WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	C₅H₁₁ClO₂S
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-1205.95479577 Hartree
Dipole Moment	4.8091 Debye
Server	batch (390280)
CPU time	66 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.7747958	0.05920081552
b	0.6240140	0.02081486653
c	0.5108789	0.01704108580

Partial Charges

Atom	Symbol	Charge
1	C	-0.449532
2	C	0.081287
3	C	-0.247170
4	C	-0.269868
5	C	-0.444284
6	H	0.151951
7	H	0.145945
8	H	0.150379
9	H	0.152604
10	H	0.134726
11	H	0.145088
12	H	0.154118
13	O	-0.509786
14	S	0.891480
15	O	-0.451422
16	Cl	-0.299791
17	H	0.155918
18	H	0.189232
19	H	0.165529
20	H	0.153596

Molecular Orbitals

Display Range		- / 165
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-101.52636 Hartree
2	-	2	-89.08360 Hartree
3	-	2	-19.21767 Hartree
4	-	2	-19.18841 Hartree
5	-	2	-10.27680 Hartree
6	-	2	-10.20576 Hartree
7	-	2	-10.20106 Hartree
8	-	2	-10.19542 Hartree
9	-	2	-10.18852 Hartree
10	-	2	-9.44424 Hartree
11	-	2	-8.12335 Hartree
12	-	2	-7.20669 Hartree
13	-	2	-7.19899 Hartree
14	-	2	-7.19873 Hartree
15	-	2	-6.08762 Hartree
16	-	2	-6.08692 Hartree
17	-	2	-6.08066 Hartree
18	-	2	-1.12410 Hartree
19	-	2	-1.04949 Hartree
20	-	2	-0.83075 Hartree
21	-	2	-0.81044 Hartree
22	-	2	-0.77678 Hartree
23	-	2	-0.70141 Hartree
24	-	2	-0.68298 Hartree
25	-	2	-0.62057 Hartree
26	-	2	-0.60329 Hartree
27	-	2	-0.54388 Hartree
28	-	2	-0.49967 Hartree
29	-	2	-0.48298 Hartree
30	-	2	-0.47170 Hartree
31	-	2	-0.45916 Hartree
32	-	2	-0.43909 Hartree
33	-	2	-0.42340 Hartree
34	-	2	-0.41411 Hartree
35	-	2	-0.40071 Hartree
36	-	2	-0.39757 Hartree
37	-	2	-0.37143 Hartree
38	-	2	-0.36416 Hartree
39	-	2	-0.35395 Hartree
40	-	2	-0.34841 Hartree
41	-	2	-0.34639 Hartree
42	-	2	-0.33263 Hartree
43	-	2	-0.30929 Hartree
44	-	2	-0.30507 Hartree
45	-	2	-0.28797 Hartree
46	-	0	-0.08712 Hartree
47	-	0	-0.01039 Hartree
48	-	0	0.03290 Hartree
49	-	0	0.08110 Hartree
50	-	0	0.09692 Hartree
51	-	0	0.09975 Hartree
52	-	0	0.11627 Hartree
53	-	0	0.13518 Hartree
54	-	0	0.14266 Hartree
55	-	0	0.15662 Hartree
56	-	0	0.15966 Hartree
57	-	0	0.16513 Hartree
58	-	0	0.17482 Hartree
59	-	0	0.18301 Hartree
60	-	0	0.18686 Hartree
61	-	0	0.20767 Hartree
62	-	0	0.23069 Hartree
63	-	0	0.24204 Hartree
64	-	0	0.24739 Hartree
65	-	0	0.30689 Hartree
66	-	0	0.34063 Hartree
67	-	0	0.35752 Hartree
68	-	0	0.40845 Hartree
69	-	0	0.44455 Hartree
70	-	0	0.46903 Hartree
71	-	0	0.48208 Hartree
72	-	0	0.49381 Hartree
73	-	0	0.50729 Hartree
74	-	0	0.52960 Hartree
75	-	0	0.53657 Hartree
76	-	0	0.54604 Hartree
77	-	0	0.55838 Hartree
78	-	0	0.56331 Hartree
79	-	0	0.58209 Hartree
80	-	0	0.61358 Hartree
81	-	0	0.62943 Hartree
82	-	0	0.63593 Hartree
83	-	0	0.65818 Hartree
84	-	0	0.66876 Hartree
85	-	0	0.69190 Hartree
86	-	0	0.71167 Hartree
87	-	0	0.73197 Hartree
88	-	0	0.76064 Hartree
89	-	0	0.78183 Hartree
90	-	0	0.80422 Hartree
91	-	0	0.82456 Hartree
92	-	0	0.84708 Hartree
93	-	0	0.86847 Hartree
94	-	0	0.87767 Hartree
95	-	0	0.87956 Hartree
96	-	0	0.88141 Hartree
97	-	0	0.88821 Hartree
98	-	0	0.89662 Hartree
99	-	0	0.90400 Hartree
100	-	0	0.91267 Hartree
101	-	0	0.91463 Hartree
102	-	0	0.92247 Hartree
103	-	0	0.93087 Hartree
104	-	0	0.95128 Hartree
105	-	0	0.96360 Hartree
106	-	0	0.96521 Hartree
107	-	0	0.99266 Hartree
108	-	0	1.02719 Hartree
109	-	0	1.03971 Hartree
110	-	0	1.04154 Hartree
111	-	0	1.07649 Hartree
112	-	0	1.13406 Hartree
113	-	0	1.14520 Hartree
114	-	0	1.18988 Hartree
115	-	0	1.26573 Hartree
116	-	0	1.29375 Hartree
117	-	0	1.35354 Hartree
118	-	0	1.38945 Hartree
119	-	0	1.43228 Hartree
120	-	0	1.43866 Hartree
121	-	0	1.50608 Hartree
122	-	0	1.55232 Hartree
123	-	0	1.64348 Hartree
124	-	0	1.67096 Hartree
125	-	0	1.71852 Hartree
126	-	0	1.76165 Hartree
127	-	0	1.79230 Hartree
128	-	0	1.80043 Hartree
129	-	0	1.81148 Hartree
130	-	0	1.83142 Hartree
131	-	0	1.88342 Hartree
132	-	0	1.91064 Hartree
133	-	0	1.91806 Hartree
134	-	0	1.93641 Hartree
135	-	0	1.96231 Hartree
136	-	0	1.98984 Hartree
137	-	0	1.99842 Hartree
138	-	0	2.01951 Hartree
139	-	0	2.02546 Hartree
140	-	0	2.07035 Hartree
141	-	0	2.16788 Hartree
142	-	0	2.18756 Hartree
143	-	0	2.20617 Hartree
144	-	0	2.21669 Hartree
145	-	0	2.30362 Hartree
146	-	0	2.31631 Hartree
147	-	0	2.35800 Hartree
148	-	0	2.40938 Hartree
149	-	0	2.45671 Hartree
150	-	0	2.51716 Hartree
151	-	0	2.56978 Hartree
152	-	0	2.57205 Hartree
153	-	0	2.70695 Hartree
154	-	0	2.74601 Hartree
155	-	0	2.76576 Hartree
156	-	0	2.86487 Hartree
157	-	0	3.63654 Hartree
158	-	0	3.88559 Hartree
159	-	0	3.92635 Hartree
160	-	0	4.12965 Hartree
161	-	0	4.21703 Hartree
162	-	0	4.25872 Hartree
163	-	0	4.31113 Hartree
164	-	0	4.41947 Hartree
165	-	0	4.54191 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.70236
2	C	0.08096
3	C	-0.48432
4	C	-0.46399
5	C	-0.67807
6	H	0.23932
7	H	0.22806
8	H	0.23090
9	H	0.23449
10	H	0.22898
11	H	0.24463
12	H	0.24507
13	O	-0.72318
14	S	1.52334
15	O	-0.80826
16	Cl	-0.37006
17	H	0.22882
18	H	0.26047
19	H	0.24306
20	H	0.24213

Natural Atomic Orbitals

Display Range		- / 165
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1s)	1.999994422	-10.195381437 Hartree
2	C1 Val(2s)	1.112575031	-0.206789895 Hartree
3	C1 Ryd(3s)	0.000461803	1.273313142 Hartree
4	C1 Ryd(4s)	0.000029726	4.237434222 Hartree
5	C1 Val(2p)	1.254711250	-0.100456604 Hartree
6	C1 Ryd(3p)	0.002637889	0.686618256 Hartree
7	C1 Val(2p)	1.093950659	-0.081307113 Hartree
8	C1 Ryd(3p)	0.001527331	0.554712605 Hartree
9	C1 Val(2p)	1.230906462	-0.098346327 Hartree
10	C1 Ryd(3p)	0.001309015	0.633857107 Hartree
11	C1 Ryd(3d)	0.000639557	1.988669234 Hartree
12	C1 Ryd(3d)	0.000605915	1.905820171 Hartree
13	C1 Ryd(3d)	0.000694300	2.015524501 Hartree
14	C1 Ryd(3d)	0.001060408	2.133998225 Hartree
15	C1 Ryd(3d)	0.001255316	2.125717573 Hartree
16	C2 Cor(1s)	1.999993741	-10.276754344 Hartree
17	C2 Val(2s)	0.978756748	-0.197760294 Hartree
18	C2 Ryd(3s)	0.002164124	1.344124543 Hartree
19	C2 Ryd(4s)	0.000066056	4.346770597 Hartree
20	C2 Val(2p)	0.963662776	-0.088419588 Hartree
21	C2 Ryd(3p)	0.002482067	0.667329944 Hartree
22	C2 Val(2p)	0.879670208	-0.087664517 Hartree
23	C2 Ryd(3p)	0.002732603	0.740536806 Hartree
24	C2 Val(2p)	1.079100028	-0.108920842 Hartree
25	C2 Ryd(3p)	0.004426479	0.829280013 Hartree
26	C2 Ryd(3d)	0.001301638	2.096729683 Hartree
27	C2 Ryd(3d)	0.000967233	2.024414616 Hartree
28	C2 Ryd(3d)	0.000982613	2.116136215 Hartree
29	C2 Ryd(3d)	0.001189320	2.214594583 Hartree
30	C2 Ryd(3d)	0.001543538	2.155052351 Hartree
31	C3 Cor(1s)	1.999994387	-10.205716655 Hartree
32	C3 Val(2s)	1.043336270	-0.184661677 Hartree
33	C3 Ryd(3s)	0.001150584	1.392364270 Hartree
34	C3 Ryd(4s)	0.000047246	4.295871373 Hartree
35	C3 Val(2p)	1.068338570	-0.079542863 Hartree
36	C3 Ryd(3p)	0.002217712	0.696410227 Hartree
37	C3 Val(2p)	1.129415796	-0.082125312 Hartree
38	C3 Ryd(3p)	0.002499949	0.721801689 Hartree
39	C3 Val(2p)	1.230325181	-0.101937209 Hartree
40	C3 Ryd(3p)	0.002821050	0.811149324 Hartree
41	C3 Ryd(3d)	0.000752304	2.060854273 Hartree
42	C3 Ryd(3d)	0.000487543	1.957245955 Hartree
43	C3 Ryd(3d)	0.000758048	2.031781903 Hartree
44	C3 Ryd(3d)	0.000847858	2.180795459 Hartree
45	C3 Ryd(3d)	0.001326071	2.152381506 Hartree
46	C4 Cor(1s)	1.999994283	-10.201017222 Hartree
47	C4 Val(2s)	1.041454376	-0.177989329 Hartree
48	C4 Ryd(3s)	0.000787564	1.368911204 Hartree
49	C4 Ryd(4s)	0.000040054	4.313880011 Hartree
50	C4 Val(2p)	1.089654308	-0.069939232 Hartree
51	C4 Ryd(3p)	0.002390264	0.710952941 Hartree
52	C4 Val(2p)	1.110551868	-0.070629059 Hartree
53	C4 Ryd(3p)	0.001350745	0.634620892 Hartree
54	C4 Val(2p)	1.211263044	-0.089554925 Hartree
55	C4 Ryd(3p)	0.002449506	0.758794781 Hartree
56	C4 Ryd(3d)	0.000826216	2.036877428 Hartree
57	C4 Ryd(3d)	0.000656566	1.955370400 Hartree
58	C4 Ryd(3d)	0.000663408	2.032734268 Hartree
59	C4 Ryd(3d)	0.000705861	2.206461381 Hartree
60	C4 Ryd(3d)	0.001199643	2.148604209 Hartree
61	C5 Cor(1s)	1.999994517	-10.188484860 Hartree
62	C5 Val(2s)	1.108070213	-0.195761118 Hartree
63	C5 Ryd(3s)	0.000296798	1.259506109 Hartree
64	C5 Ryd(4s)	0.000027381	4.242323645 Hartree
65	C5 Val(2p)	1.077639251	-0.061566770 Hartree
66	C5 Ryd(3p)	0.000763268	0.545646797 Hartree
67	C5 Val(2p)	1.242124799	-0.090218979 Hartree
68	C5 Ryd(3p)	0.001954586	0.690097256 Hartree
69	C5 Val(2p)	1.241761762	-0.089875892 Hartree
70	C5 Ryd(3p)	0.001303942	0.648087426 Hartree
71	C5 Ryd(3d)	0.000768199	1.977752993 Hartree
72	C5 Ryd(3d)	0.000597953	1.935286725 Hartree
73	C5 Ryd(3d)	0.000797894	1.984652667 Hartree
74	C5 Ryd(3d)	0.000852825	2.145712312 Hartree
75	C5 Ryd(3d)	0.001120764	2.113683035 Hartree
76	H6 Val(1s)	0.759964437	0.096725219 Hartree
77	H6 Ryd(2s)	0.000717742	0.644839370 Hartree
78	H7 Val(1s)	0.770951598	0.088369392 Hartree
79	H7 Ryd(2s)	0.000991683	0.658137288 Hartree
80	H8 Val(1s)	0.768113252	0.090866196 Hartree
81	H8 Ryd(2s)	0.000982941	0.658467391 Hartree
82	H9 Val(1s)	0.763154920	0.090496462 Hartree
83	H9 Ryd(2s)	0.002352347	0.706022401 Hartree
84	H10 Val(1s)	0.769407799	0.082431904 Hartree
85	H10 Ryd(2s)	0.001613617	0.663209036 Hartree
86	H11 Val(1s)	0.754004938	0.076994311 Hartree
87	H11 Ryd(2s)	0.001360209	0.666623223 Hartree
88	H12 Val(1s)	0.753037048	0.085868574 Hartree
89	H12 Ryd(2s)	0.001894471	0.665538786 Hartree
90	O13 Cor(1s)	1.999998034	-19.217617890 Hartree
91	O13 Val(2s)	1.729612426	-0.818388279 Hartree
92	O13 Ryd(3s)	0.002349133	1.620065755 Hartree
93	O13 Ryd(4s)	0.000210949	3.603815006 Hartree
94	O13 Val(2p)	1.655892908	-0.354061141 Hartree
95	O13 Ryd(3p)	0.001962741	1.193220769 Hartree
96	O13 Val(2p)	1.602521894	-0.352081983 Hartree
97	O13 Ryd(3p)	0.001459434	1.221912987 Hartree
98	O13 Val(2p)	1.716945389	-0.362466624 Hartree
99	O13 Ryd(3p)	0.001945872	1.122031785 Hartree
100	O13 Ryd(3d)	0.001121808	2.156728488 Hartree
101	O13 Ryd(3d)	0.003001610	2.032481781 Hartree
102	O13 Ryd(3d)	0.003111349	2.113614395 Hartree
103	O13 Ryd(3d)	0.000551544	1.911840266 Hartree
104	O13 Ryd(3d)	0.002490593	1.882716400 Hartree
105	S14 Cor(1s)	1.999999879	-88.074323755 Hartree
106	S14 Cor(2s)	1.999986981	-9.131988970 Hartree
107	S14 Val(3s)	1.648294315	-0.602441948 Hartree
108	S14 Ryd(4s)	0.024087982	0.541644497 Hartree
109	S14 Ryd(5s)	0.000039144	3.897462219 Hartree
110	S14 Cor(2p)	1.999982628	-6.086384365 Hartree
111	S14 Val(3p)	0.874501053	-0.239939184 Hartree
112	S14 Ryd(4p)	0.004635469	0.443642488 Hartree
113	S14 Cor(2p)	1.999979065	-6.086993136 Hartree
114	S14 Val(3p)	0.765217158	-0.202228039 Hartree
115	S14 Ryd(4p)	0.006387109	0.437482158 Hartree
116	S14 Cor(2p)	1.999981932	-6.081914739 Hartree
117	S14 Val(3p)	1.058693846	-0.216115875 Hartree
118	S14 Ryd(4p)	0.006722722	0.380997309 Hartree
119	S14 Ryd(3d)	0.023665913	0.896937427 Hartree
120	S14 Ryd(3d)	0.014453261	0.884649217 Hartree
121	S14 Ryd(3d)	0.015177183	0.987971784 Hartree
122	S14 Ryd(3d)	0.016708286	0.789827493 Hartree
123	S14 Ryd(3d)	0.018147734	0.849545948 Hartree
124	O15 Cor(1s)	1.999997987	-19.188355864 Hartree
125	O15 Val(2s)	1.836707173	-0.825251607 Hartree
126	O15 Ryd(3s)	0.002043153	1.651326622 Hartree
127	O15 Ryd(4s)	0.000175829	3.370217174 Hartree
128	O15 Val(2p)	1.658834193	-0.317396215 Hartree
129	O15 Ryd(3p)	0.001068978	1.016784562 Hartree
130	O15 Val(2p)	1.615191900	-0.327076204 Hartree
131	O15 Ryd(3p)	0.001507278	1.072502212 Hartree
132	O15 Val(2p)	1.668462351	-0.330320233 Hartree
133	O15 Ryd(3p)	0.000974319	1.038462961 Hartree
134	O15 Ryd(3d)	0.003637684	1.902712424 Hartree
135	O15 Ryd(3d)	0.004136833	1.914393485 Hartree
136	O15 Ryd(3d)	0.006522757	2.104955856 Hartree
137	O15 Ryd(3d)	0.003656132	1.858316680 Hartree
138	O15 Ryd(3d)	0.005341523	1.890695326 Hartree
139	Cl16 Cor(1s)	1.999999994	-101.373854190 Hartree
140	Cl16 Cor(2s)	1.999995025	-9.596413916 Hartree
141	Cl16 Val(3s)	1.963924447	-0.764126277 Hartree
142	Cl16 Ryd(4s)	0.000767839	0.674558837 Hartree
143	Cl16 Ryd(5s)	0.000011686	4.239581330 Hartree
144	Cl16 Cor(2p)	1.999994577	-7.203255459 Hartree
145	Cl16 Val(3p)	1.689563969	-0.305513432 Hartree
146	Cl16 Ryd(4p)	0.001002188	0.545762817 Hartree
147	Cl16 Cor(2p)	1.999995555	-7.201918642 Hartree
148	Cl16 Val(3p)	1.766464920	-0.305465312 Hartree
149	Cl16 Ryd(4p)	0.000778218	0.543388117 Hartree
150	Cl16 Cor(2p)	1.999997397	-7.199196347 Hartree
151	Cl16 Val(3p)	1.941611303	-0.307480332 Hartree
152	Cl16 Ryd(4p)	0.000395374	0.521070336 Hartree
153	Cl16 Ryd(3d)	0.002559103	0.952749023 Hartree
154	Cl16 Ryd(3d)	0.000849223	0.921246585 Hartree
155	Cl16 Ryd(3d)	0.000533372	0.912598178 Hartree
156	Cl16 Ryd(3d)	0.000866428	0.905583537 Hartree
157	Cl16 Ryd(3d)	0.000750203	0.899457086 Hartree
158	H17 Val(1s)	0.768574058	0.063636972 Hartree
159	H17 Ryd(2s)	0.002602618	0.654925195 Hartree
160	H18 Val(1s)	0.738560354	0.105275708 Hartree
161	H18 Ryd(2s)	0.000974584	0.673346009 Hartree
162	H19 Val(1s)	0.755795493	0.088139654 Hartree
163	H19 Ryd(2s)	0.001143707	0.659101807 Hartree
164	H20 Val(1s)	0.757193099	0.079292014 Hartree
165	H20 Ryd(2s)	0.000674146	0.654985195 Hartree

Natural Hybrid Orbitals

Display Range		- / 165
Orbital	Description	Occupancy	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999994422	-10.195381437 Hartree
2	CR(1)C2 s(100.00%)	1.999993741	-10.276754344 Hartree
3	CR(1)C3 s(100.00%)	1.999994387	-10.205716655 Hartree
4	CR(1)C4 s(100.00%)	1.999994283	-10.201017222 Hartree
5	CR(1)C5 s(100.00%)	1.999994517	-10.188484860 Hartree
6	CR(1)O13 s(100.00%)	1.999998034	-19.217617890 Hartree
7	CR(1)S14 s(100.00%)	1.999999879	-88.074323755 Hartree
8	CR(2)S14 s(100.00%)	1.999986981	-9.131988970 Hartree
9	CR(3)S14 s(0.00%)p1.00(100.00%)	1.999982628	-6.086384365 Hartree
10	CR(4)S14 s(0.00%)p1.00(100.00%)	1.999979065	-6.086993136 Hartree
11	CR(5)S14 s(0.00%)p1.00(100.00%)	1.999981932	-6.081914739 Hartree
12	CR(1)O15 s(100.00%)	1.999997987	-19.188355864 Hartree
13	CR(1)Cl16 s(100.00%)	1.999999994	-101.373854190 Hartree
14	CR(2)Cl16 s(100.00%)	1.999995025	-9.596413916 Hartree
15	CR(3)Cl16 s(0.00%)p1.00(100.00%)	1.999994577	-7.203255459 Hartree
16	CR(4)Cl16 s(0.00%)p1.00(100.00%)	1.999995555	-7.201918642 Hartree
17	CR(5)Cl16 s(0.00%)p1.00(100.00%)	1.999997397	-7.199196347 Hartree
18	LP(1)O13 s(50.99%)p0.96(48.93%)d0.00(0.08%)	1.972048452	-0.589539087 Hartree
19	LP(2)O13 s(0.89%)p99.99(98.98%)d0.15(0.14%)	1.858757579	-0.358843593 Hartree
20	LP(1)S14 s(70.75%)p0.41(29.21%)d0.00(0.04%)	1.994312990	-0.587277726 Hartree
21	LP(1)O15 s(74.47%)p0.34(25.50%)d0.00(0.03%)	1.995733736	-0.682919582 Hartree
22	LP(2)O15 s(0.79%)p99.99(98.85%)d0.46(0.36%)	1.784958947	-0.322120451 Hartree
23	LP(3)O15 s(0.56%)p99.99(99.06%)d0.69(0.39%)	1.666283203	-0.318333505 Hartree
24	LP(1)Cl16 s(92.12%)p0.09(7.88%)d0.00(0.00%)	1.999305016	-0.727207849 Hartree
25	LP(2)Cl16 s(1.66%)p59.06(98.31%)d0.02(0.03%)	1.974542076	-0.315944257 Hartree
26	LP(3)Cl16 s(0.10%)p99.99(99.87%)d0.31(0.03%)	1.960274612	-0.309009845 Hartree
27	BD(1)C1(C2) 1s(27.86%)p2.59(72.08%)d0.00(0.07%)	0.972737405	-0.079835327 Hartree
28	BD(1)C2(C1) 2s(29.60%)p2.38(70.35%)d0.00(0.05%)	1.027619237	-0.107993215 Hartree
29	BD(1)C1(H18) 1s(24.63%)p3.06(75.29%)d0.00(0.08%)	1.255928790	-0.128797734 Hartree
30	BD(1)H18(C1) 18s(100.00%)	0.738559600	0.105873553 Hartree
31	BD(1)C1(H19) 1s(23.93%)p3.17(75.98%)d0.00(0.08%)	1.240069516	-0.130150177 Hartree
32	BD(1)H19(C1) 19s(100.00%)	0.755793988	0.088967257 Hartree
33	BD(1)C1(H20) 1s(23.57%)p3.24(76.34%)d0.00(0.09%)	1.228705749	-0.129325245 Hartree
34	BD(1)H20(C1) 20s(100.00%)	0.757193084	0.079373955 Hartree
35	BD(1)C2(C3) 2s(29.68%)p2.37(70.27%)d0.00(0.05%)	1.015485922	-0.102854252 Hartree
36	BD(1)C3(C2) 3s(27.02%)p2.70(72.92%)d0.00(0.06%)	0.989093972	-0.085005639 Hartree
37	BD(1)C2(O13) 2s(16.03%)p5.22(83.76%)d0.01(0.21%)	0.624875332	-0.086736965 Hartree
38	BD(1)O13(C2) 13s(30.17%)p2.31(69.70%)d0.00(0.13%)	1.411073495	-0.459945775 Hartree
39	BD(1)C2(H17) 2s(24.81%)p3.03(75.09%)d0.00(0.10%)	1.238433638	-0.163768183 Hartree
40	BD(1)H17(C2) 17s(100.00%)	0.768548463	0.066977714 Hartree
41	BD(1)C3(C4) 3s(28.15%)p2.55(71.80%)d0.00(0.05%)	1.014135653	-0.080772512 Hartree
42	BD(1)C4(C3) 4s(27.07%)p2.69(72.88%)d0.00(0.05%)	0.984242430	-0.070260339 Hartree
43	BD(1)C3(H11) 3s(22.21%)p3.50(77.70%)d0.00(0.09%)	1.230698279	-0.132213344 Hartree
44	BD(1)H11(C3) 11s(100.00%)	0.754002040	0.078137390 Hartree
45	BD(1)C3(H12) 3s(22.66%)p3.41(77.26%)d0.00(0.09%)	1.241532627	-0.133152793 Hartree
46	BD(1)H12(C3) 12s(100.00%)	0.753028267	0.087866190 Hartree
47	BD(1)C4(C5) 4s(27.50%)p2.63(72.45%)d0.00(0.05%)	1.013264750	-0.076166207 Hartree
48	BD(1)C5(C4) 5s(28.49%)p2.51(71.46%)d0.00(0.05%)	0.981394026	-0.065971554 Hartree
49	BD(1)C4(H9) 4s(22.87%)p3.37(77.04%)d0.00(0.09%)	1.232897769	-0.121632840 Hartree
50	BD(1)H9(C4) 9s(100.00%)	0.763145961	0.092534482 Hartree
51	BD(1)C4(H10) 4s(22.58%)p3.42(77.33%)d0.00(0.09%)	1.226692725	-0.122979409 Hartree
52	BD(1)H10(C4) 10s(100.00%)	0.769402342	0.083986867 Hartree
53	BD(1)C5(H6) 5s(24.02%)p3.16(75.89%)d0.00(0.08%)	1.234723046	-0.117144092 Hartree
54	BD(1)H6(C5) 6s(100.00%)	0.759964370	0.096898993 Hartree
55	BD(1)C5(H7) 5s(23.72%)p3.21(76.19%)d0.00(0.09%)	1.227868901	-0.118464422 Hartree
56	BD(1)H7(C5) 7s(100.00%)	0.770950550	0.089050090 Hartree
57	BD(1)C5(H8) 5s(23.76%)p3.21(76.16%)d0.00(0.09%)	1.230382449	-0.118386174 Hartree
