WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry	CCl2
Symmetry	C2V
Basis	6-31G(d)
RB3LYP Energy	-958.383069683 Hartree
Dipole Moment	0.9682 Debye
Server	batch (636305)
CPU time	22.7 sec

Constant	Frequency (GHz)	Frequency (cm-1)
a	48.0045474	1.60125934189
b	3.5349937	0.11791469751
c	3.2925356	0.10982716583

					Show all
Orbital	Symmetry	Occupancy	Spin	Energy	Actions
1	B2	2	-	-101.59147 Ha
2	A1	2	-	-101.59146 Ha
3	A1	2	-	-10.34528 Ha
4	B2	2	-	-9.50918 Ha
5	A1	2	-	-9.50916 Ha
6	A1	2	-	-7.27152 Ha
7	B2	2	-	-7.27149 Ha
8	A2	2	-	-7.26563 Ha
9	B1	2	-	-7.26562 Ha
10	B2	2	-	-7.26208 Ha
11	A1	2	-	-7.26208 Ha
12	A1	2	-	-0.93407 Ha
13	B2	2	-	-0.85986 Ha
14	A1	2	-	-0.61288 Ha
15	B2	2	-	-0.47047 Ha
16	B1	2	-	-0.41494 Ha
17	A1	2	-	-0.4139 Ha
18	A2	2	-	-0.35704 Ha
19	B2	2	-	-0.33584 Ha
20	A1	2	-	-0.27045 Ha
21	B1	0	-	-0.13055 Ha
22	A1	0	-	-0.01492 Ha
23	B2	0	-	0.04195 Ha
24	A1	0	-	0.29462 Ha
25	B2	0	-	0.36843 Ha
26	B1	0	-	0.39724 Ha
27	A1	0	-	0.39994 Ha
28	B2	0	-	0.40444 Ha
29	A1	0	-	0.4262 Ha
30	A2	0	-	0.45163 Ha
31	B2	0	-	0.47955 Ha
32	A1	0	-	0.5413 Ha
33	B1	0	-	0.54528 Ha
34	B2	0	-	0.63532 Ha
35	A2	0	-	0.75587 Ha
36	A1	0	-	0.77029 Ha
37	A1	0	-	0.8141 Ha
38	B1	0	-	0.8186 Ha
39	A2	0	-	0.82759 Ha
40	B2	0	-	0.83904 Ha
41	B1	0	-	0.87818 Ha
42	B2	0	-	0.94655 Ha
43	A1	0	-	0.95668 Ha
44	B2	0	-	1.03952 Ha
45	A1	0	-	1.05345 Ha
46	B1	0	-	1.7122 Ha
47	A2	0	-	1.73264 Ha
48	A1	0	-	1.77196 Ha
49	A1	0	-	2.02731 Ha
50	B2	0	-	2.158 Ha
51	A1	0	-	3.87194 Ha
52	B2	0	-	4.23455 Ha
53	A1	0	-	4.2591 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Atom	Symbol	Charge
1	C	-0.07939
2	Cl	0.03969
3	Cl	0.03969

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	C1 Cor(1s)	1.999991110	-	-10.344807825 Hartree
2	C1 Val(2s)	1.717023319	-	-0.484611768 Hartree
3	C1 Ryd(3s)	0.007981259	-	0.974520760 Hartree
4	C1 Ryd(4s)	0.000003211	-	3.855825659 Hartree
5	C1 Val(2p)	0.456115940	-	-0.183637626 Hartree
6	C1 Ryd(3p)	0.000645985	-	0.545386233 Hartree
7	C1 Val(2p)	0.730351814	-	-0.150566659 Hartree
8	C1 Ryd(3p)	0.008899697	-	0.601630928 Hartree
9	C1 Val(2p)	1.142736895	-	-0.193335955 Hartree
10	C1 Ryd(3p)	0.003288967	-	0.578178983 Hartree
11	C1 Ryd(3d)	0.001035087	-	1.650897483 Hartree
12	C1 Ryd(3d)	0.001552181	-	1.651893033 Hartree
