WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	C2H6OS
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-553.286693036 Hartree
Dipole Moment	4.1603 Debye
Server	class (397456)
CPU time	103.6 sec

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.416993
2	S	0.553707
3	C	-0.416993
4	H	0.159969
5	H	0.138283
6	H	0.149092
7	O	-0.614410
8	H	0.159969
9	H	0.149092
10	H	0.138283

Molecular Orbitals

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-88.95155
2	-	2	-	-19.086
3	-	2	-	-10.20346
4	-	2	-	-10.20345
5	-	2	-	-8.02595
6	-	2	-	-5.98864
7	-	2	-	-5.98802
8	-	2	-	-5.98208
9	-	2	-	-1.01628
10	-	2	-	-0.79707
11	-	2	-	-0.72888
12	-	2	-	-0.61108
13	-	2	-	-0.47555
14	-	2	-	-0.46597
15	-	2	-	-0.46484
16	-	2	-	-0.43439
17	-	2	-	-0.41126
18	-	2	-	-0.40047
19	-	2	-	-0.364
20	-	2	-	-0.27887
21	-	2	-	-0.23911
22	-	0	-	-0.00443
23	-	0	-	0.00194
24	-	0	-	0.01497
25	-	0	-	0.02477
26	-	0	-	0.04023
27	-	0	-	0.04171
28	-	0	-	0.05048
29	-	0	-	0.05911
30	-	0	-	0.07029
31	-	0	-	0.07527
32	-	0	-	0.08868
33	-	0	-	0.10507
34	-	0	-	0.10847
35	-	0	-	0.1297
36	-	0	-	0.13221
37	-	0	-	0.14401
38	-	0	-	0.14827
39	-	0	-	0.15741
40	-	0	-	0.19272
41	-	0	-	0.21169
42	-	0	-	0.24956
43	-	0	-	0.2566
44	-	0	-	0.27282
45	-	0	-	0.27955
46	-	0	-	0.29942
47	-	0	-	0.29949
48	-	0	-	0.31404
49	-	0	-	0.32911
50	-	0	-	0.36155
51	-	0	-	0.36169
52	-	0	-	0.43097
53	-	0	-	0.43431
54	-	0	-	0.44099
55	-	0	-	0.46404
56	-	0	-	0.47074
57	-	0	-	0.48751
58	-	0	-	0.48948
59	-	0	-	0.56089
60	-	0	-	0.58715
61	-	0	-	0.60079
62	-	0	-	0.60584
63	-	0	-	0.66871
64	-	0	-	0.69019
65	-	0	-	0.71708
66	-	0	-	0.75159
67	-	0	-	0.75591
68	-	0	-	0.77639
69	-	0	-	0.80094
70	-	0	-	0.84264
71	-	0	-	0.8601
72	-	0	-	0.87119
73	-	0	-	0.89998
74	-	0	-	0.96879
75	-	0	-	0.97975
76	-	0	-	1.10294
77	-	0	-	1.10732
78	-	0	-	1.11655
79	-	0	-	1.14328
80	-	0	-	1.1695
81	-	0	-	1.2238
82	-	0	-	1.24098
83	-	0	-	1.41647
84	-	0	-	1.42172
85	-	0	-	1.52574
86	-	0	-	1.53741
87	-	0	-	1.54744
88	-	0	-	1.64872
89	-	0	-	1.66086
90	-	0	-	1.66485
91	-	0	-	1.72382
92	-	0	-	1.73461
93	-	0	-	1.77799
94	-	0	-	1.82899
95	-	0	-	1.87755
96	-	0	-	1.89558
97	-	0	-	1.92467
98	-	0	-	1.94444
99	-	0	-	2.03988
100	-	0	-	2.12134
101	-	0	-	2.15494
102	-	0	-	2.16091
103	-	0	-	2.18143
104	-	0	-	2.19563
105	-	0	-	2.21533
106	-	0	-	2.23224
107	-	0	-	2.25011
108	-	0	-	2.29352
109	-	0	-	2.33747
110	-	0	-	2.41854
111	-	0	-	2.49492
112	-	0	-	2.51566
113	-	0	-	2.54637
114	-	0	-	2.59405
115	-	0	-	2.64839
116	-	0	-	2.67246
117	-	0	-	2.70401
118	-	0	-	2.72792
119	-	0	-	2.86896
120	-	0	-	2.93633
121	-	0	-	3.08099
122	-	0	-	3.08498
123	-	0	-	3.15803
124	-	0	-	3.18409
125	-	0	-	3.27836
126	-	0	-	3.30525
127	-	0	-	3.35115
128	-	0	-	3.36754
129	-	0	-	3.37097
130	-	0	-	3.46742
131	-	0	-	3.67586
132	-	0	-	3.76489
133	-	0	-	4.14237
134	-	0	-	4.14954
135	-	0	-	4.1712
136	-	0	-	4.19506
137	-	0	-	5.05676
138	-	0	-	5.06574
139	-	0	-	5.19559
140	-	0	-	6.77692
141	-	0	-	6.80268
142	-	0	-	6.94522
143	-	0	-	6.9615
144	-	0	-	7.27322
145	-	0	-	8.13271
146	-	0	-	17.42956
147	-	0	-	17.5483
148	-	0	-	17.55889
149	-	0	-	23.91607
150	-	0	-	23.91616
151	-	0	-	49.93479
152	-	0	-	189.27453
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.76900
2	S	1.20012
3	C	-0.76900
4	H	0.22704
5	H	0.21305
6	H	0.21913
7	O	-0.98057
8	H	0.22704
9	H	0.21913
10	H	0.21305

Natural Atomic Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	C1 Cor(1S)	1.999291887	-	-10.078438174