58	BD(1)H8(C5) 8s(100.00%)	0.768112212	0.091546541 Hartree
59	BD(1)O13(S14) 13s(17.90%)p4.57(81.88%)d0.01(0.22%)	1.473228157	-0.478553775 Hartree
60	BD(1)S14(O13) 14s(9.60%)p9.22(88.51%)d0.20(1.89%)	0.712917185	-0.163386115 Hartree
61	BD(1)S14(O15) 14s(18.07%)p4.45(80.47%)d0.08(1.47%)	0.683119670	-0.103777249 Hartree
62	BD(1)O15(S14) 15s(24.22%)p3.10(75.09%)d0.03(0.69%)	1.357392805	-0.480761669 Hartree
63	BD(1)S14(Cl16) 14s(3.54%)p26.89(95.26%)d0.34(1.20%)	0.968057322	-0.282804525 Hartree
64	BD(1)Cl16(S14) 16s(6.10%)p15.34(93.64%)d0.04(0.26%)	1.431831185	-0.328222734 Hartree
65	RY(1)C1 s(0.64%)p99.99(92.89%)d10.16(6.48%)	0.002587378	0.812241082 Hartree
66	RY(2)C1 s(1.26%)p72.20(90.90%)d6.23(7.84%)	0.001640539	0.790012326 Hartree
67	RY(3)C1 s(53.83%)p0.78(41.75%)d0.08(4.41%)	0.000419462	1.085210026 Hartree
68	RY(4)C1 s(20.06%)p2.24(44.93%)d1.75(35.01%)	0.000165126	1.365305861 Hartree
69	RY(5)C1 s(22.36%)p0.64(14.24%)d2.84(63.40%)	0.000068709	1.938674503 Hartree
70	RY(6)C1 s(2.56%)p1.87(4.79%)d36.25(92.66%)	0.000018582	1.926887876 Hartree
71	RY(7)C1 s(6.40%)p0.42(2.72%)d14.20(90.88%)	0.000014424	1.977068269 Hartree
72	RY(8)C1 s(3.60%)p0.57(2.05%)d26.18(94.34%)	0.000005314	1.963438113 Hartree
73	RY(9)C1 s(83.34%)p0.04(3.13%)d0.16(13.53%)	0.000002457	3.600134073 Hartree
74	RY(10)C1 s(5.96%)p0.49(2.90%)d15.28(91.13%)	0.000001209	2.077901451 Hartree
75	RY(1)C2 s(0.46%)p99.99(93.25%)d13.83(6.29%)	0.003967016	0.988515385 Hartree
76	RY(2)C2 s(23.20%)p3.06(70.98%)d0.25(5.81%)	0.003449992	0.958112049 Hartree
77	RY(3)C2 s(0.07%)p99.99(94.22%)d87.80(5.71%)	0.002240451	0.773298931 Hartree
78	RY(4)C2 s(14.70%)p0.28(4.15%)d5.52(81.14%)	0.001032735	1.958499966 Hartree
79	RY(5)C2 s(0.10%)p43.79(4.56%)d99.99(95.34%)	0.000877841	2.039547068 Hartree
80	RY(6)C2 s(0.28%)p12.05(3.41%)d99.99(96.31%)	0.000426238	2.001841229 Hartree
81	RY(7)C2 s(8.89%)p1.40(12.46%)d8.85(78.65%)	0.000345772	1.957046772 Hartree
82	RY(8)C2 s(3.52%)p0.60(2.13%)d26.79(94.35%)	0.000199844	2.133016108 Hartree
83	RY(9)C2 s(63.44%)p0.22(13.72%)d0.36(22.85%)	0.000080064	1.857755785 Hartree
84	RY(10)C2 s(85.23%)p0.02(1.64%)d0.15(13.13%)	0.000011351	3.845923431 Hartree
85	RY(1)C3 s(0.30%)p99.99(91.17%)d28.64(8.54%)	0.003323396	1.040051141 Hartree
86	RY(2)C3 s(2.03%)p46.02(93.46%)d2.22(4.51%)	0.002611401	0.829328852 Hartree
87	RY(3)C3 s(13.39%)p5.48(73.29%)d1.00(13.33%)	0.002019165	0.984177247 Hartree
88	RY(4)C3 s(77.94%)p0.16(12.69%)d0.12(9.37%)	0.000524066	1.486156709 Hartree
89	RY(5)C3 s(5.37%)p0.45(2.42%)d17.16(92.21%)	0.000193863	2.049148308 Hartree
90	RY(6)C3 s(4.94%)p2.03(10.02%)d17.23(85.04%)	0.000102963	1.851023317 Hartree
91	RY(7)C3 s(15.44%)p0.59(9.09%)d4.89(75.47%)	0.000050701	2.303279924 Hartree
92	RY(8)C3 s(0.16%)p25.76(4.08%)d99.99(95.76%)	0.000023209	2.055276671 Hartree
93	RY(9)C3 s(45.99%)p0.04(2.02%)d1.13(51.99%)	0.000010283	2.927245200 Hartree
94	RY(10)C3 s(34.41%)p0.06(2.08%)d1.85(63.51%)	0.000004602	2.757845837 Hartree
95	RY(1)C4 s(0.18%)p99.99(88.42%)d61.74(11.40%)	0.002987205	1.040199540 Hartree
96	RY(2)C4 s(6.67%)p13.20(88.00%)d0.80(5.33%)	0.002597163	0.859538694 Hartree
97	RY(3)C4 s(9.04%)p7.26(65.60%)d2.81(25.36%)	0.000827583	1.073443194 Hartree
98	RY(4)C4 s(0.41%)p0.64(0.26%)d99.99(99.32%)	0.000205511	1.858919938 Hartree
99	RY(5)C4 s(22.56%)p0.50(11.35%)d2.93(66.08%)	0.000146296	2.228039587 Hartree
100	RY(6)C4 s(14.19%)p1.16(16.53%)d4.88(69.28%)	0.000071994	1.878875165 Hartree
101	RY(7)C4 s(56.89%)p0.29(16.69%)d0.46(26.42%)	0.000044674	1.467131748 Hartree
102	RY(8)C4 s(65.09%)p0.06(3.87%)d0.48(31.04%)	0.000009441	3.305508927 Hartree
103	RY(9)C4 s(23.01%)p0.33(7.61%)d3.01(69.37%)	0.000004084	2.437083495 Hartree
104	RY(10)C4 s(1.92%)p1.02(1.96%)d50.00(96.12%)	0.000001801	2.001393478 Hartree
105	RY(1)C5 s(1.54%)p56.49(87.24%)d7.26(11.21%)	0.002051587	0.904456013 Hartree
106	RY(2)C5 s(0.00%)p1.00(81.99%)d0.22(18.00%)	0.001410470	0.940023935 Hartree
107	RY(3)C5 s(65.71%)p0.30(19.61%)d0.22(14.68%)	0.000129921	1.666234217 Hartree
108	RY(4)C5 s(22.73%)p3.28(74.47%)d0.12(2.80%)	0.000103008	0.766819774 Hartree
109	RY(5)C5 s(0.41%)p17.50(7.21%)d99.99(92.37%)	0.000009263	1.769929411 Hartree
110	RY(6)C5 s(18.51%)p0.53(9.80%)d3.87(71.70%)	0.000003342	1.734036658 Hartree
111	RY(7)C5 s(1.33%)p7.16(9.53%)d66.95(89.14%)	0.000001597	1.928503515 Hartree
112	RY(8)C5 s(47.44%)p0.07(3.34%)d1.04(49.22%)	0.000001231	3.073855403 Hartree
113	RY(9)C5 s(14.77%)p0.25(3.73%)d5.52(81.50%)	0.000000203	2.238922819 Hartree
114	RY(10)C5 s(27.56%)p0.12(3.38%)d2.51(69.06%)	0.000000592	2.502510704 Hartree
115	RY(1)H6 s(100.00%)	0.000717809	0.644665596 Hartree
116	RY(1)H7 s(100.00%)	0.000992731	0.657456590 Hartree
117	RY(1)H8 s(100.00%)	0.000983981	0.657787046 Hartree
118	RY(1)H9 s(100.00%)	0.002361306	0.703984381 Hartree
119	RY(1)H10 s(100.00%)	0.001619074	0.661654072 Hartree
120	RY(1)H11 s(100.00%)	0.001363107	0.665480144 Hartree
121	RY(1)H12 s(100.00%)	0.001903252	0.663541170 Hartree
122	RY(1)O13 s(82.23%)p0.11(8.80%)d0.11(8.97%)	0.002724037	1.572503972 Hartree
123	RY(2)O13 s(5.36%)p16.73(89.64%)d0.93(5.00%)	0.002049657	1.117590772 Hartree
124	RY(3)O13 s(4.88%)p17.34(84.58%)d2.16(10.54%)	0.001620405	1.225416741 Hartree
125	RY(4)O13 s(6.12%)p14.14(86.49%)d1.21(7.39%)	0.001326317	1.420264789 Hartree
126	RY(5)O13 s(5.22%)p0.52(2.74%)d17.64(92.04%)	0.000142570	2.080037409 Hartree
127	RY(6)O13 s(8.44%)p0.78(6.55%)d10.08(85.02%)	0.000108064	2.022425714 Hartree
128	RY(7)O13 s(55.96%)p0.05(2.59%)d0.74(41.45%)	0.000046809	2.832826355 Hartree
129	RY(8)O13 s(18.07%)p0.29(5.15%)d4.25(76.77%)	0.000028883	2.334041065 Hartree
130	RY(9)O13 s(10.30%)p0.07(0.77%)d8.64(88.93%)	0.000016787	2.213426227 Hartree
131	RY(10)O13 s(3.48%)p3.79(13.20%)d23.94(83.32%)	0.000006438	2.039778791 Hartree
132	RY(1)S14 s(8.55%)p1.29(11.01%)d9.41(80.44%)	0.048409874	0.759269722 Hartree
133	RY(2)S14 s(6.06%)p1.03(6.23%)d14.47(87.71%)	0.032846979	0.732863804 Hartree
134	RY(3)S14 s(7.96%)p3.28(26.12%)d8.28(65.91%)	0.015661641	0.719126586 Hartree
135	RY(4)S14 s(15.03%)p0.57(8.60%)d5.08(76.37%)	0.011476817	0.684619973 Hartree
136	RY(5)S14 s(6.14%)p5.12(31.46%)d10.16(62.40%)	0.006162251	0.619395093 Hartree
137	RY(6)S14 s(3.58%)p11.51(41.19%)d15.43(55.23%)	0.002272697	0.766414884 Hartree
138	RY(7)S14 s(9.04%)p5.33(48.25%)d4.72(42.71%)	0.000710467	0.770569772 Hartree
139	RY(8)S14 s(22.69%)p3.20(72.53%)d0.21(4.78%)	0.000566603	0.570342218 Hartree
140	RY(9)S14 s(19.68%)p3.10(60.95%)d0.98(19.37%)	0.000214930	0.507899379 Hartree
141	RY(10)S14 s(99.30%)p0.00(0.22%)d0.00(0.48%)	0.000001752	3.856179679 Hartree
142	RY(1)O15 s(9.04%)p10.01(90.44%)d0.06(0.52%)	0.001912879	1.189322879 Hartree
143	RY(2)O15 s(5.99%)p15.56(93.16%)d0.14(0.85%)	0.001096561	1.090395092 Hartree
144	RY(3)O15 s(83.03%)p0.14(11.83%)d0.06(5.15%)	0.000634721	1.850190521 Hartree
145	RY(4)O15 s(4.72%)p0.61(2.87%)d19.59(92.42%)	0.000114542	2.063678565 Hartree
146	RY(5)O15 s(39.84%)p0.12(4.69%)d1.39(55.46%)	0.000065450	2.333075650 Hartree
147	RY(6)O15 s(3.53%)p0.93(3.28%)d26.43(93.19%)	0.000030903	1.891130200 Hartree
148	RY(7)O15 s(8.37%)p3.30(27.66%)d7.64(63.97%)	0.000019436	1.597918368 Hartree
149	RY(8)O15 s(3.87%)p15.56(60.13%)d9.32(36.01%)	0.000010382	1.461682864 Hartree
150	RY(9)O15 s(10.45%)p0.15(1.60%)d8.42(87.96%)	0.000006062	1.981825948 Hartree
151	RY(10)O15 s(31.15%)p0.19(5.85%)d2.02(63.00%)	0.000000475	2.365238162 Hartree
152	RY(1)Cl16 s(26.17%)p1.73(45.21%)d1.09(28.62%)	0.002921010	0.572674910 Hartree
153	RY(2)Cl16 s(6.58%)p3.35(22.03%)d10.86(71.39%)	0.000474254	0.797987913 Hartree
154	RY(3)Cl16 s(1.21%)p54.55(66.02%)d27.08(32.77%)	0.000388340	0.738123937 Hartree
155	RY(4)Cl16 s(0.87%)p30.13(26.27%)d83.57(72.86%)	0.000239846	0.774270612 Hartree
156	RY(5)Cl16 s(8.54%)p2.19(18.73%)d8.52(72.73%)	0.000044897	1.036425997 Hartree
157	RY(6)Cl16 s(20.61%)p1.78(36.66%)d2.07(42.73%)	0.000031661	0.776973856 Hartree
158	RY(7)Cl16 s(20.60%)p3.06(63.12%)d0.79(16.28%)	0.000014995	0.553709770 Hartree
159	RY(8)Cl16 s(25.08%)p0.66(16.47%)d2.33(58.45%)	0.000007492	1.222452687 Hartree
160	RY(9)Cl16 s(6.29%)p0.36(2.29%)d14.54(91.42%)	0.000002669	0.910960587 Hartree
161	RY(10)Cl16 s(84.07%)p0.04(3.49%)d0.15(12.44%)	0.000000220	3.730214909 Hartree
162	RY(1)H17 s(100.00%)	0.002628213	0.651584453 Hartree
163	RY(1)H18 s(100.00%)	0.000975338	0.672748164 Hartree
164	RY(1)H19 s(100.00%)	0.001145213	0.658274204 Hartree
165	RY(1)H20 s(100.00%)	0.000674161	0.654903254 Hartree

Natural Bond Orbitals

Display Range		- / 165
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	CR(1)C1	828	1.999994422	-10.195381437 Hartree
2	CR(1)C2	829	1.999993741	-10.276754344 Hartree
3	CR(1)C3	830	1.999994387	-10.205716655 Hartree
4	CR(1)C4	831	1.999994283	-10.201017222 Hartree
5	CR(1)C5	832	1.999994517	-10.188484860 Hartree
6	CR(1)O13	833	1.999998034	-19.217617890 Hartree
7	CR(1)S14	834	1.999999879	-88.074323755 Hartree
8	CR(2)S14	835	1.999986981	-9.131988970 Hartree
9	CR(3)S14	836	1.999982628	-6.086384365 Hartree
10	CR(4)S14	837	1.999979065	-6.086993136 Hartree
11	CR(5)S14	838	1.999981932	-6.081914739 Hartree
12	CR(1)O15	839	1.999997987	-19.188355864 Hartree
13	CR(1)Cl16	840	1.999999994	-101.373854190 Hartree
14	CR(2)Cl16	841	1.999995025	-9.596413916 Hartree
15	CR(3)Cl16	842	1.999994577	-7.203255459 Hartree
16	CR(4)Cl16	843	1.999995555	-7.201918642 Hartree
17	CR(5)Cl16	844	1.999997397	-7.199196347 Hartree
18	LP(1)O13	845	1.972048452	-0.589539087 Hartree
19	LP(2)O13	846	1.858757579	-0.358843593 Hartree
20	LP(1)S14	847	1.994312990	-0.587277726 Hartree
21	LP(1)O15	848	1.995733736	-0.682919582 Hartree
22	LP(2)O15	849	1.784958947	-0.322120451 Hartree
23	LP(3)O15	850	1.666283203	-0.318333505 Hartree
24	LP(1)Cl16	851	1.999305016	-0.727207849 Hartree
25	LP(2)Cl16	852	1.974542076	-0.315944257 Hartree
26	LP(3)Cl16	853	1.960274612	-0.309009845 Hartree
27	BD(1)C1-C2	854, 855	1.985378317	-0.557008747 Hartree
28	BD(1)C1-H18	856, 857	1.987878709	-0.478769484 Hartree
29	BD(1)C1-H19	858, 859	1.988521170	-0.480591750 Hartree
30	BD(1)C1-H20	860, 861	1.980543292	-0.483673486 Hartree
31	BD(1)C2-C3	862, 863	1.980573786	-0.555183838 Hartree
32	BD(1)C2-O13	864, 865	1.983139692	-0.744832376 Hartree
33	BD(1)C2-H17	866, 867	1.980377929	-0.516985498 Hartree
34	BD(1)C3-C4	868, 869	1.984897529	-0.527399415 Hartree
35	BD(1)C3-H11	870, 871	1.971884586	-0.479626423 Hartree
36	BD(1)C3-H12	872, 873	1.979517666	-0.477524725 Hartree
37	BD(1)C4-C5	874, 875	1.989233440	-0.522215737 Hartree
38	BD(1)C4-H9	876, 877	1.981062693	-0.472164418 Hartree
39	BD(1)C4-H10	878, 879	1.981897856	-0.472855386 Hartree
40	BD(1)C5-H6	880, 881	1.990065466	-0.471696696 Hartree
41	BD(1)C5-H7	882, 883	1.991184907	-0.472349848 Hartree
42	BD(1)C5-H8	884, 885	1.990982065	-0.471768013 Hartree
43	BD(1)O13-S14	886, 887	1.985675842	-0.725179916 Hartree
44	BD(1)S14-O15	888, 889	1.991090682	-0.848350119 Hartree
45	BD(1)S14-Cl16	890, 891	1.991119764	-0.493199996 Hartree
46	BD*(1)C1-C2		0.014978324	0.369180206 Hartree
47	BD*(1)C1-H18		0.006609681	0.455845302 Hartree
48	BD*(1)C1-H19		0.007342333	0.439408829 Hartree
49	BD*(1)C1-H20		0.005355541	0.433722196 Hartree
50	BD*(1)C2-C3		0.024006108	0.367323947 Hartree
51	BD*(1)C2-O13		0.052809135	0.198149636 Hartree
52	BD*(1)C2-H17		0.026604172	0.420195030 Hartree
53	BD*(1)C3-C4		0.013480553	0.376366564 Hartree
54	BD*(1)C3-H11		0.012815733	0.425550469 Hartree
55	BD*(1)C3-H12		0.015043228	0.432238122 Hartree
56	BD*(1)C4-C5		0.005425336	0.380077976 Hartree
57	BD*(1)C4-H9		0.014981036	0.443066060 Hartree
58	BD*(1)C4-H10		0.014197210	0.433862844 Hartree
59	BD*(1)C5-H6		0.004621950	0.451451597 Hartree
60	BD*(1)C5-H7		0.007634544	0.442935516 Hartree
61	BD*(1)C5-H8		0.007512596	0.444928380 Hartree
62	BD*(1)O13-S14		0.200469500	0.083240026 Hartree
63	BD*(1)S14-O15		0.049421792	0.263811200 Hartree
64	BD*(1)S14-Cl16		0.408768743	-0.117827263 Hartree
65	RY(1)C1	892	0.002587378	0.812241082 Hartree
66	RY(2)C1	893	0.001640539	0.790012326 Hartree
67	RY(3)C1	894	0.000419462	1.085210026 Hartree
68	RY(4)C1	895	0.000165126	1.365305861 Hartree
69	RY(5)C1	896	0.000068709	1.938674503 Hartree
70	RY(6)C1	897	0.000018582	1.926887876 Hartree
71	RY(7)C1	898	0.000014424	1.977068269 Hartree
72	RY(8)C1	899	0.000005314	1.963438113 Hartree
73	RY(9)C1	900	0.000002457	3.600134073 Hartree
74	RY(10)C1	901	0.000001209	2.077901451 Hartree
75	RY(1)C2	902	0.003967016	0.988515385 Hartree
76	RY(2)C2	903	0.003449992	0.958112049 Hartree
77	RY(3)C2	904	0.002240451	0.773298931 Hartree
78	RY(4)C2	905	0.001032735	1.958499966 Hartree
79	RY(5)C2	906	0.000877841	2.039547068 Hartree
80	RY(6)C2	907	0.000426238	2.001841229 Hartree
81	RY(7)C2	908	0.000345772	1.957046772 Hartree
82	RY(8)C2	909	0.000199844	2.133016108 Hartree