13	C1 Ryd(3d)	0.004925589	-	1.953359810 Hartree
14	C1 Ryd(3d)	0.001821921	-	1.823547467 Hartree
15	C1 Ryd(3d)	0.003014366	-	1.666451715 Hartree
16	Cl2 Cor(1s)	1.999999991	-	-101.552005367 Hartree
17	Cl2 Cor(2s)	1.999996656	-	-9.548290316 Hartree
18	Cl2 Val(3s)	1.870610020	-	-0.774862649 Hartree
19	Cl2 Ryd(4s)	0.005081742	-	0.454857226 Hartree
20	Cl2 Ryd(5s)	0.000003042	-	4.198998012 Hartree
21	Cl2 Cor(2p)	1.999997618	-	-7.265600930 Hartree
22	Cl2 Val(3p)	1.767787052	-	-0.351948697 Hartree
23	Cl2 Ryd(4p)	0.000491686	-	0.439869335 Hartree
24	Cl2 Cor(2p)	1.999992690	-	-7.268742479 Hartree
25	Cl2 Val(3p)	1.528123517	-	-0.331625063 Hartree
26	Cl2 Ryd(4p)	0.003799708	-	0.445963667 Hartree
27	Cl2 Cor(2p)	1.999996579	-	-7.264780199 Hartree
28	Cl2 Val(3p)	1.770334705	-	-0.338398949 Hartree
29	Cl2 Ryd(4p)	0.002371560	-	0.447515723 Hartree
30	Cl2 Ryd(3d)	0.001523997	-	0.847274956 Hartree
31	Cl2 Ryd(3d)	0.000525050	-	0.840858472 Hartree
32	Cl2 Ryd(3d)	0.005286160	-	1.001108634 Hartree
33	Cl2 Ryd(3d)	0.002743258	-	0.920753871 Hartree
34	Cl2 Ryd(3d)	0.001641298	-	0.873485226 Hartree
35	Cl3 Cor(1s)	1.999999991	-	-101.552005366 Hartree
36	Cl3 Cor(2s)	1.999996656	-	-9.548290317 Hartree
37	Cl3 Val(3s)	1.870610020	-	-0.774862649 Hartree
38	Cl3 Ryd(4s)	0.005081742	-	0.454857226 Hartree
39	Cl3 Ryd(5s)	0.000003042	-	4.198998012 Hartree
40	Cl3 Cor(2p)	1.999997618	-	-7.265600930 Hartree
41	Cl3 Val(3p)	1.767787052	-	-0.351948697 Hartree
42	Cl3 Ryd(4p)	0.000491686	-	0.439869335 Hartree
43	Cl3 Cor(2p)	1.999992690	-	-7.268742479 Hartree
44	Cl3 Val(3p)	1.528123517	-	-0.331625063 Hartree
45	Cl3 Ryd(4p)	0.003799708	-	0.445963667 Hartree
46	Cl3 Cor(2p)	1.999996579	-	-7.264780199 Hartree
47	Cl3 Val(3p)	1.770334705	-	-0.338398949 Hartree
48	Cl3 Ryd(4p)	0.002371560	-	0.447515723 Hartree
49	Cl3 Ryd(3d)	0.001523997	-	0.847274956 Hartree
50	Cl3 Ryd(3d)	0.000525050	-	0.840858472 Hartree
51	Cl3 Ryd(3d)	0.005286160	-	1.001108634 Hartree
52	Cl3 Ryd(3d)	0.002743258	-	0.920753871 Hartree
53	Cl3 Ryd(3d)	0.001641298	-	0.873485226 Hartree

					Show all
Orbital	Description	Occupancy	Spin	Energy	Actions
1	CR(1)C1 s(100.00%)	1.999991110	-	-10.344807825 Hartree
2	CR(1)Cl2 s(100.00%)	1.999999991	-	-101.552005367 Hartree
3	CR(2)Cl2 s(100.00%)	1.999996656	-	-9.548290316 Hartree