2	C1 Val(2S)	1.207600720	-	-0.369278481
3	C1 Ryd(3S)	0.001782230	-	0.361542120
4	C1 Ryd(4S)	0.001278810	-	1.015833573
5	C1 Ryd(5S)	0.000001046	-	23.397646323
6	C1 Val(2p)	1.233735906	-	-0.140448009
7	C1 Ryd(4p)	0.001317217	-	0.569567239
8	C1 Ryd(3p)	0.000160592	-	0.222661690
9	C1 Ryd(5p)	0.000018651	-	3.113928353
10	C1 Val(2p)	1.156733277	-	-0.159432158
11	C1 Ryd(4p)	0.000812274	-	0.576791876
12	C1 Ryd(3p)	0.000175304	-	0.212222933
13	C1 Ryd(5p)	0.000097277	-	3.069127886
14	C1 Val(2p)	1.155730127	-	-0.165172121
15	C1 Ryd(4p)	0.001940868	-	0.630168848
16	C1 Ryd(3p)	0.000661508	-	0.197818976
17	C1 Ryd(5p)	0.000058847	-	3.082020677
18	C1 Ryd(3d)	0.001717117	-	1.459610490
19	C1 Ryd(4d)	0.000077382	-	3.219246747
20	C1 Ryd(3d)	0.000618644	-	1.091615984
21	C1 Ryd(4d)	0.000061752	-	2.943500768
22	C1 Ryd(3d)	0.002336876	-	1.573786666
23	C1 Ryd(4d)	0.000122291	-	3.226233773
24	C1 Ryd(3d)	0.001083904	-	1.245725157
25	C1 Ryd(4d)	0.000031158	-	3.019997261
26	C1 Ryd(3d)	0.001441648	-	1.376168058
27	C1 Ryd(4d)	0.000108980	-	3.202504407
28	S2 Cor(1S)	1.999999876	-	-87.867498163
29	S2 Cor(2S)	1.999197157	-	-8.886176296
30	S2 Val(3S)	1.500573692	-	-0.659979520
31	S2 Ryd(4S)	0.029035739	-	0.696667963
32	S2 Ryd(5S)	0.001024327	-	0.710934737
33	S2 Ryd(6S)	0.000011241	-	14.100898515
34	S2 Ryd(7S)	0.000000027	-	182.624317785
35	S2 Cor(2p)	1.999889081	-	-5.975084652
36	S2 Val(3p)	1.118334819	-	-0.193644859
37	S2 Ryd(5p)	0.009547867	-	1.017947456
38	S2 Ryd(4p)	0.000435495	-	0.545206011
39	S2 Ryd(6p)	0.000629371	-	1.374005218
40	S2 Ryd(7p)	0.000015649	-	16.787213331
41	S2 Cor(2p)	1.999937365	-	-5.978280623
42	S2 Val(3p)	1.091345931	-	-0.203179524
43	S2 Ryd(5p)	0.003122177	-	1.113157460
44	S2 Ryd(4p)	0.001224748	-	0.362809023
45	S2 Ryd(6p)	0.000475945	-	1.317189799
46	S2 Ryd(7p)	0.000001874	-	16.585690810
47	S2 Cor(2p)	1.999929799	-	-5.980011427
48	S2 Val(3p)	0.950730364	-	-0.195463153
49	S2 Ryd(5p)	0.002698286	-	0.994596678
50	S2 Ryd(4p)	0.000791741	-	0.308874121
51	S2 Ryd(6p)	0.000300087	-	1.456892693
52	S2 Ryd(7p)	0.000003100	-	16.584573361
53	S2 Ryd(3d)	0.014265309	-	0.758947817
54	S2 Ryd(4d)	0.000163206	-	2.352500295
55	S2 Ryd(3d)	0.015345067	-	0.669201054
56	S2 Ryd(4d)	0.000003530	-	2.358522818
57	S2 Ryd(3d)	0.027120155	-	0.898808790
58	S2 Ryd(4d)	0.000027570	-	2.574926562
59	S2 Ryd(3d)	0.027073080	-	0.805972605
60	S2 Ryd(4d)	0.000083518	-	2.471001328
61	S2 Ryd(3d)	0.006460387	-	0.728487093
62	S2 Ryd(4d)	0.000083904	-	2.366593593
63	C3 Cor(1S)	1.999291887	-	-10.078438174
64	C3 Val(2S)	1.207600720	-	-0.369278481
65	C3 Ryd(3S)	0.001782230	-	0.361542120
66	C3 Ryd(4S)	0.001278810	-	1.015833573
67	C3 Ryd(5S)	0.000001046	-	23.397646324
68	C3 Val(2p)	1.233735906	-	-0.140448009
69	C3 Ryd(4p)	0.001317217	-	0.569567239
70	C3 Ryd(3p)	0.000160592	-	0.222661690
71	C3 Ryd(5p)	0.000018651	-	3.113928353
72	C3 Val(2p)	1.156733277	-	-0.159432158
73	C3 Ryd(4p)	0.000812274	-	0.576791876
74	C3 Ryd(3p)	0.000175304	-	0.212222933
75	C3 Ryd(5p)	0.000097277	-	3.069127886
76	C3 Val(2p)	1.155730127	-	-0.165172121
77	C3 Ryd(4p)	0.001940868	-	0.630168848
78	C3 Ryd(3p)	0.000661508	-	0.197818976
79	C3 Ryd(5p)	0.000058847	-	3.082020677
80	C3 Ryd(3d)	0.001717117	-	1.459610490
81	C3 Ryd(4d)	0.000077382	-	3.219246747
82	C3 Ryd(3d)	0.000618644	-	1.091615984
83	C3 Ryd(4d)	0.000061752	-	2.943500768
84	C3 Ryd(3d)	0.002336876	-	1.573786666
85	C3 Ryd(4d)	0.000122291	-	3.226233773
