WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C₉H₁₀NO₂(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-553.726163549 Hartree
Dipole Moment	12.5523 Debye
Server	default (2753783)
CPU time	141.3 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.5230839	0.08416101982
b	0.4354951	0.01452655290
c	0.3731425	0.01244669404

Molecular Orbitals

Display Range		- / 200
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.35040 Hartree
2	-	2	-19.31383 Hartree
3	-	2	-14.70072 Hartree
4	-	2	-10.49863 Hartree
5	-	2	-10.45325 Hartree
6	-	2	-10.42648 Hartree
7	-	2	-10.41157 Hartree
8	-	2	-10.41004 Hartree
9	-	2	-10.40047 Hartree
10	-	2	-10.39810 Hartree
11	-	2	-10.38691 Hartree
12	-	2	-10.38667 Hartree
13	-	2	-1.29576 Hartree
14	-	2	-1.08648 Hartree
15	-	2	-1.05947 Hartree
16	-	2	-1.01101 Hartree
17	-	2	-0.95573 Hartree
18	-	2	-0.94351 Hartree
19	-	2	-0.90171 Hartree
20	-	2	-0.87100 Hartree
21	-	2	-0.80549 Hartree
22	-	2	-0.79115 Hartree
23	-	2	-0.74456 Hartree
24	-	2	-0.69969 Hartree
25	-	2	-0.66602 Hartree
26	-	2	-0.66258 Hartree
27	-	2	-0.64357 Hartree
28	-	2	-0.63789 Hartree
29	-	2	-0.62427 Hartree
30	-	2	-0.62408 Hartree
31	-	2	-0.61683 Hartree
32	-	2	-0.59485 Hartree
33	-	2	-0.59364 Hartree
34	-	2	-0.59174 Hartree
35	-	2	-0.57089 Hartree
36	-	2	-0.55649 Hartree
37	-	2	-0.55386 Hartree
38	-	2	-0.53470 Hartree
39	-	2	-0.46910 Hartree
40	-	2	-0.44576 Hartree
41	-	2	-0.44394 Hartree
42	-	2	-0.41476 Hartree
43	-	2	-0.40573 Hartree
44	-	0	-0.32500 Hartree
45	-	0	-0.25067 Hartree
46	-	0	-0.20384 Hartree
47	-	0	-0.16498 Hartree
48	-	0	-0.11350 Hartree
49	-	0	-0.08168 Hartree
50	-	0	-0.05686 Hartree
51	-	0	-0.05514 Hartree
52	-	0	-0.04252 Hartree
53	-	0	-0.03653 Hartree
54	-	0	-0.02449 Hartree
55	-	0	-0.01298 Hartree
56	-	0	-0.00145 Hartree
57	-	0	0.00674 Hartree
58	-	0	0.01753 Hartree
59	-	0	0.02053 Hartree
60	-	0	0.03489 Hartree
61	-	0	0.04428 Hartree
62	-	0	0.05994 Hartree
63	-	0	0.08049 Hartree
64	-	0	0.11200 Hartree
65	-	0	0.15061 Hartree
66	-	0	0.15458 Hartree
67	-	0	0.18230 Hartree
68	-	0	0.18913 Hartree
69	-	0	0.29171 Hartree
70	-	0	0.30819 Hartree
71	-	0	0.30991 Hartree
72	-	0	0.32541 Hartree
73	-	0	0.34674 Hartree
74	-	0	0.34827 Hartree
75	-	0	0.35012 Hartree
76	-	0	0.35352 Hartree
77	-	0	0.35908 Hartree
78	-	0	0.38407 Hartree
79	-	0	0.40297 Hartree
80	-	0	0.40666 Hartree
81	-	0	0.42795 Hartree
82	-	0	0.43718 Hartree
83	-	0	0.44064 Hartree
84	-	0	0.44403 Hartree
85	-	0	0.49523 Hartree
86	-	0	0.50285 Hartree
87	-	0	0.50898 Hartree
88	-	0	0.52990 Hartree
89	-	0	0.55262 Hartree
90	-	0	0.56739 Hartree
91	-	0	0.58027 Hartree
92	-	0	0.58966 Hartree
93	-	0	0.63038 Hartree
94	-	0	0.63162 Hartree
95	-	0	0.64880 Hartree
96	-	0	0.66748 Hartree
97	-	0	0.68759 Hartree
98	-	0	0.69064 Hartree
99	-	0	0.70246 Hartree
100	-	0	0.72323 Hartree
101	-	0	0.73719 Hartree
102	-	0	0.74461 Hartree
103	-	0	0.75561 Hartree
104	-	0	0.76740 Hartree
105	-	0	0.77834 Hartree
106	-	0	0.80991 Hartree
107	-	0	0.81028 Hartree
108	-	0	0.81171 Hartree
109	-	0	0.82023 Hartree
110	-	0	0.83220 Hartree
111	-	0	0.84500 Hartree
112	-	0	0.86627 Hartree
113	-	0	0.90269 Hartree
114	-	0	0.91746 Hartree
115	-	0	0.94898 Hartree
116	-	0	0.97898 Hartree
117	-	0	0.98289 Hartree
118	-	0	1.00607 Hartree
119	-	0	1.04494 Hartree
120	-	0	1.09761 Hartree
121	-	0	1.12488 Hartree
122	-	0	1.14190 Hartree
123	-	0	1.14440 Hartree
124	-	0	1.16734 Hartree
125	-	0	1.18469 Hartree
126	-	0	1.21156 Hartree
127	-	0	1.24383 Hartree
128	-	0	1.24565 Hartree
129	-	0	1.24608 Hartree
130	-	0	1.25881 Hartree
131	-	0	1.28267 Hartree
132	-	0	1.29965 Hartree
133	-	0	1.30579 Hartree
134	-	0	1.33591 Hartree
135	-	0	1.43465 Hartree
136	-	0	1.48352 Hartree
137	-	0	1.50021 Hartree
138	-	0	1.55672 Hartree
139	-	0	1.55903 Hartree
140	-	0	1.56734 Hartree
141	-	0	1.58567 Hartree
142	-	0	1.61192 Hartree
143	-	0	1.61692 Hartree
144	-	0	1.64391 Hartree
145	-	0	1.69054 Hartree
146	-	0	1.69445 Hartree
147	-	0	1.71716 Hartree
148	-	0	1.72746 Hartree
149	-	0	1.74824 Hartree
150	-	0	1.76975 Hartree
151	-	0	1.79731 Hartree
152	-	0	1.81160 Hartree
153	-	0	1.81628 Hartree
154	-	0	1.83204 Hartree
155	-	0	1.85952 Hartree
156	-	0	1.86634 Hartree
157	-	0	1.90684 Hartree
158	-	0	1.91989 Hartree
159	-	0	1.95517 Hartree
160	-	0	1.98045 Hartree
161	-	0	1.98138 Hartree
162	-	0	2.02521 Hartree
163	-	0	2.04964 Hartree
164	-	0	2.07232 Hartree
165	-	0	2.09800 Hartree
166	-	0	2.13470 Hartree
167	-	0	2.14304 Hartree
168	-	0	2.15960 Hartree
169	-	0	2.16723 Hartree
170	-	0	2.19372 Hartree
171	-	0	2.23496 Hartree
172	-	0	2.24626 Hartree
173	-	0	2.33358 Hartree
174	-	0	2.34607 Hartree
175	-	0	2.35314 Hartree
176	-	0	2.42987 Hartree
177	-	0	2.43622 Hartree
178	-	0	2.44155 Hartree
179	-	0	2.45769 Hartree
180	-	0	2.55457 Hartree
181	-	0	2.63795 Hartree
182	-	0	2.64845 Hartree
183	-	0	2.66032 Hartree
184	-	0	2.72045 Hartree
185	-	0	2.76436 Hartree
186	-	0	2.82063 Hartree
187	-	0	2.94908 Hartree
188	-	0	3.13341 Hartree
189	-	0	3.41563 Hartree
190	-	0	3.64569 Hartree
191	-	0	3.72267 Hartree
192	-	0	3.80069 Hartree
193	-	0	3.88838 Hartree
194	-	0	3.90768 Hartree
195	-	0	3.96762 Hartree
196	-	0	4.09285 Hartree
197	-	0	4.10933 Hartree
198	-	0	4.12783 Hartree
199	-	0	4.25661 Hartree
200	-	0	4.49179 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.73612
2	C	0.40817
3	C	-0.73602
4	H	0.25687
5	H	0.30439
6	H	0.30439
7	C	-0.13508
8	C	-0.13032
9	C	-0.19108
10	C	0.17420
11	C	-0.20228
12	C	-0.12790
13	H	0.26416
14	H	0.30071
15	N	0.38235
16	O	-0.24171
17	O	-0.33208
18	H	0.30691
19	H	0.26411
20	H	0.25746
21	H	0.30443
22	H	0.30443