4	CR(3)Cl2 s(0.00%)p1.00(100.00%)	1.999997618	-	-7.265600930 Hartree
5	CR(4)Cl2 s(0.00%)p1.00(100.00%)	1.999992690	-	-7.268742479 Hartree
6	CR(5)Cl2 s(0.00%)p1.00(100.00%)	1.999996579	-	-7.264780199 Hartree
7	CR(1)Cl3 s(100.00%)	1.999999991	-	-101.552005366 Hartree
8	CR(2)Cl3 s(100.00%)	1.999996656	-	-9.548290317 Hartree
9	CR(3)Cl3 s(0.00%)p1.00(100.00%)	1.999997618	-	-7.265600930 Hartree
10	CR(4)Cl3 s(0.00%)p1.00(100.00%)	1.999992690	-	-7.268742479 Hartree
11	CR(5)Cl3 s(0.00%)p1.00(100.00%)	1.999996579	-	-7.264780199 Hartree
12	LP(1)C1 s(75.36%)p0.33(24.59%)d0.00(0.06%)	1.993931577	-	-0.418665779 Hartree
13	LP(1)Cl2 s(79.29%)p0.26(20.70%)d0.00(0.01%)	1.996594353	-	-0.714558761 Hartree
14	LP(2)Cl2 s(4.69%)p20.34(95.29%)d0.00(0.02%)	1.960702946	-	-0.372287947 Hartree
15	LP(3)Cl2 s(0.00%)p1.00(99.91%)d0.00(0.09%)	1.769720826	-	-0.351822127 Hartree
16	LP(1)Cl3 s(79.29%)p0.26(20.70%)d0.00(0.01%)	1.996594353	-	-0.714558761 Hartree
17	LP(2)Cl3 s(4.69%)p20.34(95.29%)d0.00(0.02%)	1.960702946	-	-0.372287947 Hartree
18	BD(1)C1(Cl2) 1s(12.61%)p6.89(86.92%)d0.04(0.46%)	0.806955250	-	-0.195648029 Hartree
19	BD(1)Cl2(C1) 2s(16.28%)p5.11(83.24%)d0.03(0.48%)	1.225586008	-	-0.343365762 Hartree
20	BD(1)C1(Cl3) 1s(0.00%)p1.00(99.49%)d0.01(0.51%)	0.457517901	-	-0.181207630 Hartree
21	BD(1)Cl3(C1) 3s(0.00%)p1.00(99.89%)d0.00(0.11%)	1.769710524	-	-0.351698996 Hartree
22	BD(2)C1(Cl3) 1s(12.61%)p6.89(86.92%)d0.04(0.46%)	0.806955250	-	-0.195648029 Hartree
23	BD(2)Cl3(C1) 3s(16.28%)p5.11(83.24%)d0.03(0.48%)	1.225586008	-	-0.343365762 Hartree
24	RY(1)C1 s(0.00%)p1.00(94.89%)d0.05(5.11%)	0.006266552	-	0.599466875 Hartree
25	RY(2)C1 s(51.02%)p0.39(20.13%)d0.57(28.85%)	0.003812213	-	0.999478016 Hartree
26	RY(3)C1 s(0.00%)p1.00(0.17%)d99.99(99.83%)	0.001829910	-	1.647707382 Hartree
27	RY(4)C1 s(3.03%)p24.07(72.84%)d7.97(24.13%)	0.001645852	-	0.814522234 Hartree
28	RY(5)C1 s(0.00%)p1.00(5.78%)d16.31(94.22%)	0.000476583	-	1.944757604 Hartree
29	RY(6)C1 s(29.79%)p0.00(0.09%)d2.35(70.12%)	0.000003507	-	2.199533371 Hartree
30	RY(7)C1 s(0.00%)p1.00(86.56%)d0.16(13.44%)	0.000001382	-	0.663882118 Hartree
31	RY(8)C1 s(67.12%)p0.02(1.09%)d0.47(31.79%)	0.000000117	-	3.117550262 Hartree
32	RY(9)C1 s(0.00%)p1.00(13.78%)d6.26(86.22%)	0.000000000	-	1.534157252 Hartree
33	RY(10)C1 s(48.47%)p0.14(6.73%)d0.92(44.80%)	0.000000138	-	1.759654415 Hartree
34	RY(1)Cl2 s(19.34%)p1.39(26.80%)d2.78(53.86%)	0.004499518	-	0.708207410 Hartree
35	RY(2)Cl2 s(20.77%)p2.56(53.13%)d1.26(26.10%)	0.002403726	-	0.462462234 Hartree
36	RY(3)Cl2 s(0.00%)p1.00(33.98%)d1.94(66.02%)	0.000606832	-	0.666277750 Hartree
37	RY(4)Cl2 s(18.55%)p0.89(16.59%)d3.50(64.85%)	0.000192878	-	0.791001292 Hartree
38	RY(5)Cl2 s(5.58%)p1.95(10.88%)d14.98(83.54%)	0.000015163	-	0.936003001 Hartree
39	RY(6)Cl2 s(77.31%)p0.23(17.70%)d0.06(4.99%)	0.000000061	-	2.905420201 Hartree
40	RY(7)Cl2 s(0.00%)p1.00(1.52%)d64.94(98.48%)	0.000000007	-	0.828948190 Hartree
41	RY(8)Cl2 s(0.00%)p1.00(64.60%)d0.55(35.40%)	0.000000120	-	0.632650251 Hartree
42	RY(9)Cl2 s(48.39%)p0.85(40.94%)d0.22(10.67%)	0.000000155	-	1.674177076 Hartree
43	RY(10)Cl2 s(9.80%)p3.54(34.74%)d5.66(55.47%)	0.000000203	-	0.850736953 Hartree
44	RY(1)Cl3 s(19.34%)p1.39(26.80%)d2.78(53.86%)	0.004499518	-	0.708207410 Hartree
45	RY(2)Cl3 s(20.77%)p2.56(53.13%)d1.26(26.10%)	0.002403726	-	0.462462234 Hartree
46	RY(3)Cl3 s(0.00%)p1.00(33.99%)d1.94(66.01%)	0.000617134	-	0.666154428 Hartree
47	RY(4)Cl3 s(18.55%)p0.89(16.59%)d3.50(64.85%)	0.000192878	-	0.791001292 Hartree
48	RY(5)Cl3 s(5.58%)p1.95(10.88%)d14.98(83.54%)	0.000015163	-	0.936003001 Hartree
49	RY(6)Cl3 s(77.31%)p0.23(17.70%)d0.06(4.99%)	0.000000061	-	2.905420207 Hartree
50	RY(7)Cl3 s(0.00%)p1.00(1.52%)d64.94(98.48%)	0.000000007	-	0.828948246 Hartree
51	RY(8)Cl3 s(0.00%)p1.00(64.60%)d0.55(35.40%)	0.000000120	-	0.632650386 Hartree
52	RY(9)Cl3 s(48.39%)p0.85(40.94%)d0.22(10.67%)	0.000000155	-	1.674177381 Hartree
53	RY(10)Cl3 s(9.80%)p3.54(34.74%)d5.66(55.47%)	0.000000203	-	0.850736643 Hartree

					Show all
Orbital	Description	NHOs	Occupancy	Spin	Energy	Actions
1	CR(1)C1	1	1.999991110	-	-10.344807825 Hartree
2	CR(1)Cl2	2	1.999999991	-	-101.552005367 Hartree
3	CR(2)Cl2	3	1.999996656	-	-9.548290316 Hartree
4	CR(3)Cl2	4	1.999997618	-	-7.265600930 Hartree
5	CR(4)Cl2	5	1.999992690	-	-7.268742479 Hartree
6	CR(5)Cl2	6	1.999996579	-	-7.264780199 Hartree
7	CR(1)Cl3	7	1.999999991	-	-101.552005366 Hartree
8	CR(2)Cl3	8	1.999996656	-	-9.548290317 Hartree
9	CR(3)Cl3	9	1.999997618	-	-7.265600930 Hartree
