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** Site#: 16760
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Version 13.085W **
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** Cite this work as: MOPAC2012, James J. P. Stewart, Stewart Computational **
** Chemistry, Version 13.085W web: HTTP://OpenMOPAC.net Days remaining: 357 **
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MOPAC2012
**
**
**
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PM6 CALCULATION RESULTS
*******************************************************************************
* CALCULATION DONE:
Wed Apr 3 21:37:36 2013 *
* PM6
- The PM6 Hamiltonian to be used
* SINGLET - SPIN STATE DEFINED AS A SINGLET
*
*
*
*
CHARGE ON SYSTEM =
0
*
*
*
* XYZ
- CARTESIAN COORDINATE SYSTEM TO BE USED
* T=
- A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS
* AUX
- OUTPUT AUXILIARY INFORMATION
* BONDS
- FINAL BOND-ORDER MATRIX TO BE PRINTED
*******************************************************************************
PM6 XYZ
CHARGE=0 Singlet BONDS AUX
Mopac file generated by Gabedit
ATOM CHEMICAL
X
NUMBER SYMBOL
(ANGSTROMS)
1
2
3
4
5
6
7
8

Os
Os
Os
Os
Os
Os
Os
Os

-4.32018500
-3.68712500
-2.68712500
-0.51961000
0.01484600
-3.29730700
-1.11164300
0.02948600

Y
(ANGSTROMS)

* -0.74230000 * -11.90648800 *
* 4.47396300 * -11.90648800 *
* 3.47396300 * -11.90648800 *
* -0.59384000 * -11.90648800 *
* 2.28628300 * -11.90648800 *
* 3.75089000 * -9.10962700 *
* 2.48809600 * -10.11314400 *
* 2.64243600 * -8.02235700 *

CARTESIAN COORDINATES
NO.
1
2
3
4
5
6
7
8

ATOM
Os
Os
Os
Os
Os
Os
Os
Os

X
-4.3202
-3.6871
-2.6871
-0.5196
0.0148
-3.2973
-1.1116
0.0295

Z
(ANGSTROMS)

Y
-0.7423
4.4740
3.4740
-0.5938
2.2863
3.7509
2.4881
2.6424

Z
-11.9065
-11.9065
-11.9065
-11.9065
-11.9065
-9.1096
-10.1131
-8.0224

General Reference for PM6:


"Optimization of Parameters for Semiempirical Methods V: Modification of NDDO A
pproximations
and Application to 70 Elements", J. J. P. Stewart, J. Mol. Mod., 13, 1173-1213
(2007)
URL: http://www.springerlink.com/content/ar33482301010477/fulltext.pdf
Empirical Formula: Os8 =

MOLECULAR POINT GROUP

8 atoms

C1

SINGLET STATE CALCULATION


RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =

32

Geometry optimization using EF


ALL CONVERGERS ARE NOW FORCED ON
SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET

DIAGONAL MATRIX USED AS START HESSIAN


CYCLE:

1 TIME:

8.471 TIME LEFT: 2.00D GRAD.: 7718.414 HEAT: 880.4985

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AND ITERATION COUNTER RESET
CYCLE:

2 TIME:

5.663 TIME LEFT: 2.00D GRAD.: 1347.753 HEAT: 198.6095

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AND ITERATION COUNTER RESET
CYCLE:

3 TIME:

5.226 TIME LEFT: 2.00D GRAD.: 1027.806 HEAT: 85.55446

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AND ITERATION COUNTER RESET
CYCLE:

4 TIME:

5.741 TIME LEFT: 2.00D GRAD.:

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON

428.360 HEAT:-107.0842

AND ITERATION COUNTER RESET


CYCLE:

5 TIME:

5.460 TIME LEFT: 2.00D GRAD.:

304.922 HEAT:-260.1497

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

6 TIME:

6.037 TIME LEFT: 2.00D GRAD.:

354.485 HEAT:-366.1727

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AND ITERATION COUNTER RESET
CYCLE:

7 TIME:

5.725 TIME LEFT: 2.00D GRAD.:

281.140 HEAT:-448.9703

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AND ITERATION COUNTER RESET
CYCLE:

8 TIME:

5.054 TIME LEFT: 2.00D GRAD.:

372.343 HEAT:-469.1310

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AND ITERATION COUNTER RESET
CYCLE:

9 TIME:

5.741 TIME LEFT: 2.00D GRAD.:

190.418 HEAT:-508.8568

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SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

10 TIME:

5.179 TIME LEFT: 2.00D GRAD.:

246.869 HEAT:-544.2249

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

11 TIME:

5.086 TIME LEFT: 2.00D GRAD.:

143.649 HEAT:-590.4838

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SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

12 TIME:

5.117 TIME LEFT: 2.00D GRAD.:

184.331 HEAT:-598.4580

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SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

13 TIME: 10.187 TIME LEFT: 2.00D GRAD.:

142.062 HEAT:-612.0137

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

14 TIME:

5.148 TIME LEFT: 2.00D GRAD.:

248.606 HEAT:-612.6837

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

15 TIME:

5.070 TIME LEFT: 2.00D GRAD.:

91.296 HEAT:-631.6736

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

16 TIME:

5.164 TIME LEFT: 2.00D GRAD.:

104.853 HEAT:-638.2067

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

17 TIME:

5.086 TIME LEFT: 2.00D GRAD.:

106.744 HEAT:-648.3455

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SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

18 TIME:

5.086 TIME LEFT: 2.00D GRAD.:

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET

154.023 HEAT:-653.9884

CYCLE:

19 TIME:

5.101 TIME LEFT: 2.00D GRAD.:

187.770 HEAT:-656.5034

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

20 TIME: 10.156 TIME LEFT: 2.00D GRAD.:

122.580 HEAT:-665.3186

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

21 TIME:

5.101 TIME LEFT: 2.00D GRAD.:

91.880 HEAT:-672.0297

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

22 TIME:

5.070 TIME LEFT: 2.00D GRAD.:

116.293 HEAT:-688.2268

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

23 TIME: 15.179 TIME LEFT: 2.00D GRAD.:

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON

138.035 HEAT:-694.0719

AND ITERATION COUNTER RESET


CYCLE:

24 TIME:

5.101 TIME LEFT: 2.00D GRAD.:

107.043 HEAT:-704.4397

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

25 TIME:

5.164 TIME LEFT: 2.00D GRAD.:

95.168 HEAT:-722.5717

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

26 TIME:

5.179 TIME LEFT: 2.00D GRAD.:

136.166 HEAT:-728.4340

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SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

27 TIME: 10.561 TIME LEFT: 2.00D GRAD.:

104.572 HEAT:-734.3034

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SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

28 TIME: 10.483 TIME LEFT: 2.00D GRAD.:

46.207 HEAT:-736.9024

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SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

29 TIME:

5.257 TIME LEFT: 2.00D GRAD.:

36.262 HEAT:-738.5509

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SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

30 TIME:

5.273 TIME LEFT: 2.00D GRAD.:

34.616 HEAT:-739.9035

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AND ITERATION COUNTER RESET
CYCLE:

31 TIME:

5.148 TIME LEFT: 2.00D GRAD.:

25.462 HEAT:-741.0770

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SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

32 TIME:

5.257 TIME LEFT: 2.00D GRAD.:

18.033 HEAT:-741.7179

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SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

33 TIME:

5.242 TIME LEFT: 2.00D GRAD.:

19.944 HEAT:-742.0853

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AND ITERATION COUNTER RESET
CYCLE:

34 TIME:

5.226 TIME LEFT: 2.00D GRAD.:

13.705 HEAT:-742.2614

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

35 TIME:

5.164 TIME LEFT: 2.00D GRAD.:

7.640 HEAT:-742.3655

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

36 TIME:

5.304 TIME LEFT: 2.00D GRAD.:

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET

6.997 HEAT:-742.4584

CYCLE:

37 TIME:

5.195 TIME LEFT: 2.00D GRAD.:

7.484 HEAT:-742.5498

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

38 TIME:

5.195 TIME LEFT: 2.00D GRAD.:

6.685 HEAT:-742.5949

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

39 TIME:

5.132 TIME LEFT: 2.00D GRAD.:

3.189 HEAT:-742.6335

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

40 TIME:

5.132 TIME LEFT: 2.00D GRAD.:

4.034 HEAT:-742.6441

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

41 TIME:

5.179 TIME LEFT: 2.00D GRAD.:

3.837 HEAT:-742.6495

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

42 TIME: 10.015 TIME LEFT: 2.00D GRAD.:

2.800 HEAT:-742.6638

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

43 TIME:

5.195 TIME LEFT: 2.00D GRAD.:

ALL CONVERGERS ARE NOW FORCED ON

1.952 HEAT:-742.6714

SHIFT=10, PULAY ON, CAMP-KING ON


AND ITERATION COUNTER RESET
CYCLE:

44 TIME:

5.195 TIME LEFT: 2.00D GRAD.:

2.148 HEAT:-742.6812

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

45 TIME:

5.070 TIME LEFT: 2.00D GRAD.:

1.871 HEAT:-742.6877

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

46 TIME:

5.366 TIME LEFT: 2.00D GRAD.:

1.143 HEAT:-742.6904

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET
CYCLE:

47 TIME:

5.086 TIME LEFT: 2.00D GRAD.:

0.573 HEAT:-742.6916

RMS GRADIENT = 0.57292 IS LESS THAN CUTOFF = 1.00000

ALL CONVERGERS ARE NOW FORCED ON


SHIFT=10, PULAY ON, CAMP-KING ON
AND ITERATION COUNTER RESET

------------------------------------------------------------------------------PM6 XYZ
CHARGE=0 Singlet BONDS AUX
Mopac file generated by Gabedit
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
PM6 CALCULATION
MOPAC2012 (Version: 13.08
5W)
Wed Apr 3 21:42:30 2013
No. of days left = 357

FINAL HEAT OF FORMATION =

-742.69163 KCAL/MOL =

-3107.42176 KJ

/MOL
TOTAL ENERGY
ELECTRONIC ENERGY
CORE-CORE REPULSION
COSMO AREA
COSMO VOLUME

=
=
=
=
=

GRADIENT NORM
IONIZATION POTENTIAL
HOMO LUMO ENERGIES (EV)
NO. OF FILLED LEVELS
MOLECULAR WEIGHT

=
=
=
=
=

-2056.16659 EV
-8854.93260 EV POINT GROUP:
6798.76601 EV
252.81 SQUARE ANGSTROMS
326.55 CUBIC ANGSTROMS

Cs

0.57292
6.558778 EV
-6.559 -0.609
32
1521.600

MOLECULAR DIMENSIONS (Angstroms)


Atom
Os
8
Os
4
Os
1

Atom
Os
2
Os
6
Os
5

Distance
6.99218
3.84729
3.14102

SCF CALCULATIONS
=
55
COMPUTATION TIME = 4 MINUTES AND 50.115 SECONDS

ATOM CHEMICAL
NUMBER SYMBOL
1
2
3
4
5
6
7
8

Os
Os
Os
Os
Os
Os
Os
Os

X
(ANGSTROMS)

Y
(ANGSTROMS)

-2.86228013
-4.24131946
-3.05913310
-0.51721153
-0.63054888
-2.98726451
-1.43296692
0.15206153

*
*
*
*
*
*
*
*

Empirical Formula: Os8 =

0.79087581
3.84303360
3.08342616
0.59583797
2.88885081
3.76369331
2.18398977
0.62978357

MOLECULAR POINT GROUP

-22.69711
-10.90039
-9.88390
-8.19473
-0.60939
2.11684
4.20212
5.55368
9.22958

EIGENVALUES
-20.88665 -19.81058
-10.72044 -10.67329
-9.50987 -9.41646
-8.04663 -7.79120
-0.22661 0.08687
2.12310 2.25581
4.37265 4.38991
5.60121 6.24887
10.64101 11.01180

Z
(ANGSTROMS)
*
*
*
*
*
*
*
*

-11.01275698
-13.29622658
-11.82047794
-11.17202885
-11.70836742
-9.55124916
-9.30928239
-8.90717869