83	RY(9)C2	910	0.000080064	1.857755785 Hartree
84	RY(10)C2	911	0.000011351	3.845923431 Hartree
85	RY(1)C3	912	0.003323396	1.040051141 Hartree
86	RY(2)C3	913	0.002611401	0.829328852 Hartree
87	RY(3)C3	914	0.002019165	0.984177247 Hartree
88	RY(4)C3	915	0.000524066	1.486156709 Hartree
89	RY(5)C3	916	0.000193863	2.049148308 Hartree
90	RY(6)C3	917	0.000102963	1.851023317 Hartree
91	RY(7)C3	918	0.000050701	2.303279924 Hartree
92	RY(8)C3	919	0.000023209	2.055276671 Hartree
93	RY(9)C3	920	0.000010283	2.927245200 Hartree
94	RY(10)C3	921	0.000004602	2.757845837 Hartree
95	RY(1)C4	922	0.002987205	1.040199540 Hartree
96	RY(2)C4	923	0.002597163	0.859538694 Hartree
97	RY(3)C4	924	0.000827583	1.073443194 Hartree
98	RY(4)C4	925	0.000205511	1.858919938 Hartree
99	RY(5)C4	926	0.000146296	2.228039587 Hartree
100	RY(6)C4	927	0.000071994	1.878875165 Hartree
101	RY(7)C4	928	0.000044674	1.467131748 Hartree
102	RY(8)C4	929	0.000009441	3.305508927 Hartree
103	RY(9)C4	930	0.000004084	2.437083495 Hartree
104	RY(10)C4	931	0.000001801	2.001393478 Hartree
105	RY(1)C5	932	0.002051587	0.904456013 Hartree
106	RY(2)C5	933	0.001410470	0.940023935 Hartree
107	RY(3)C5	934	0.000129921	1.666234217 Hartree
108	RY(4)C5	935	0.000103008	0.766819774 Hartree
109	RY(5)C5	936	0.000009263	1.769929411 Hartree
110	RY(6)C5	937	0.000003342	1.734036658 Hartree
111	RY(7)C5	938	0.000001597	1.928503515 Hartree
112	RY(8)C5	939	0.000001231	3.073855403 Hartree
113	RY(9)C5	940	0.000000203	2.238922819 Hartree
114	RY(10)C5	941	0.000000592	2.502510704 Hartree
115	RY(1)H6	942	0.000717809	0.644665596 Hartree
116	RY(1)H7	943	0.000992731	0.657456590 Hartree
117	RY(1)H8	944	0.000983981	0.657787046 Hartree
118	RY(1)H9	945	0.002361306	0.703984381 Hartree
119	RY(1)H10	946	0.001619074	0.661654072 Hartree
120	RY(1)H11	947	0.001363107	0.665480144 Hartree
121	RY(1)H12	948	0.001903252	0.663541170 Hartree
122	RY(1)O13	949	0.002724037	1.572503972 Hartree
123	RY(2)O13	950	0.002049657	1.117590772 Hartree
124	RY(3)O13	951	0.001620405	1.225416741 Hartree
125	RY(4)O13	952	0.001326317	1.420264789 Hartree
126	RY(5)O13	953	0.000142570	2.080037409 Hartree
127	RY(6)O13	954	0.000108064	2.022425714 Hartree
128	RY(7)O13	955	0.000046809	2.832826355 Hartree
129	RY(8)O13	956	0.000028883	2.334041065 Hartree
130	RY(9)O13	957	0.000016787	2.213426227 Hartree
131	RY(10)O13	958	0.000006438	2.039778791 Hartree
132	RY(1)S14	959	0.048409874	0.759269722 Hartree
133	RY(2)S14	960	0.032846979	0.732863804 Hartree
134	RY(3)S14	961	0.015661641	0.719126586 Hartree
135	RY(4)S14	962	0.011476817	0.684619973 Hartree
136	RY(5)S14	963	0.006162251	0.619395093 Hartree
137	RY(6)S14	964	0.002272697	0.766414884 Hartree
138	RY(7)S14	965	0.000710467	0.770569772 Hartree
139	RY(8)S14	966	0.000566603	0.570342218 Hartree
140	RY(9)S14	967	0.000214930	0.507899379 Hartree
141	RY(10)S14	968	0.000001752	3.856179679 Hartree
142	RY(1)O15	969	0.001912879	1.189322879 Hartree
143	RY(2)O15	970	0.001096561	1.090395092 Hartree
144	RY(3)O15	971	0.000634721	1.850190521 Hartree
145	RY(4)O15	972	0.000114542	2.063678565 Hartree
146	RY(5)O15	973	0.000065450	2.333075650 Hartree
147	RY(6)O15	974	0.000030903	1.891130200 Hartree
148	RY(7)O15	975	0.000019436	1.597918368 Hartree
149	RY(8)O15	976	0.000010382	1.461682864 Hartree
150	RY(9)O15	977	0.000006062	1.981825948 Hartree
151	RY(10)O15	978	0.000000475	2.365238162 Hartree
152	RY(1)Cl16	979	0.002921010	0.572674910 Hartree
153	RY(2)Cl16	980	0.000474254	0.797987913 Hartree
154	RY(3)Cl16	981	0.000388340	0.738123937 Hartree
155	RY(4)Cl16	982	0.000239846	0.774270612 Hartree
156	RY(5)Cl16	983	0.000044897	1.036425997 Hartree
157	RY(6)Cl16	984	0.000031661	0.776973856 Hartree
158	RY(7)Cl16	985	0.000014995	0.553709770 Hartree
159	RY(8)Cl16	986	0.000007492	1.222452687 Hartree
160	RY(9)Cl16	987	0.000002669	0.910960587 Hartree
161	RY(10)Cl16	988	0.000000220	3.730214909 Hartree
162	RY(1)H17	989	0.002628213	0.651584453 Hartree
163	RY(1)H18	990	0.000975338	0.672748164 Hartree
164	RY(1)H19	991	0.001145213	0.658274204 Hartree
165	RY(1)H20	992	0.000674161	0.654903254 Hartree

Quote

THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?)

WebMO Job Summary

379096: C5H11O2SCl (S)-2-pentanol with SOCl leaving group, 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

Quote