10	CR(4)Cl3	10	1.999992690	-	-7.268742479 Hartree
11	CR(5)Cl3	11	1.999996579	-	-7.264780199 Hartree
12	LP(1)C1	12	1.993931577	-	-0.418665779 Hartree
13	LP(1)Cl2	13	1.996594353	-	-0.714558761 Hartree
14	LP(2)Cl2	14	1.960702946	-	-0.372287947 Hartree
15	LP(3)Cl2	15	1.769720826	-	-0.351822127 Hartree
16	LP(1)Cl3	16	1.996594353	-	-0.714558761 Hartree
17	LP(2)Cl3	17	1.960702946	-	-0.372287947 Hartree
18	BD(1)C1-Cl2	18, 19	1.993880250	-	-0.637497654 Hartree
19	BD(1)C1-Cl3	20, 21	1.999393289	-	-0.389427218 Hartree
20	BD(2)C1-Cl3	22, 23	1.993880250	-	-0.637497654 Hartree
21	BD*(1)C1-Cl2		0.038661007	-	0.098483863 Hartree
22	BD*(1)C1-Cl3		0.227835136	β	-0.143479409 Hartree
23	BD*(2)C1-Cl3		0.038661007	β	0.098483863 Hartree
24	RY(1)C1	24	0.006266552	β	0.599466875 Hartree
25	RY(2)C1	25	0.003812213	β	0.999478016 Hartree
26	RY(3)C1	26	0.001829910	β	1.647707382 Hartree
27	RY(4)C1	27	0.001645852	β	0.814522234 Hartree
28	RY(5)C1	28	0.000476583	β	1.944757604 Hartree
29	RY(6)C1	29	0.000003507	β	2.199533371 Hartree
30	RY(7)C1	30	0.000001382	β	0.663882118 Hartree
31	RY(8)C1	31	0.000000117	β	3.117550262 Hartree
32	RY(9)C1	32	0.000000000	β	1.534157252 Hartree
33	RY(10)C1	33	0.000000138	β	1.759654415 Hartree
34	RY(1)Cl2	34	0.004499518	β	0.708207410 Hartree
35	RY(2)Cl2	35	0.002403726	β	0.462462234 Hartree
36	RY(3)Cl2	36	0.000606832	β	0.666277750 Hartree
37	RY(4)Cl2	37	0.000192878	β	0.791001292 Hartree
38	RY(5)Cl2	38	0.000015163	β	0.936003001 Hartree
39	RY(6)Cl2	39	0.000000061	β	2.905420201 Hartree
40	RY(7)Cl2	40	0.000000007	β	0.828948190 Hartree
41	RY(8)Cl2	41	0.000000120	β	0.632650251 Hartree
42	RY(9)Cl2	42	0.000000155	β	1.674177076 Hartree
43	RY(10)Cl2	43	0.000000203	β	0.850736953 Hartree
44	RY(1)Cl3	44	0.004499518	β	0.708207410 Hartree
45	RY(2)Cl3	45	0.002403726	β	0.462462234 Hartree
46	RY(3)Cl3	46	0.000617134	β	0.666154428 Hartree
47	RY(4)Cl3	47	0.000192878	β	0.791001292 Hartree
48	RY(5)Cl3	48	0.000015163	β	0.936003001 Hartree
49	RY(6)Cl3	49	0.000000061	β	2.905420207 Hartree
50	RY(7)Cl3	50	0.000000007	β	0.828948246 Hartree
51	RY(8)Cl3	51	0.000000120	β	0.632650386 Hartree
52	RY(9)Cl3	52	0.000000155	β	1.674177381 Hartree
53	RY(10)Cl3	53	0.000000203	β	0.850736643 Hartree

ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE