree
63	BD*(2)C16-C17		0.333352656	0.044114241 Hartree
64	BD*(1)C16-H23		0.011999200	0.482878662 Hartree
65	BD*(1)C17-C18		0.014651896	0.589059876 Hartree
66	BD*(1)C17-H22		0.012149296	0.483741462 Hartree
67	BD*(1)C18-C19		0.013663611	0.594596097 Hartree
68	BD*(2)C18-C19		0.328364359	0.044240810 Hartree
69	BD*(1)C18-H21		0.012034298	0.482216775 Hartree
70	BD*(1)C19-H20		0.012972562	0.476447644 Hartree
71	RY(1)C1	739	0.005873186	1.100338793 Hartree
72	RY(2)C1	740	0.002837530	0.829243118 Hartree
73	RY(3)C1	741	0.000618851	1.174548964 Hartree
74	RY(4)C1	742	0.000452342	1.706075176 Hartree
75	RY(5)C1	743	0.000251318	1.926162977 Hartree
76	RY(6)C1	744	0.000097580	1.703142902 Hartree
77	RY(7)C1	745	0.000050626	2.222404532 Hartree
78	RY(8)C1	746	0.000019714	3.256264814 Hartree
79	RY(9)C1	747	0.000016257	2.015276343 Hartree
80	RY(10)C1	748	0.000004264	2.872257149 Hartree
81	RY(1)C2	749	0.003919949	1.180195012 Hartree
82	RY(2)C2	750	0.002527383	1.050941255 Hartree
83	RY(3)C2	751	0.001254069	1.594900645 Hartree
84	RY(4)C2	752	0.001217869	1.019022746 Hartree
85	RY(5)C2	753	0.000531748	2.028282259 Hartree
86	RY(6)C2	754	0.000297750	2.028914684 Hartree
87	RY(7)C2	755	0.000232009	2.314396781 Hartree
88	RY(8)C2	756	0.000166347	1.976722409 Hartree
89	RY(9)C2	757	0.000102042	2.100299632 Hartree
90	RY(10)C2	758	0.000004850	3.828416711 Hartree
91	RY(1)C3	759	0.002235667	0.836501178 Hartree
92	RY(2)C3	760	0.002050395	0.927168632 Hartree
93	RY(3)C3	761	0.000441404	1.334596979 Hartree
94	RY(4)C3	762	0.000137939	1.101563666 Hartree
95	RY(5)C3	763	0.000064680	1.947476722 Hartree
96	RY(6)C3	764	0.000013143	1.907491268 Hartree
97	RY(7)C3	765	0.000009076	2.092625212 Hartree
98	RY(8)C3	766	0.000006079	1.983900022 Hartree
99	RY(9)C3	767	0.000003665	1.989598829 Hartree
100	RY(10)C3	768	0.000001405	3.778178184 Hartree
101	RY(1)H4	769	0.000636060	0.710479829 Hartree
102	RY(1)H5	770	0.001756830	0.685935054 Hartree
103	RY(1)H6	771	0.000908165	0.732459523 Hartree
104	RY(1)N7	772	0.004747503	0.934728057 Hartree
105	RY(2)N7	773	0.001476093	1.363480247 Hartree
106	RY(3)N7	774	0.000687086	1.387235952 Hartree
107	RY(4)N7	775	0.000361713	1.788522522 Hartree
108	RY(5)N7	776	0.000169610	1.993706933 Hartree
109	RY(6)N7	777	0.000028266	2.205846109 Hartree
110	RY(7)N7	778	0.000017196	2.129233080 Hartree
111	RY(8)N7	779	0.000007284	2.308410521 Hartree
112	RY(9)N7	780	0.000003437	2.458096551 Hartree
113	RY(10)N7	781	0.000000618	2.531523490 Hartree
114	RY(1)C8	782	0.002424888	1.118284371 Hartree
115	RY(2)C8	783	0.001242300	1.735477517 Hartree
116	RY(3)C8	784	0.001077749	0.703002791 Hartree
117	RY(4)C8	785	0.000197369	1.604191146 Hartree
118	RY(5)C8	786	0.000060705	1.169733906 Hartree
119	RY(6)C8	787	0.000009426	1.784286037 Hartree
120	RY(7)C8	788	0.000006903	2.025238632 Hartree
121	RY(8)C8	789	0.000003402	1.671433635 Hartree
122	RY(9)C8	790	0.000000793	3.491993675 Hartree
123	RY(10)C8	791	0.000000108	2.331531044 Hartree
124	RY(1)H9	792	0.000757003	0.638001233 Hartree
125	RY(1)H10	793	0.000962858	0.693411376 Hartree
126	RY(1)H11	794	0.002801329	0.673871287 Hartree
127	RY(1)H12	795	0.002421721	0.707905972 Hartree
128	RY(1)H13	796	0.003448642	0.705381673 Hartree
129	RY(1)C14	797	0.004939808	1.335595959 Hartree
130	RY(2)C14	798	0.003632685	1.070132560 Hartree