*
*
*
*
*
*
*
*

8 atoms

Cs

-18.74356
-10.62713
-9.39814
-7.55331
0.58030
2.93857
4.50021
6.25428
12.06218

-18.42494
-10.46287
-9.17402
-7.31452
1.44469
3.38295
4.64131
6.67825
13.84581

-11.78878
-10.45100
-9.00136
-6.77426
1.56175
3.81681
4.84581
7.83591
14.83468

-11.40299
-10.22465
-8.66033
-6.61521
1.71098
3.98974
4.93265
8.25483
18.13644

-10.99496
-10.19999
-8.62988
-6.55878
1.75363
4.12865
4.98978
8.90484
21.82129

NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS


ATOM NO. TYPE
-Pop
1
Os
44235
2
Os
51985
3
Os
20175
4
Os
12700
5
Os
44237
6
Os
68659
7
Os
25800
8
Os
64481
DIPOLE
X
POINT-CHG.
16.643
HYBRID
-8.321
SUM
8.322

CHARGE

No. of ELECS.

s-Pop

p-Pop

-2.457126

10.4571

1.80718

0.20760

8.

-2.732451

10.7325

1.90709

0.30551

8.

5.438130

2.5619

0.09171

0.26840

2.

3.436519

4.5635

0.17757

0.25891

4.

-2.457246

10.4572

1.80726

0.20761

8.

-2.805639

10.8056

1.85478

0.26427

8.

4.362307

3.6377

0.10809

0.27161

3.

-2.784493

10.7845

1.84991

0.28977

8.

Y
-16.874
9.408
-7.466

Z
2.289
1.819
4.108

TOTAL
23.811
12.691
11.911

ATOMIC ORBITAL ELECTRON POPULATIONS


Atom
yz
1 Os
1.76288
2 Os
1.69824
3 Os
0.45545
4 Os
0.69008
5 Os
1.62227
6 Os
1.69833
7 Os
0.58343
8 Os
1.67367

s
xy
1.80718
1.66419
1.90709
1.64871
0.09171
0.53871
0.17757
0.84977
1.80726
1.67251
1.85478
1.82578
0.10809
0.32082
1.84991
1.82921

px

py

pz

x^2-y^2

xz

z^2

0.06779

0.06451

0.07530

1.77579

1.61320

1.62629

0.10260

0.09897

0.10394

1.75316

1.75963

1.66011

0.08794

0.09189

0.08858

0.43915

0.42594

0.34250

0.10208

0.08971

0.06712

0.71443

0.81599

1.05673

0.06102

0.08002

0.06657

1.79419

1.72298

1.63041

0.09056

0.09346

0.08024

1.70095

1.67236

1.78917

0.09434

0.09502

0.08225

0.61890

0.69542

1.03942

0.08407

0.09329

0.11241

1.69807

1.67163

1.77224

BONDING CONTRIBUTION OF EACH M.O.


0.8082
1.0066
0.8253
1.2152
-0.8375
-0.2776
-0.7476
-0.4365

0.5405
0.8278
0.7942
1.0055
-1.2693
-0.1087
-0.8960
-0.3390

0.5663
0.9911
0.7716
-1.2814
-0.4197
-0.1516
-0.6673

0.6020
0.7093
0.4848
-1.5222
-0.8030
-0.0823
-0.5662

0.3579
0.6823
0.9354
-1.3235
-0.4638
-0.1539
-0.4552

0.8811
0.8467
0.8836
-1.9129
-0.2659
-0.2990
-0.5017

0.9375
0.3530
0.8682
-0.8576
-0.3449
-0.4802
-0.8434

0.9220
0.8290
1.0923
-1.6320
-0.3386
-0.3261
-0.4847

0.8995
0.7906
1.0354
-1.1108
-0.3244
-0.6083
-0.4027

0.4981
0.9265
0.7575
-1.1116
-0.0927
-0.4251
-0.4802

BOND ORDERS AND VALENCIES


Os 1
Os 2
Os 3
Os 4
Os 5
Os 6
-----------------------------------------------------------------------------Os
1 2.959772
Os
2 0.085917 2.235679
Os
3 0.566284 1.838955 3.896707
Os
4 1.052541 0.056171 0.073641 4.493199
Os
5 0.283396 0.085575 0.565955 1.053846 2.959948
Os
6 0.167948 0.118203 0.750298 0.123169 0.168647 2.284203
Os
7 0.645853 0.042065 0.065586 1.144371 0.645148 0.894608
Os
8 0.157832 0.008793 0.035988 0.989461 0.157381 0.061329
Os 7
Os 8
-----------------------------Os
7 4.421177
Os
8 0.983546 2.394330

TOTAL CPU TIME:


== MOPAC DONE ==

292.14 SECONDS