Natural Atomic Orbitals

Display Range		- / 200
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999305351	-10.255088783 Hartree
2	C1 Val(2S)	1.125167751	-0.474455050 Hartree
3	C1 Ryd(3S)	0.000308994	1.103620389 Hartree
4	C1 Ryd(4S)	0.000009228	4.038635456 Hartree
5	C1 Val(2p)	1.103606783	-0.282139906 Hartree
6	C1 Ryd(3p)	0.002046897	0.403026411 Hartree
7	C1 Val(2p)	1.228051540	-0.290124926 Hartree
8	C1 Ryd(3p)	0.002325478	0.434576857 Hartree
9	C1 Val(2p)	1.272057897	-0.294764684 Hartree
10	C1 Ryd(3p)	0.000160308	0.446261345 Hartree
11	C1 Ryd(3d)	0.000966175	2.047016755 Hartree
12	C1 Ryd(3d)	0.000095267	1.559310895 Hartree
13	C1 Ryd(3d)	0.000884414	1.987328543 Hartree
14	C1 Ryd(3d)	0.000342339	1.808188021 Hartree
15	C1 Ryd(3d)	0.000790077	1.930498945 Hartree
16	C2 Cor(1S)	1.999274445	-10.373149514 Hartree
17	C2 Val(2S)	1.011540115	-0.486430071 Hartree
18	C2 Ryd(3S)	0.000467161	0.861840880 Hartree
19	C2 Ryd(4S)	0.000006438	3.915015110 Hartree
20	C2 Val(2p)	1.047684479	-0.288601248 Hartree
21	C2 Ryd(3p)	0.004538129	0.845787471 Hartree
22	C2 Val(2p)	1.018522795	-0.278048681 Hartree
23	C2 Ryd(3p)	0.001499609	0.606835047 Hartree
24	C2 Val(2p)	0.503889128	-0.330464122 Hartree
25	C2 Ryd(3p)	0.000930774	0.450269238 Hartree
26	C2 Ryd(3d)	0.000922671	2.080793970 Hartree
27	C2 Ryd(3d)	0.000418311	1.623858543 Hartree
28	C2 Ryd(3d)	0.000702686	1.610858943 Hartree
29	C2 Ryd(3d)	0.001093500	2.047692241 Hartree
30	C2 Ryd(3d)	0.000341302	1.968078709 Hartree
31	C3 Cor(1S)	1.999305505	-10.255324884 Hartree
32	C3 Val(2S)	1.125105214	-0.474656457 Hartree
33	C3 Ryd(3S)	0.000307902	1.103415175 Hartree
34	C3 Ryd(4S)	0.000009219	4.038344222 Hartree
35	C3 Val(2p)	1.103541217	-0.282364669 Hartree
36	C3 Ryd(3p)	0.002042260	0.402762488 Hartree
37	C3 Val(2p)	1.227951481	-0.290352570 Hartree
38	C3 Ryd(3p)	0.002321343	0.434340814 Hartree
39	C3 Val(2p)	1.272199508	-0.295009895 Hartree
40	C3 Ryd(3p)	0.000156992	0.445951279 Hartree
41	C3 Ryd(3d)	0.000966730	2.046874588 Hartree
42	C3 Ryd(3d)	0.000095025	1.559089686 Hartree
43	C3 Ryd(3d)	0.000884647	1.987092972 Hartree
44	C3 Ryd(3d)	0.000342126	1.807973264 Hartree
45	C3 Ryd(3d)	0.000790484	1.930236612 Hartree
46	H4 Val(1S)	0.742560988	-0.084542166 Hartree
47	H4 Ryd(2S)	0.000572619	0.581817813 Hartree
48	H5 Val(1S)	0.695079846	-0.079369154 Hartree
49	H5 Ryd(2S)	0.000525325	0.470414815 Hartree
50	H6 Val(1S)	0.695079846	-0.079369154 Hartree
51	H6 Ryd(2S)	0.000525325	0.470414815 Hartree
52	C7 Cor(1S)	1.998955003	-10.282374197 Hartree
53	C7 Val(2S)	0.912889065	-0.383489077 Hartree
54	C7 Ryd(3S)	0.000453194	0.808379672 Hartree
55	C7 Ryd(4S)	0.000051875	4.018823410 Hartree
56	C7 Val(2p)	1.108955218	-0.273600751 Hartree
57	C7 Ryd(3p)	0.005655510	0.907571253 Hartree
58	C7 Val(2p)	1.062615821	-0.279896095 Hartree
59	C7 Ryd(3p)	0.004330735	0.957308181 Hartree
60	C7 Val(2p)	1.038211696	-0.318850286 Hartree
61	C7 Ryd(3p)	0.000182997	0.494088193 Hartree
62	C7 Ryd(3d)	0.000746842	2.268281466 Hartree
63	C7 Ryd(3d)	0.000673413	1.700661415 Hartree
64	C7 Ryd(3d)	0.000154887	1.658502345 Hartree
65	C7 Ryd(3d)	0.000836360	2.182957474 Hartree
66	C7 Ryd(3d)	0.000371124	2.093768753 Hartree
67	C8 Cor(1S)	1.999067989	-10.266667614 Hartree
68	C8 Val(2S)	0.975147918	-0.385548732 Hartree
69	C8 Ryd(3S)	0.000524505	0.971386358 Hartree
70	C8 Ryd(4S)	0.000041564	3.896689100 Hartree
71	C8 Val(2p)	1.156340251	-0.249514923 Hartree
72	C8 Ryd(3p)	0.004528722	0.858548218 Hartree
73	C8 Val(2p)	1.087548646	-0.247667035 Hartree
74	C8 Ryd(3p)	0.003862659	0.683970082 Hartree
75	C8 Val(2p)	0.899987467	-0.304161699 Hartree
76	C8 Ryd(3p)	0.000460562	0.442098912 Hartree
77	C8 Ryd(3d)	0.000893826	2.152442032 Hartree
78	C8 Ryd(3d)	0.000316659	1.631830605 Hartree
79	C8 Ryd(3d)	0.000495300	1.682244297 Hartree
80	C8 Ryd(3d)	0.000645513	2.212394749 Hartree
81	C8 Ryd(3d)	0.000455220	2.098842396 Hartree
82	C9 Cor(1S)	1.999062829	-10.257471077 Hartree
83	C9 Val(2S)	0.991146356	-0.385828598 Hartree
84	C9 Ryd(3S)	0.000804825	0.973346981 Hartree
85	C9 Ryd(4S)	0.000032188	3.908465794 Hartree
86	C9 Val(2p)	1.183283390	-0.251850084 Hartree
87	C9 Ryd(3p)	0.005523398	0.834173669 Hartree
88	C9 Val(2p)	1.082466565	-0.236426832 Hartree
89	C9 Ryd(3p)	0.005058986	0.672845574 Hartree
90	C9 Val(2p)	0.920591140	-0.293229109 Hartree
91	C9 Ryd(3p)	0.000390253	0.451246494 Hartree
92	C9 Ryd(3d)	0.000835144	2.173299146 Hartree
93	C9 Ryd(3d)	0.000430399	1.640775597 Hartree
94	C9 Ryd(3d)	0.000393358	1.694221818 Hartree
95	C9 Ryd(3d)	0.000609542	2.203963498 Hartree
96	C9 Ryd(3d)	0.000453113	2.106697255 Hartree
97	C10 Cor(1S)	1.998760838	-10.322852368 Hartree
98	C10 Val(2S)	0.913797923	-0.390401502 Hartree
99	C10 Ryd(3S)	0.000909696	0.803292001 Hartree
100	C10 Ryd(4S)	0.000052006	3.968761017 Hartree
101	C10 Val(2p)	1.089816381	-0.256935727 Hartree
