GENERAL INFO

Title: /AsMoW As01Mo07W02O31-3H-iso-92451
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115854
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsMo7O31W2
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 0
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.76
System 0.05
Elapsed 1.54

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.06
Elapsed 2.24

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.59
System 0.06
Elapsed 2.34

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.07
Elapsed 3.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 1.53

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -278.7390 eV
Kinetic Energy 312.8615 eV
Coulomb (Steric+OrbInt) Energy -116.5834 eV
XC Energy -253.9283 eV
Solvation -1.7000 eV
Total Bonding Energy -338.0891 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000067349
Orthogonalized Fragments: 0.00036048947668
SCF: 0.00019457438772

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-7.08405019 -8.04042803 -6.38765837 12.47535288

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.75097087 1.93009586 2.55110041 0.40368996 -2.91256891 2.34728091

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.553946 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.033 39.983 204.774 292.790
Internal Energy (kcal.mol-1): 0.889 0.889 114.713 116.491
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 180.569 186.531
G (kJ.mol-1 // kcal.mol-1) -32496 // -7766.7

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.429845 -2.352181 2.843997
Mo -0.006863 2.365614 -2.592618
Mo -0.007328 2.409479 2.825884
Mo 2.367129 -2.589460 0.035786
Mo 2.405327 2.822885 -0.021321
Mo -2.573837 -0.010344 2.416472
Mo 2.821696 -0.001821 2.406648
O 3.626818 -3.705058 -0.203050
O 3.529353 4.075223 0.255922
O -3.517010 3.922790 0.000137
O 0.904277 -1.024667 0.934889
O -1.130370 -1.112061 -1.121512
O 0.921186 0.894510 -1.019644
O -1.018556 0.913911 0.916581
O -3.312541 -1.096214 1.054011
O 2.709171 -1.197255 -1.273733
O 4.077747 0.283166 3.524348
O 3.075156 1.293223 1.126787
O 0.284768 3.535941 4.072103
O 1.302305 1.129311 3.074359
O -1.095667 1.020193 -3.353081
O -1.170656 -1.278785 2.782090
O -1.288728 2.696781 -1.177221
O -0.225429 3.659560 -3.670471
O 1.142568 3.065326 1.299840
O 0.970936 -3.327568 -1.009361
O 3.388364 -1.492633 1.441120
O 3.927796 -0.031358 -3.510505
O 3.574433 1.700303 -1.372212
O -3.364053 1.587355 1.470041
O 1.730987 -1.364063 3.605469
O 1.587245 1.434040 -3.368592
O -1.473164 1.436635 3.411968
O -3.679236 -0.218538 3.689557
O -1.359669 3.573680 1.711460
O 1.451458 -3.378156 1.652644
O 1.422625 3.391752 -1.483391
O 0.013223 -3.515284 4.025186
W -2.329046 2.753991 0.425523
W 2.761421 0.397493 -2.321893
As -0.176405 -0.189842 -0.165856
H -1.572501 1.244986 -4.183354
H -4.166628 -1.540157 1.255407
H 1.175353 -4.164004 -1.484814

Total CPs

Type CP Number
3,-3 44
3,+1 22
3,+3 4
3,-1 61

CP type: (3,-3) Atom

CP # x y z rho
1 0.429845 -2.352181 2.843997 0.1240648E+06
2 -0.006863 2.365614 -2.592618 0.1240648E+06
3 -0.007328 2.409479 2.825884 0.1240647E+06
4 2.367129 -2.589460 0.035786 0.1240648E+06
5 2.405327 2.822885 -0.021321 0.1240647E+06
6 -2.573837 -0.010344 2.416472 0.1240648E+06
7 2.821696 -0.001821 2.406648 0.1240647E+06
8 3.626818 -3.705058 -0.203050 0.3196725E+03
9 3.529353 4.075223 0.255922 0.3196165E+03
10 -3.517010 3.922790 0.000137 0.3194558E+03
11 0.904277 -1.024667 0.934889 0.3190101E+03
12 -1.130370 -1.112061 -1.121512 0.3194198E+03
13 0.921186 0.894510 -1.019644 0.3189930E+03
14 -1.018556 0.913911 0.916581 0.3189918E+03
15 -3.312541 -1.096214 1.054011 0.3188672E+03
16 2.709171 -1.197255 -1.273733 0.3188709E+03
17 4.077747 0.283166 3.524348 0.3196194E+03
18 3.075156 1.293223 1.126787 0.3190650E+03
19 0.284768 3.535941 4.072103 0.3196191E+03
20 1.302305 1.129311 3.074359 0.3190484E+03
21 -1.095667 1.020193 -3.353081 0.3188660E+03
22 -1.170656 -1.278785 2.782090 0.3189469E+03
23 -1.288728 2.696781 -1.177221 0.3188678E+03
24 -0.225429 3.659560 -3.670471 0.3196764E+03
25 1.142568 3.065326 1.299840 0.3190549E+03
26 0.970936 -3.327568 -1.009361 0.3188766E+03
27 3.388364 -1.492633 1.441120 0.3191618E+03
28 3.927796 -0.031358 -3.510505 0.3194584E+03
29 3.574433 1.700303 -1.372212 0.3191477E+03
30 -3.364053 1.587355 1.470041 0.3190789E+03
31 1.730987 -1.364063 3.605469 0.3192461E+03
32 1.587245 1.434040 -3.368592 0.3190766E+03
33 -1.473164 1.436635 3.411968 0.3191656E+03
34 -3.679236 -0.218538 3.689557 0.3196717E+03
35 -1.359669 3.573680 1.711460 0.3191434E+03
36 1.451458 -3.378156 1.652644 0.3191620E+03
37 1.422625 3.391752 -1.483391 0.3191669E+03
38 0.013223 -3.515284 4.025186 0.3196088E+03
39 -2.329046 2.753991 0.425523 0.4361415E+07
40 2.761421 0.397493 -2.321893 0.4361415E+07
41 -0.176405 -0.189842 -0.165856 0.4276110E+05
42 -1.572501 1.244986 -4.183354 0.4484195E+00
43 -4.166628 -1.540157 1.255407 0.4488302E+00
44 1.175353 -4.164004 -1.484814 0.4487659E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -1.946387 -0.671239 0.417777 0.6284810E-02 0.2503018E-01 0.6095327E-03 0.5892543E+00 -0.1775879E+01 0.4786245E-02 -0.3314944E-02 0.1471301E-02
51 0.495584 1.708550 0.490987 0.5932128E-02 0.2278881E-01 0.3841622E-03 0.5878174E+00 -0.1367106E+01 0.4356287E-02 -0.3015372E-02 0.1340915E-02
52 -2.184856 1.041237 1.357040 0.3136620E-01 0.1254497E+00 0.1994347E-01 0.1713616E+01 -0.2769379E+01 0.2986547E-01 -0.2836852E-01 0.1496950E-02
54 -0.672759 0.409775 -1.958232 0.6069298E-02 0.2410178E-01 0.5485129E-03 0.5773796E+00 -0.1702865E+01 0.4596792E-02 -0.3168138E-02 0.1428653E-02
58 0.490550 0.490944 1.722115 0.6031520E-02 0.2318692E-01 0.3990306E-03 0.5939474E+00 -0.1370658E+01 0.4438312E-02 -0.3079894E-02 0.1358418E-02
60 -0.588504 1.457879 -0.607302 0.1062081E-01 0.4277266E-01 0.1458435E-02 0.8267536E+00 -0.1438181E+01 0.8602212E-02 -0.6511259E-02 0.2090953E-02
61 -0.034232 0.042720 2.824089 0.4016825E-02 0.1643791E-01 0.2730236E-03 0.4255052E+00 -0.1956554E+01 0.3031085E-02 -0.1952693E-02 0.1078392E-02
63 -0.938949 2.134335 1.580256 0.1991814E-01 0.6871740E-01 0.4614054E-02 0.1467668E+01 -0.1742012E+01 0.1565516E-01 -0.1413098E-01 0.1524188E-02
64 -0.602983 -0.594279 1.518029 0.1010025E-01 0.4048290E-01 0.1301146E-02 0.8033320E+00 -0.1435528E+01 0.8102201E-02 -0.6083676E-02 0.2018525E-02
66 0.058176 2.771855 -0.049393 0.3972406E-02 0.1620654E-01 0.2486026E-03 0.4236549E+00 -0.1688159E+01 0.2987173E-02 -0.1922710E-02 0.1064463E-02
71 0.374941 -1.944513 -0.635160 0.6657635E-02 0.2662169E-01 0.6960049E-03 0.6098796E+00 -0.1801129E+01 0.5113450E-02 -0.3571477E-02 0.1541973E-02