86	C3 Ryd(3d)	0.001083904	-	1.245725157
87	C3 Ryd(4d)	0.000031158	-	3.019997261
88	C3 Ryd(3d)	0.001441648	-	1.376168058
89	C3 Ryd(4d)	0.000108980	-	3.202504407
90	H4 Val(1S)	0.771523496	-	0.013157226
91	H4 Ryd(2S)	0.000760703	-	0.858781839
92	H4 Ryd(3S)	0.000116597	-	1.861104983
93	H4 Ryd(2p)	0.000117300	-	1.864368630
94	H4 Ryd(2p)	0.000161511	-	2.147110120
95	H4 Ryd(2p)	0.000278054	-	2.589234382
96	H5 Val(1S)	0.785103497	-	-0.003874305
97	H5 Ryd(2S)	0.001148650	-	0.919563898
98	H5 Ryd(3S)	0.000118682	-	1.810738395
99	H5 Ryd(2p)	0.000239072	-	2.487790843
100	H5 Ryd(2p)	0.000184650	-	2.149473003
101	H5 Ryd(2p)	0.000160260	-	1.938577736
102	H6 Val(1S)	0.777829355	-	0.007287710
103	H6 Ryd(2S)	0.002342891	-	0.745899583
104	H6 Ryd(3S)	0.000086940	-	2.008807914
105	H6 Ryd(2p)	0.000248546	-	2.435957863
106	H6 Ryd(2p)	0.000209712	-	2.223423719
107	H6 Ryd(2p)	0.000149231	-	1.939814119
108	O7 Cor(1S)	1.999848984	-	-18.882304445
109	O7 Val(2S)	1.838691202	-	-0.947343512
110	O7 Ryd(3S)	0.001066752	-	0.874457116
111	O7 Ryd(4S)	0.000242529	-	2.094395572
112	O7 Ryd(5S)	0.000000201	-	49.609380145
113	O7 Val(2p)	1.504178307	-	-0.294222563
114	O7 Ryd(3p)	0.002101990	-	0.636634765
115	O7 Ryd(4p)	0.000292441	-	1.027843312
116	O7 Ryd(5p)	0.000075298	-	4.985357251
117	O7 Val(2p)	1.791862975	-	-0.271777407
118	O7 Ryd(3p)	0.002539580	-	0.533453884
119	O7 Ryd(4p)	0.000224353	-	1.056673614
120	O7 Ryd(5p)	0.000025861	-	5.016149270
121	O7 Val(2p)	1.809628377	-	-0.263092185
122	O7 Ryd(3p)	0.001593042	-	0.450022099
123	O7 Ryd(4p)	0.000185706	-	1.071314043
124	O7 Ryd(5p)	0.000003489	-	4.992413705
125	O7 Ryd(3d)	0.009268291	-	1.755031819
126	O7 Ryd(4d)	0.000029353	-	6.964783582
127	O7 Ryd(3d)	0.005896291	-	1.681408206
128	O7 Ryd(4d)	0.000018247	-	6.877183051
129	O7 Ryd(3d)	0.001215405	-	1.574165100
130	O7 Ryd(4d)	0.000004883	-	6.809761990
131	O7 Ryd(3d)	0.008281444	-	1.775652133
132	O7 Ryd(4d)	0.000015588	-	6.942874269
133	O7 Ryd(3d)	0.003273555	-	1.615110514
134	O7 Ryd(4d)	0.000003497	-	6.841120256
135	H8 Val(1S)	0.771523496	-	0.013157226
136	H8 Ryd(2S)	0.000760703	-	0.858781839
137	H8 Ryd(3S)	0.000116597	-	1.861104983
138	H8 Ryd(2p)	0.000117300	-	1.864368630
139	H8 Ryd(2p)	0.000161511	-	2.147110120
140	H8 Ryd(2p)	0.000278054	-	2.589234382
141	H9 Val(1S)	0.777829355	-	0.007287710
142	H9 Ryd(2S)	0.002342891	-	0.745899583
143	H9 Ryd(3S)	0.000086940	-	2.008807914
144	H9 Ryd(2p)	0.000248546	-	2.435957863
145	H9 Ryd(2p)	0.000209712	-	2.223423719
146	H9 Ryd(2p)	0.000149231	-	1.939814119
147	H10 Val(1S)	0.785103497	-	-0.003874305
148	H10 Ryd(2S)	0.001148650	-	0.919563898
149	H10 Ryd(3S)	0.000118682	-	1.810738395
150	H10 Ryd(2p)	0.000239072	-	2.487790843
151	H10 Ryd(2p)	0.000184650	-	2.149473003
152	H10 Ryd(2p)	0.000160260	-	1.938577736

Natural Hybrid Orbitals

					Show all
Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1(S2) 1s(21.03%)p3.75(78.77%)d0.01(0.19%)	1.095512513	-	-0.253879117
2	BD(1)S2(C1) 2s(15.03%)p5.56(83.59%)d0.09(1.38%)	0.998407972	-	-0.233777749
3	BD(1)C1(H8) 1s(25.91%)p2.85(73.97%)d0.00(0.12%)	1.226172119	-	-0.186208271
4	BD(1)H8(C1) 8s(99.97%)p0.00(0.03%)	0.771740552	-	0.014651783
5	BD(1)C1(H9) 1s(26.75%)p2.73(73.14%)d0.00(0.10%)	1.228112641	-	-0.191094106
6	BD(1)H9(C1) 9s(99.97%)p0.00(0.03%)	0.778057260	-	0.011048225
7	BD(1)C1(H10) 1s(26.26%)p2.80(73.62%)d0.00(0.12%)	1.212402883	-	-0.189164812
8	BD(1)H10(C1) 10s(99.97%)p0.00(0.03%)	0.785333329	-	-0.001411335