131	RY(3)C14	799	0.002379045	0.881367766 Hartree
132	RY(4)C14	800	0.000661777	1.945885434 Hartree
133	RY(5)C14	801	0.000400120	1.360861838 Hartree
134	RY(6)C14	802	0.000234297	2.338775073 Hartree
135	RY(7)C14	803	0.000118714	1.744771992 Hartree
136	RY(8)C14	804	0.000064048	3.900919422 Hartree
137	RY(9)C14	805	0.000021571	2.669966621 Hartree
138	RY(10)C14	806	0.000007774	2.279034745 Hartree
139	RY(1)C15	807	0.004750176	1.280184336 Hartree
140	RY(2)C15	808	0.001962491	0.794811122 Hartree
141	RY(3)C15	809	0.000618154	1.920664706 Hartree
142	RY(4)C15	810	0.000460011	0.750773461 Hartree
143	RY(5)C15	811	0.000164931	1.236041490 Hartree
144	RY(6)C15	812	0.000090139	2.242759049 Hartree
145	RY(7)C15	813	0.000040251	4.004699394 Hartree
146	RY(8)C15	814	0.000012935	1.888501348 Hartree
147	RY(9)C15	815	0.000006672	2.297246409 Hartree
148	RY(10)C15	816	0.000002370	2.265796092 Hartree
149	RY(1)C16	817	0.004700797	1.271732188 Hartree
150	RY(2)C16	818	0.002443240	0.722393200 Hartree
151	RY(3)C16	819	0.000651275	1.955670537 Hartree
152	RY(4)C16	820	0.000416192	0.716512124 Hartree
153	RY(5)C16	821	0.000146773	1.026194077 Hartree
154	RY(6)C16	822	0.000116225	2.346651628 Hartree
155	RY(7)C16	823	0.000043538	4.230806163 Hartree
156	RY(8)C16	824	0.000003165	2.177158892 Hartree
157	RY(9)C16	825	0.000000863	1.723958916 Hartree
158	RY(10)C16	826	0.000000532	2.326830565 Hartree
159	RY(1)C17	827	0.004532450	1.275925360 Hartree
160	RY(2)C17	828	0.002204759	0.717516835 Hartree
161	RY(3)C17	829	0.000621799	1.917139053 Hartree
162	RY(4)C17	830	0.000476025	0.742754281 Hartree
163	RY(5)C17	831	0.000116430	1.010093754 Hartree
164	RY(6)C17	832	0.000115124	2.357865049 Hartree
165	RY(7)C17	833	0.000040139	4.231229492 Hartree
166	RY(8)C17	834	0.000002968	2.154630808 Hartree
167	RY(9)C17	835	0.000000282	1.799992082 Hartree
168	RY(10)C17	836	0.000000164	2.261908738 Hartree
169	RY(1)C18	837	0.004703842	1.270751867 Hartree
170	RY(2)C18	838	0.002458938	0.722621453 Hartree
171	RY(3)C18	839	0.000669603	1.899143214 Hartree
172	RY(4)C18	840	0.000409196	0.772324637 Hartree
173	RY(5)C18	841	0.000158787	1.038854018 Hartree
174	RY(6)C18	842	0.000116036	2.343734175 Hartree
175	RY(7)C18	843	0.000043280	4.222816428 Hartree
176	RY(8)C18	844	0.000003158	2.169365489 Hartree
177	RY(9)C18	845	0.000000637	1.730323488 Hartree
178	RY(10)C18	846	0.000000360	2.327855599 Hartree
179	RY(1)C19	847	0.004679316	1.278787762 Hartree
180	RY(2)C19	848	0.002070999	0.804712996 Hartree
181	RY(3)C19	849	0.000607483	1.931112382 Hartree
182	RY(4)C19	850	0.000513794	0.726349222 Hartree
183	RY(5)C19	851	0.000175780	1.164411239 Hartree
184	RY(6)C19	852	0.000089390	2.367599376 Hartree
185	RY(7)C19	853	0.000037082	3.919830302 Hartree
186	RY(8)C19	854	0.000012521	1.896853183 Hartree
187	RY(9)C19	855	0.000005992	2.238958043 Hartree
188	RY(10)C19	856	0.000001273	2.330025090 Hartree
189	RY(1)H20	857	0.001084410	0.600145444 Hartree
190	RY(1)H21	858	0.000863030	0.579044345 Hartree
191	RY(1)H22	859	0.000816021	0.578946366 Hartree
192	RY(1)H23	860	0.000856903	0.579503298 Hartree
193	RY(1)H24	861	0.001007558	0.598954319 Hartree
194	RY(1)H25	862	0.001517671	0.696415619 Hartree
195	RY(1)H26	863	0.002065440	0.692585621 Hartree

Quote

Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa