WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Wat
Stoichiometry	C₅H₁₁NO₂S
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-800.558971888 Hartree
Dipole Moment	10.7373 Debye
Server	batch (114161)
CPU time	208.1 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.8048224	0.06020239508
b	1.0873361	0.03626962824
c	0.9863925	0.03290251218

Partial Charges

Atom	Symbol	Charge
1	C	-0.095266
2	C	-0.086304
3	C	-0.449738
4	H	0.160125
5	H	0.157062
6	H	0.186953
7	C	-0.470760
8	H	0.180522
9	H	0.164704
10	H	0.177300
11	S	-0.154949
12	H	0.138745
13	N	-0.743613
14	H	0.418151
15	H	0.422466
16	H	0.414796
17	C	0.587106
18	O	-0.591408
19	O	-0.630266
20	H	0.214374

Molecular Orbitals

Display Range		- / 161
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-88.87821 Hartree
2	-	2	-19.10294 Hartree
3	-	2	-19.09410 Hartree
4	-	2	-14.43785 Hartree
5	-	2	-10.28341 Hartree
6	-	2	-10.25136 Hartree
7	-	2	-10.25109 Hartree
8	-	2	-10.19269 Hartree
9	-	2	-10.17898 Hartree
10	-	2	-7.94186 Hartree
11	-	2	-5.90646 Hartree
12	-	2	-5.90303 Hartree
13	-	2	-5.89684 Hartree
14	-	2	-1.03841 Hartree
15	-	2	-0.98742 Hartree
16	-	2	-0.94446 Hartree
17	-	2	-0.83757 Hartree
18	-	2	-0.72147 Hartree
19	-	2	-0.71404 Hartree
20	-	2	-0.69486 Hartree
21	-	2	-0.59231 Hartree
22	-	2	-0.58497 Hartree
23	-	2	-0.54206 Hartree
24	-	2	-0.51650 Hartree
25	-	2	-0.49166 Hartree
26	-	2	-0.46017 Hartree
27	-	2	-0.44937 Hartree
28	-	2	-0.43049 Hartree
29	-	2	-0.40951 Hartree
30	-	2	-0.40381 Hartree
31	-	2	-0.39402 Hartree
32	-	2	-0.38597 Hartree
33	-	2	-0.37203 Hartree
34	-	2	-0.36101 Hartree
35	-	2	-0.35322 Hartree
36	-	2	-0.32327 Hartree
37	-	2	-0.25664 Hartree
38	-	2	-0.25537 Hartree
39	-	2	-0.25297 Hartree
40	-	2	-0.23521 Hartree
41	-	0	0.01673 Hartree
42	-	0	0.03530 Hartree
43	-	0	0.05827 Hartree
44	-	0	0.07028 Hartree
45	-	0	0.09820 Hartree
46	-	0	0.11336 Hartree
47	-	0	0.13644 Hartree
48	-	0	0.14841 Hartree
49	-	0	0.14917 Hartree
50	-	0	0.15204 Hartree
51	-	0	0.16959 Hartree
52	-	0	0.17440 Hartree
53	-	0	0.19381 Hartree
54	-	0	0.20560 Hartree
55	-	0	0.21681 Hartree
56	-	0	0.22226 Hartree
57	-	0	0.24748 Hartree
58	-	0	0.26074 Hartree
59	-	0	0.33332 Hartree
60	-	0	0.34237 Hartree
61	-	0	0.37458 Hartree
62	-	0	0.38534 Hartree
63	-	0	0.40692 Hartree
64	-	0	0.43894 Hartree
65	-	0	0.49507 Hartree
66	-	0	0.51060 Hartree
67	-	0	0.52888 Hartree
68	-	0	0.54122 Hartree
69	-	0	0.56316 Hartree
70	-	0	0.59980 Hartree
71	-	0	0.61061 Hartree
72	-	0	0.64245 Hartree
73	-	0	0.65885 Hartree
74	-	0	0.66417 Hartree
75	-	0	0.68072 Hartree
76	-	0	0.69093 Hartree
77	-	0	0.72543 Hartree
78	-	0	0.73318 Hartree
79	-	0	0.74630 Hartree
80	-	0	0.77955 Hartree
81	-	0	0.78446 Hartree
82	-	0	0.78780 Hartree
83	-	0	0.82954 Hartree
84	-	0	0.83248 Hartree
85	-	0	0.84341 Hartree
86	-	0	0.85455 Hartree
87	-	0	0.87796 Hartree
88	-	0	0.88857 Hartree
89	-	0	0.89264 Hartree
90	-	0	0.90938 Hartree
91	-	0	0.91402 Hartree
92	-	0	0.93188 Hartree
93	-	0	0.94582 Hartree
94	-	0	0.95612 Hartree
95	-	0	0.97569 Hartree
96	-	0	0.98303 Hartree
97	-	0	0.99466 Hartree
98	-	0	1.02230 Hartree
99	-	0	1.04021 Hartree
100	-	0	1.06724 Hartree
101	-	0	1.08760 Hartree
102	-	0	1.12270 Hartree
103	-	0	1.13762 Hartree
104	-	0	1.18305 Hartree
105	-	0	1.20643 Hartree
106	-	0	1.24181 Hartree
107	-	0	1.36893 Hartree
108	-	0	1.39157 Hartree
109	-	0	1.42423 Hartree
110	-	0	1.46305 Hartree
111	-	0	1.47660 Hartree
112	-	0	1.52586 Hartree
113	-	0	1.58819 Hartree
114	-	0	1.59402 Hartree
115	-	0	1.67165 Hartree
116	-	0	1.71667 Hartree
117	-	0	1.76278 Hartree
118	-	0	1.78733 Hartree
119	-	0	1.80435 Hartree
120	-	0	1.81292 Hartree
121	-	0	1.84768 Hartree
122	-	0	1.85383 Hartree
123	-	0	1.86931 Hartree
124	-	0	1.88116 Hartree
125	-	0	1.91250 Hartree
126	-	0	1.93772 Hartree
127	-	0	1.97010 Hartree
128	-	0	1.99264 Hartree
129	-	0	2.00758 Hartree
130	-	0	2.03746 Hartree
131	-	0	2.04788 Hartree
132	-	0	2.08402 Hartree
133	-	0	2.09503 Hartree
134	-	0	2.15822 Hartree
135	-	0	2.21682 Hartree
136	-	0	2.24126 Hartree
137	-	0	2.25706 Hartree
138	-	0	2.33100 Hartree
139	-	0	2.35047 Hartree
140	-	0	2.38042 Hartree
141	-	0	2.42076 Hartree
142	-	0	2.45970 Hartree
143	-	0	2.49134 Hartree
144	-	0	2.55037 Hartree
145	-	0	2.63755 Hartree
146	-	0	2.68622 Hartree
147	-	0	2.73263 Hartree
148	-	0	2.75388 Hartree
149	-	0	2.87207 Hartree
150	-	0	2.93197 Hartree
151	-	0	2.99672 Hartree
152	-	0	3.14260 Hartree
153	-	0	3.79901 Hartree
154	-	0	3.91168 Hartree
155	-	0	3.93462 Hartree
156	-	0	4.17342 Hartree
157	-	0	4.26278 Hartree
158	-	0	4.29031 Hartree
159	-	0	4.38641 Hartree
160	-	0	4.48544 Hartree
161	-	0	4.62065 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.18578
2	C	-0.17043
3	C	-0.68670
4	H	0.24371
5	H	0.23891
6	H	0.26355
7	C	-0.69821
8	H	0.25740
9	H	0.24022
10	H	0.25236
11	S	-0.10053
12	H	0.16834
13	N	-0.80959
14	H	0.48259
15	H	0.47206
16	H	0.46251
17	C	0.79224
18	O	-0.73796
19	O	-0.76813
20	H	0.28342

Natural Atomic Orbitals

Display Range		- / 161
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999996240	-10.251283714 Hartree
2	C1 Val(2s)	1.020685458	-0.203328259 Hartree
3	C1 Ryd(3s)	0.002113195	1.510124414 Hartree
4	C1 Ryd(4s)	0.000048754	4.321006057 Hartree
5	C1 Val(2p)	1.106577963	-0.104163360 Hartree
6	C1 Ryd(3p)	0.003210819	0.757142935 Hartree
7	C1 Val(2p)	0.872744205	-0.088015299 Hartree
8	C1 Ryd(3p)	0.006034708	0.795497859 Hartree
9	C1 Val(2p)	1.164285119	-0.118404148 Hartree
10	C1 Ryd(3p)	0.005018487	0.886204927 Hartree
11	C1 Ryd(3d)	0.000887463	2.170433754 Hartree
12	C1 Ryd(3d)	0.000514244	1.981244257 Hartree
13	C1 Ryd(3d)	0.000992469	2.097579733 Hartree
14	C1 Ryd(3d)	0.001286366	2.160195230 Hartree
15	C1 Ryd(3d)	0.001380094	2.157599806 Hartree
16	C2 Cor(1s)	1.999996779	-10.251098067 Hartree
17	C2 Val(2s)	0.985404769	-0.211100654 Hartree
18	C2 Ryd(3s)	0.001821551	1.479195531 Hartree
19	C2 Ryd(4s)	0.000039000	4.299955474 Hartree
20	C2 Val(2p)	1.049844303	-0.098938051 Hartree
21	C2 Ryd(3p)	0.004018893	0.753715307 Hartree
22	C2 Val(2p)	1.084591826	-0.104734889 Hartree
23	C2 Ryd(3p)	0.004064557	0.784466394 Hartree
24	C2 Val(2p)	1.030759998	-0.142880478 Hartree
25	C2 Ryd(3p)	0.004887115	0.914102105 Hartree
26	C2 Ryd(3d)	0.000946921	2.223939726 Hartree
27	C2 Ryd(3d)	0.000591233	1.942153912 Hartree
28	C2 Ryd(3d)	0.000919257	2.109176094 Hartree
29	C2 Ryd(3d)	0.000766925	2.103159086 Hartree
30	C2 Ryd(3d)	0.001777164	2.069069421 Hartree
31	C3 Cor(1s)	1.999997033	-10.178961010 Hartree
32	C3 Val(2s)	1.099599371	-0.182720403 Hartree
33	C3 Ryd(3s)	0.000815598	1.352078386 Hartree
34	C3 Ryd(4s)	0.000028463	4.217738827 Hartree
35	C3 Val(2p)	1.256943084	-0.085102365 Hartree
36	C3 Ryd(3p)	0.002872256	0.738183410 Hartree
37	C3 Val(2p)	1.146303390	-0.070888873 Hartree
38	C3 Ryd(3p)	0.002354244	0.642499380 Hartree
39	C3 Val(2p)	1.170902991	-0.077757877 Hartree
40	C3 Ryd(3p)	0.002444642	0.631938253 Hartree
41	C3 Ryd(3d)	0.001228410	2.123313536 Hartree
42	C3 Ryd(3d)	0.000221401	1.874446698 Hartree
43	C3 Ryd(3d)	0.000855924	2.083722125 Hartree
44	C3 Ryd(3d)	0.000777133	2.025962337 Hartree
45	C3 Ryd(3d)	0.001358325	2.147469977 Hartree
46	H4 Val(1s)	0.755220181	0.104728970 Hartree
47	H4 Ryd(2s)	0.001072357	0.680825851 Hartree
48	H5 Val(1s)	0.760026924	0.096253083 Hartree
49	H5 Ryd(2s)	0.001064998	0.687062629 Hartree
50	H6 Val(1s)	0.734663630	0.131733018 Hartree
51	H6 Ryd(2s)	0.001786816	0.738149314 Hartree
52	C7 Cor(1s)	1.999997127	-10.192663593 Hartree
53	C7 Val(2s)	1.099167994	-0.197073624 Hartree
54	C7 Ryd(3s)	0.000750873	1.357398779 Hartree
55	C7 Ryd(4s)	0.000027586	4.176788988 Hartree
56	C7 Val(2p)	1.172806351	-0.090159419 Hartree
57	C7 Ryd(3p)	0.002403019	0.661997795 Hartree
58	C7 Val(2p)	1.161555665	-0.085728319 Hartree
59	C7 Ryd(3p)	0.002192949	0.649280862 Hartree
60	C7 Val(2p)	1.251864069	-0.100159546 Hartree
61	C7 Ryd(3p)	0.003015090	0.696226745 Hartree
62	C7 Ryd(3d)	0.000953997	2.131267107 Hartree
63	C7 Ryd(3d)	0.000189562	1.842107028 Hartree
64	C7 Ryd(3d)	0.001257985	2.108176611 Hartree
65	C7 Ryd(3d)	0.000771666	1.995313521 Hartree
66	C7 Ryd(3d)	0.001254934	2.115491834 Hartree
67	H8 Val(1s)	0.741634526	0.104586961 Hartree
68	H8 Ryd(2s)	0.000962389	0.671833309 Hartree
69	H9 Val(1s)	0.758789491	0.091872286 Hartree
70	H9 Ryd(2s)	0.000985727	0.695073025 Hartree
71	H10 Val(1s)	0.746795819	0.097849635 Hartree
72	H10 Ryd(2s)	0.000844800	0.672626923 Hartree
73	S11 Cor(1s)	1.999999975	-88.161447789 Hartree
74	S11 Cor(2s)	1.999988475	-8.658144561 Hartree
75	S11 Val(3s)	1.721316092	-0.546600474 Hartree
76	S11 Ryd(4s)	0.002871830	0.607079134 Hartree
77	S11 Ryd(5s)	0.000003748	3.920175984 Hartree
78	S11 Cor(2p)	1.999989477	-5.900552168 Hartree
79	S11 Val(3p)	1.639391832	-0.224410878 Hartree
80	S11 Ryd(4p)	0.004082846	0.437028818 Hartree
81	S11 Cor(2p)	1.999987731	-5.901686256 Hartree
82	S11 Val(3p)	1.522858176	-0.215111378 Hartree
83	S11 Ryd(4p)	0.005823337	0.446127389 Hartree
84	S11 Cor(2p)	1.999985088	-5.903967198 Hartree
85	S11 Val(3p)	1.183034831	-0.186564403 Hartree
86	S11 Ryd(4p)	0.003121194	0.417583383 Hartree
87	S11 Ryd(3d)	0.007540101	0.936236971 Hartree
88	S11 Ryd(3d)	0.001479772	0.922152305 Hartree
89	S11 Ryd(3d)	0.001559762	0.941316858 Hartree
90	S11 Ryd(3d)	0.000453580	0.801671581 Hartree
91	S11 Ryd(3d)	0.007039347	1.049926896 Hartree
92	H12 Val(1s)	0.829923875	-0.074769624 Hartree
93	H12 Ryd(2s)	0.001735474	0.783882471 Hartree
94	N13 Cor(1s)	1.999999789	-14.437774508 Hartree
95	N13 Val(2s)	1.388993845	-0.570218300 Hartree
96	N13 Ryd(3s)	0.000732799	1.573658569 Hartree
97	N13 Ryd(4s)	0.000037987	3.736572006 Hartree
98	N13 Val(2p)	1.550651239	-0.328077385 Hartree
99	N13 Ryd(3p)	0.001234998	0.872625228 Hartree
100	N13 Val(2p)	1.401315824	-0.295085107 Hartree
101	N13 Ryd(3p)	0.002316344	0.815507029 Hartree
102	N13 Val(2p)	1.457702005	-0.308137266 Hartree
103	N13 Ryd(3p)	0.001128846	0.861666779 Hartree
104	N13 Ryd(3d)	0.000554214	1.807121914 Hartree
105	N13 Ryd(3d)	0.001023766	1.948676180 Hartree
106	N13 Ryd(3d)	0.001083053	2.109377647 Hartree
107	N13 Ryd(3d)	0.001684253	2.193045412 Hartree
108	N13 Ryd(3d)	0.001128873	1.962375240 Hartree
109	H14 Val(1s)	0.511222528	0.101822851 Hartree
110	H14 Ryd(2s)	0.006185428	0.706373250 Hartree
111	H15 Val(1s)	0.526911218	0.132825054 Hartree
112	H15 Ryd(2s)	0.001024883	0.589622536 Hartree
113	H16 Val(1s)	0.534988765	0.112876910 Hartree
114	H16 Ryd(2s)	0.002502627	0.647269249 Hartree
115	C17 Cor(1s)	1.999997036	-10.283381987 Hartree
116	C17 Val(2s)	0.753798161	-0.065300914 Hartree
117	C17 Ryd(3s)	0.004966717	1.482901006 Hartree
118	C17 Ryd(4s)	0.000390475	3.334745473 Hartree
119	C17 Val(2p)	0.826765064	0.015105320 Hartree
120	C17 Ryd(3p)	0.013576143	0.722542439 Hartree
121	C17 Val(2p)	0.770759409	0.080120127 Hartree
122	C17 Ryd(3p)	0.020673134	0.790570985 Hartree
123	C17 Val(2p)	0.799807739	-0.076473702 Hartree
124	C17 Ryd(3p)	0.005108251	0.634156015 Hartree
125	C17 Ryd(3d)	0.004036988	2.514832618 Hartree
126	C17 Ryd(3d)	0.001113139	2.149040629 Hartree
127	C17 Ryd(3d)	0.002828826	2.237138103 Hartree
128	C17 Ryd(3d)	0.002999117	2.448479123 Hartree
129	C17 Ryd(3d)	0.000938473	2.252891246 Hartree
130	O18 Cor(1s)	1.999999050	-19.093995982 Hartree
131	O18 Val(2s)	1.714592971	-0.642697401 Hartree
132	O18 Ryd(3s)	0.000640152	1.983545975 Hartree
133	O18 Ryd(4s)	0.000062300	3.572549571 Hartree
134	O18 Val(2p)	1.826034064	-0.222937386 Hartree
135	O18 Ryd(3p)	0.001059054	1.234491522 Hartree
136	O18 Val(2p)	1.585694427	-0.245899972 Hartree
137	O18 Ryd(3p)	0.000363087	1.404516571 Hartree
138	O18 Val(2p)	1.597565118	-0.219517148 Hartree
139	O18 Ryd(3p)	0.000922383	1.104964555 Hartree
140	O18 Ryd(3d)	0.003072499	2.147257685 Hartree
141	O18 Ryd(3d)	0.000057051	1.884789478 Hartree
142	O18 Ryd(3d)	0.003396128	2.072859035 Hartree
143	O18 Ryd(3d)	0.003458766	2.441900737 Hartree
144	O18 Ryd(3d)	0.001043305	2.063133433 Hartree
145	O19 Cor(1s)	1.999999185	-19.102844602 Hartree
146	O19 Val(2s)	1.723724564	-0.663971063 Hartree
147	O19 Ryd(3s)	0.000555989	1.972374855 Hartree
148	O19 Ryd(4s)	0.000095380	3.623916872 Hartree
149	O19 Val(2p)	1.669514663	-0.250234644 Hartree
150	O19 Ryd(3p)	0.000570999	1.247917378 Hartree
151	O19 Val(2p)	1.745493054	-0.237304059 Hartree
152	O19 Ryd(3p)	0.000884136	1.298961743 Hartree
153	O19 Val(2p)	1.616494127	-0.233807401 Hartree
154	O19 Ryd(3p)	0.000799889	1.086877669 Hartree
155	O19 Ryd(3d)	0.002947243	2.307516229 Hartree
156	O19 Ryd(3d)	0.002581626	2.093953788 Hartree
157	O19 Ryd(3d)	0.000806299	1.983074611 Hartree
158	O19 Ryd(3d)	0.002237784	2.149472814 Hartree
159	O19 Ryd(3d)	0.001423972	2.021886114 Hartree
160	H20 Val(1s)	0.715065366	0.099011049 Hartree
161	H20 Ryd(2s)	0.001512202	0.639101674 Hartree

Natural Hybrid Orbitals

Display Range		- / 161
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999996240	-10.251283714 Hartree
2	CR(1)C2 s(100.00%)	1.999996779	-10.251098067 Hartree
3	CR(1)C3 s(100.00%)	1.999997033	-10.178961010 Hartree
4	CR(1)C7 s(100.00%)	1.999997127	-10.192663593 Hartree
5	CR(1)S11 s(100.00%)	1.999999975	-88.161447789 Hartree
6	CR(2)S11 s(100.00%)	1.999988475	-8.658144561 Hartree
7	CR(3)S11 s(0.00%)p1.00(100.00%)	1.999989477	-5.900552168 Hartree
8	CR(4)S11 s(0.00%)p1.00(100.00%)	1.999987731	-5.901686256 Hartree
9	CR(5)S11 s(0.00%)p1.00(100.00%)	1.999985088	-5.903967198 Hartree
10	CR(1)N13 s(100.00%)	1.999999789	-14.437774508 Hartree
11	CR(1)C17 s(100.00%)	1.999997036	-10.283381987 Hartree
12	CR(1)O18 s(100.00%)	1.999999050	-19.093995982 Hartree
13	CR(1)O19 s(100.00%)	1.999999185	-19.102844602 Hartree
14	LP(1)S11 s(68.77%)p0.45(31.21%)d0.00(0.02%)	1.991288205	-0.498174317 Hartree
15	LP(2)S11 s(0.33%)p99.99(99.64%)d0.09(0.03%)	1.956050639	-0.251800838 Hartree
16	LP(1)O18 s(59.87%)p0.67(40.09%)d0.00(0.04%)	1.973496147	-0.529998064 Hartree
17	LP(2)O18 s(0.10%)p99.99(99.74%)d1.63(0.16%)	1.867137335	-0.225242168 Hartree
18	LP(1)O19 s(58.65%)p0.70(41.32%)d0.00(0.04%)	1.968362664	-0.532560637 Hartree
19	LP(2)O19 s(2.92%)p33.18(96.94%)d0.05(0.14%)	1.833706338	-0.254855834 Hartree
20	LP(3)O19 s(0.00%)p1.00(99.80%)d0.00(0.20%)	1.620333062	-0.232704956 Hartree
21	BD(1)C1(C2) 1s(30.69%)p2.26(69.25%)d0.00(0.05%)	1.012662205	-0.110390483 Hartree
22	BD(1)C2(C1) 2s(27.01%)p2.70(72.93%)d0.00(0.06%)	1.005627056	-0.113338244 Hartree
23	BD(1)C1(N13) 1s(18.85%)p4.30(81.01%)d0.01(0.15%)	0.721992197	-0.080258119 Hartree
24	BD(1)N13(C1) 13s(28.27%)p2.54(71.68%)d0.00(0.05%)	1.294936162	-0.338372316 Hartree
25	BD(1)C1(C17) 1s(26.27%)p2.80(73.67%)d0.00(0.06%)	1.171513471	-0.146314153 Hartree
26	BD(1)C17(C1) 17s(32.81%)p2.05(67.11%)d0.00(0.08%)	0.933093497	-0.073537740 Hartree
27	BD(1)C1(H20) 1s(24.26%)p3.12(75.65%)d0.00(0.09%)	1.264020584	-0.157230498 Hartree
28	BD(1)H20(C1) 20s(100.00%)	0.715055981	0.101166943 Hartree
29	BD(1)C2(C3) 2s(28.49%)p2.51(71.46%)d0.00(0.04%)	1.059067955	-0.112090794 Hartree
30	BD(1)C3(C2) 3s(27.64%)p2.62(72.30%)d0.00(0.07%)	0.941221288	-0.060783003 Hartree
31	BD(1)C2(C7) 2s(27.07%)p2.69(72.87%)d0.00(0.05%)	1.043899179	-0.114791517 Hartree
32	BD(1)C7(C2) 7s(28.18%)p2.55(71.76%)d0.00(0.07%)	0.955380958	-0.077544298 Hartree
33	BD(1)C2(S11) 2s(17.50%)p4.71(82.39%)d0.01(0.11%)	1.046539647	-0.204077475 Hartree
34	BD(1)S11(C2) 11s(15.45%)p5.43(83.95%)d0.04(0.59%)	0.972152707	-0.178665409 Hartree
35	BD(1)C3(H4) 3s(23.94%)p3.17(75.97%)d0.00(0.09%)	1.239244702	-0.112050490 Hartree
36	BD(1)H4(C3) 4s(100.00%)	0.755219280	0.105369965 Hartree
37	BD(1)C3(H5) 3s(23.34%)p3.28(76.57%)d0.00(0.09%)	1.231141064	-0.114334819 Hartree
38	BD(1)H5(C3) 5s(100.00%)	0.760025118	0.097153196 Hartree
39	BD(1)C3(H6) 3s(25.05%)p2.99(74.86%)d0.00(0.09%)	1.267682343	-0.111229965 Hartree
40	BD(1)H6(C3) 6s(100.00%)	0.734653140	0.133995871 Hartree
41	BD(1)C7(H8) 7s(23.98%)p3.17(75.93%)d0.00(0.09%)	1.252752396	-0.125412788 Hartree
42	BD(1)H8(C7) 8s(100.00%)	0.741633715	0.105204866 Hartree
43	BD(1)C7(H9) 7s(24.07%)p3.15(75.83%)d0.00(0.09%)	1.238034694	-0.126181505 Hartree
44	BD(1)H9(C7) 9s(100.00%)	0.758789121	0.092281541 Hartree
45	BD(1)C7(H10) 7s(23.71%)p3.21(76.20%)d0.00(0.09%)	1.244957864	-0.126808271 Hartree
46	BD(1)H10(C7) 10s(100.00%)	0.746795123	0.098416722 Hartree
47	BD(1)S11(H12) 11s(15.55%)p5.38(83.64%)d0.05(0.82%)	1.175278629	-0.205256500 Hartree
48	BD(1)H12(S11) 12s(100.00%)	0.829907790	-0.072846153 Hartree
49	BD(1)N13(H14) 13s(24.15%)p3.14(75.77%)d0.00(0.08%)	1.557000517	-0.394180835 Hartree
50	BD(1)H14(N13) 14s(100.00%)	0.510424874	0.124010512 Hartree
51	BD(1)N13(H15) 13s(24.48%)p3.08(75.43%)d0.00(0.09%)	1.476115196	-0.380221235 Hartree
52	BD(1)H15(N13) 15s(100.00%)	0.526903365	0.135353165 Hartree
53	BD(1)N13(H16) 13s(23.03%)p3.34(76.88%)d0.00(0.10%)	1.476801065	-0.379286527 Hartree
54	BD(1)H16(N13) 16s(100.00%)	0.534946594	0.118609665 Hartree
55	BD(1)C17(O18) 17s(32.38%)p2.08(67.45%)d0.01(0.17%)	0.716592223	0.080417902 Hartree
56	BD(1)O18(C17) 18s(38.01%)p1.62(61.71%)d0.01(0.28%)	1.342582347	-0.347161248 Hartree
57	BD(2)C17(O18) 17s(1.87%)p52.42(97.85%)d0.15(0.28%)	0.796315484	-0.083416680 Hartree
58	BD(2)O18(C17) 18s(1.99%)p49.13(97.78%)d0.11(0.23%)	1.552041149	-0.225382945 Hartree
59	BD(1)C17(O19) 17s(32.77%)p2.05(67.05%)d0.01(0.18%)	0.711006125	0.074439366 Hartree
60	BD(1)O19(C17) 19s(38.41%)p1.60(61.34%)d0.01(0.25%)	1.343272271	-0.363074125 Hartree
61	RY(1)C1 s(0.93%)p99.99(98.69%)d0.41(0.38%)	0.005349140	0.857106121 Hartree
62	RY(2)C1 s(0.63%)p99.99(95.85%)d5.58(3.52%)	0.005254539	0.958645376 Hartree
63	RY(3)C1 s(4.98%)p15.57(77.53%)d3.51(17.49%)	0.002377280	1.066356679 Hartree
64	RY(4)C1 s(87.96%)p0.08(6.60%)d0.06(5.44%)	0.001156627	1.503983963 Hartree
65	RY(5)C1 s(1.65%)p0.28(0.47%)d59.39(97.88%)	0.000589013	2.146849895 Hartree
66	RY(6)C1 s(3.70%)p0.56(2.07%)d25.49(94.23%)	0.000358715	2.171708584 Hartree
67	RY(7)C1 s(0.76%)p4.28(3.27%)d99.99(95.97%)	0.000228076	1.996797506 Hartree
68	RY(8)C1 s(1.36%)p3.96(5.40%)d68.33(93.24%)	0.000139845	2.093743014 Hartree
69	RY(9)C1 s(0.85%)p12.14(10.31%)d99.99(88.84%)	0.000114154	1.841223105 Hartree
70	RY(10)C1 s(97.11%)p0.00(0.23%)d0.03(2.66%)	0.000023499	4.180896917 Hartree
71	RY(1)C2 s(4.36%)p20.40(88.91%)d1.54(6.73%)	0.005139243	0.957069548 Hartree
72	RY(2)C2 s(3.66%)p23.50(85.89%)d2.86(10.45%)	0.003998277	0.965474920 Hartree
73	RY(3)C2 s(0.39%)p99.99(98.37%)d3.17(1.24%)	0.003708112	0.800666684 Hartree
74	RY(4)C2 s(36.08%)p0.36(12.82%)d1.42(51.10%)	0.000635719	1.648868208 Hartree
75	RY(5)C2 s(0.12%)p8.78(1.08%)d99.99(98.80%)	0.000501418	2.024719616 Hartree
76	RY(6)C2 s(10.73%)p0.18(1.88%)d8.14(87.39%)	0.000451531	2.083771470 Hartree
77	RY(7)C2 s(1.46%)p3.78(5.50%)d63.93(93.05%)	0.000357474	2.112353021 Hartree
78	RY(8)C2 s(10.44%)p0.51(5.30%)d8.07(84.26%)	0.000319505	1.888713209 Hartree
79	RY(9)C2 s(36.77%)p0.01(0.35%)d1.71(62.87%)	0.000169031	2.152939884 Hartree
80	RY(10)C2 s(95.91%)p0.00(0.24%)d0.04(3.85%)	0.000019364	4.031000452 Hartree
81	RY(1)C3 s(0.17%)p99.99(95.17%)d27.42(4.66%)	0.003026508	0.812219443 Hartree
82	RY(2)C3 s(0.24%)p99.99(95.24%)d18.61(4.51%)	0.002918934	0.809565864 Hartree
83	RY(3)C3 s(57.42%)p0.67(38.42%)d0.07(4.16%)	0.001123746	1.157415521 Hartree
84	RY(4)C3 s(28.89%)p1.62(46.94%)d0.84(24.18%)	0.000192015	1.229381475 Hartree
85	RY(5)C3 s(10.01%)p0.49(4.93%)d8.50(85.06%)	0.000084871	2.102094075 Hartree
86	RY(6)C3 s(4.43%)p2.92(12.93%)d18.64(82.63%)	0.000036664	1.906106704 Hartree
87	RY(7)C3 s(2.69%)p0.55(1.49%)d35.58(95.81%)	0.000015154	1.946537794 Hartree
88	RY(8)C3 s(2.36%)p1.04(2.46%)d40.38(95.19%)	0.000010840	2.098973667 Hartree
89	RY(9)C3 s(0.67%)p0.36(0.24%)d99.99(99.09%)	0.000004394	1.922655489 Hartree
90	RY(10)C3 s(93.16%)p0.03(2.48%)d0.05(4.37%)	0.000002711	3.834331657 Hartree
91	RY(1)H4 s(100.00%)	0.001073258	0.680184856 Hartree
92	RY(1)H5 s(100.00%)	0.001066804	0.686162516 Hartree
93	RY(1)H6 s(100.00%)	0.001797306	0.735886461 Hartree
94	RY(1)C7 s(0.74%)p99.99(93.30%)d8.12(5.97%)	0.003178580	0.829881457 Hartree
95	RY(2)C7 s(0.11%)p99.99(93.31%)d58.57(6.58%)	0.002742121	0.853996043 Hartree
96	RY(3)C7 s(67.37%)p0.44(29.44%)d0.05(3.19%)	0.000951523	1.235463894 Hartree
97	RY(4)C7 s(23.59%)p2.60(61.26%)d0.64(15.15%)	0.000109729	1.086456937 Hartree
98	RY(5)C7 s(3.01%)p2.03(6.11%)d30.18(90.88%)	0.000038322	2.072298609 Hartree
99	RY(6)C7 s(8.67%)p1.15(10.00%)d9.38(81.33%)	0.000033910	1.971266367 Hartree
100	RY(7)C7 s(2.60%)p0.46(1.19%)d37.07(96.22%)	0.000018282	1.935619512 Hartree
101	RY(8)C7 s(6.77%)p0.13(0.87%)d13.64(92.36%)	0.000008868	2.052535079 Hartree
102	RY(9)C7 s(8.92%)p0.24(2.13%)d9.98(88.95%)	0.000003565	2.150243220 Hartree
103	RY(10)C7 s(78.28%)p0.03(2.68%)d0.24(19.04%)	0.000000931	3.529114108 Hartree
104	RY(1)H8 s(100.00%)	0.000963200	0.671215404 Hartree
105	RY(1)H9 s(100.00%)	0.000986097	0.694663770 Hartree
106	RY(1)H10 s(100.00%)	0.000845496	0.672059836 Hartree
107	RY(1)S11 s(0.65%)p94.84(61.27%)d58.94(38.08%)	0.002134086	0.570324028 Hartree
108	RY(2)S11 s(14.58%)p1.66(24.26%)d4.20(61.16%)	0.001964154	0.686995071 Hartree
109	RY(3)S11 s(13.49%)p4.71(63.53%)d1.70(22.98%)	0.001048986	0.561802689 Hartree
110	RY(4)S11 s(49.55%)p0.79(39.30%)d0.23(11.15%)	0.000406993	0.543877528 Hartree
111	RY(5)S11 s(0.08%)p99.99(17.68%)d99.99(82.24%)	0.000080131	0.988052581 Hartree
112	RY(6)S11 s(0.41%)p13.08(5.40%)d99.99(94.19%)	0.000074064	0.830170187 Hartree
113	RY(7)S11 s(4.99%)p0.24(1.21%)d18.81(93.81%)	0.000055909	0.931663599 Hartree
114	RY(8)S11 s(0.55%)p74.20(40.88%)d99.99(58.57%)	0.000024887	0.800187035 Hartree
115	RY(9)S11 s(16.69%)p2.83(47.26%)d2.16(36.05%)	0.000016197	0.631374614 Hartree
116	RY(10)S11 s(98.91%)p0.01(0.77%)d0.00(0.32%)	0.000000863	3.896061916 Hartree
117	RY(1)H12 s(100.00%)	0.001751560	0.781958999 Hartree
118	RY(1)N13 s(3.35%)p25.85(86.60%)d3.00(10.05%)	0.001864818	1.022943775 Hartree
119	RY(2)N13 s(2.04%)p38.83(79.34%)d9.11(18.61%)	0.001234046	1.090364641 Hartree
120	RY(3)N13 s(35.81%)p1.48(53.14%)d0.31(11.04%)	0.000902899	1.268186602 Hartree
121	RY(4)N13 s(43.39%)p0.66(28.83%)d0.64(27.78%)	0.000382555	1.398760760 Hartree
122	RY(5)N13 s(6.55%)p2.89(18.94%)d11.38(74.51%)	0.000175211	1.802620086 Hartree
123	RY(6)N13 s(7.40%)p0.92(6.79%)d11.60(85.81%)	0.000087881	1.933326664 Hartree
124	RY(7)N13 s(10.93%)p0.98(10.76%)d7.17(78.31%)	0.000031618	2.047513010 Hartree
125	RY(8)N13 s(7.29%)p1.70(12.39%)d11.02(80.33%)	0.000027189	1.872697669 Hartree
126	RY(9)N13 s(9.85%)p0.23(2.27%)d8.92(87.88%)	0.000021405	2.206262266 Hartree
127	RY(10)N13 s(73.47%)p0.02(1.18%)d0.34(25.35%)	0.000007483	3.228493386 Hartree
128	RY(1)H14 s(100.00%)	0.006983081	0.684185588 Hartree
129	RY(1)H15 s(100.00%)	0.001032736	0.587094425 Hartree
130	RY(1)H16 s(100.00%)	0.002544799	0.641536494 Hartree
131	RY(1)C17 s(0.16%)p99.99(97.83%)d12.63(2.01%)	0.022579343	0.839464772 Hartree
132	RY(2)C17 s(17.23%)p4.09(70.53%)d0.71(12.24%)	0.014243486	0.943558566 Hartree
133	RY(3)C17 s(0.38%)p0.92(0.35%)d99.99(99.26%)	0.005617322	2.204434193 Hartree
134	RY(4)C17 s(20.94%)p0.12(2.50%)d3.66(76.56%)	0.003153383	2.545727017 Hartree
135	RY(5)C17 s(1.01%)p3.20(3.24%)d94.49(95.74%)	0.002479627	2.431729959 Hartree
136	RY(6)C17 s(4.43%)p19.39(85.86%)d2.19(9.71%)	0.002162332	0.781536966 Hartree
137	RY(7)C17 s(76.83%)p0.20(15.27%)d0.10(7.91%)	0.000384792	1.265184756 Hartree
138	RY(8)C17 s(64.56%)p0.24(15.27%)d0.31(20.17%)	0.000097288	3.266972748 Hartree
139	RY(9)C17 s(9.69%)p0.74(7.19%)d8.58(83.13%)	0.000022273	2.049284319 Hartree
140	RY(10)C17 s(4.94%)p0.51(2.51%)d18.72(92.55%)	0.000014463	2.194952325 Hartree
141	RY(1)O18 s(0.97%)p99.43(96.60%)d2.50(2.43%)	0.001017013	1.196037483 Hartree
142	RY(2)O18 s(0.14%)p99.99(97.69%)d15.98(2.18%)	0.000989555	1.138956508 Hartree
143	RY(3)O18 s(77.10%)p0.22(17.03%)d0.08(5.87%)	0.000500231	2.279646965 Hartree
144	RY(4)O18 s(31.65%)p1.99(63.09%)d0.17(5.25%)	0.000116349	1.120887002 Hartree
145	RY(5)O18 s(55.94%)p0.19(10.63%)d0.60(33.43%)	0.000050125	3.138396940 Hartree
146	RY(6)O18 s(12.46%)p0.98(12.22%)d6.04(75.32%)	0.000018080	2.313131409 Hartree
147	RY(7)O18 s(5.14%)p0.02(0.12%)d18.43(94.73%)	0.000005258	1.998399657 Hartree
148	RY(8)O18 s(1.86%)p0.17(0.31%)d52.52(97.82%)	0.000005646	1.980741367 Hartree
149	RY(9)O18 s(3.74%)p0.55(2.06%)d25.16(94.20%)	0.000000956	2.024530896 Hartree
150	RY(10)O18 s(11.01%)p0.08(0.91%)d8.00(88.07%)	0.000001114	2.716012854 Hartree
151	RY(1)O19 s(0.23%)p99.99(97.11%)d11.57(2.66%)	0.000895809	1.059030207 Hartree
152	RY(2)O19 s(7.27%)p12.12(88.10%)d0.64(4.63%)	0.000804071	1.358483474 Hartree
153	RY(3)O19 s(71.29%)p0.26(18.29%)d0.15(10.42%)	0.000462936	2.126118138 Hartree
154	RY(4)O19 s(25.62%)p2.53(64.76%)d0.38(9.63%)	0.000216382	1.185555271 Hartree
155	RY(5)O19 s(54.37%)p0.17(9.10%)d0.67(36.53%)	0.000040230	3.142470525 Hartree
156	RY(6)O19 s(18.88%)p0.82(15.47%)d3.48(65.65%)	0.000018126	2.415164418 Hartree
157	RY(7)O19 s(18.63%)p0.11(2.06%)d4.26(79.31%)	0.000008430	2.068367930 Hartree
158	RY(8)O19 s(0.63%)p2.90(1.82%)d99.99(97.55%)	0.000006171	2.025999205 Hartree
159	RY(9)O19 s(1.12%)p1.96(2.18%)d86.70(96.70%)	0.000002173	1.905256847 Hartree
160	RY(10)O19 s(2.00%)p0.86(1.71%)d48.26(96.30%)	0.000001062	2.497384444 Hartree
161	RY(1)H20 s(100.00%)	0.001521586	0.636945780 Hartree

Natural Bond Orbitals

Display Range		- / 161
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	323	1.999996240	-10.251283714 Hartree
2	CR(1)C2	324	1.999996779	-10.251098067 Hartree
3	CR(1)C3	325	1.999997033	-10.178961010 Hartree
4	CR(1)C7	326	1.999997127	-10.192663593 Hartree
5	CR(1)S11	327	1.999999975	-88.161447789 Hartree
6	CR(2)S11	328	1.999988475	-8.658144561 Hartree
7	CR(3)S11	329	1.999989477	-5.900552168 Hartree
8	CR(4)S11	330	1.999987731	-5.901686256 Hartree
9	CR(5)S11	331	1.999985088	-5.903967198 Hartree
10	CR(1)N13	332	1.999999789	-14.437774508 Hartree
11	CR(1)C17	333	1.999997036	-10.283381987 Hartree
12	CR(1)O18	334	1.999999050	-19.093995982 Hartree
13	CR(1)O19	335	1.999999185	-19.102844602 Hartree
14	LP(1)S11	336	1.991288205	-0.498174317 Hartree
15	LP(2)S11	337	1.956050639	-0.251800838 Hartree
16	LP(1)O18	338	1.973496147	-0.529998064 Hartree
17	LP(2)O18	339	1.867137335	-0.225242168 Hartree
18	LP(1)O19	340	1.968362664	-0.532560637 Hartree
19	LP(2)O19	341	1.833706338	-0.254855834 Hartree
20	LP(3)O19	342	1.620333062	-0.232704956 Hartree
21	BD(1)C1-C2	343, 344	1.977249342	-0.560483793 Hartree
22	BD(1)C1-N13	345, 346	1.991878996	-0.667011832 Hartree
23	BD(1)C1-C17	347, 348	1.983487897	-0.538634657 Hartree
24	BD(1)C1-H20	349, 350	1.961890725	-0.501175666 Hartree
25	BD(1)C2-C3	351, 352	1.978460167	-0.532520476 Hartree
26	BD(1)C2-C7	353, 354	1.980777989	-0.539161280 Hartree
27	BD(1)C2-S11	355, 356	1.973679807	-0.500449192 Hartree
28	BD(1)C3-H4	357, 358	1.988092435	-0.464432634 Hartree
29	BD(1)C3-H5	359, 360	1.981442953	-0.464197080 Hartree
30	BD(1)C3-H6	361, 362	1.989155577	-0.461891007 Hartree
31	BD(1)C7-H8	363, 364	1.988237769	-0.473562734 Hartree
32	BD(1)C7-H9	365, 366	1.990360460	-0.480537050 Hartree
33	BD(1)C7-H10	367, 368	1.984124098	-0.474967341 Hartree
34	BD(1)S11-H12	369, 370	1.990929731	-0.512865542 Hartree
35	BD(1)N13-H14	371, 372	1.989554557	-0.629352827 Hartree
36	BD(1)N13-H15	373, 374	1.994146362	-0.662352556 Hartree
37	BD(1)N13-H16	375, 376	1.993084875	-0.655155569 Hartree
38	BD(1)C17-O18	377, 378	1.995689278	-0.825422659 Hartree
39	BD(2)C17-O18	379, 380	1.986804219	-0.363635924 Hartree
40	BD(1)C17-O19	381, 382	1.996925061	-0.837343782 Hartree
41	BD*(1)C1-C2		0.041039919	0.336755066 Hartree
42	BD*(1)C1-N13		0.025049363	0.248381396 Hartree
43	BD*(1)C1-C17		0.121119070	0.318782764 Hartree
44	BD*(1)C1-H20		0.017185840	0.445112111 Hartree
45	BD*(1)C2-C3		0.021829076	0.359646679 Hartree
46	BD*(1)C2-C7		0.018502148	0.346825464 Hartree
47	BD*(1)C2-S11		0.045012547	0.117706308 Hartree
48	BD*(1)C3-H4		0.006371547	0.457752109 Hartree
49	BD*(1)C3-H5		0.009723229	0.447015456 Hartree
50	BD*(1)C3-H6		0.013179906	0.484656913 Hartree
51	BD*(1)C7-H8		0.006148342	0.453354813 Hartree
52	BD*(1)C7-H9		0.006463354	0.446637086 Hartree
53	BD*(1)C7-H10		0.007628889	0.446575792 Hartree
54	BD*(1)S11-H12		0.014256687	0.234762890 Hartree
55	BD*(1)N13-H14		0.077870834	0.359182504 Hartree
56	BD*(1)N13-H15		0.008872200	0.417484486 Hartree
57	BD*(1)N13-H16		0.018662783	0.394478708 Hartree
58	BD*(1)C17-O18		0.063485291	0.558679313 Hartree
59	BD*(2)C17-O18		0.361552414	0.054836299 Hartree
60	BD*(1)C17-O19		0.057353335	0.548709023 Hartree
61	RY(1)C1	383	0.005349140	0.857106121 Hartree
62	RY(2)C1	384	0.005254539	0.958645376 Hartree
63	RY(3)C1	385	0.002377280	1.066356679 Hartree
64	RY(4)C1	386	0.001156627	1.503983963 Hartree
65	RY(5)C1	387	0.000589013	2.146849895 Hartree
66	RY(6)C1	388	0.000358715	2.171708584 Hartree
67	RY(7)C1	389	0.000228076	1.996797506 Hartree
68	RY(8)C1	390	0.000139845	2.093743014 Hartree
69	RY(9)C1	391	0.000114154	1.841223105 Hartree
70	RY(10)C1	392	0.000023499	4.180896917 Hartree
71	RY(1)C2	393	0.005139243	0.957069548 Hartree
72	RY(2)C2	394	0.003998277	0.965474920 Hartree
73	RY(3)C2	395	0.003708112	0.800666684 Hartree
74	RY(4)C2	396	0.000635719	1.648868208 Hartree
75	RY(5)C2	397	0.000501418	2.024719616 Hartree
76	RY(6)C2	398	0.000451531	2.083771470 Hartree
77	RY(7)C2	399	0.000357474	2.112353021 Hartree
78	RY(8)C2	400	0.000319505	1.888713209 Hartree
79	RY(9)C2	401	0.000169031	2.152939884 Hartree
80	RY(10)C2	402	0.000019364	4.031000452 Hartree
81	RY(1)C3	403	0.003026508	0.812219443 Hartree
82	RY(2)C3	404	0.002918934	0.809565864 Hartree
83	RY(3)C3	405	0.001123746	1.157415521 Hartree
84	RY(4)C3	406	0.000192015	1.229381475 Hartree
85	RY(5)C3	407	0.000084871	2.102094075 Hartree
86	RY(6)C3	408	0.000036664	1.906106704 Hartree
87	RY(7)C3	409	0.000015154	1.946537794 Hartree
88	RY(8)C3	410	0.000010840	2.098973667 Hartree
89	RY(9)C3	411	0.000004394	1.922655489 Hartree
90	RY(10)C3	412	0.000002711	3.834331657 Hartree
91	RY(1)H4	413	0.001073258	0.680184856 Hartree
92	RY(1)H5	414	0.001066804	0.686162516 Hartree
93	RY(1)H6	415	0.001797306	0.735886461 Hartree
94	RY(1)C7	416	0.003178580	0.829881457 Hartree
95	RY(2)C7	417	0.002742121	0.853996043 Hartree
96	RY(3)C7	418	0.000951523	1.235463894 Hartree
97	RY(4)C7	419	0.000109729	1.086456937 Hartree
98	RY(5)C7	420	0.000038322	2.072298609 Hartree
99	RY(6)C7	421	0.000033910	1.971266367 Hartree
100	RY(7)C7	422	0.000018282	1.935619512 Hartree
101	RY(8)C7	423	0.000008868	2.052535079 Hartree
102	RY(9)C7	424	0.000003565	2.150243220 Hartree
103	RY(10)C7	425	0.000000931	3.529114108 Hartree
104	RY(1)H8	426	0.000963200	0.671215404 Hartree
105	RY(1)H9	427	0.000986097	0.694663770 Hartree
106	RY(1)H10	428	0.000845496	0.672059836 Hartree
107	RY(1)S11	429	0.002134086	0.570324028 Hartree
108	RY(2)S11	430	0.001964154	0.686995071 Hartree
109	RY(3)S11	431	0.001048986	0.561802689 Hartree
110	RY(4)S11	432	0.000406993	0.543877528 Hartree
111	RY(5)S11	433	0.000080131	0.988052581 Hartree
112	RY(6)S11	434	0.000074064	0.830170187 Hartree
113	RY(7)S11	435	0.000055909	0.931663599 Hartree
114	RY(8)S11	436	0.000024887	0.800187035 Hartree
115	RY(9)S11	437	0.000016197	0.631374614 Hartree
116	RY(10)S11	438	0.000000863	3.896061916 Hartree
117	RY(1)H12	439	0.001751560	0.781958999 Hartree
118	RY(1)N13	440	0.001864818	1.022943775 Hartree
119	RY(2)N13	441	0.001234046	1.090364641 Hartree
120	RY(3)N13	442	0.000902899	1.268186602 Hartree
121	RY(4)N13	443	0.000382555	1.398760760 Hartree
122	RY(5)N13	444	0.000175211	1.802620086 Hartree
123	RY(6)N13	445	0.000087881	1.933326664 Hartree
124	RY(7)N13	446	0.000031618	2.047513010 Hartree
125	RY(8)N13	447	0.000027189	1.872697669 Hartree
126	RY(9)N13	448	0.000021405	2.206262266 Hartree
127	RY(10)N13	449	0.000007483	3.228493386 Hartree
128	RY(1)H14	450	0.006983081	0.684185588 Hartree
129	RY(1)H15	451	0.001032736	0.587094425 Hartree
130	RY(1)H16	452	0.002544799	0.641536494 Hartree
131	RY(1)C17	453	0.022579343	0.839464772 Hartree
132	RY(2)C17	454	0.014243486	0.943558566 Hartree
133	RY(3)C17	455	0.005617322	2.204434193 Hartree
134	RY(4)C17	456	0.003153383	2.545727017 Hartree
135	RY(5)C17	457	0.002479627	2.431729959 Hartree
136	RY(6)C17	458	0.002162332	0.781536966 Hartree
137	RY(7)C17	459	0.000384792	1.265184756 Hartree
138	RY(8)C17	460	0.000097288	3.266972748 Hartree
139	RY(9)C17	461	0.000022273	2.049284319 Hartree
140	RY(10)C17	462	0.000014463	2.194952325 Hartree
141	RY(1)O18	463	0.001017013	1.196037483 Hartree
142	RY(2)O18	464	0.000989555	1.138956508 Hartree
143	RY(3)O18	465	0.000500231	2.279646965 Hartree
144	RY(4)O18	466	0.000116349	1.120887002 Hartree
145	RY(5)O18	467	0.000050125	3.138396940 Hartree
146	RY(6)O18	468	0.000018080	2.313131409 Hartree
147	RY(7)O18	469	0.000005258	1.998399657 Hartree
148	RY(8)O18	470	0.000005646	1.980741367 Hartree
149	RY(9)O18	471	0.000000956	2.024530896 Hartree
150	RY(10)O18	472	0.000001114	2.716012854 Hartree
151	RY(1)O19	473	0.000895809	1.059030207 Hartree
152	RY(2)O19	474	0.000804071	1.358483474 Hartree
153	RY(3)O19	475	0.000462936	2.126118138 Hartree
154	RY(4)O19	476	0.000216382	1.185555271 Hartree
155	RY(5)O19	477	0.000040230	3.142470525 Hartree
156	RY(6)O19	478	0.000018126	2.415164418 Hartree
157	RY(7)O19	479	0.000008430	2.068367930 Hartree
158	RY(8)O19	480	0.000006171	2.025999205 Hartree
159	RY(9)O19	481	0.000002173	1.905256847 Hartree
160	RY(10)O19	482	0.000001062	2.497384444 Hartree
161	RY(1)H20	483	0.001521586	0.636945780 Hartree

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WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD)

WebMO Job Summary

112091: C5H11O2NS zwitterionic amino acid derivative, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

Overview

Rotational Constants

Partial Charges

Molecular Orbitals

Natural Population Analysis

Natural Atomic Orbitals

Natural Hybrid Orbitals

Natural Bond Orbitals

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