9	BD(1)S2(C3) 2s(15.03%)p5.56(83.59%)d0.09(1.38%)	0.998407972	-	-0.233777749
10	BD(1)C3(S2) 3s(21.03%)p3.75(78.77%)d0.01(0.19%)	1.095512513	-	-0.253879117
11	BD(1)S2(O7) 2s(20.39%)p3.85(78.59%)d0.05(1.02%)	0.737209096	-	-0.157752186
12	BD(1)O7(S2) 7s(21.35%)p3.64(77.67%)d0.05(0.98%)	1.278313374	-	-0.450221312
13	BD(1)C3(H4) 3s(25.91%)p2.85(73.97%)d0.00(0.12%)	1.226172119	-	-0.186208271
14	BD(1)H4(C3) 4s(99.97%)p0.00(0.03%)	0.771740552	-	0.014651783
15	BD(1)C3(H5) 3s(26.26%)p2.80(73.62%)d0.00(0.12%)	1.212402883	-	-0.189164812
16	BD(1)H5(C3) 5s(99.97%)p0.00(0.03%)	0.785333329	-	-0.001411335
17	BD(1)C3(H6) 3s(26.75%)p2.73(73.14%)d0.00(0.10%)	1.228112641	-	-0.191094106
18	BD(1)H6(C3) 6s(99.97%)p0.00(0.03%)	0.778057260	-	0.011048225
19	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999287922	-	-10.078245586
20	CR(1)S2 s(100.00%)	1.999999876	-	-87.867502590
21	CR(2)S2 s(100.00%)	1.999195725	-	-8.885794272
22	CR(3)S2 s(0.00%)p1.00(100.00%)	1.999888695	-	-5.975107229
23	CR(4)S2 s(0.00%)p1.00(100.00%)	1.999937381	-	-5.978278131
24	CR(5)S2 s(0.00%)p1.00(100.00%)	1.999929973	-	-5.980031559
25	CR(1)C3 s(100.00%)p0.00(0.00%)	1.999287922	-	-10.078245586
26	CR(1)O7 s(100.00%)p0.00(0.00%)	1.999848559	-	-18.882572208
27	LP(1)S2 s(51.37%)p0.95(48.56%)d0.00(0.07%)	1.974179725	-	-0.541342094
28	LP(1)O7 s(77.74%)p0.29(22.23%)d0.00(0.03%)	1.993972814	-	-0.793985161
29	LP(2)O7 s(0.85%)p99.99(98.76%)d0.45(0.38%)	1.886744041	-	-0.272851149
30	LP(3)O7 s(0.00%)p1.00(99.61%)d0.00(0.39%)	1.816970642	-	-0.266037205
31	RY*(1)C1 s(30.22%)p1.90(57.40%)d0.41(12.37%)	0.002790719	-	0.767004530
32	RY*(2)C1 s(59.15%)p0.49(29.03%)d0.20(11.82%)	0.002225598	-	0.842684015
33	RY*(3)C1 s(26.73%)p2.44(65.26%)d0.30(8.01%)	0.001285189	-	0.737256146
34	RY*(4)C1 s(3.00%)p18.84(56.49%)d13.52(40.52%)	0.000501461	-	0.782186216
35	RY*(5)C1 s(4.90%)p2.03(9.93%)d17.38(85.17%)	0.000303198	-	0.839272762
36	RY*(6)C1 s(15.44%)p2.84(43.83%)d2.64(40.73%)	0.000182736	-	0.873181676
37	RY*(7)C1 s(0.97%)p92.79(89.64%)d9.73(9.40%)	0.000135063	-	0.778005551
38	RY*(8)C1 s(2.35%)p12.48(29.34%)d29.05(68.31%)	0.000042336	-	1.170569746
39	RY*(9)C1 s(2.12%)p39.65(84.06%)d6.52(13.81%)	0.000014242	-	0.683261733
40	RY*(10)C1 s(0.33%)p99.99(97.01%)d8.05(2.66%)	0.000000230	-	2.974190548
41	RY*(11)C1 s(99.82%)p0.00(0.14%)d0.00(0.04%)	0.000000122	-	23.363519365
42	RY*(12)C1 s(1.66%)p58.86(97.45%)d0.54(0.89%)	0.000000697	-	2.833950435
43	RY*(13)C1 s(4.69%)p3.16(14.81%)d17.17(80.51%)	0.000001336	-	1.435860227
44	RY*(14)C1 s(0.24%)p10.23(2.50%)d99.99(97.26%)	0.000000072	-	3.062371555
45	RY*(15)C1 s(5.03%)p14.80(74.50%)d4.07(20.47%)	0.000000771	-	0.493557066
46	RY*(16)C1 s(0.10%)p66.72(6.79%)d99.99(93.11%)	0.000000260	-	3.081014431
47	RY*(17)C1 s(16.22%)p1.03(16.77%)d4.13(67.02%)	0.000004698	-	1.254829351
48	RY*(18)C1 s(2.76%)p3.21(8.87%)d31.97(88.36%)	0.000001064	-	2.998989180
49	RY*(19)C1 s(4.98%)p17.65(87.94%)d1.42(7.07%)	0.000000477	-	2.284885625
50	RY*(20)C1 s(0.58%)p4.18(2.44%)d99.99(96.97%)	0.000000291	-	3.224349926
51	RY*(21)C1 s(18.72%)p1.20(22.45%)d3.14(58.84%)	0.000009691	-	1.179980089
52	RY*(22)C1 s(0.02%)p99.99(3.86%)d99.99(96.13%)	0.000007961	-	3.132622578
53	RY*(1)S2 s(15.53%)p0.68(10.56%)d4.76(73.91%)	0.040871453	-	0.525478809
54	RY*(2)S2 s(0.00%)p1.00(7.19%)d12.91(92.81%)	0.036844175	-	0.704388460
55	RY*(3)S2 s(0.43%)p20.03(8.61%)d99.99(90.96%)	0.005043741	-	0.858596866