102	C10 Ryd(3p)	0.006920175	0.865581069 Hartree
103	C10 Val(2p)	0.861786851	-0.254095874 Hartree
104	C10 Ryd(3p)	0.005490317	0.798562742 Hartree
105	C10 Val(2p)	0.943923469	-0.315053026 Hartree
106	C10 Ryd(3p)	0.000365311	0.487586561 Hartree
107	C10 Ryd(3d)	0.000741523	2.262828003 Hartree
108	C10 Ryd(3d)	0.000648522	1.695189107 Hartree
109	C10 Ryd(3d)	0.000583554	1.673135906 Hartree
110	C10 Ryd(3d)	0.001516548	2.170390882 Hartree
111	C10 Ryd(3d)	0.000487181	2.108496915 Hartree
112	C11 Cor(1S)	1.999055275	-10.259943037 Hartree
113	C11 Val(2S)	0.989065301	-0.387554198 Hartree
114	C11 Ryd(3S)	0.000771556	0.972103795 Hartree
115	C11 Ryd(4S)	0.000032123	3.904974345 Hartree
116	C11 Val(2p)	1.180678740	-0.254352508 Hartree
117	C11 Ryd(3p)	0.005350006	0.830442531 Hartree
118	C11 Val(2p)	1.084756337	-0.240721929 Hartree
119	C11 Ryd(3p)	0.004971658	0.669346109 Hartree
120	C11 Val(2p)	0.934404010	-0.296707051 Hartree
121	C11 Ryd(3p)	0.000480325	0.448876752 Hartree
122	C11 Ryd(3d)	0.000848591	2.173542821 Hartree
123	C11 Ryd(3d)	0.000427091	1.638805119 Hartree
124	C11 Ryd(3d)	0.000381378	1.691453520 Hartree
125	C11 Ryd(3d)	0.000599614	2.202685672 Hartree
126	C11 Ryd(3d)	0.000456256	2.105440025 Hartree
127	C12 Cor(1S)	1.999067485	-10.268105986 Hartree
128	C12 Val(2S)	0.974408282	-0.386455369 Hartree
129	C12 Ryd(3S)	0.000532948	0.977604752 Hartree
130	C12 Ryd(4S)	0.000039476	3.886978369 Hartree
131	C12 Val(2p)	1.157168266	-0.250836971 Hartree
132	C12 Ryd(3p)	0.004544350	0.856450894 Hartree
133	C12 Val(2p)	1.086025951	-0.248725948 Hartree
134	C12 Ryd(3p)	0.003866004	0.682654922 Hartree
135	C12 Val(2p)	0.899019597	-0.305234683 Hartree
136	C12 Ryd(3p)	0.000426148	0.440728010 Hartree
137	C12 Ryd(3d)	0.000890256	2.151242333 Hartree
138	C12 Ryd(3d)	0.000315725	1.630643991 Hartree
139	C12 Ryd(3d)	0.000497833	1.681115320 Hartree
140	C12 Ryd(3d)	0.000644914	2.210722204 Hartree
141	C12 Ryd(3d)	0.000455665	2.096490966 Hartree
142	H13 Val(1S)	0.735158980	-0.082187085 Hartree
143	H13 Ryd(2S)	0.000683408	0.486512739 Hartree
144	H14 Val(1S)	0.697962828	-0.048805551 Hartree
145	H14 Ryd(2S)	0.001327285	0.428756378 Hartree
146	N15 Cor(1S)	1.999497757	-14.582080141 Hartree
147	N15 Val(2S)	1.225835331	-0.746818077 Hartree
148	N15 Ryd(3S)	0.003302095	1.187743123 Hartree
149	N15 Ryd(4S)	0.000178309	3.546957353 Hartree
150	N15 Val(2p)	1.012703976	-0.402236299 Hartree
151	N15 Ryd(3p)	0.013039698	0.981952585 Hartree
152	N15 Val(2p)	1.149013460	-0.416672466 Hartree
153	N15 Ryd(3p)	0.009191183	0.795642504 Hartree
154	N15 Val(2p)	1.191048478	-0.443915685 Hartree
155	N15 Ryd(3p)	0.001309947	0.604421801 Hartree
156	N15 Ryd(3d)	0.003017486	2.250001576 Hartree
157	N15 Ryd(3d)	0.004005458	1.759480769 Hartree
158	N15 Ryd(3d)	0.000606938	1.683343127 Hartree
159	N15 Ryd(3d)	0.004342329	2.203280893 Hartree
160	N15 Ryd(3d)	0.000556181	2.120297136 Hartree
161	O16 Cor(1S)	1.999840149	-19.140550738 Hartree
162	O16 Val(2S)	1.765223167	-1.063736236 Hartree
163	O16 Ryd(3S)	0.002462097	1.292037428 Hartree
164	O16 Ryd(4S)	0.000080800	3.143274513 Hartree
165	O16 Val(2p)	1.404988770	-0.415889708 Hartree
166	O16 Ryd(3p)	0.001130746	0.928268693 Hartree
167	O16 Val(2p)	1.713977620	-0.430176946 Hartree
168	O16 Ryd(3p)	0.002000455	0.931712749 Hartree
169	O16 Val(2p)	1.343462458	-0.417057437 Hartree
170	O16 Ryd(3p)	0.001586863	0.819231716 Hartree
171	O16 Ryd(3d)	0.001435202	2.399702245 Hartree
172	O16 Ryd(3d)	0.002012707	1.854973670 Hartree
173	O16 Ryd(3d)	0.001086928	1.718082291 Hartree
174	O16 Ryd(3d)	0.002027089	2.197011497 Hartree
175	O16 Ryd(3d)	0.000395300	1.933942110 Hartree
176	O17 Cor(1S)	1.999944837	-19.153282837 Hartree
177	O17 Val(2S)	1.888970883	-1.063259984 Hartree
178	O17 Ryd(3S)	0.002502844	1.227686104 Hartree
179	O17 Ryd(4S)	0.000038794	3.268456043 Hartree
180	O17 Val(2p)	1.277194104	-0.359870476 Hartree
181	O17 Ryd(3p)	0.000758509	0.914465504 Hartree
182	O17 Val(2p)	1.693648122	-0.384711762 Hartree
183	O17 Ryd(3p)	0.000844658	0.937163916 Hartree
184	O17 Val(2p)	1.463540323	-0.380755375 Hartree
185	O17 Ryd(3p)	0.000666185	0.845104801 Hartree
186	O17 Ryd(3d)	0.001241077	2.283369436 Hartree
187	O17 Ryd(3d)	0.000856075	1.802786118 Hartree
188	O17 Ryd(3d)	0.000501601	1.733481634 Hartree
189	O17 Ryd(3d)	0.000995125	2.103299323 Hartree
190	O17 Ryd(3d)	0.000376383	1.897922942 Hartree
191	H18 Val(1S)	0.691560581	-0.039861400 Hartree
192	H18 Ryd(2S)	0.001525822	0.437691745 Hartree
193	H19 Val(1S)	0.735217804	-0.080776373 Hartree
194	H19 Ryd(2S)	0.000676653	0.487912470 Hartree
195	H20 Val(1S)	0.741966566	-0.083780304 Hartree
196	H20 Ryd(2S)	0.000569025	0.582369974 Hartree
197	H21 Val(1S)	0.695043940	-0.079189838 Hartree
198	H21 Ryd(2S)	0.000523770	0.470647419 Hartree
199	H22 Val(1S)	0.695043940	-0.079189838 Hartree
200	H22 Ryd(2S)	0.000523770	0.470647419 Hartree

Natural Hybrid Orbitals

Display Range		- / 200
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(24.43%)p3.09(75.51%)d0.00(0.06%)	0.958724243	-0.312036631 Hartree
2	BD(1)C2(C1) 2s(33.51%)p1.98(66.44%)d0.00(0.05%)	1.041879163	-0.357924806 Hartree
3	BD(1)C1(H20) 1s(25.50%)p2.92(74.44%)d0.00(0.06%)	1.251394955	-0.329909786 Hartree
4	BD(1)H20(C1) 20s(100.00%)	0.741966566	-0.083772202 Hartree
5	BD(1)C1(H21) 1s(25.02%)p3.00(74.93%)d0.00(0.06%)	1.261757172	-0.340933405 Hartree
6	BD(1)H21(C1) 21s(100.00%)	0.695043783	-0.078909379 Hartree
7	BD(1)C1(H22) 1s(25.02%)p3.00(74.93%)d0.00(0.06%)	1.261757172	-0.340933405 Hartree
8	BD(1)H22(C1) 22s(100.00%)	0.695043783	-0.078909379 Hartree
9	BD(1)C2(C3) 2s(33.49%)p1.98(66.46%)d0.00(0.05%)	1.041584135	-0.357905242 Hartree
10	BD(1)C3(C2) 3s(24.44%)p3.09(75.50%)d0.00(0.06%)	0.959078744	-0.312302306 Hartree
11	BD(1)C2(C7) 2s(32.95%)p2.03(66.99%)d0.00(0.05%)	0.995868286	-0.331529960 Hartree
12	BD(1)C7(C2) 7s(29.74%)p2.36(70.21%)d0.00(0.04%)	1.017960483	-0.336937428 Hartree
13	BD(1)C3(H4) 3s(25.49%)p2.92(74.45%)d0.00(0.06%)	1.250786073	-0.330102183 Hartree
14	BD(1)H4(C3) 4s(100.00%)	0.742560987	-0.084535623 Hartree
15	BD(1)C3(H5) 3s(25.02%)p2.99(74.92%)d0.00(0.06%)	1.261838011	-0.341161735 Hartree
16	BD(1)H5(C3) 5s(100.00%)	0.695079684	-0.079084499 Hartree
17	BD(1)C3(H6) 3s(25.02%)p2.99(74.92%)d0.00(0.06%)	1.261838011	-0.341161735 Hartree
18	BD(1)H6(C3) 6s(100.00%)	0.695079684	-0.079084499 Hartree
19	BD(1)C7(C8) 7s(35.13%)p1.85(64.83%)d0.00(0.04%)	1.034561631	-0.297256475 Hartree
20	BD(1)C8(C7) 8s(33.65%)p1.97(66.30%)d0.00(0.05%)	0.965774704	-0.255242830 Hartree
21	BD(2)C7(C8) 7s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.038081558	-0.318374605 Hartree
22	BD(2)C8(C7) 8s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.900037922	-0.302218948 Hartree
23	BD(1)C7(C12) 7s(35.09%)p1.85(64.87%)d0.00(0.04%)	1.033327118	-0.297275504 Hartree
24	BD(1)C12(C7) 12s(33.71%)p1.97(66.24%)d0.00(0.05%)	0.966935319	-0.256514102 Hartree
25	BD(1)C8(C9) 8s(34.93%)p1.86(65.03%)d0.00(0.04%)	1.001106890	-0.267650632 Hartree
26	BD(1)C9(C8) 9s(34.64%)p1.89(65.32%)d0.00(0.04%)	0.986943743	-0.256688550 Hartree
27	BD(1)C8(H19) 8s(31.36%)p2.19(68.59%)d0.00(0.05%)	1.255954928	-0.345020488 Hartree
28	BD(1)H19(C8) 19s(100.00%)	0.735216180	-0.079994462 Hartree
29	BD(1)C9(C10) 9s(33.45%)p1.99(66.50%)d0.00(0.05%)	0.974995794	-0.261367436 Hartree
30	BD(1)C10(C9) 10s(37.44%)p1.67(62.52%)d0.00(0.04%)	1.024745808	-0.288135620 Hartree
31	BD(2)C9(C10) 9s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.920937268	-0.291759837 Hartree
32	BD(2)C10(C9) 10s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.943910015	-0.314878012 Hartree
33	BD(1)C9(H18) 9s(31.89%)p2.13(68.07%)d0.00(0.04%)	1.299073272	-0.339844761 Hartree
34	BD(1)H18(C9) 18s(100.00%)	0.691552576	-0.038007643 Hartree
35	BD(1)C10(C11) 10s(37.60%)p1.66(62.36%)d0.00(0.04%)	1.022057708	-0.289099356 Hartree
36	BD(1)C11(C10) 11s(33.46%)p1.99(66.49%)d0.00(0.05%)	0.976824689	-0.264489987 Hartree
37	BD(1)C10(N15) 10s(24.85%)p3.02(75.01%)d0.01(0.14%)	0.821003815	-0.313789846 Hartree
38	BD(1)N15(C10) 15s(37.80%)p1.64(62.13%)d0.00(0.06%)	1.260415189	-0.561885520 Hartree
39	BD(1)C11(C12) 11s(34.83%)p1.87(65.12%)d0.00(0.04%)	0.988663122	-0.259630589 Hartree
40	BD(1)C12(C11) 12s(34.89%)p1.86(65.07%)d0.00(0.04%)	0.998552990	-0.268404614 Hartree
41	BD(2)C11(C12) 11s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.934782092	-0.295818828 Hartree
42	BD(2)C12(C11) 12s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.899241785	-0.304473971 Hartree
43	BD(1)C11(H14) 11s(31.67%)p2.16(68.28%)d0.00(0.05%)	1.293006754	-0.342432678 Hartree
44	BD(1)H14(C11) 14s(100.00%)	0.697956420	-0.047158266 Hartree
45	BD(1)C12(H13) 12s(31.34%)p2.19(68.61%)d0.00(0.05%)	1.255896311	-0.346317097 Hartree
46	BD(1)H13(C12) 13s(100.00%)	0.735157325	-0.081397671 Hartree
47	BD(1)N15(O16) 15s(32.66%)p2.06(67.21%)d0.00(0.13%)	0.980720337	-0.463755313 Hartree
48	BD(1)O16(N15) 16s(23.23%)p3.30(76.62%)d0.01(0.15%)	1.046152580	-0.496486122 Hartree
49	BD(2)N15(O16) 15s(0.00%)p1.00(99.75%)d0.00(0.25%)	1.190450572	-0.440061287 Hartree
50	BD(2)O16(N15) 16s(0.00%)p1.00(99.74%)d0.00(0.26%)	1.346046279	-0.415416769 Hartree
51	BD(1)N15(O17) 15s(29.37%)p2.40(70.56%)d0.00(0.07%)	1.156159151	-0.528671195 Hartree
52	BD(1)O17(N15) 17s(9.51%)p9.49(90.32%)d0.02(0.17%)	0.931843851	-0.383300763 Hartree
53	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999305061	-10.255140805 Hartree
54	CR(1)C2 s(100.00%)	1.999274658	-10.373281469 Hartree
55	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999305220	-10.255376615 Hartree
56	CR(1)C7 s(100.00%)p0.00(0.00%)	1.998953540	-10.282786397 Hartree
57	CR(1)C8 s(100.00%)p0.00(0.00%)	1.999070276	-10.267001503 Hartree
58	CR(1)C9 s(100.00%)p0.00(0.00%)	1.999064092	-10.257866179 Hartree
59	CR(1)C10 s(100.00%)	1.998758734	-10.323330899 Hartree
60	CR(1)C11 s(100.00%)p0.00(0.00%)	1.999056534	-10.260346324 Hartree
61	CR(1)C12 s(100.00%)p0.00(0.00%)	1.999069825	-10.268432688 Hartree
62	CR(1)N15 s(100.00%)p0.00(0.00%)	1.999499995	-14.582054390 Hartree
63	CR(1)O16 s(100.00%)p0.00(0.00%)	1.999839098	-19.141558485 Hartree
64	CR(1)O17 s(100.00%)	1.999944623	-19.153706597 Hartree
65	LP*(1)C2 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.504087379	-0.328849514 Hartree
66	LP(1)O16 s(76.80%)p0.30(23.19%)d0.00(0.00%)	1.981235955	-0.961314323 Hartree
67	LP(2)O16 s(0.12%)p99.99(99.77%)d0.85(0.10%)	1.862932611	-0.438479372 Hartree
68	LP(1)O17 s(90.62%)p0.10(9.38%)d0.00(0.00%)	1.987718687	-1.015141236 Hartree
69	LP(2)O17 s(0.03%)p99.99(99.93%)d1.23(0.04%)	1.944172342	-0.399127299 Hartree
70	LP(3)O17 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.464857739	-0.381051533 Hartree
71	RY*(1)C1 s(0.15%)p99.99(92.87%)d45.15(6.98%)	0.002425271	0.588353148 Hartree
72	RY*(2)C1 s(14.55%)p5.81(84.48%)d0.07(0.97%)	0.000448350	0.483568742 Hartree
73	RY*(3)C1 s(0.00%)p1.00(36.05%)d1.77(63.95%)	0.000190445	1.382059254 Hartree
74	RY*(4)C1 s(83.96%)p0.16(13.07%)d0.04(2.97%)	0.000052883	1.323127427 Hartree
75	RY*(5)C1 s(0.00%)p1.00(63.87%)d0.57(36.13%)	0.000025739	0.908278966 Hartree
76	RY*(6)C1 s(1.62%)p1.45(2.35%)d59.21(96.03%)	0.000015010	2.011408233 Hartree
77	RY*(7)C1 s(96.43%)p0.02(1.96%)d0.02(1.60%)	0.000004077	3.685147956 Hartree
78	RY*(8)C1 s(0.00%)p1.00(0.14%)d99.99(99.86%)	0.000004096	1.698849647 Hartree
79	RY*(9)C1 s(1.17%)p4.11(4.82%)d80.20(94.01%)	0.000011721	1.763655460 Hartree
80	RY*(10)C1 s(2.14%)p0.27(0.58%)d45.50(97.29%)	0.000002304	1.896395467 Hartree
81	RY*(1)C2 s(0.00%)p1.00(95.27%)d0.05(4.73%)	0.004667097	0.941999454 Hartree
82	RY*(2)C2 s(9.54%)p8.37(79.84%)d1.11(10.63%)	0.001633727	0.816319027 Hartree
83	RY*(3)C2 s(0.00%)p1.00(56.65%)d0.77(43.35%)	0.001374161	0.954269495 Hartree
84	RY*(4)C2 s(24.91%)p0.08(1.97%)d2.94(73.12%)	0.000422671	1.710696567 Hartree
85	RY*(5)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000418310	1.623858154 Hartree
86	RY*(6)C2 s(63.82%)p0.28(18.01%)d0.28(18.17%)	0.000324107	0.950252539 Hartree
87	RY*(7)C2 s(0.00%)p1.00(4.79%)d19.89(95.21%)	0.000221297	1.983349509 Hartree
88	RY*(8)C2 s(0.00%)p1.00(43.36%)d1.31(56.64%)	0.000061049	1.105244467 Hartree
89	RY*(9)C2 s(99.93%)p0.00(0.04%)d0.00(0.03%)	0.000006097	3.905214363 Hartree
90	RY*(10)C2 s(1.83%)p0.11(0.19%)d53.44(97.97%)	0.000009408	2.012623932 Hartree
91	RY*(1)C3 s(0.15%)p99.99(92.85%)d45.37(7.00%)	0.002422589	0.588464896 Hartree
92	RY*(2)C3 s(14.57%)p5.80(84.47%)d0.07(0.96%)	0.000447779	0.483412116 Hartree
93	RY*(3)C3 s(0.00%)p1.00(34.34%)d1.91(65.66%)	0.000187478	1.405916531 Hartree
94	RY*(4)C3 s(83.94%)p0.16(13.12%)d0.04(2.94%)	0.000053053	1.320991168 Hartree
95	RY*(5)C3 s(0.00%)p1.00(65.62%)d0.52(34.38%)	0.000025496	0.883487568 Hartree
96	RY*(6)C3 s(1.76%)p1.33(2.34%)d54.51(95.90%)	0.000015021	2.013867379 Hartree
97	RY*(7)C3 s(96.35%)p0.02(1.95%)d0.02(1.70%)	0.000004080	3.684166194 Hartree
98	RY*(8)C3 s(0.00%)p1.00(0.11%)d99.99(99.89%)	0.000004070	1.699019239 Hartree
99	RY*(9)C3 s(1.11%)p4.37(4.83%)d84.96(94.06%)	0.000011739	1.763180499 Hartree
100	RY*(10)C3 s(2.15%)p0.27(0.58%)d45.18(97.27%)	0.000002290	1.895971607 Hartree
101	RY*(1)H4 s(100.00%)	0.000572620	0.581811270 Hartree
102	RY*(1)H5 s(100.00%)	0.000525487	0.470130160 Hartree
103	RY*(1)H6 s(100.00%)	0.000525487	0.470130160 Hartree
104	RY*(1)C7 s(0.00%)p1.00(96.49%)d0.04(3.51%)	0.005743739	0.986071864 Hartree
105	RY*(2)C7 s(3.50%)p25.35(88.77%)d2.21(7.73%)	0.004751663	1.091285335 Hartree
106	RY*(3)C7 s(0.00%)p1.00(0.12%)d99.99(99.88%)	0.000798359	1.698998543 Hartree
107	RY*(4)C7 s(95.01%)p0.04(3.35%)d0.02(1.64%)	0.000294311	0.792669740 Hartree
108	RY*(5)C7 s(0.00%)p1.00(56.33%)d0.78(43.67%)	0.000277605	1.002352244 Hartree
109	RY*(6)C7 s(0.00%)p1.00(3.55%)d27.18(96.45%)	0.000128928	2.184787015 Hartree
110	RY*(7)C7 s(3.41%)p2.16(7.37%)d26.17(89.22%)	0.000077441	2.088191060 Hartree
111	RY*(8)C7 s(0.00%)p1.00(43.57%)d1.30(56.43%)	0.000065471	1.151425485 Hartree
112	RY*(9)C7 s(73.52%)p0.01(0.56%)d0.35(25.92%)	0.000054123	3.554500638 Hartree
113	RY*(10)C7 s(24.60%)p0.00(0.00%)d3.06(75.40%)	0.000007771	2.534480240 Hartree
114	RY*(1)C8 s(0.01%)p99.99(92.69%)d99.99(7.30%)	0.004284933	1.079377263 Hartree
115	RY*(2)C8 s(0.28%)p99.99(97.67%)d7.34(2.05%)	0.002424764	0.630063725 Hartree
116	RY*(3)C8 s(0.00%)p1.00(44.77%)d1.23(55.23%)	0.000969127	1.141426191 Hartree
117	RY*(4)C8 s(98.06%)p0.00(0.42%)d0.02(1.52%)	0.000265947	0.887469113 Hartree
118	RY*(5)C8 s(0.00%)p1.00(45.62%)d1.19(54.38%)	0.000245297	1.093887889 Hartree
119	RY*(6)C8 s(3.01%)p0.78(2.34%)d31.44(94.65%)	0.000094866	2.213868181 Hartree
120	RY*(7)C8 s(73.85%)p0.00(0.26%)d0.35(25.89%)	0.000036350	3.513624096 Hartree
121	RY*(8)C8 s(1.63%)p4.10(6.68%)d56.29(91.69%)	0.000031542	2.019252464 Hartree
122	RY*(9)C8 s(0.00%)p1.00(9.65%)d9.36(90.35%)	0.000007643	1.518916984 Hartree
123	RY*(10)C8 s(23.22%)p0.00(0.02%)d3.31(76.76%)	0.000011614	2.516135241 Hartree
124	RY*(1)C9 s(0.24%)p99.99(95.29%)d18.41(4.47%)	0.004974560	1.041281978 Hartree
125	RY*(2)C9 s(0.02%)p99.99(98.64%)d70.21(1.34%)	0.003720495	0.580712031 Hartree
126	RY*(3)C9 s(0.00%)p1.00(49.32%)d1.03(50.68%)	0.000531705	1.081023913 Hartree
127	RY*(4)C9 s(94.88%)p0.00(0.08%)d0.05(5.04%)	0.000331800	0.977195373 Hartree
128	RY*(5)C9 s(0.00%)p1.00(43.69%)d1.29(56.31%)	0.000329156	1.157213600 Hartree
129	RY*(6)C9 s(3.38%)p0.22(0.73%)d28.38(95.89%)	0.000082045	2.139592412 Hartree
130	RY*(7)C9 s(65.15%)p0.00(0.09%)d0.53(34.76%)	0.000035086	3.332880848 Hartree
131	RY*(8)C9 s(1.55%)p3.37(5.24%)d59.95(93.20%)	0.000044720	2.050089331 Hartree
132	RY*(9)C9 s(0.00%)p1.00(7.05%)d13.19(92.95%)	0.000007020	1.546537124 Hartree
133	RY*(10)C9 s(34.81%)p0.00(0.03%)d1.87(65.17%)	0.000010731	2.735230281 Hartree
134	RY*(1)C10 s(0.01%)p99.99(98.39%)d99.99(1.60%)	0.007250234	0.893580995 Hartree
135	RY*(2)C10 s(3.29%)p26.85(88.40%)d2.52(8.30%)	0.005082359	0.988118537 Hartree
136	RY*(3)C10 s(94.40%)p0.04(3.91%)d0.02(1.70%)	0.000819969	0.760357164 Hartree
137	RY*(4)C10 s(0.00%)p1.00(8.72%)d10.47(91.28%)	0.000783496	1.586159146 Hartree
138	RY*(5)C10 s(0.00%)p1.00(25.89%)d2.86(74.11%)	0.000672166	1.370396282 Hartree
139	RY*(6)C10 s(2.76%)p0.27(0.74%)d34.96(96.50%)	0.000305071	2.236093794 Hartree
140	RY*(7)C10 s(0.65%)p12.98(8.49%)d99.99(90.85%)	0.000194494	2.018533583 Hartree
141	RY*(8)C10 s(0.00%)p1.00(65.42%)d0.53(34.58%)	0.000155181	0.899181132 Hartree
142	RY*(9)C10 s(67.20%)p0.00(0.12%)d0.49(32.68%)	0.000046439	3.470370274 Hartree
143	RY*(10)C10 s(31.79%)p0.00(0.07%)d2.14(68.15%)	0.000014805	2.600928534 Hartree
144	RY*(1)C11 s(0.18%)p99.99(94.73%)d28.86(5.09%)	0.004908407	1.043851309 Hartree
145	RY*(2)C11 s(0.02%)p99.99(98.73%)d77.79(1.25%)	0.003644691	0.579092913 Hartree
146	RY*(3)C11 s(0.00%)p1.00(72.67%)d0.38(27.33%)	0.000546013	0.774691512 Hartree
147	RY*(4)C11 s(0.00%)p1.00(21.92%)d3.56(78.08%)	0.000354265	1.444151432 Hartree
148	RY*(5)C11 s(95.79%)p0.00(0.08%)d0.04(4.13%)	0.000323416	0.960960923 Hartree
149	RY*(6)C11 s(3.23%)p0.24(0.77%)d29.74(96.01%)	0.000077243	2.135668453 Hartree
150	RY*(7)C11 s(64.22%)p0.00(0.11%)d0.56(35.68%)	0.000033553	3.327596648 Hartree
151	RY*(8)C11 s(1.26%)p4.50(5.67%)d73.84(93.07%)	0.000036344	2.043538998 Hartree
152	RY*(9)C11 s(0.00%)p1.00(5.46%)d17.31(94.54%)	0.000010435	1.559404223 Hartree
153	RY*(10)C11 s(35.34%)p0.00(0.02%)d1.83(64.64%)	0.000010704	2.752153960 Hartree
154	RY*(1)C12 s(0.01%)p99.99(92.73%)d99.99(7.25%)	0.004297038	1.076981770 Hartree
155	RY*(2)C12 s(0.23%)p99.99(97.72%)d8.82(2.05%)	0.002452974	0.628438903 Hartree
156	RY*(3)C12 s(0.00%)p1.00(38.10%)d1.62(61.90%)	0.000738468	1.228517555 Hartree
157	RY*(4)C12 s(97.88%)p0.00(0.40%)d0.02(1.71%)	0.000265504	0.897771199 Hartree
158	RY*(5)C12 s(0.00%)p1.00(51.40%)d0.95(48.60%)	0.000273972	1.015112276 Hartree
159	RY*(6)C12 s(2.75%)p0.83(2.27%)d34.55(94.98%)	0.000093687	2.206326047 Hartree
160	RY*(7)C12 s(70.78%)p0.00(0.26%)d0.41(28.97%)	0.000036378	3.449226366 Hartree
161	RY*(8)C12 s(1.84%)p3.62(6.67%)d49.63(91.48%)	0.000031852	2.014756586 Hartree
162	RY*(9)C12 s(0.00%)p1.00(10.54%)d8.49(89.46%)	0.000005079	1.508096777 Hartree
163	RY*(10)C12 s(26.57%)p0.00(0.02%)d2.76(73.41%)	0.000011719	2.574187796 Hartree
164	RY*(1)H13 s(100.00%)	0.000685063	0.485723324 Hartree
165	RY*(1)H14 s(100.00%)	0.001333693	0.427109093 Hartree
166	RY*(1)N15 s(2.77%)p34.75(96.33%)d0.32(0.90%)	0.013111742	0.917218906 Hartree
167	RY*(2)N15 s(1.64%)p21.84(35.75%)d38.24(62.61%)	0.006008143	1.630977319 Hartree
168	RY*(3)N15 s(0.00%)p1.00(10.05%)d8.95(89.95%)	0.005557294	1.641403558 Hartree
169	RY*(4)N15 s(9.39%)p5.13(48.15%)d4.52(42.46%)	0.003165205	1.521261489 Hartree
170	RY*(5)N15 s(3.70%)p2.73(10.12%)d23.28(86.18%)	0.001302958	2.123865206 Hartree
171	RY*(6)N15 s(0.00%)p1.00(43.77%)d1.28(56.23%)	0.000954164	1.222577143 Hartree
172	RY*(7)N15 s(76.62%)p0.03(2.23%)d0.28(21.15%)	0.000194789	1.404656446 Hartree
173	RY*(8)N15 s(69.52%)p0.11(7.51%)d0.33(22.96%)	0.000092728	2.760225945 Hartree
174	RY*(9)N15 s(0.00%)p1.00(46.43%)d1.15(53.57%)	0.000008790	1.179410597 Hartree
175	RY*(10)N15 s(36.52%)p0.00(0.00%)d1.74(63.47%)	0.000007568	2.716229293 Hartree
176	RY*(1)O16 s(1.63%)p57.93(94.62%)d2.29(3.74%)	0.002518585	0.946719865 Hartree
177	RY*(2)O16 s(0.00%)p1.00(93.10%)d0.07(6.90%)	0.002087040	0.867874624 Hartree
178	RY*(3)O16 s(72.63%)p0.28(20.07%)d0.10(7.30%)	0.000786040	1.495224013 Hartree
179	RY*(4)O16 s(5.13%)p11.84(60.75%)d6.65(34.12%)	0.000065362	1.383251850 Hartree
180	RY*(5)O16 s(99.07%)p0.01(0.72%)d0.00(0.21%)	0.000009396	3.145777426 Hartree
181	RY*(6)O16 s(20.71%)p0.99(20.55%)d2.84(58.73%)	0.000006228	1.745019178 Hartree
182	RY*(7)O16 s(0.00%)p1.00(0.35%)d99.99(99.65%)	0.000015353	1.686355454 Hartree
183	RY*(8)O16 s(0.65%)p5.25(3.43%)d99.99(95.91%)	0.000012509	2.174158139 Hartree
184	RY*(9)O16 s(0.00%)p1.00(6.81%)d13.69(93.19%)	0.000000285	1.836416931 Hartree
185	RY*(10)O16 s(0.02%)p16.47(0.26%)d99.99(99.72%)	0.000003031	1.923283438 Hartree
186	RY*(1)O17 s(74.28%)p0.30(22.50%)d0.04(3.23%)	0.001794183	1.403676449 Hartree
187	RY*(2)O17 s(0.29%)p99.99(96.77%)d10.07(2.94%)	0.000994176	0.940552811 Hartree
188	RY*(3)O17 s(0.00%)p1.00(95.01%)d0.05(4.99%)	0.000699429	0.872379451 Hartree
189	RY*(4)O17 s(5.42%)p7.62(41.29%)d9.84(53.29%)	0.000027976	1.558591416 Hartree
190	RY*(5)O17 s(99.52%)p0.00(0.38%)d0.00(0.10%)	0.000003218	3.270329162 Hartree
191	RY*(6)O17 s(20.07%)p1.58(31.69%)d2.40(48.24%)	0.000005382	1.511526544 Hartree
192	RY*(7)O17 s(0.00%)p1.00(4.65%)d20.50(95.35%)	0.000000238	1.777915555 Hartree
193	RY*(8)O17 s(0.00%)p1.00(0.43%)d99.99(99.57%)	0.000006777	1.731373705 Hartree
194	RY*(9)O17 s(0.17%)p44.16(7.70%)d99.99(92.12%)	0.000009494	2.053548648 Hartree
195	RY*(10)O17 s(0.08%)p0.55(0.04%)d99.99(99.88%)	0.000001404	1.884289074 Hartree
196	RY*(1)H18 s(100.00%)	0.001533827	0.435837988 Hartree
197	RY*(1)H19 s(100.00%)	0.000678276	0.487130558 Hartree
198	RY*(1)H20 s(100.00%)	0.000569025	0.582361872 Hartree
199	RY*(1)H21 s(100.00%)	0.000523927	0.470366960 Hartree
200	RY*(1)H22 s(100.00%)	0.000523927	0.470366960 Hartree

Natural Bond Orbitals

Display Range		- / 200
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	791, 792	1.990609645	-0.831207788 Hartree
2	BD(1)C1-H20	793, 794	1.986180899	-0.699287958 Hartree
3	BD(1)C1-H21	795, 796	1.952151369	-0.696541840 Hartree
4	BD(1)C1-H22	797, 798	1.952151369	-0.696541840 Hartree
5	BD(1)C2-C3	799, 800	1.990633534	-0.831320160 Hartree
6	BD(1)C2-C7	801, 802	1.982747823	-0.849916200 Hartree
7	BD(1)C3-H4	803, 804	1.986175909	-0.699672442 Hartree
8	BD(1)C3-H5	805, 806	1.952246597	-0.696759715 Hartree
9	BD(1)C3-H6	807, 808	1.952246597	-0.696759715 Hartree
10	BD(1)C7-C8	809, 810	1.980112252	-0.889075835 Hartree
11	BD(2)C7-C8	811, 812	1.523938915	-0.442608920 Hartree
12	BD(1)C7-C12	813, 814	1.980093249	-0.889740800 Hartree
13	BD(1)C8-C9	815, 816	1.976883112	-0.871560112 Hartree
14	BD(1)C8-H19	817, 818	1.978801230	-0.718569794 Hartree
15	BD(1)C9-C10	819, 820	1.981495459	-0.887646939 Hartree
16	BD(2)C9-C10	821, 822	1.545838118	-0.437908134 Hartree
17	BD(1)C9-H18	823, 824	1.979352196	-0.694692289 Hartree
18	BD(1)C10-C11	825, 826	1.980005924	-0.890146088 Hartree
19	BD(1)C10-N15	827, 828	1.987738491	-0.950464641 Hartree
20	BD(1)C11-C12	829, 830	1.976345948	-0.873384645 Hartree
21	BD(2)C11-C12	831, 832	1.615258641	-0.435022950 Hartree
22	BD(1)C11-H14	833, 834	1.979933732	-0.699528636 Hartree
23	BD(1)C12-H13	835, 836	1.978662521	-0.719874663 Hartree
24	BD(1)N15-O16	837, 838	1.994606125	-1.189028575 Hartree
25	BD(2)N15-O16	839, 840	1.980132649	-0.583447078 Hartree
26	BD(1)N15-O17	841, 842	1.989719796	-0.885480239 Hartree
27	CR(1)C1	843	1.999305061	-10.255140805 Hartree
28	CR(1)C2	844	1.999274658	-10.373281469 Hartree
29	CR(1)C3	845	1.999305220	-10.255376615 Hartree
30	CR(1)C7	846	1.998953540	-10.282786397 Hartree
31	CR(1)C8	847	1.999070276	-10.267001503 Hartree
32	CR(1)C9	848	1.999064092	-10.257866179 Hartree
33	CR(1)C10	849	1.998758734	-10.323330899 Hartree
34	CR(1)C11	850	1.999056534	-10.260346324 Hartree
35	CR(1)C12	851	1.999069825	-10.268432688 Hartree
36	CR(1)N15	852	1.999499995	-14.582054390 Hartree
37	CR(1)O16	853	1.999839097	-19.141558475 Hartree
38	CR(1)O17	854	1.999944623	-19.153706597 Hartree
39	LP*(1)C2	855	0.504087379	-0.328849514 Hartree
40	LP(1)O16	856	1.981235954	-0.961314322 Hartree
41	LP(2)O16	857	1.862932611	-0.438479372 Hartree
42	LP(1)O17	858	1.987718687	-1.015141236 Hartree
43	LP(2)O17	859	1.944172342	-0.399127299 Hartree
44	LP(3)O17	860	1.464857739	-0.381051533 Hartree
45	RY*(1)C1	861	0.002425271	0.588353148 Hartree
46	RY*(2)C1	862	0.000448350	0.483568742 Hartree
47	RY*(3)C1	863	0.000190445	1.382059254 Hartree
48	RY*(4)C1	864	0.000052883	1.323127427 Hartree
49	RY*(5)C1	865	0.000025739	0.908278966 Hartree
50	RY*(6)C1	866	0.000015010	2.011408233 Hartree
51	RY*(7)C1	867	0.000004077	3.685147956 Hartree
52	RY*(8)C1	868	0.000004096	1.698849647 Hartree
53	RY*(9)C1	869	0.000011721	1.763655460 Hartree
54	RY*(10)C1	870	0.000002304	1.896395467 Hartree
55	RY*(1)C2	871	0.004667097	0.941999454 Hartree
56	RY*(2)C2	872	0.001633727	0.816319027 Hartree
57	RY*(3)C2	873	0.001374161	0.954269495 Hartree
58	RY*(4)C2	874	0.000422671	1.710696567 Hartree
59	RY*(5)C2	875	0.000418310	1.623858154 Hartree
60	RY*(6)C2	876	0.000324107	0.950252539 Hartree
61	RY*(7)C2	877	0.000221297	1.983349509 Hartree
62	RY*(8)C2	878	0.000061049	1.105244467 Hartree
63	RY*(9)C2	879	0.000006097	3.905214363 Hartree
64	RY*(10)C2	880	0.000009408	2.012623932 Hartree
65	RY*(1)C3	881	0.002422589	0.588464896 Hartree
66	RY*(2)C3	882	0.000447779	0.483412116 Hartree
67	RY*(3)C3	883	0.000187478	1.405916531 Hartree
68	RY*(4)C3	884	0.000053053	1.320991168 Hartree
69	RY*(5)C3	885	0.000025496	0.883487568 Hartree
70	RY*(6)C3	886	0.000015021	2.013867379 Hartree
71	RY*(7)C3	887	0.000004080	3.684166194 Hartree
72	RY*(8)C3	888	0.000004070	1.699019239 Hartree
73	RY*(9)C3	889	0.000011739	1.763180499 Hartree
74	RY*(10)C3	890	0.000002290	1.895971607 Hartree
75	RY*(1)H4	891	0.000572620	0.581811270 Hartree
76	RY*(1)H5	892	0.000525487	0.470130160 Hartree
77	RY*(1)H6	893	0.000525487	0.470130160 Hartree
78	RY*(1)C7	894	0.005743739	0.986071864 Hartree
79	RY*(2)C7	895	0.004751663	1.091285335 Hartree
80	RY*(3)C7	896	0.000798359	1.698998543 Hartree
81	RY*(4)C7	897	0.000294311	0.792669740 Hartree
82	RY*(5)C7	898	0.000277605	1.002352244 Hartree
83	RY*(6)C7	899	0.000128928	2.184787015 Hartree
84	RY*(7)C7	900	0.000077441	2.088191060 Hartree
85	RY*(8)C7	901	0.000065471	1.151425485 Hartree
86	RY*(9)C7	902	0.000054123	3.554500638 Hartree
87	RY*(10)C7	903	0.000007771	2.534480240 Hartree
88	RY*(1)C8	904	0.004284933	1.079377263 Hartree
89	RY*(2)C8	905	0.002424764	0.630063725 Hartree
90	RY*(3)C8	906	0.000969127	1.141426191 Hartree
91	RY*(4)C8	907	0.000265947	0.887469113 Hartree
92	RY*(5)C8	908	0.000245297	1.093887889 Hartree
93	RY*(6)C8	909	0.000094866	2.213868181 Hartree
94	RY*(7)C8	910	0.000036350	3.513624096 Hartree
95	RY*(8)C8	911	0.000031542	2.019252464 Hartree
96	RY*(9)C8	912	0.000007643	1.518916984 Hartree
97	RY*(10)C8	913	0.000011614	2.516135241 Hartree
98	RY*(1)C9	914	0.004974560	1.041281978 Hartree
99	RY*(2)C9	915	0.003720495	0.580712031 Hartree
100	RY*(3)C9	916	0.000531705	1.081023913 Hartree
101	RY*(4)C9	917	0.000331800	0.977195373 Hartree
102	RY*(5)C9	918	0.000329156	1.157213600 Hartree
103	RY*(6)C9	919	0.000082045	2.139592412 Hartree
104	RY*(7)C9	920	0.000035086	3.332880848 Hartree
105	RY*(8)C9	921	0.000044720	2.050089331 Hartree
106	RY*(9)C9	922	0.000007020	1.546537124 Hartree
107	RY*(10)C9	923	0.000010731	2.735230281 Hartree
108	RY*(1)C10	924	0.007250234	0.893580995 Hartree
109	RY*(2)C10	925	0.005082359	0.988118537 Hartree
110	RY*(3)C10	926	0.000819969	0.760357164 Hartree
111	RY*(4)C10	927	0.000783496	1.586159146 Hartree
112	RY*(5)C10	928	0.000672166	1.370396282 Hartree
113	RY*(6)C10	929	0.000305071	2.236093794 Hartree
114	RY*(7)C10	930	0.000194494	2.018533583 Hartree
115	RY*(8)C10	931	0.000155181	0.899181132 Hartree
116	RY*(9)C10	932	0.000046439	3.470370274 Hartree
117	RY*(10)C10	933	0.000014805	2.600928534 Hartree
118	RY*(1)C11	934	0.004908407	1.043851309 Hartree
119	RY*(2)C11	935	0.003644691	0.579092913 Hartree
120	RY*(3)C11	936	0.000546013	0.774691512 Hartree
121	RY*(4)C11	937	0.000354265	1.444151432 Hartree
122	RY*(5)C11	938	0.000323416	0.960960923 Hartree
123	RY*(6)C11	939	0.000077243	2.135668453 Hartree
124	RY*(7)C11	940	0.000033553	3.327596648 Hartree
125	RY*(8)C11	941	0.000036344	2.043538998 Hartree
126	RY*(9)C11	942	0.000010435	1.559404223 Hartree
127	RY*(10)C11	943	0.000010704	2.752153960 Hartree
128	RY*(1)C12	944	0.004297038	1.076981770 Hartree
129	RY*(2)C12	945	0.002452974	0.628438903 Hartree
130	RY*(3)C12	946	0.000738468	1.228517555 Hartree
131	RY*(4)C12	947	0.000265504	0.897771199 Hartree
132	RY*(5)C12	948	0.000273972	1.015112276 Hartree
133	RY*(6)C12	949	0.000093687	2.206326047 Hartree
134	RY*(7)C12	950	0.000036378	3.449226366 Hartree
135	RY*(8)C12	951	0.000031852	2.014756586 Hartree
136	RY*(9)C12	952	0.000005079	1.508096777 Hartree
137	RY*(10)C12	953	0.000011719	2.574187796 Hartree
138	RY*(1)H13	954	0.000685063	0.485723324 Hartree
139	RY*(1)H14	955	0.001333693	0.427109093 Hartree
140	RY*(1)N15	956	0.013111742	0.917218906 Hartree
141	RY*(2)N15	957	0.006008143	1.630977319 Hartree
142	RY*(3)N15	958	0.005557294	1.641403558 Hartree
143	RY*(4)N15	959	0.003165205	1.521261489 Hartree
144	RY*(5)N15	960	0.001302958	2.123865206 Hartree
145	RY*(6)N15	961	0.000954164	1.222577143 Hartree
146	RY*(7)N15	962	0.000194789	1.404656446 Hartree
147	RY*(8)N15	963	0.000092728	2.760225945 Hartree
148	RY*(9)N15	964	0.000008790	1.179410597 Hartree
149	RY*(10)N15	965	0.000007568	2.716229293 Hartree
150	RY*(1)O16	966	0.002518585	0.946719865 Hartree
151	RY*(2)O16	967	0.002087040	0.867874624 Hartree
152	RY*(3)O16	968	0.000786040	1.495224013 Hartree
153	RY*(4)O16	969	0.000065362	1.383251850 Hartree
154	RY*(5)O16	970	0.000009396	3.145777426 Hartree
155	RY*(6)O16	971	0.000006228	1.745019178 Hartree
156	RY*(7)O16	972	0.000015353	1.686355454 Hartree
157	RY*(8)O16	973	0.000012509	2.174158139 Hartree
158	RY*(9)O16	974	0.000000285	1.836416931 Hartree
159	RY*(10)O16	975	0.000003031	1.923283438 Hartree
160	RY*(1)O17	976	0.001794183	1.403676449 Hartree
161	RY*(2)O17	977	0.000994176	0.940552811 Hartree
162	RY*(3)O17	978	0.000699429	0.872379451 Hartree
163	RY*(4)O17	979	0.000027976	1.558591416 Hartree
164	RY*(5)O17	980	0.000003218	3.270329162 Hartree
165	RY*(6)O17	981	0.000005382	1.511526544 Hartree
166	RY*(7)O17	982	0.000000238	1.777915555 Hartree
167	RY*(8)O17	983	0.000006777	1.731373705 Hartree
168	RY*(9)O17	984	0.000009494	2.053548648 Hartree
169	RY*(10)O17	985	0.000001404	1.884289074 Hartree
170	RY*(1)H18	986	0.001533827	0.435837988 Hartree
171	RY*(1)H19	987	0.000678276	0.487130558 Hartree
172	RY*(1)H20	988	0.000569025	0.582361872 Hartree
173	RY*(1)H21	989	0.000523927	0.470366960 Hartree
174	RY*(1)H22	990	0.000523927	0.470366960 Hartree
175	BD*(1)C1-C2		0.009993761	0.161246352 Hartree
176	BD*(1)C1-H20		0.007180620	0.285605970 Hartree
177	BD*(1)C1-H21		0.004649586	0.276699056 Hartree
178	BD*(1)C1-H22		0.004649586	0.276699056 Hartree
179	BD*(1)C2-C3		0.010029344	0.161112612 Hartree
180	BD*(1)C2-C7		0.031080945	0.181448812 Hartree
181	BD*(1)C3-H4		0.007171151	0.285034637 Hartree
182	BD*(1)C3-H5		0.004671098	0.276513481 Hartree
183	BD*(1)C3-H6		0.004671098	0.276513481 Hartree
184	BD*(1)C7-C8		0.020224083	0.336576530 Hartree
185	BD*(2)C7-C8		0.414180565	-0.177984633 Hartree
186	BD*(1)C7-C12		0.020169186	0.335951194 Hartree
187	BD*(1)C8-C9		0.011167521	0.347220930 Hartree
188	BD*(1)C8-H19		0.012369878	0.293554844 Hartree
189	BD*(1)C9-C10		0.018246142	0.338143882 Hartree
190	BD*(2)C9-C10		0.319009164	-0.168729715 Hartree
191	BD*(1)C9-H18		0.011273651	0.316839885 Hartree
192	BD*(1)C10-C11		0.018876472	0.336556746 Hartree
193	BD*(1)C10-N15		0.093680514	0.074789276 Hartree
194	BD*(1)C11-C12		0.010870163	0.345349442 Hartree
195	BD*(2)C11-C12		0.218765235	-0.165269849 Hartree
196	BD*(1)C11-H14		0.011029441	0.309937692 Hartree
197	BD*(1)C12-H13		0.012391114	0.292159895 Hartree
198	BD*(1)N15-O16		0.032266792	0.228787140 Hartree
199	BD*(2)N15-O16		0.556364202	-0.272030979 Hartree
200	BD*(1)N15-O17		0.098283205	-0.026491719 Hartree

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MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT.

WebMO Job Summary

609251: C9H10O2N(+1), Natural Bond Orbitals - Gaussian

Calculated Quantities

Overview

Rotational Constants

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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