WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₈H₈N₂O₃
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-644.768793123 Hartree
Dipole Moment	7.0544 Debye
Server	batch (116426)
CPU time	58.9 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.7886972	0.09302092583
b	0.3485349	0.01162587286
c	0.3104297	0.01035482020

Partial Charges

Atom	Symbol	Charge
1	C	-0.547644
2	C	0.603096
3	N	-0.712593
4	C	0.381980
5	C	-0.208369
6	C	-0.153248
7	C	0.282098
8	C	-0.166525
9	C	-0.171613
10	H	0.202724
11	H	0.186805
12	N	0.373393
13	O	-0.399885
14	O	-0.402782
15	H	0.184107
16	H	0.138210
17	H	0.335387
18	O	-0.474067
19	H	0.199695
20	H	0.155271
21	H	0.193960

Molecular Orbitals

Display Range		- / 211
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-19.17389 Hartree
2	-	2	-19.17371 Hartree
3	-	2	-19.14191 Hartree
4	-	2	-14.56590 Hartree
5	-	2	-14.40320 Hartree
6	-	2	-10.31927 Hartree
7	-	2	-10.26901 Hartree
8	-	2	-10.24767 Hartree
9	-	2	-10.22288 Hartree
10	-	2	-10.22126 Hartree
11	-	2	-10.21924 Hartree
12	-	2	-10.21430 Hartree
13	-	2	-10.20922 Hartree
14	-	2	-1.21669 Hartree
15	-	2	-1.06204 Hartree
16	-	2	-1.04348 Hartree
17	-	2	-0.96813 Hartree
18	-	2	-0.88597 Hartree
19	-	2	-0.80921 Hartree
20	-	2	-0.77684 Hartree
21	-	2	-0.76198 Hartree
22	-	2	-0.70122 Hartree
23	-	2	-0.65313 Hartree
24	-	2	-0.61791 Hartree
25	-	2	-0.59071 Hartree
26	-	2	-0.56606 Hartree
27	-	2	-0.54552 Hartree
28	-	2	-0.52523 Hartree
29	-	2	-0.50912 Hartree
30	-	2	-0.49930 Hartree
31	-	2	-0.47474 Hartree
32	-	2	-0.46780 Hartree
33	-	2	-0.46517 Hartree
34	-	2	-0.44873 Hartree
35	-	2	-0.44305 Hartree
36	-	2	-0.42341 Hartree
37	-	2	-0.42024 Hartree
38	-	2	-0.41381 Hartree
39	-	2	-0.38005 Hartree
40	-	2	-0.37454 Hartree
41	-	2	-0.33174 Hartree
42	-	2	-0.30348 Hartree
43	-	2	-0.30219 Hartree
44	-	2	-0.28443 Hartree
45	-	2	-0.27880 Hartree
46	-	2	-0.27448 Hartree
47	-	2	-0.24838 Hartree
48	-	0	-0.08443 Hartree
49	-	0	-0.02648 Hartree
50	-	0	-0.01570 Hartree
51	-	0	0.03200 Hartree
52	-	0	0.04614 Hartree
53	-	0	0.08382 Hartree
54	-	0	0.11083 Hartree
55	-	0	0.12940 Hartree
56	-	0	0.14300 Hartree
57	-	0	0.14944 Hartree
58	-	0	0.15811 Hartree
59	-	0	0.16274 Hartree
60	-	0	0.17802 Hartree
61	-	0	0.19723 Hartree
62	-	0	0.20714 Hartree
63	-	0	0.22432 Hartree
64	-	0	0.26804 Hartree
65	-	0	0.27398 Hartree
66	-	0	0.28325 Hartree
67	-	0	0.29948 Hartree
68	-	0	0.31217 Hartree
69	-	0	0.35658 Hartree
70	-	0	0.36183 Hartree
71	-	0	0.40743 Hartree
72	-	0	0.47638 Hartree
73	-	0	0.48672 Hartree
74	-	0	0.49054 Hartree
75	-	0	0.50515 Hartree
76	-	0	0.51398 Hartree
77	-	0	0.51608 Hartree
78	-	0	0.53604 Hartree
79	-	0	0.55233 Hartree
80	-	0	0.55635 Hartree
81	-	0	0.56632 Hartree
82	-	0	0.56974 Hartree
83	-	0	0.57555 Hartree
84	-	0	0.58990 Hartree
85	-	0	0.60379 Hartree
86	-	0	0.60767 Hartree
87	-	0	0.63374 Hartree
88	-	0	0.64177 Hartree
89	-	0	0.65583 Hartree
90	-	0	0.68316 Hartree
91	-	0	0.70747 Hartree
92	-	0	0.71933 Hartree
93	-	0	0.73491 Hartree
94	-	0	0.76677 Hartree
95	-	0	0.77067 Hartree
96	-	0	0.78670 Hartree
97	-	0	0.80136 Hartree
98	-	0	0.81078 Hartree
99	-	0	0.81507 Hartree
100	-	0	0.81942 Hartree
101	-	0	0.84057 Hartree
102	-	0	0.85242 Hartree
103	-	0	0.86268 Hartree
104	-	0	0.87471 Hartree
105	-	0	0.88470 Hartree
106	-	0	0.92555 Hartree
107	-	0	0.93016 Hartree
108	-	0	0.93613 Hartree
109	-	0	0.95366 Hartree
110	-	0	0.95589 Hartree
111	-	0	0.97162 Hartree
112	-	0	0.98606 Hartree
113	-	0	0.99428 Hartree
114	-	0	1.00682 Hartree
115	-	0	1.01904 Hartree
116	-	0	1.06403 Hartree
117	-	0	1.08695 Hartree
118	-	0	1.11568 Hartree
119	-	0	1.14660 Hartree
120	-	0	1.18570 Hartree
121	-	0	1.21137 Hartree
122	-	0	1.21518 Hartree
123	-	0	1.23644 Hartree
124	-	0	1.26114 Hartree
125	-	0	1.28647 Hartree
126	-	0	1.29902 Hartree
127	-	0	1.31789 Hartree
128	-	0	1.35191 Hartree
129	-	0	1.36044 Hartree
130	-	0	1.39173 Hartree
131	-	0	1.41880 Hartree
132	-	0	1.42280 Hartree
133	-	0	1.44337 Hartree
134	-	0	1.44692 Hartree
135	-	0	1.46252 Hartree
136	-	0	1.47701 Hartree
137	-	0	1.48416 Hartree
138	-	0	1.55571 Hartree
139	-	0	1.57623 Hartree
140	-	0	1.65079 Hartree
141	-	0	1.69415 Hartree
142	-	0	1.71552 Hartree
143	-	0	1.73184 Hartree
144	-	0	1.73964 Hartree
145	-	0	1.76919 Hartree
146	-	0	1.78391 Hartree
147	-	0	1.78723 Hartree
148	-	0	1.81332 Hartree
149	-	0	1.81413 Hartree
150	-	0	1.81653 Hartree
151	-	0	1.84964 Hartree
152	-	0	1.85193 Hartree
153	-	0	1.89074 Hartree
154	-	0	1.89508 Hartree
155	-	0	1.91391 Hartree
156	-	0	1.95056 Hartree
157	-	0	1.95578 Hartree
158	-	0	1.97571 Hartree
159	-	0	2.01232 Hartree
160	-	0	2.02664 Hartree
161	-	0	2.06581 Hartree
162	-	0	2.07298 Hartree
163	-	0	2.11911 Hartree
164	-	0	2.13720 Hartree
165	-	0	2.14231 Hartree
166	-	0	2.15004 Hartree
167	-	0	2.15534 Hartree
168	-	0	2.18227 Hartree
169	-	0	2.20760 Hartree
170	-	0	2.24899 Hartree
171	-	0	2.28236 Hartree
172	-	0	2.30641 Hartree
173	-	0	2.31852 Hartree
174	-	0	2.32712 Hartree
175	-	0	2.38776 Hartree
176	-	0	2.40673 Hartree
177	-	0	2.42930 Hartree
178	-	0	2.47373 Hartree
179	-	0	2.52124 Hartree
180	-	0	2.54386 Hartree
181	-	0	2.58288 Hartree
182	-	0	2.62912 Hartree
183	-	0	2.64642 Hartree
184	-	0	2.66988 Hartree
185	-	0	2.71120 Hartree
186	-	0	2.71397 Hartree
187	-	0	2.76470 Hartree
188	-	0	2.77688 Hartree
189	-	0	2.82679 Hartree
190	-	0	2.87548 Hartree
191	-	0	2.90154 Hartree
192	-	0	2.91467 Hartree
193	-	0	2.93859 Hartree
194	-	0	2.97325 Hartree
195	-	0	3.07011 Hartree
196	-	0	3.14908 Hartree
197	-	0	3.27779 Hartree
198	-	0	3.42420 Hartree
199	-	0	3.72808 Hartree
200	-	0	3.90241 Hartree
201	-	0	3.97564 Hartree
202	-	0	4.02111 Hartree
203	-	0	4.07114 Hartree
204	-	0	4.09081 Hartree
205	-	0	4.09448 Hartree
206	-	0	4.15167 Hartree
207	-	0	4.18422 Hartree
208	-	0	4.30444 Hartree
209	-	0	4.36770 Hartree
210	-	0	4.49257 Hartree
211	-	0	4.72352 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.76805
2	C	0.69831
3	N	-0.62936
4	C	0.18314
5	C	-0.26450
6	C	-0.20255
7	C	0.03381
8	C	-0.19615
9	C	-0.25842
10	H	0.28591
11	H	0.27737
12	N	0.51009
13	O	-0.38677
14	O	-0.39142
15	H	0.27708
16	H	0.24009
17	H	0.42158
18	O	-0.59628
19	H	0.27005
20	H	0.23334
21	H	0.26272

Natural Atomic Orbitals

Display Range		- / 211
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999997121	-10.214276341 Hartree
2	C1 Val(2s)	1.138794211	-0.233132126 Hartree
3	C1 Ryd(3s)	0.000282743	1.405152371 Hartree
4	C1 Ryd(4s)	0.000016398	4.084128842 Hartree
5	C1 Val(2p)	1.138249396	-0.108879432 Hartree
6	C1 Ryd(3p)	0.001230603	0.546848169 Hartree
7	C1 Val(2p)	1.225141518	-0.114458584 Hartree
8	C1 Ryd(3p)	0.001531720	0.623240476 Hartree
9	C1 Val(2p)	1.258304983	-0.123572733 Hartree
10	C1 Ryd(3p)	0.000330544	0.606438170 Hartree
11	C1 Ryd(3d)	0.000750808	2.096197609 Hartree
12	C1 Ryd(3d)	0.000535235	1.896300792 Hartree
13	C1 Ryd(3d)	0.000775330	1.964877575 Hartree
14	C1 Ryd(3d)	0.000964884	2.089310101 Hartree
15	C1 Ryd(3d)	0.001141405	2.075003039 Hartree
16	C2 Cor(1s)	1.999996834	-10.319242437 Hartree
17	C2 Val(2s)	0.788270194	-0.107889514 Hartree
18	C2 Ryd(3s)	0.003646824	1.294172200 Hartree
19	C2 Ryd(4s)	0.000314058	3.463755511 Hartree
20	C2 Val(2p)	0.913986501	-0.028395489 Hartree
21	C2 Ryd(3p)	0.005854317	0.820759204 Hartree
22	C2 Val(2p)	0.768692911	0.042923154 Hartree
23	C2 Ryd(3p)	0.017451138	0.745635202 Hartree
24	C2 Val(2p)	0.792391001	-0.135710217 Hartree
25	C2 Ryd(3p)	0.001823699	0.577244877 Hartree
26	C2 Ryd(3d)	0.003900229	2.509977278 Hartree
27	C2 Ryd(3d)	0.000791434	1.890226537 Hartree
28	C2 Ryd(3d)	0.002607090	2.116996348 Hartree
29	C2 Ryd(3d)	0.001537802	2.443532587 Hartree
30	C2 Ryd(3d)	0.000424769	2.267764011 Hartree
31	N3 Cor(1s)	1.999999816	-14.403154011 Hartree
32	N3 Val(2s)	1.254539021	-0.452270183 Hartree
33	N3 Ryd(3s)	0.000710240	1.600976196 Hartree
34	N3 Ryd(4s)	0.000037349	3.945977720 Hartree
35	N3 Val(2p)	1.308501612	-0.240238955 Hartree
36	N3 Ryd(3p)	0.001629602	1.136077169 Hartree
37	N3 Val(2p)	1.391787217	-0.265246233 Hartree
38	N3 Ryd(3p)	0.002668025	1.409862374 Hartree
39	N3 Val(2p)	1.663503080	-0.284252868 Hartree
40	N3 Ryd(3p)	0.002150551	0.767850197 Hartree
41	N3 Ryd(3d)	0.000934047	2.366851389 Hartree
42	N3 Ryd(3d)	0.000473257	1.859731162 Hartree
43	N3 Ryd(3d)	0.000159079	1.715844473 Hartree
44	N3 Ryd(3d)	0.001085900	2.414033037 Hartree
45	N3 Ryd(3d)	0.001185448	2.176511094 Hartree
46	C4 Cor(1s)	1.999997399	-10.268986202 Hartree
47	C4 Val(2s)	0.845075683	-0.089990809 Hartree
48	C4 Ryd(3s)	0.000793239	0.996756874 Hartree
49	C4 Ryd(4s)	0.000083780	4.169988112 Hartree
50	C4 Val(2p)	0.882823741	-0.015749327 Hartree
51	C4 Ryd(3p)	0.004679466	1.012230560 Hartree
52	C4 Val(2p)	1.102689945	-0.046266349 Hartree
53	C4 Ryd(3p)	0.005696776	1.033272327 Hartree
54	C4 Val(2p)	0.969653998	-0.136672602 Hartree
55	C4 Ryd(3p)	0.000943856	0.643571628 Hartree
56	C4 Ryd(3d)	0.000818323	2.498403233 Hartree
57	C4 Ryd(3d)	0.001286272	1.918482120 Hartree
58	C4 Ryd(3d)	0.000681249	1.901714155 Hartree
59	C4 Ryd(3d)	0.001119653	2.434323904 Hartree
60	C4 Ryd(3d)	0.000518741	2.310778228 Hartree
61	C5 Cor(1s)	1.999997809	-10.221297428 Hartree
62	C5 Val(2s)	0.953460161	-0.117786834 Hartree
63	C5 Ryd(3s)	0.000548857	1.257019895 Hartree
64	C5 Ryd(4s)	0.000076498	4.035408221 Hartree
65	C5 Val(2p)	1.084741484	-0.039469834 Hartree
66	C5 Ryd(3p)	0.003635657	0.766761985 Hartree
67	C5 Val(2p)	1.163540639	-0.071693688 Hartree
68	C5 Ryd(3p)	0.004478139	1.053867947 Hartree
69	C5 Val(2p)	1.050022034	-0.136075976 Hartree
70	C5 Ryd(3p)	0.000618944	0.597079650 Hartree
71	C5 Ryd(3d)	0.000989973	2.342972931 Hartree
72	C5 Ryd(3d)	0.000490378	1.896700481 Hartree
73	C5 Ryd(3d)	0.000364355	1.790467173 Hartree
74	C5 Ryd(3d)	0.000760798	2.379178737 Hartree
75	C5 Ryd(3d)	0.000774269	2.255404817 Hartree
76	C6 Cor(1s)	1.999997683	-10.222803615 Hartree
77	C6 Val(2s)	0.961949210	-0.110451479 Hartree
78	C6 Ryd(3s)	0.000634655	1.276734048 Hartree
79	C6 Ryd(4s)	0.000067113	4.006547917 Hartree
80	C6 Val(2p)	1.121855367	-0.044053696 Hartree
81	C6 Ryd(3p)	0.005153974	0.899963697 Hartree
82	C6 Val(2p)	1.155093989	-0.057207564 Hartree
83	C6 Ryd(3p)	0.004759277	0.941970410 Hartree
84	C6 Val(2p)	0.948815935	-0.126483055 Hartree
85	C6 Ryd(3p)	0.000649750	0.602921088 Hartree
86	C6 Ryd(3d)	0.000974379	2.346203553 Hartree
87	C6 Ryd(3d)	0.000588952	1.859298043 Hartree
88	C6 Ryd(3d)	0.000461993	1.834054865 Hartree
89	C6 Ryd(3d)	0.000769331	2.390775639 Hartree
90	C6 Ryd(3d)	0.000776906	2.259673162 Hartree
91	C7 Cor(1s)	1.999997709	-10.247639219 Hartree
92	C7 Val(2s)	0.879572802	-0.104826722 Hartree
93	C7 Ryd(3s)	0.000828376	1.086920015 Hartree
94	C7 Ryd(4s)	0.000061131	4.089707044 Hartree
95	C7 Val(2p)	0.870110301	-0.039448921 Hartree
96	C7 Ryd(3p)	0.005114351	0.982723988 Hartree
97	C7 Val(2p)	1.103095694	-0.042030625 Hartree
98	C7 Ryd(3p)	0.007529673	1.074705301 Hartree
99	C7 Val(2p)	1.094842441	-0.141167633 Hartree
100	C7 Ryd(3p)	0.001055982	0.655644155 Hartree
101	C7 Ryd(3d)	0.000816889	2.508666721 Hartree
102	C7 Ryd(3d)	0.000464890	1.905577647 Hartree
103	C7 Ryd(3d)	0.000681185	1.917798065 Hartree
104	C7 Ryd(3d)	0.001443977	2.452342198 Hartree
105	C7 Ryd(3d)	0.000576994	2.328343835 Hartree
106	C8 Cor(1s)	1.999997689	-10.219216685 Hartree
107	C8 Val(2s)	0.965261301	-0.108530007 Hartree
108	C8 Ryd(3s)	0.000580347	1.301873256 Hartree
109	C8 Ryd(4s)	0.000072098	4.001545621 Hartree
110	C8 Val(2p)	1.084969792	-0.026311206 Hartree
111	C8 Ryd(3p)	0.004619975	0.818178811 Hartree
112	C8 Val(2p)	1.191667241	-0.064449453 Hartree
113	C8 Ryd(3p)	0.004942453	1.043391486 Hartree
114	C8 Val(2p)	0.939858684	-0.122554223 Hartree
115	C8 Ryd(3p)	0.000604946	0.609312032 Hartree
116	C8 Ryd(3d)	0.001047973	2.364906385 Hartree
117	C8 Ryd(3d)	0.000612937	1.896807494 Hartree
118	C8 Ryd(3d)	0.000426079	1.805586251 Hartree
119	C8 Ryd(3d)	0.000718254	2.389809650 Hartree
120	C8 Ryd(3d)	0.000766907	2.260689384 Hartree
121	C9 Cor(1s)	1.999997608	-10.209214043 Hartree
122	C9 Val(2s)	0.962874822	-0.105531531 Hartree
123	C9 Ryd(3s)	0.000640765	1.249511096 Hartree
124	C9 Ryd(4s)	0.000066517	4.058304952 Hartree
125	C9 Val(2p)	1.118657285	-0.036756699 Hartree
126	C9 Ryd(3p)	0.004302446	0.931688859 Hartree
127	C9 Val(2p)	1.153152478	-0.046809578 Hartree
128	C9 Ryd(3p)	0.004530623	0.984358805 Hartree
129	C9 Val(2p)	1.010018536	-0.121576177 Hartree
130	C9 Ryd(3p)	0.000753989	0.615466852 Hartree
131	C9 Ryd(3d)	0.000995310	2.356149730 Hartree
132	C9 Ryd(3d)	0.000455709	1.872002413 Hartree
133	C9 Ryd(3d)	0.000426374	1.833109924 Hartree
134	C9 Ryd(3d)	0.000790856	2.415486254 Hartree
135	C9 Ryd(3d)	0.000753818	2.271607166 Hartree
136	H10 Val(1s)	0.712642378	0.130081944 Hartree
137	H10 Ryd(2s)	0.001443916	0.664650255 Hartree
138	H11 Val(1s)	0.721393690	0.110005996 Hartree
139	H11 Ryd(2s)	0.001234983	0.600823853 Hartree
140	N12 Cor(1s)	1.999999704	-14.565859739 Hartree
141	N12 Val(2s)	1.091713740	-0.439265573 Hartree
142	N12 Ryd(3s)	0.004279501	1.553865931 Hartree
143	N12 Ryd(4s)	0.000423661	3.632897677 Hartree
144	N12 Val(2p)	1.184454228	-0.256019039 Hartree
145	N12 Ryd(3p)	0.010700459	0.934773752 Hartree
146	N12 Val(2p)	0.990629375	-0.206130567 Hartree
147	N12 Ryd(3p)	0.016133000	1.158855219 Hartree
148	N12 Val(2p)	1.173445406	-0.308214191 Hartree
149	N12 Ryd(3p)	0.001008183	0.739985245 Hartree
150	N12 Ryd(3d)	0.004360968	2.450352974 Hartree
151	N12 Ryd(3d)	0.001306070	1.848475373 Hartree
152	N12 Ryd(3d)	0.005246932	2.007554608 Hartree
153	N12 Ryd(3d)	0.005641926	2.454508226 Hartree
154	N12 Ryd(3d)	0.000564866	2.236561643 Hartree
155	O13 Cor(1s)	1.999998704	-19.173660155 Hartree
156	O13 Val(2s)	1.751233800	-0.714063212 Hartree
157	O13 Ryd(3s)	0.001356652	1.813280915 Hartree
158	O13 Ryd(4s)	0.000041768	3.295751303 Hartree
159	O13 Val(2p)	1.823203319	-0.275335426 Hartree
160	O13 Ryd(3p)	0.001606768	1.148490611 Hartree
161	O13 Val(2p)	1.349784277	-0.239540519 Hartree
162	O13 Ryd(3p)	0.000797040	1.156876192 Hartree
163	O13 Val(2p)	1.446623789	-0.267346053 Hartree
164	O13 Ryd(3p)	0.001688933	0.979554090 Hartree
165	O13 Ryd(3d)	0.002856270	2.377725725 Hartree
166	O13 Ryd(3d)	0.000643760	1.841890845 Hartree
167	O13 Ryd(3d)	0.002947662	2.049204334 Hartree
168	O13 Ryd(3d)	0.003115999	2.389276311 Hartree
169	O13 Ryd(3d)	0.000874484	2.067441778 Hartree
170	O14 Cor(1s)	1.999998717	-19.173479278 Hartree
171	O14 Val(2s)	1.751797353	-0.714755960 Hartree
172	O14 Ryd(3s)	0.001302064	1.806800249 Hartree
173	O14 Ryd(4s)	0.000041871	3.292022047 Hartree
174	O14 Val(2p)	1.697133855	-0.266096922 Hartree
175	O14 Ryd(3p)	0.001224146	1.163137655 Hartree
176	O14 Val(2p)	1.476088913	-0.249297668 Hartree
177	O14 Ryd(3p)	0.001198376	1.147284849 Hartree
178	O14 Val(2p)	1.450548339	-0.267776627 Hartree
179	O14 Ryd(3p)	0.001684546	0.978947133 Hartree
180	O14 Ryd(3d)	0.002898308	2.461451308 Hartree
181	O14 Ryd(3d)	0.001440260	1.896502830 Hartree
182	O14 Ryd(3d)	0.002128596	1.993879000 Hartree
183	O14 Ryd(3d)	0.003054521	2.301594076 Hartree
184	O14 Ryd(3d)	0.000878047	2.067597309 Hartree
185	H15 Val(1s)	0.721647527	0.104118270 Hartree
186	H15 Ryd(2s)	0.001272236	0.593785821 Hartree
187	H16 Val(1s)	0.759020501	0.066476507 Hartree
188	H16 Ryd(2s)	0.000889513	0.573869319 Hartree
189	H17 Val(1s)	0.576765232	0.100321698 Hartree
190	H17 Ryd(2s)	0.001659148	0.618852296 Hartree
191	O18 Cor(1s)	1.999998936	-19.141742118 Hartree
192	O18 Val(2s)	1.698612856	-0.669984585 Hartree
193	O18 Ryd(3s)	0.000530763	1.928459114 Hartree
194	O18 Ryd(4s)	0.000045337	3.648152102 Hartree
195	O18 Val(2p)	1.854070706	-0.259088669 Hartree
196	O18 Ryd(3p)	0.001665377	1.256366490 Hartree
197	O18 Val(2p)	1.581914091	-0.284393075 Hartree
198	O18 Ryd(3p)	0.000316556	1.307516808 Hartree
199	O18 Val(2p)	1.445619335	-0.248718848 Hartree
200	O18 Ryd(3p)	0.000712531	1.019867168 Hartree
201	O18 Ryd(3d)	0.003688708	2.152227134 Hartree
202	O18 Ryd(3d)	0.000051611	1.814987891 Hartree
203	O18 Ryd(3d)	0.003949009	1.990346120 Hartree
204	O18 Ryd(3d)	0.003928282	2.425657499 Hartree
205	O18 Ryd(3d)	0.001174693	2.065423385 Hartree
206	H19 Val(1s)	0.729027703	0.089181009 Hartree
207	H19 Ryd(2s)	0.000919068	0.629109710 Hartree
208	H20 Val(1s)	0.765819023	0.056089305 Hartree
209	H20 Ryd(2s)	0.000840935	0.638777924 Hartree
210	H21 Val(1s)	0.736742984	0.070276661 Hartree
211	H21 Ryd(2s)	0.000536431	0.628387117 Hartree

Natural Hybrid Orbitals

Display Range		- / 211
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999997121	-10.214276341 Hartree
2	CR(1)C2 s(100.00%)	1.999996834	-10.319242437 Hartree
3	CR(1)N3 s(100.00%)	1.999999816	-14.403154011 Hartree
4	CR(1)C4 s(100.00%)	1.999997399	-10.268986202 Hartree
5	CR(1)C5 s(100.00%)	1.999997809	-10.221297428 Hartree
6	CR(1)C6 s(100.00%)	1.999997683	-10.222803615 Hartree
7	CR(1)C7 s(100.00%)	1.999997709	-10.247639219 Hartree
8	CR(1)C8 s(100.00%)	1.999997689	-10.219216685 Hartree
9	CR(1)C9 s(100.00%)	1.999997608	-10.209214043 Hartree
10	CR(1)N12 s(100.00%)	1.999999704	-14.565859739 Hartree
11	CR(1)O13 s(100.00%)	1.999998704	-19.173660155 Hartree
12	CR(1)O14 s(100.00%)	1.999998717	-19.173479278 Hartree
13	CR(1)O18 s(100.00%)	1.999998936	-19.141742118 Hartree
14	LP(1)N3 s(0.01%)p1.00(99.99%)d0.00(0.00%)	1.663754780	-0.284579191 Hartree
15	LP(1)N12 s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.174336028	-0.309921684 Hartree
16	LP(1)O13 s(75.14%)p0.33(24.84%)d0.00(0.02%)	1.981545776	-0.654746388 Hartree
17	LP(2)O13 s(0.15%)p99.99(99.70%)d1.02(0.15%)	1.898583902	-0.283479921 Hartree
18	LP(1)O14 s(75.18%)p0.33(24.80%)d0.00(0.02%)	1.981563486	-0.655421250 Hartree
19	LP(2)O14 s(0.16%)p99.99(99.69%)d0.94(0.15%)	1.899178464	-0.283938801 Hartree
20	LP(1)O18 s(58.65%)p0.70(41.30%)d0.00(0.05%)	1.974605570	-0.554469285 Hartree
21	LP(2)O18 s(0.01%)p1.00(99.80%)d0.00(0.19%)	1.860952796	-0.261575071 Hartree
22	BD(1)C1(C2) 1s(26.77%)p2.73(73.16%)d0.00(0.07%)	1.037707767	-0.114440975 Hartree
23	BD(1)C2(C1) 2s(36.22%)p1.76(63.72%)d0.00(0.06%)	1.003967328	-0.113855399 Hartree
24	BD(1)C1(H19) 1s(24.57%)p3.07(75.35%)d0.00(0.07%)	1.258053710	-0.147671181 Hartree
25	BD(1)H19(C1) 19s(100.00%)	0.729027579	0.089426095 Hartree
26	BD(1)C1(H20) 1s(24.79%)p3.03(75.13%)d0.00(0.08%)	1.227646229	-0.150290518 Hartree
27	BD(1)H20(C1) 20s(100.00%)	0.765818378	0.056619633 Hartree
28	BD(1)C1(H21) 1s(23.83%)p3.19(76.09%)d0.00(0.08%)	1.241606627	-0.151676029 Hartree
29	BD(1)H21(C1) 21s(100.00%)	0.736742936	0.070425911 Hartree
30	BD(1)C2(N3) 2s(30.64%)p2.26(69.23%)d0.00(0.13%)	0.773443968	-0.011673004 Hartree
31	BD(1)N3(C2) 3s(36.56%)p1.73(63.38%)d0.00(0.06%)	1.300796517	-0.312758192 Hartree
32	BD(1)C2(O18) 2s(32.93%)p2.03(66.92%)d0.00(0.15%)	0.699660160	0.064190177 Hartree
33	BD(1)O18(C2) 18s(41.15%)p1.42(58.53%)d0.01(0.32%)	1.309416511	-0.393981993 Hartree
34	BD(2)C2(O18) 2s(0.11%)p99.99(99.64%)d2.15(0.24%)	0.792052751	-0.132466994 Hartree
35	BD(2)O18(C2) 18s(0.18%)p99.99(99.54%)d1.57(0.28%)	1.448857341	-0.249692458 Hartree
36	BD(1)N3(C4) 3s(37.02%)p1.70(62.92%)d0.00(0.06%)	1.233878217	-0.292072708 Hartree
37	BD(1)C4(N3) 4s(28.24%)p2.54(71.66%)d0.00(0.10%)	0.781063290	-0.027096177 Hartree
38	BD(1)N3(H17) 3s(26.31%)p2.80(73.61%)d0.00(0.08%)	1.423119753	-0.346166680 Hartree
39	BD(1)H17(N3) 17s(100.00%)	0.576748107	0.103812866 Hartree
40	BD(1)C4(C5) 4s(35.12%)p1.85(64.83%)d0.00(0.05%)	1.020486573	-0.056272120 Hartree
41	BD(1)C5(C4) 5s(34.68%)p1.88(65.25%)d0.00(0.07%)	0.975709179	-0.036126541 Hartree
42	BD(1)C4(C9) 4s(36.50%)p1.74(63.46%)d0.00(0.04%)	1.032019940	-0.058316294 Hartree
43	BD(1)C9(C4) 9s(33.56%)p1.98(66.37%)d0.00(0.07%)	0.965128694	-0.020936760 Hartree
44	BD(2)C4(C9) 4s(0.00%)p1.00(99.97%)d0.00(0.03%)	0.969560055	-0.137323900 Hartree
45	BD(2)C9(C4) 9s(0.00%)p1.00(99.95%)d0.00(0.05%)	1.010491867	-0.121412163 Hartree
46	BD(1)C5(C6) 5s(36.36%)p1.75(63.58%)d0.00(0.06%)	0.995725202	-0.025588428 Hartree
47	BD(1)C6(C5) 6s(35.84%)p1.79(64.10%)d0.00(0.06%)	0.991663739	-0.020551686 Hartree
48	BD(2)C5(C6) 5s(0.00%)p1.00(99.96%)d0.00(0.04%)	1.050440648	-0.136275966 Hartree
49	BD(2)C6(C5) 6s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.949131693	-0.126250520 Hartree
50	BD(1)C5(H16) 5s(28.86%)p2.46(71.07%)d0.00(0.07%)	1.234612556	-0.151202354 Hartree
51	BD(1)H16(C5) 16s(100.00%)	0.759019137	0.067190969 Hartree
52	BD(1)C6(C7) 6s(34.19%)p1.92(65.74%)d0.00(0.07%)	0.980630090	-0.025419120 Hartree
53	BD(1)C7(C6) 7s(37.27%)p1.68(62.69%)d0.00(0.05%)	1.017309315	-0.046990360 Hartree
54	BD(1)C6(H15) 6s(29.89%)p2.34(70.04%)d0.00(0.07%)	1.271046666	-0.149451584 Hartree
55	BD(1)H15(C6) 15s(100.00%)	0.721642491	0.105560533 Hartree
56	BD(1)C7(C8) 7s(37.52%)p1.66(62.43%)d0.00(0.05%)	1.022083081	-0.046413679 Hartree
57	BD(1)C8(C7) 8s(34.20%)p1.92(65.72%)d0.00(0.07%)	0.977034893	-0.021161705 Hartree
58	BD(2)C7(C8) 7s(0.00%)p1.00(99.99%)d0.00(0.01%)	1.094848099	-0.141602571 Hartree
59	BD(2)C8(C7) 8s(0.00%)p1.00(99.94%)d0.00(0.06%)	0.940056879	-0.121270256 Hartree
60	BD(1)C7(N12) 7s(25.11%)p2.98(74.75%)d0.01(0.14%)	0.815650595	-0.080597023 Hartree
61	BD(1)N12(C7) 12s(36.67%)p1.73(63.28%)d0.00(0.05%)	1.275638251	-0.362794564 Hartree
62	BD(1)C8(C9) 8s(35.97%)p1.78(63.97%)d0.00(0.06%)	0.998092447	-0.018118907 Hartree
63	BD(1)C9(C8) 9s(35.68%)p1.80(64.26%)d0.00(0.06%)	0.989662114	-0.014064320 Hartree
64	BD(1)C8(H11) 8s(29.75%)p2.36(70.18%)d0.00(0.07%)	1.271020025	-0.143927654 Hartree
65	BD(1)H11(C8) 11s(100.00%)	0.721388616	0.111456171 Hartree
66	BD(1)C9(H10) 9s(30.69%)p2.26(69.24%)d0.00(0.07%)	1.284394381	-0.137154537 Hartree
67	BD(1)H10(C9) 10s(100.00%)	0.712632053	0.132192311 Hartree
68	BD(1)N12(O13) 12s(31.58%)p2.16(68.31%)d0.00(0.11%)	1.000419745	-0.261939748 Hartree
69	BD(1)O13(N12) 13s(24.77%)p3.02(74.91%)d0.01(0.32%)	1.052055337	-0.280565014 Hartree
70	BD(1)N12(O14) 12s(31.54%)p2.17(68.35%)d0.00(0.11%)	1.000957965	-0.262686106 Hartree
71	BD(1)O14(N12) 14s(24.71%)p3.03(74.97%)d0.01(0.32%)	1.052174869	-0.280781250 Hartree
72	BD(1)O13(O14) 13s(0.00%)p1.00(99.80%)d0.00(0.20%)	1.449442673	-0.268961881 Hartree
73	BD(1)O14(O13) 14s(0.00%)p1.00(99.81%)d0.00(0.19%)	1.453348289	-0.269369121 Hartree
74	RY(1)C1 s(2.74%)p34.81(95.30%)d0.72(1.96%)	0.001730872	0.681286305 Hartree
75	RY(2)C1 s(33.59%)p1.42(47.57%)d0.56(18.84%)	0.000650991	1.112154976 Hartree
76	RY(3)C1 s(0.55%)p99.99(64.58%)d63.92(34.87%)	0.000416954	1.105034372 Hartree
77	RY(4)C1 s(0.64%)p48.57(31.24%)d99.99(68.12%)	0.000104126	1.523356563 Hartree
78	RY(5)C1 s(3.03%)p10.48(31.75%)d21.53(65.22%)	0.000076558	1.626679508 Hartree
79	RY(6)C1 s(63.25%)p0.24(15.03%)d0.34(21.72%)	0.000033534	2.191966517 Hartree
80	RY(7)C1 s(3.83%)p0.53(2.03%)d24.59(94.14%)	0.000016851	2.062533626 Hartree
81	RY(8)C1 s(47.83%)p0.07(3.56%)d1.02(48.61%)	0.000004813	2.405401552 Hartree
82	RY(9)C1 s(34.56%)p0.21(7.16%)d1.69(58.28%)	0.000000632	2.558118087 Hartree
83	RY(10)C1 s(10.01%)p0.21(2.06%)d8.78(87.93%)	0.000000113	2.105001468 Hartree
84	RY(1)C2 s(11.87%)p7.40(87.84%)d0.02(0.29%)	0.016287413	0.778252170 Hartree
85	RY(2)C2 s(2.95%)p21.20(62.58%)d11.68(34.47%)	0.007846237	1.349753069 Hartree
86	RY(3)C2 s(0.02%)p99.99(22.83%)d99.99(77.15%)	0.003816989	1.750170668 Hartree
87	RY(4)C2 s(3.59%)p10.18(36.52%)d16.70(59.89%)	0.002078033	1.908054722 Hartree
88	RY(5)C2 s(7.41%)p6.09(45.19%)d6.39(47.40%)	0.001112089	1.257838284 Hartree
89	RY(6)C2 s(29.24%)p0.25(7.42%)d2.17(63.34%)	0.000859582	1.833962206 Hartree
90	RY(7)C2 s(47.34%)p0.18(8.64%)d0.93(44.01%)	0.000230239	1.472779034 Hartree
91	RY(8)C2 s(96.02%)p0.03(3.04%)d0.01(0.94%)	0.000194958	3.876314026 Hartree
92	RY(9)C2 s(1.03%)p25.45(26.25%)d70.51(72.72%)	0.000141058	1.605383721 Hartree
93	RY(10)C2 s(0.62%)p0.28(0.17%)d99.99(99.21%)	0.000001161	2.262289009 Hartree
94	RY(1)N3 s(10.62%)p7.92(84.08%)d0.50(5.30%)	0.003018657	1.432928973 Hartree
95	RY(2)N3 s(0.10%)p99.99(91.54%)d84.84(8.36%)	0.002163213	0.839620737 Hartree
96	RY(3)N3 s(12.66%)p6.09(77.14%)d0.81(10.20%)	0.001797576	1.440511273 Hartree
97	RY(4)N3 s(0.06%)p58.17(3.59%)d99.99(96.34%)	0.000386081	1.821822888 Hartree
98	RY(5)N3 s(43.90%)p0.19(8.19%)d1.09(47.91%)	0.000291048	2.048527094 Hartree
99	RY(6)N3 s(26.17%)p0.71(18.56%)d2.11(55.26%)	0.000088000	1.798401345 Hartree
100	RY(7)N3 s(22.50%)p0.42(9.35%)d3.03(68.15%)	0.000040314	2.537176375 Hartree
101	RY(8)N3 s(37.63%)p0.07(2.57%)d1.59(59.81%)	0.000014412	2.512727511 Hartree
102	RY(9)N3 s(17.54%)p0.25(4.41%)d4.45(78.05%)	0.000013105	2.084034406 Hartree
103	RY(10)N3 s(28.93%)p0.02(0.67%)d2.43(70.40%)	0.000002754	2.871532740 Hartree
104	RY(1)C4 s(0.06%)p99.99(95.44%)d75.29(4.50%)	0.006375960	1.145557208 Hartree
105	RY(2)C4 s(3.20%)p26.71(85.57%)d3.50(11.22%)	0.003617002	1.240559230 Hartree
106	RY(3)C4 s(0.01%)p1.00(36.21%)d1.76(63.78%)	0.002020783	1.460084506 Hartree
107	RY(4)C4 s(0.00%)p1.00(0.34%)d99.99(99.66%)	0.000749598	1.891720294 Hartree
108	RY(5)C4 s(80.70%)p0.10(8.47%)d0.13(10.84%)	0.000411361	1.027133056 Hartree
109	RY(6)C4 s(0.33%)p99.99(63.18%)d99.99(36.49%)	0.000239493	1.119167048 Hartree
110	RY(7)C4 s(35.08%)p0.12(4.21%)d1.73(60.70%)	0.000189351	2.716910668 Hartree
111	RY(8)C4 s(19.47%)p0.20(3.80%)d3.94(76.73%)	0.000104200	2.643114340 Hartree
112	RY(9)C4 s(60.11%)p0.05(2.80%)d0.62(37.09%)	0.000022119	3.336924126 Hartree
113	RY(10)C4 s(1.17%)p0.06(0.07%)d84.16(98.76%)	0.000004998	2.328680070 Hartree
114	RY(1)C5 s(0.06%)p99.99(93.51%)d99.99(6.43%)	0.004403994	1.227853483 Hartree
115	RY(2)C5 s(0.52%)p99.99(96.79%)d5.23(2.69%)	0.002187805	0.775016692 Hartree
116	RY(3)C5 s(0.00%)p1.00(7.44%)d12.44(92.56%)	0.000557050	1.815964191 Hartree
117	RY(4)C5 s(0.00%)p1.00(85.58%)d0.17(14.42%)	0.000483876	0.750568506 Hartree
118	RY(5)C5 s(99.01%)p0.00(0.45%)d0.01(0.54%)	0.000225274	1.103249100 Hartree
119	RY(6)C5 s(15.98%)p0.16(2.58%)d5.10(81.44%)	0.000087728	2.577522933 Hartree
120	RY(7)C5 s(83.79%)p0.01(1.00%)d0.18(15.21%)	0.000035302	3.867972004 Hartree
121	RY(8)C5 s(0.15%)p37.80(5.78%)d99.99(94.06%)	0.000018322	2.225374817 Hartree
122	RY(9)C5 s(0.00%)p1.00(7.01%)d13.26(92.98%)	0.000012089	1.717868583 Hartree
123	RY(10)C5 s(0.59%)p0.00(0.00%)d99.99(99.41%)	0.000003161	2.297638484 Hartree
124	RY(1)C6 s(0.09%)p99.99(96.93%)d34.98(2.99%)	0.004878448	1.143198380 Hartree
125	RY(2)C6 s(0.10%)p99.99(96.94%)d28.64(2.96%)	0.003408944	0.812227312 Hartree
126	RY(3)C6 s(0.00%)p1.00(28.36%)d2.53(71.64%)	0.000839954	1.535716574 Hartree
127	RY(4)C6 s(0.00%)p1.00(66.21%)d0.51(33.79%)	0.000530007	1.015607926 Hartree
128	RY(5)C6 s(75.79%)p0.00(0.13%)d0.32(24.07%)	0.000232146	1.370607835 Hartree
129	RY(6)C6 s(26.35%)p0.01(0.39%)d2.78(73.25%)	0.000089902	2.137687266 Hartree
130	RY(7)C6 s(0.58%)p9.39(5.43%)d99.99(93.99%)	0.000044326	2.238926768 Hartree
131	RY(8)C6 s(94.93%)p0.00(0.30%)d0.05(4.77%)	0.000038433	4.084241242 Hartree
132	RY(9)C6 s(0.00%)p1.00(5.48%)d17.23(94.52%)	0.000012249	1.744645890 Hartree
133	RY(10)C6 s(2.24%)p0.00(0.01%)d43.70(97.76%)	0.000004233	2.318760346 Hartree
134	RY(1)C7 s(0.00%)p1.00(99.23%)d0.01(0.77%)	0.007416365	1.096910968 Hartree
135	RY(2)C7 s(0.85%)p99.99(89.80%)d11.00(9.35%)	0.005234920	1.171366862 Hartree
136	RY(3)C7 s(0.00%)p1.00(84.98%)d0.18(15.02%)	0.001068151	0.839933582 Hartree
137	RY(4)C7 s(94.82%)p0.02(1.75%)d0.04(3.43%)	0.000883112	1.057789043 Hartree
138	RY(5)C7 s(0.00%)p1.00(0.71%)d99.99(99.29%)	0.000786740	1.909084215 Hartree
139	RY(6)C7 s(0.04%)p19.58(0.79%)d99.99(99.17%)	0.000401282	2.486905811 Hartree
140	RY(7)C7 s(0.00%)p1.00(14.33%)d5.98(85.67%)	0.000346483	1.730361763 Hartree
141	RY(8)C7 s(18.04%)p0.43(7.73%)d4.12(74.24%)	0.000127343	2.574855084 Hartree
142	RY(9)C7 s(84.34%)p0.01(0.71%)d0.18(14.94%)	0.000032194	3.760087698 Hartree
143	RY(10)C7 s(2.01%)p0.06(0.11%)d48.60(97.87%)	0.000007006	2.363263673 Hartree
144	RY(1)C8 s(0.12%)p99.99(96.39%)d28.48(3.49%)	0.004877947	1.181349018 Hartree
145	RY(2)C8 s(0.05%)p99.99(97.30%)d49.09(2.65%)	0.003190215	0.804751658 Hartree
146	RY(3)C8 s(0.00%)p1.00(37.66%)d1.66(62.34%)	0.001017274	1.417973479 Hartree
147	RY(4)C8 s(0.00%)p1.00(56.33%)d0.78(43.67%)	0.000412941	1.150198619 Hartree
148	RY(5)C8 s(87.56%)p0.00(0.12%)d0.14(12.32%)	0.000227957	1.232159170 Hartree
149	RY(6)C8 s(12.95%)p0.08(1.08%)d6.64(85.97%)	0.000120451	2.341507533 Hartree
150	RY(7)C8 s(3.13%)p1.55(4.84%)d29.38(92.02%)	0.000044082	2.202648745 Hartree
151	RY(8)C8 s(94.43%)p0.00(0.37%)d0.06(5.20%)	0.000039435	4.069984516 Hartree
152	RY(9)C8 s(0.00%)p1.00(6.06%)d15.49(93.94%)	0.000010509	1.742179802 Hartree
153	RY(10)C8 s(1.83%)p0.01(0.02%)d53.58(98.14%)	0.000003933	2.331981463 Hartree
154	RY(1)C9 s(0.13%)p99.99(94.12%)d44.79(5.75%)	0.004206826	1.233186085 Hartree
155	RY(2)C9 s(0.10%)p99.99(98.53%)d13.67(1.37%)	0.002977418	0.812521264 Hartree
156	RY(3)C9 s(0.00%)p1.00(82.69%)d0.21(17.30%)	0.000705342	0.814228434 Hartree
157	RY(4)C9 s(0.00%)p1.00(13.09%)d6.64(86.91%)	0.000442493	1.747471687 Hartree
158	RY(5)C9 s(91.85%)p0.00(0.10%)d0.09(8.06%)	0.000189771	1.240951301 Hartree
159	RY(6)C9 s(8.12%)p0.06(0.52%)d11.25(91.36%)	0.000125595	2.266771198 Hartree
160	RY(7)C9 s(68.38%)p0.02(1.50%)d0.44(30.13%)	0.000056172	3.623980516 Hartree
161	RY(8)C9 s(29.20%)p0.18(5.28%)d2.24(65.52%)	0.000021076	2.744184552 Hartree
162	RY(9)C9 s(0.00%)p1.00(4.27%)d22.44(95.73%)	0.000015064	1.758752013 Hartree
163	RY(10)C9 s(2.30%)p0.04(0.09%)d42.45(97.61%)	0.000002715	2.328532796 Hartree
164	RY(1)H10 s(100.00%)	0.001454242	0.662539889 Hartree
165	RY(1)H11 s(100.00%)	0.001240057	0.599373678 Hartree
166	RY(1)N12 s(0.00%)p1.00(97.04%)d0.03(2.96%)	0.015519540	1.137776248 Hartree
167	RY(2)N12 s(7.85%)p6.49(51.00%)d5.24(41.15%)	0.009295176	1.445676636 Hartree
168	RY(3)N12 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.005311573	2.010056968 Hartree
169	RY(4)N12 s(11.16%)p1.55(17.29%)d6.41(71.55%)	0.003387481	2.283593585 Hartree
170	RY(5)N12 s(6.75%)p1.72(11.60%)d12.10(81.65%)	0.003365898	2.357568382 Hartree
171	RY(6)N12 s(0.00%)p1.00(19.15%)d4.22(80.85%)	0.001306923	1.635322969 Hartree
172	RY(7)N12 s(82.33%)p0.01(0.49%)d0.21(17.17%)	0.000214578	2.679637123 Hartree
173	RY(8)N12 s(73.99%)p0.31(22.64%)d0.05(3.37%)	0.000099378	1.989707968 Hartree
174	RY(9)N12 s(0.00%)p1.00(80.86%)d0.24(19.14%)	0.000052007	0.952299424 Hartree
175	RY(10)N12 s(18.12%)p0.00(0.00%)d4.52(81.88%)	0.000003771	2.513904078 Hartree
176	RY(1)O13 s(0.00%)p1.00(93.80%)d0.07(6.20%)	0.002424480	0.996365952 Hartree
177	RY(2)O13 s(1.54%)p59.04(90.65%)d5.09(7.81%)	0.001964516	1.114161615 Hartree
178	RY(3)O13 s(78.28%)p0.23(18.35%)d0.04(3.37%)	0.000592687	1.935284185 Hartree
179	RY(4)O13 s(15.96%)p2.70(43.13%)d2.56(40.91%)	0.000076021	1.553954194 Hartree
180	RY(5)O13 s(28.82%)p0.47(13.48%)d2.00(57.70%)	0.000042263	2.089127517 Hartree
181	RY(6)O13 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000032513	1.830873156 Hartree
182	RY(7)O13 s(3.94%)p2.88(11.32%)d21.53(84.74%)	0.000007151	2.303637921 Hartree
183	RY(8)O13 s(21.63%)p0.59(12.87%)d3.03(65.50%)	0.000006491	2.040447443 Hartree
184	RY(9)O13 s(49.77%)p0.22(10.75%)d0.79(39.48%)	0.000000462	3.201996096 Hartree
185	RY(10)O13 s(0.00%)p1.00(6.33%)d14.79(93.66%)	0.000000249	2.045112018 Hartree
186	RY(1)O14 s(0.00%)p1.00(93.73%)d0.07(6.27%)	0.002411622	0.996415234 Hartree
187	RY(2)O14 s(1.39%)p65.23(90.99%)d5.46(7.61%)	0.001994610	1.111895830 Hartree
188	RY(3)O14 s(78.06%)p0.24(18.50%)d0.04(3.44%)	0.000580548	1.930233825 Hartree
189	RY(4)O14 s(17.46%)p2.55(44.57%)d2.17(37.96%)	0.000077634	1.510066676 Hartree
190	RY(5)O14 s(27.48%)p0.44(12.16%)d2.20(60.36%)	0.000042670	2.118010825 Hartree
191	RY(6)O14 s(0.00%)p1.00(0.06%)d99.99(99.94%)	0.000032470	1.829631381 Hartree
192	RY(7)O14 s(11.88%)p1.47(17.47%)d5.95(70.64%)	0.000007205	2.345453057 Hartree
193	RY(8)O14 s(13.99%)p0.42(5.94%)d5.72(80.07%)	0.000006661	2.001814715 Hartree
194	RY(9)O14 s(0.00%)p1.00(6.41%)d14.61(93.59%)	0.000000197	2.044862497 Hartree
195	RY(10)O14 s(49.68%)p0.22(10.91%)d0.79(39.41%)	0.000000473	3.212415661 Hartree
196	RY(1)H15 s(100.00%)	0.001277271	0.592343558 Hartree
197	RY(1)H16 s(100.00%)	0.000890877	0.573154857 Hartree
198	RY(1)H17 s(100.00%)	0.001676273	0.615361128 Hartree
199	RY(1)O18 s(1.15%)p85.95(98.48%)d0.33(0.38%)	0.001426946	1.256941266 Hartree
200	RY(2)O18 s(0.31%)p99.99(96.44%)d10.42(3.25%)	0.000691328	1.020316587 Hartree
201	RY(3)O18 s(13.06%)p5.97(77.93%)d0.69(9.01%)	0.000164836	1.457557219 Hartree
202	RY(4)O18 s(81.53%)p0.15(12.07%)d0.08(6.40%)	0.000106168	1.824669378 Hartree
203	RY(5)O18 s(41.05%)p0.03(1.28%)d1.41(57.67%)	0.000030620	2.639276699 Hartree
204	RY(6)O18 s(11.89%)p0.21(2.49%)d7.20(85.62%)	0.000012299	2.050998850 Hartree
205	RY(7)O18 s(17.70%)p0.24(4.29%)d4.41(78.00%)	0.000011899	2.209811930 Hartree
206	RY(8)O18 s(0.71%)p0.16(0.11%)d99.99(99.18%)	0.000002347	1.882364667 Hartree
207	RY(9)O18 s(7.01%)p0.52(3.65%)d12.74(89.34%)	0.000000366	2.273492041 Hartree
208	RY(10)O18 s(25.61%)p0.16(4.08%)d2.75(70.31%)	0.000000826	2.991108704 Hartree
209	RY(1)H19 s(100.00%)	0.000919192	0.628864624 Hartree
210	RY(1)H20 s(100.00%)	0.000841581	0.638247596 Hartree
211	RY(1)H21 s(100.00%)	0.000536479	0.628237867 Hartree

Natural Bond Orbitals

Display Range		- / 211
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	3668	1.999997121	-10.214276341 Hartree
2	CR(1)C2	3669	1.999996834	-10.319242437 Hartree
3	CR(1)N3	3670	1.999999816	-14.403154011 Hartree
4	CR(1)C4	3671	1.999997399	-10.268986202 Hartree
5	CR(1)C5	3672	1.999997809	-10.221297428 Hartree
6	CR(1)C6	3673	1.999997683	-10.222803615 Hartree
7	CR(1)C7	3674	1.999997709	-10.247639219 Hartree
8	CR(1)C8	3675	1.999997689	-10.219216685 Hartree
9	CR(1)C9	3676	1.999997608	-10.209214043 Hartree
10	CR(1)N12	3677	1.999999704	-14.565859739 Hartree
11	CR(1)O13	3678	1.999998704	-19.173660155 Hartree
12	CR(1)O14	3679	1.999998717	-19.173479278 Hartree
13	CR(1)O18	3680	1.999998936	-19.141742118 Hartree
14	LP(1)N3	3681	1.663754780	-0.284579191 Hartree
15	LP(1)N12	3682	1.174336028	-0.309921684 Hartree
16	LP(1)O13	3683	1.981545776	-0.654746388 Hartree
17	LP(2)O13	3684	1.898583902	-0.283479921 Hartree
18	LP(1)O14	3685	1.981563486	-0.655421250 Hartree
19	LP(2)O14	3686	1.899178464	-0.283938801 Hartree
20	LP(1)O18	3687	1.974605570	-0.554469285 Hartree
21	LP(2)O18	3688	1.860952796	-0.261575071 Hartree
22	BD(1)C1-C2	3689, 3690	1.987040311	-0.584314614 Hartree
23	BD(1)C1-H19	3691, 3692	1.983140653	-0.497019236 Hartree
24	BD(1)C1-H20	3693, 3694	1.987063959	-0.509623188 Hartree
25	BD(1)C1-H21	3695, 3696	1.973014338	-0.501363606 Hartree
26	BD(1)C2-N3	3697, 3698	1.991505950	-0.742962185 Hartree
27	BD(1)C2-O18	3699, 3700	1.995092857	-0.912707155 Hartree
28	BD(2)C2-O18	3701, 3702	1.988866454	-0.384926077 Hartree
29	BD(1)N3-C4	3703, 3704	1.987399477	-0.728971927 Hartree
30	BD(1)N3-H17	3705, 3706	1.984615074	-0.648966592 Hartree
31	BD(1)C4-C5	3707, 3708	1.976390568	-0.619938864 Hartree
32	BD(1)C4-C9	3709, 3710	1.974842180	-0.614875651 Hartree
33	BD(2)C4-C9	3711, 3712	1.602229639	-0.268471364 Hartree
34	BD(1)C5-C6	3713, 3714	1.974883431	-0.615880457 Hartree
35	BD(2)C5-C6	3715, 3716	1.697556752	-0.274863547 Hartree
36	BD(1)C5-H16	3717, 3718	1.981070056	-0.516322611 Hartree
37	BD(1)C6-C7	3719, 3720	1.976340735	-0.621970559 Hartree
38	BD(1)C6-H15	3721, 3722	1.978812674	-0.506553917 Hartree
39	BD(1)C7-C8	3723, 3724	1.977412814	-0.621303029 Hartree
40	BD(2)C7-C8	3725, 3726	1.642448744	-0.273928321 Hartree
41	BD(1)C7-N12	3727, 3728	1.990558328	-0.737121935 Hartree
42	BD(1)C8-C9	3729, 3730	1.973954935	-0.606649282 Hartree
43	BD(1)C8-H11	3731, 3732	1.978581290	-0.500663286 Hartree
44	BD(1)C9-H10	3733, 3734	1.979420874	-0.493382830 Hartree
45	BD(1)N12-O13	3735, 3736	1.995424858	-0.959135152 Hartree
46	BD(1)N12-O14	3737, 3738	1.995483460	-0.958027910 Hartree
47	BD(1)O13-O14	3739, 3740	1.992085345	-0.296041555 Hartree
48	BD*(1)C1-C2		0.054634784	0.356018241 Hartree
49	BD*(1)C1-H19		0.003940636	0.438774151 Hartree
50	BD*(1)C1-H20		0.006400647	0.415952303 Hartree
51	BD*(1)C1-H21		0.005335226	0.420113488 Hartree
52	BD*(1)C2-N3		0.082734536	0.418530990 Hartree
53	BD*(1)C2-O18		0.013983814	0.582915339 Hartree
54	BD*(2)C2-O18		0.252043638	0.002766625 Hartree
55	BD*(1)N3-C4		0.027542031	0.409803041 Hartree
56	BD*(1)N3-H17		0.015252786	0.406612778 Hartree
57	BD*(1)C4-C5		0.019805184	0.527540203 Hartree
58	BD*(1)C4-C9		0.022306453	0.535622597 Hartree
59	BD*(2)C4-C9		0.377822282	0.009735300 Hartree
60	BD*(1)C5-C6		0.012505510	0.569740343 Hartree
61	BD*(2)C5-C6		0.302015589	0.012337061 Hartree
62	BD*(1)C5-H16		0.012561637	0.432311227 Hartree
63	BD*(1)C6-C7		0.021598671	0.549561078 Hartree
64	BD*(1)C6-H15		0.013876483	0.462662866 Hartree
65	BD*(1)C7-C8		0.021705160	0.553727645 Hartree
66	BD*(2)C7-C8		0.392456235	0.011055495 Hartree
67	BD*(1)C7-N12		0.100730518	0.293730348 Hartree
68	BD*(1)C8-C9		0.013799626	0.574466054 Hartree
69	BD*(1)C8-H11		0.013827352	0.468191803 Hartree
70	BD*(1)C9-H10		0.017605559	0.488420604 Hartree
71	BD*(1)N12-O13		0.057050224	0.416630389 Hartree
72	BD*(1)N12-O14		0.057649374	0.414560554 Hartree
73	BD*(1)O13-O14		0.910705617	-0.242289447 Hartree
74	RY(1)C1	3741	0.001730872	0.681286305 Hartree
75	RY(2)C1	3742	0.000650991	1.112154976 Hartree
76	RY(3)C1	3743	0.000416954	1.105034372 Hartree
77	RY(4)C1	3744	0.000104126	1.523356563 Hartree
78	RY(5)C1	3745	0.000076558	1.626679508 Hartree
79	RY(6)C1	3746	0.000033534	2.191966517 Hartree
80	RY(7)C1	3747	0.000016851	2.062533626 Hartree
81	RY(8)C1	3748	0.000004813	2.405401552 Hartree
82	RY(9)C1	3749	0.000000632	2.558118087 Hartree
83	RY(10)C1	3750	0.000000113	2.105001468 Hartree
84	RY(1)C2	3751	0.016287413	0.778252170 Hartree
85	RY(2)C2	3752	0.007846237	1.349753069 Hartree
86	RY(3)C2	3753	0.003816989	1.750170668 Hartree
87	RY(4)C2	3754	0.002078033	1.908054722 Hartree
88	RY(5)C2	3755	0.001112089	1.257838284 Hartree
89	RY(6)C2	3756	0.000859582	1.833962206 Hartree
90	RY(7)C2	3757	0.000230239	1.472779034 Hartree
91	RY(8)C2	3758	0.000194958	3.876314026 Hartree
92	RY(9)C2	3759	0.000141058	1.605383721 Hartree
93	RY(10)C2	3760	0.000001161	2.262289009 Hartree
94	RY(1)N3	3761	0.003018657	1.432928973 Hartree
95	RY(2)N3	3762	0.002163213	0.839620737 Hartree
96	RY(3)N3	3763	0.001797576	1.440511273 Hartree
97	RY(4)N3	3764	0.000386081	1.821822888 Hartree
98	RY(5)N3	3765	0.000291048	2.048527094 Hartree
99	RY(6)N3	3766	0.000088000	1.798401345 Hartree
100	RY(7)N3	3767	0.000040314	2.537176375 Hartree
101	RY(8)N3	3768	0.000014412	2.512727511 Hartree
102	RY(9)N3	3769	0.000013105	2.084034406 Hartree
103	RY(10)N3	3770	0.000002754	2.871532740 Hartree
104	RY(1)C4	3771	0.006375960	1.145557208 Hartree
105	RY(2)C4	3772	0.003617002	1.240559230 Hartree
106	RY(3)C4	3773	0.002020783	1.460084506 Hartree
107	RY(4)C4	3774	0.000749598	1.891720294 Hartree
108	RY(5)C4	3775	0.000411361	1.027133056 Hartree
109	RY(6)C4	3776	0.000239493	1.119167048 Hartree
110	RY(7)C4	3777	0.000189351	2.716910668 Hartree
111	RY(8)C4	3778	0.000104200	2.643114340 Hartree
112	RY(9)C4	3779	0.000022119	3.336924126 Hartree
113	RY(10)C4	3780	0.000004998	2.328680070 Hartree
114	RY(1)C5	3781	0.004403994	1.227853483 Hartree
115	RY(2)C5	3782	0.002187805	0.775016692 Hartree
116	RY(3)C5	3783	0.000557050	1.815964191 Hartree
117	RY(4)C5	3784	0.000483876	0.750568506 Hartree
118	RY(5)C5	3785	0.000225274	1.103249100 Hartree
119	RY(6)C5	3786	0.000087728	2.577522933 Hartree
120	RY(7)C5	3787	0.000035302	3.867972004 Hartree
121	RY(8)C5	3788	0.000018322	2.225374817 Hartree
122	RY(9)C5	3789	0.000012089	1.717868583 Hartree
123	RY(10)C5	3790	0.000003161	2.297638484 Hartree
124	RY(1)C6	3791	0.004878448	1.143198380 Hartree
125	RY(2)C6	3792	0.003408944	0.812227312 Hartree
126	RY(3)C6	3793	0.000839954	1.535716574 Hartree
127	RY(4)C6	3794	0.000530007	1.015607926 Hartree
128	RY(5)C6	3795	0.000232146	1.370607835 Hartree
129	RY(6)C6	3796	0.000089902	2.137687266 Hartree
130	RY(7)C6	3797	0.000044326	2.238926768 Hartree
131	RY(8)C6	3798	0.000038433	4.084241242 Hartree
132	RY(9)C6	3799	0.000012249	1.744645890 Hartree
133	RY(10)C6	3800	0.000004233	2.318760346 Hartree
134	RY(1)C7	3801	0.007416365	1.096910968 Hartree
135	RY(2)C7	3802	0.005234920	1.171366862 Hartree
136	RY(3)C7	3803	0.001068151	0.839933582 Hartree
137	RY(4)C7	3804	0.000883112	1.057789043 Hartree
138	RY(5)C7	3805	0.000786740	1.909084215 Hartree
139	RY(6)C7	3806	0.000401282	2.486905811 Hartree
140	RY(7)C7	3807	0.000346483	1.730361763 Hartree
141	RY(8)C7	3808	0.000127343	2.574855084 Hartree
142	RY(9)C7	3809	0.000032194	3.760087698 Hartree
143	RY(10)C7	3810	0.000007006	2.363263673 Hartree
144	RY(1)C8	3811	0.004877947	1.181349018 Hartree
145	RY(2)C8	3812	0.003190215	0.804751658 Hartree
146	RY(3)C8	3813	0.001017274	1.417973479 Hartree
147	RY(4)C8	3814	0.000412941	1.150198619 Hartree
148	RY(5)C8	3815	0.000227957	1.232159170 Hartree
149	RY(6)C8	3816	0.000120451	2.341507533 Hartree
150	RY(7)C8	3817	0.000044082	2.202648745 Hartree
151	RY(8)C8	3818	0.000039435	4.069984516 Hartree
152	RY(9)C8	3819	0.000010509	1.742179802 Hartree
153	RY(10)C8	3820	0.000003933	2.331981463 Hartree
154	RY(1)C9	3821	0.004206826	1.233186085 Hartree
155	RY(2)C9	3822	0.002977418	0.812521264 Hartree
156	RY(3)C9	3823	0.000705342	0.814228434 Hartree
157	RY(4)C9	3824	0.000442493	1.747471687 Hartree
158	RY(5)C9	3825	0.000189771	1.240951301 Hartree
159	RY(6)C9	3826	0.000125595	2.266771198 Hartree
160	RY(7)C9	3827	0.000056172	3.623980516 Hartree
161	RY(8)C9	3828	0.000021076	2.744184552 Hartree
162	RY(9)C9	3829	0.000015064	1.758752013 Hartree
163	RY(10)C9	3830	0.000002715	2.328532796 Hartree
164	RY(1)H10	3831	0.001454242	0.662539889 Hartree
165	RY(1)H11	3832	0.001240057	0.599373678 Hartree
166	RY(1)N12	3833	0.015519540	1.137776248 Hartree
167	RY(2)N12	3834	0.009295176	1.445676636 Hartree
168	RY(3)N12	3835	0.005311573	2.010056968 Hartree
169	RY(4)N12	3836	0.003387481	2.283593585 Hartree
170	RY(5)N12	3837	0.003365898	2.357568382 Hartree
171	RY(6)N12	3838	0.001306923	1.635322969 Hartree
172	RY(7)N12	3839	0.000214578	2.679637123 Hartree
173	RY(8)N12	3840	0.000099378	1.989707968 Hartree
174	RY(9)N12	3841	0.000052007	0.952299424 Hartree
175	RY(10)N12	3842	0.000003771	2.513904078 Hartree
176	RY(1)O13	3843	0.002424480	0.996365952 Hartree
177	RY(2)O13	3844	0.001964516	1.114161615 Hartree
178	RY(3)O13	3845	0.000592687	1.935284185 Hartree
179	RY(4)O13	3846	0.000076021	1.553954194 Hartree
180	RY(5)O13	3847	0.000042263	2.089127517 Hartree
181	RY(6)O13	3848	0.000032513	1.830873156 Hartree
182	RY(7)O13	3849	0.000007151	2.303637921 Hartree
183	RY(8)O13	3850	0.000006491	2.040447443 Hartree
184	RY(9)O13	3851	0.000000462	3.201996096 Hartree
185	RY(10)O13	3852	0.000000249	2.045112018 Hartree
186	RY(1)O14	3853	0.002411622	0.996415234 Hartree
187	RY(2)O14	3854	0.001994610	1.111895830 Hartree
188	RY(3)O14	3855	0.000580548	1.930233825 Hartree
189	RY(4)O14	3856	0.000077634	1.510066676 Hartree
190	RY(5)O14	3857	0.000042670	2.118010825 Hartree
191	RY(6)O14	3858	0.000032470	1.829631381 Hartree
192	RY(7)O14	3859	0.000007205	2.345453057 Hartree
193	RY(8)O14	3860	0.000006661	2.001814715 Hartree
194	RY(9)O14	3861	0.000000197	2.044862497 Hartree
195	RY(10)O14	3862	0.000000473	3.212415661 Hartree
196	RY(1)H15	3863	0.001277271	0.592343558 Hartree
197	RY(1)H16	3864	0.000890877	0.573154857 Hartree
198	RY(1)H17	3865	0.001676273	0.615361128 Hartree
199	RY(1)O18	3866	0.001426946	1.256941266 Hartree
200	RY(2)O18	3867	0.000691328	1.020316587 Hartree
201	RY(3)O18	3868	0.000164836	1.457557219 Hartree
202	RY(4)O18	3869	0.000106168	1.824669378 Hartree
203	RY(5)O18	3870	0.000030620	2.639276699 Hartree
204	RY(6)O18	3871	0.000012299	2.050998850 Hartree
205	RY(7)O18	3872	0.000011899	2.209811930 Hartree
206	RY(8)O18	3873	0.000002347	1.882364667 Hartree
207	RY(9)O18	3874	0.000000366	2.273492041 Hartree
208	RY(10)O18	3875	0.000000826	2.991108704 Hartree
209	RY(1)H19	3876	0.000919192	0.628864624 Hartree
210	RY(1)H20	3877	0.000841581	0.638247596 Hartree
211	RY(1)H21	3878	0.000536479	0.628237867 Hartree

Quote

UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648