56	RY*(4)S2 s(25.93%)p1.11(28.70%)d1.75(45.37%)	0.004001575	-	0.588020038
57	RY*(5)S2 s(13.40%)p4.01(53.80%)d2.45(32.80%)	0.002696473	-	1.313630603
58	RY*(6)S2 s(0.00%)p1.00(28.34%)d2.53(71.66%)	0.001347612	-	0.576995157
59	RY*(7)S2 s(60.34%)p0.54(32.85%)d0.11(6.80%)	0.001112384	-	0.743562127
60	RY*(8)S2 s(0.00%)p1.00(73.15%)d0.37(26.85%)	0.000529191	-	0.445906809
61	RY*(9)S2 s(0.00%)p1.00(94.36%)d0.06(5.64%)	0.000158798	-	1.907185106
62	RY*(10)S2 s(19.43%)p3.22(62.56%)d0.93(18.01%)	0.000072616	-	0.833117522
63	RY*(11)S2 s(12.76%)p6.76(86.25%)d0.08(0.99%)	0.000002506	-	1.279943270
64	RY*(12)S2 s(0.10%)p99.99(99.85%)d0.51(0.05%)	0.000000098	-	16.656498382
65	RY*(13)S2 s(100.00%)p0.00(0.00%)d0.00(0.00%)	0.000000002	-	182.633491915
66	RY*(14)S2 s(19.81%)p2.85(56.40%)d1.20(23.78%)	0.000004928	-	0.880461785
67	RY*(15)S2 s(0.00%)p1.00(98.06%)d0.02(1.94%)	0.000001804	-	0.711668975
68	RY*(16)S2 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000000073	-	16.509200131
69	RY*(17)S2 s(4.49%)p20.20(90.74%)d1.06(4.77%)	0.000008541	-	0.679202592
70	RY*(18)S2 s(0.79%)p1.30(1.02%)d99.99(98.19%)	0.000003943	-	2.281178195
71	RY*(19)S2 s(18.05%)p4.45(80.36%)d0.09(1.59%)	0.000007556	-	1.108132739
72	RY*(20)S2 s(0.00%)p1.00(0.45%)d99.99(99.55%)	0.000001611	-	2.376351319
73	RY*(21)S2 s(0.09%)p99.99(99.80%)d1.26(0.11%)	0.000000218	-	16.660253787
74	RY*(22)S2 s(0.00%)p1.00(0.36%)d99.99(99.64%)	0.000001764	-	2.585851808
75	RY*(23)S2 s(5.33%)p16.66(88.76%)d1.11(5.91%)	0.000009104	-	0.904357949
76	RY*(24)S2 s(0.81%)p1.74(1.42%)d99.99(97.77%)	0.000003568	-	2.442885269
77	RY*(25)S2 s(99.83%)p0.00(0.09%)d0.00(0.08%)	0.000000411	-	13.947335084
78	RY*(26)S2 s(1.05%)p1.89(1.99%)d92.11(96.95%)	0.000000927	-	2.326287557
79	RY*(1)C3 s(30.22%)p1.90(57.40%)d0.41(12.37%)	0.002790719	-	0.767004530
80	RY*(2)C3 s(59.15%)p0.49(29.03%)d0.20(11.82%)	0.002225598	-	0.842684015
81	RY*(3)C3 s(26.73%)p2.44(65.26%)d0.30(8.01%)	0.001285189	-	0.737256146
82	RY*(4)C3 s(3.00%)p18.84(56.49%)d13.52(40.52%)	0.000501461	-	0.782186216
83	RY*(5)C3 s(4.90%)p2.03(9.93%)d17.38(85.17%)	0.000303198	-	0.839272762
84	RY*(6)C3 s(15.44%)p2.84(43.83%)d2.64(40.73%)	0.000182736	-	0.873181675
85	RY*(7)C3 s(0.97%)p92.79(89.64%)d9.73(9.40%)	0.000135063	-	0.778005553
86	RY*(8)C3 s(2.35%)p12.48(29.34%)d29.05(68.31%)	0.000042336	-	1.170569744
87	RY*(9)C3 s(2.12%)p39.65(84.06%)d6.52(13.81%)	0.000014242	-	0.683261722
88	RY*(10)C3 s(0.33%)p99.99(97.01%)d8.05(2.66%)	0.000000230	-	2.974190550
89	RY*(11)C3 s(99.82%)p0.00(0.14%)d0.00(0.04%)	0.000000122	-	23.363519366
90	RY*(12)C3 s(1.66%)p58.86(97.45%)d0.54(0.89%)	0.000000697	-	2.833950435
91	RY*(13)C3 s(4.69%)p3.16(14.81%)d17.17(80.51%)	0.000001336	-	1.435860227
92	RY*(14)C3 s(0.24%)p10.23(2.50%)d99.99(97.26%)	0.000000072	-	3.062371555
93	RY*(15)C3 s(5.03%)p14.80(74.50%)d4.07(20.47%)	0.000000771	-	0.493557066
94	RY*(16)C3 s(0.10%)p66.72(6.79%)d99.99(93.11%)	0.000000260	-	3.081014431
95	RY*(17)C3 s(16.22%)p1.03(16.77%)d4.13(67.02%)	0.000004698	-	1.254829352
96	RY*(18)C3 s(2.76%)p3.21(8.87%)d31.97(88.36%)	0.000001064	-	2.998989186
97	RY*(19)C3 s(4.98%)p17.65(87.94%)d1.42(7.07%)	0.000000477	-	2.284885626
98	RY*(20)C3 s(0.58%)p4.18(2.44%)d99.99(96.97%)	0.000000291	-	3.224349925
99	RY*(21)C3 s(18.72%)p1.20(22.45%)d3.14(58.84%)	0.000009691	-	1.179980092
100	RY*(22)C3 s(0.02%)p99.99(3.86%)d99.99(96.13%)	0.000007961	-	3.132622578
101	RY*(1)H4 s(94.49%)p0.06(5.51%)	0.000799288	-	0.939908962
102	RY*(2)H4 s(96.77%)p0.03(3.23%)	0.000118882	-	2.014366997
103	RY*(3)H4 s(0.04%)p99.99(99.96%)	0.000116975	-	1.865220451
104	RY*(4)H4 s(4.06%)p23.62(95.94%)	0.000124159	-	1.909764606
105	RY*(5)H4 s(4.67%)p20.43(95.33%)	0.000057804	-	2.589844382
106	RY*(1)H5 s(94.47%)p0.06(5.53%)	0.001214811	-	0.982721704
107	RY*(2)H5 s(36.33%)p1.75(63.67%)	0.000140835	-	2.081092481
108	RY*(3)H5 s(50.81%)p0.97(49.19%)	0.000119046	-	1.966579922
109	RY*(4)H5 s(7.08%)p13.12(92.92%)	0.000097383	-	1.892545755
110	RY*(5)H5 s(11.34%)p7.81(88.66%)	0.000049408	-	2.380741043
111	RY*(1)H6 s(99.55%)p0.00(0.45%)	0.002371958	-	0.748326119
112	RY*(2)H6 s(7.04%)p13.21(92.96%)	0.000158623	-	2.133929537
113	RY*(3)H6 s(0.03%)p99.99(99.97%)	0.000121799	-	1.903617714
114	RY*(4)H6 s(53.63%)p0.86(46.37%)	0.000100986	-	2.364271217
115	RY*(5)H6 s(39.79%)p1.51(60.21%)	0.000056048	-	2.199998095
116	RY*(1)O7 s(6.79%)p12.84(87.24%)d0.88(5.97%)	0.002239302	-	0.878757306
117	RY*(2)O7 s(0.00%)p1.00(97.73%)d0.02(2.27%)	0.001482619	-	0.791257366
118	RY*(3)O7 s(55.35%)p0.42(23.43%)d0.38(21.22%)	0.000378813	-	0.817760889
119	RY*(4)O7 s(30.12%)p1.96(58.96%)d0.36(10.93%)	0.000225795	-	1.265577091
120	RY*(5)O7 s(21.35%)p2.02(43.18%)d1.66(35.47%)	0.000200955	-	0.926531217
121	RY*(6)O7 s(0.00%)p1.00(93.24%)d0.07(6.76%)	0.000056994	-	0.924237018
122	RY*(7)O7 s(27.81%)p0.97(27.10%)d1.62(45.09%)	0.000047972	-	1.753767913
123	RY*(8)O7 s(0.00%)p1.00(2.49%)d39.10(97.51%)	0.000033116	-	2.181679276
124	RY*(9)O7 s(1.93%)p2.70(5.22%)d48.01(92.84%)	0.000031752	-	1.653601301
125	RY*(10)O7 s(99.95%)p0.00(0.03%)d0.00(0.02%)	0.000000001	-	49.606782260
126	RY*(11)O7 s(1.16%)p84.88(98.35%)d0.43(0.49%)	0.000003419	-	4.909689385
127	RY*(12)O7 s(0.00%)p1.00(98.29%)d0.02(1.71%)	0.000000032	-	4.919472060
128	RY*(13)O7 s(43.52%)p0.73(31.80%)d0.57(24.68%)	0.000003209	-	1.840417569
129	RY*(14)O7 s(1.19%)p1.09(1.30%)d81.83(97.50%)	0.000000055	-	6.733962983
130	RY*(15)O7 s(5.84%)p16.00(93.48%)d0.12(0.68%)	0.000003014	-	1.004140549
131	RY*(16)O7 s(0.00%)p1.00(0.93%)d99.99(99.07%)	0.000000116	-	6.243967214
132	RY*(17)O7 s(0.00%)p1.00(6.60%)d14.14(93.40%)	0.000001911	-	1.760638892
133	RY*(18)O7 s(0.00%)p1.00(1.09%)d90.44(98.91%)	0.000000010	-	6.637961388
134	RY*(19)O7 s(4.32%)p7.52(32.49%)d14.62(63.18%)	0.000007327	-	1.869503920
135	RY*(20)O7 s(0.37%)p1.53(0.57%)d99.99(99.06%)	0.000000103	-	6.837788938
136	RY*(21)O7 s(0.31%)p99.99(98.06%)d5.35(1.63%)	0.000001690	-	4.862510048
137	RY*(22)O7 s(0.04%)p3.45(0.12%)d99.99(99.84%)	0.000000004	-	6.772108036
138	RY*(1)H8 s(94.49%)p0.06(5.51%)	0.000799288	-	0.939908962
139	RY*(2)H8 s(96.77%)p0.03(3.23%)	0.000118882	-	2.014366997
140	RY*(3)H8 s(0.04%)p99.99(99.96%)	0.000116975	-	1.865220451
141	RY*(4)H8 s(4.06%)p23.62(95.94%)	0.000124159	-	1.909764606
142	RY*(5)H8 s(4.67%)p20.43(95.33%)	0.000057804	-	2.589844382
143	RY*(1)H9 s(99.55%)p0.00(0.45%)	0.002371958	-	0.748326119
144	RY*(2)H9 s(7.04%)p13.21(92.96%)	0.000158623	-	2.133929537
145	RY*(3)H9 s(0.03%)p99.99(99.97%)	0.000121799	-	1.903617714
146	RY*(4)H9 s(53.63%)p0.86(46.37%)	0.000100986	-	2.364271217
147	RY*(5)H9 s(39.79%)p1.51(60.21%)	0.000056048	-	2.199998095
148	RY*(1)H10 s(94.47%)p0.06(5.53%)	0.001214811	-	0.982721704
149	RY*(2)H10 s(36.33%)p1.75(63.67%)	0.000140835	-	2.081092481
150	RY*(3)H10 s(50.81%)p0.97(49.19%)	0.000119046	-	1.966579922
151	RY*(4)H10 s(7.08%)p13.12(92.92%)	0.000097383	-	1.892545754
152	RY*(5)H10 s(11.34%)p7.81(88.66%)	0.000049408	-	2.380741043

Natural Bond Orbitals

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)C1-S2	233, 234	1.986401445	-	-0.610992371
2	BD(1)C1-H8	235, 236	1.991428327	-	-0.545509123
3	BD(1)C1-H9	237, 238	1.993602356	-	-0.547929943
4	BD(1)C1-H10	239, 240	1.989171031	-	-0.552274934
5	BD(1)S2-C3	241, 242	1.986401445	-	-0.610992371
6	BD(1)S2-O7	243, 244	1.991981406	-	-0.874727764
7	BD(1)C3-H4	245, 246	1.991428327	-	-0.545509123
8	BD(1)C3-H5	247, 248	1.989171031	-	-0.552274934
9	BD(1)C3-H6	249, 250	1.993602356	-	-0.547929943
10	CR(1)C1	251	1.999287922	-	-10.078245586
11	CR(1)S2	252	1.999999876	-	-87.867502590
12	CR(2)S2	253	1.999195725	-	-8.885794272
13	CR(3)S2	254	1.999888695	-	-5.975107229
14	CR(4)S2	255	1.999937381	-	-5.978278131
15	CR(5)S2	256	1.999929973	-	-5.980031559
16	CR(1)C3	257	1.999287922	-	-10.078245586
17	CR(1)O7	258	1.999848559	-	-18.882572208
18	LP(1)S2	259	1.974179725	-	-0.541342094
19	LP(1)O7	260	1.993972814	-	-0.793985161
20	LP(2)O7	261	1.886744041	-	-0.272851149
21	LP(3)O7	262	1.816970642	-	-0.266037205
22	RY*(1)C1	263	0.002790719	-	0.767004530
23	RY*(2)C1	264	0.002225598	-	0.842684015
24	RY*(3)C1	265	0.001285189	-	0.737256146
25	RY*(4)C1	266	0.000501461	-	0.782186216
26	RY*(5)C1	267	0.000303198	-	0.839272762
27	RY*(6)C1	268	0.000182736	-	0.873181676
28	RY*(7)C1	269	0.000135063	-	0.778005551
29	RY*(8)C1	270	0.000042336	-	1.170569746
30	RY*(9)C1	271	0.000014242	-	0.683261733
31	RY*(10)C1	272	0.000000230	-	2.974190548
32	RY*(11)C1	273	0.000000122	-	23.363519365
33	RY*(12)C1	274	0.000000697	-	2.833950435
34	RY*(13)C1	275	0.000001336	-	1.435860227
35	RY*(14)C1	276	0.000000072	-	3.062371555
36	RY*(15)C1	277	0.000000771	-	0.493557066
37	RY*(16)C1	278	0.000000260	-	3.081014431
38	RY*(17)C1	279	0.000004698	-	1.254829351
39	RY*(18)C1	280	0.000001064	-	2.998989180
40	RY*(19)C1	281	0.000000477	-	2.284885625
41	RY*(20)C1	282	0.000000291	-	3.224349926
42	RY*(21)C1	283	0.000009691	-	1.179980089
43	RY*(22)C1	284	0.000007961	-	3.132622578
44	RY*(1)S2	285	0.040871453	-	0.525478809
45	RY*(2)S2	286	0.036844175	-	0.704388460
46	RY*(3)S2	287	0.005043741	-	0.858596866
47	RY*(4)S2	288	0.004001575	-	0.588020038
48	RY*(5)S2	289	0.002696473	-	1.313630603
49	RY*(6)S2	290	0.001347612	-	0.576995157
50	RY*(7)S2	291	0.001112384	-	0.743562127
51	RY*(8)S2	292	0.000529191	-	0.445906809
52	RY*(9)S2	293	0.000158798	-	1.907185106
53	RY*(10)S2	294	0.000072616	-	0.833117522
54	RY*(11)S2	295	0.000002506	-	1.279943270
55	RY*(12)S2	296	0.000000098	-	16.656498382
56	RY*(13)S2	297	0.000000002	-	182.633491915
57	RY*(14)S2	298	0.000004928	-	0.880461785
58	RY*(15)S2	299	0.000001804	-	0.711668975
59	RY*(16)S2	300	0.000000073	-	16.509200131
60	RY*(17)S2	301	0.000008541	-	0.679202592
61	RY*(18)S2	302	0.000003943	-	2.281178195
62	RY*(19)S2	303	0.000007556	-	1.108132739
63	RY*(20)S2	304	0.000001611	-	2.376351319
64	RY*(21)S2	305	0.000000218	-	16.660253787
65	RY*(22)S2	306	0.000001764	-	2.585851808
66	RY*(23)S2	307	0.000009104	-	0.904357949
67	RY*(24)S2	308	0.000003568	-	2.442885269
68	RY*(25)S2	309	0.000000411	-	13.947335084
69	RY*(26)S2	310	0.000000927	-	2.326287557
70	RY*(1)C3	311	0.002790719	-	0.767004530
71	RY*(2)C3	312	0.002225598	-	0.842684015
72	RY*(3)C3	313	0.001285189	-	0.737256146
73	RY*(4)C3	314	0.000501461	-	0.782186216
74	RY*(5)C3	315	0.000303198	-	0.839272762
75	RY*(6)C3	316	0.000182736	-	0.873181675
76	RY*(7)C3	317	0.000135063	-	0.778005553
77	RY*(8)C3	318	0.000042336	-	1.170569744
78	RY*(9)C3	319	0.000014242	-	0.683261722
79	RY*(10)C3	320	0.000000230	-	2.974190550
80	RY*(11)C3	321	0.000000122	-	23.363519366
81	RY*(12)C3	322	0.000000697	-	2.833950435
82	RY*(13)C3	323	0.000001336	-	1.435860227
83	RY*(14)C3	324	0.000000072	-	3.062371555
84	RY*(15)C3	325	0.000000771	-	0.493557066
85	RY*(16)C3	326	0.000000260	-	3.081014431
86	RY*(17)C3	327	0.000004698	-	1.254829352
87	RY*(18)C3	328	0.000001064	-	2.998989186
88	RY*(19)C3	329	0.000000477	-	2.284885626
89	RY*(20)C3	330	0.000000291	-	3.224349925
90	RY*(21)C3	331	0.000009691	-	1.179980092
91	RY*(22)C3	332	0.000007961	-	3.132622578
92	RY*(1)H4	333	0.000799288	-	0.939908962
93	RY*(2)H4	334	0.000118882	-	2.014366997
94	RY*(3)H4	335	0.000116975	-	1.865220451
95	RY*(4)H4	336	0.000124159	-	1.909764606
96	RY*(5)H4	337	0.000057804	-	2.589844382
97	RY*(1)H5	338	0.001214811	-	0.982721704
98	RY*(2)H5	339	0.000140835	-	2.081092481
99	RY*(3)H5	340	0.000119046	-	1.966579922
100	RY*(4)H5	341	0.000097383	-	1.892545755
101	RY*(5)H5	342	0.000049408	-	2.380741043
102	RY*(1)H6	343	0.002371958	-	0.748326119
103	RY*(2)H6	344	0.000158623	-	2.133929537
104	RY*(3)H6	345	0.000121799	-	1.903617714
105	RY*(4)H6	346	0.000100986	-	2.364271217
106	RY*(5)H6	347	0.000056048	-	2.199998095
107	RY*(1)O7	348	0.002239302	-	0.878757306
108	RY*(2)O7	349	0.001482619	-	0.791257366
109	RY*(3)O7	350	0.000378813	-	0.817760889
110	RY*(4)O7	351	0.000225795	-	1.265577091
111	RY*(5)O7	352	0.000200955	-	0.926531217
112	RY*(6)O7	353	0.000056994	-	0.924237018
113	RY*(7)O7	354	0.000047972	-	1.753767913
114	RY*(8)O7	355	0.000033116	-	2.181679276
115	RY*(9)O7	356	0.000031752	-	1.653601301
116	RY*(10)O7	357	0.000000001	-	49.606782260
117	RY*(11)O7	358	0.000003419	-	4.909689385
118	RY*(12)O7	359	0.000000032	-	4.919472060
119	RY*(13)O7	360	0.000003209	-	1.840417569
120	RY*(14)O7	361	0.000000055	-	6.733962983
121	RY*(15)O7	362	0.000003014	-	1.004140549
122	RY*(16)O7	363	0.000000116	-	6.243967214
123	RY*(17)O7	364	0.000001911	-	1.760638892
124	RY*(18)O7	365	0.000000010	-	6.637961388
125	RY*(19)O7	366	0.000007327	-	1.869503920
126	RY*(20)O7	367	0.000000103	-	6.837788938
127	RY*(21)O7	368	0.000001690	-	4.862510048
128	RY*(22)O7	369	0.000000004	-	6.772108036
129	RY*(1)H8	370	0.000799288	-	0.939908962
130	RY*(2)H8	371	0.000118882	-	2.014366997
131	RY*(3)H8	372	0.000116975	-	1.865220451
132	RY*(4)H8	373	0.000124159	-	1.909764606
133	RY*(5)H8	374	0.000057804	-	2.589844382
134	RY*(1)H9	375	0.002371958	-	0.748326119
135	RY*(2)H9	376	0.000158623	-	2.133929537
136	RY*(3)H9	377	0.000121799	-	1.903617714
137	RY*(4)H9	378	0.000100986	-	2.364271217
138	RY*(5)H9	379	0.000056048	-	2.199998095
139	RY*(1)H10	380	0.001214811	-	0.982721704
140	RY*(2)H10	381	0.000140835	-	2.081092481
141	RY*(3)H10	382	0.000119046	-	1.966579922
142	RY*(4)H10	383	0.000097383	-	1.892545754
143	RY*(5)H10	384	0.000049408	-	2.380741043
144	BD*(1)C1-S2		0.107519039	-	0.123335506
145	BD*(1)C1-H8		0.006484344	-	0.373952634
146	BD*(1)C1-H9		0.012567545	-	0.367884061
147	BD*(1)C1-H10		0.008565180	-	0.361698787
148	BD*(1)S2-C3		0.107519039	-	0.123335506
149	BD*(1)S2-O7		0.023541063	-	0.266754265
150	BD*(1)C3-H4		0.006484344	-	0.373952634
151	BD*(1)C3-H5		0.008565180	-	0.361698787
152	BD*(1)C3-H6		0.012567545	-	0.367884061

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