74 -0.918728 1.413642 2.116857 0.2439646E-01 0.9307429E-01 0.1077962E-01 0.1519362E+01 -0.2745855E+01 0.2140461E-01 -0.1954065E-01 0.1863959E-02
77 2.779155 -0.066889 0.065943 0.4051225E-02 0.1651451E-01 0.2591984E-03 0.4295940E+00 -0.1701545E+01 0.3048023E-02 -0.1967420E-02 0.1080603E-02
87 1.055250 1.316028 -2.188494 0.3173385E-01 0.1274004E+00 0.2087140E-01 0.1720469E+01 -0.2917317E+01 0.3036625E-01 -0.2888240E-01 0.1483847E-02
91 1.470142 -0.621359 -0.583733 0.1076232E-01 0.4312103E-01 0.1491584E-02 0.8383661E+00 -0.1446017E+01 0.8693139E-02 -0.6606020E-02 0.2087119E-02
94 1.718874 0.484121 0.490439 0.6026313E-02 0.2307715E-01 0.3953169E-03 0.5959142E+00 -0.1370658E+01 0.4419193E-02 -0.3069096E-02 0.1350096E-02
96 1.545166 -0.974466 2.173897 0.1885985E-01 0.6518824E-01 0.4418175E-02 0.1412562E+01 -0.1887922E+01 0.1470147E-01 -0.1310589E-01 0.1595586E-02
100 1.248672 -2.192589 1.194389 0.3050791E-01 0.1250563E+00 0.2267994E-01 0.1641326E+01 -0.7282592E+01 0.2939514E-01 -0.2752621E-01 0.1868935E-02
102 1.816523 1.804829 1.811041 0.1157660E-01 0.5777411E-01 0.2244735E-02 0.7066129E+00 -0.1251582E+01 0.1133001E-01 -0.8216503E-02 0.3113512E-02
103 1.415119 2.097538 -0.922132 0.2439907E-01 0.9304682E-01 0.1077564E-01 0.1520082E+01 -0.2745895E+01 0.2140109E-01 -0.1954047E-01 0.1860617E-02
105 2.136871 1.569636 -0.942417 0.1987501E-01 0.6852065E-01 0.4565706E-02 0.1466574E+01 -0.1732572E+01 0.1560722E-01 -0.1408427E-01 0.1522946E-02
107 2.102295 -0.909318 1.432697 0.2460583E-01 0.9388552E-01 0.1079835E-01 0.1527840E+01 -0.2592557E+01 0.2162434E-01 -0.1977730E-01 0.1847040E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 2.387481 -0.004853 0.069282 0.3897271E-02 0.1576162E-01 0.1347123E-03 0.4219685E+00 -0.4082940E+00 0.2904058E-02 -0.1867711E-02 0.1036347E-02
65 0.015912 0.049159 2.392115 0.3807801E-02 0.1549895E-01 0.1275444E-03 0.4128269E+00 -0.2581430E+00 0.2849757E-02 -0.1824778E-02 0.1024980E-02
69 0.068443 2.381778 0.005024 0.3823481E-02 0.1549226E-01 0.1302896E-03 0.4158435E+00 -0.4068248E+00 0.2850475E-02 -0.1827885E-02 0.1022590E-02
79 1.067881 1.066782 1.065860 0.3397423E-02 0.1318767E-01 0.6347789E-04 0.4012002E+00 -0.1955806E-01 0.2418399E-02 -0.1539881E-02 0.8785186E-03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -2.986273 -0.585729 1.712830 0.1537803E+00 0.5988495E+00 0.1269875E+01 0.5079215E+01 0.1417613E+00 0.2265452E+00 -0.3033779E+00 -0.7683278E-01
48 -2.973428 3.385812 0.194248 0.2552444E+00 0.9510613E+00 0.3581319E+01 0.7441579E+01 0.2238304E-02 0.4534018E+00 -0.6690383E+00 -0.2156365E+00
49 -1.644763 1.787401 0.650420 0.5828237E-01 0.2325443E+00 0.1416338E+00 0.2596189E+01 0.2569401E-01 0.6391274E-01 -0.6968942E-01 -0.5776678E-02
50 -2.962648 0.834379 1.908883 0.1130927E+00 0.4219714E+00 0.6145504E+00 0.4319043E+01 0.2089289E-01 0.1462666E+00 -0.1870404E+00 -0.4077375E-01
53 -3.165440 -0.119177 3.099760 0.2510293E+00 0.9264868E+00 0.3475902E+01 0.7429869E+01 0.3625548E-02 0.4412343E+00 -0.6508469E+00 -0.2096126E+00
55 -2.868592 2.117597 0.982077 0.1694829E+00 0.6471715E+00 0.1533246E+01 0.5526756E+01 0.6237850E-01 0.2568935E+00 -0.3519942E+00 -0.9510066E-01
56 -2.177118 -1.043541 0.072349 0.7071525E-02 0.2815041E-01 0.1399272E-02 0.6377496E+00 0.3930267E+00 0.5439773E-02 -0.3841944E-02 0.1597830E-02
57 -1.825338 -0.674558 2.598974 0.1347851E+00 0.5688528E+00 0.1006925E+01 0.4292231E+01 0.2192489E-01 0.1965441E+00 -0.2508751E+00 -0.5433093E-01
59 -1.765672 0.442573 1.630867 0.5202685E-01 0.2026841E+00 0.1089018E+00 0.2465127E+01 0.3726999E-01 0.5459910E-01 -0.5852718E-01 -0.3928077E-02
62 -1.769671 2.713896 -0.425240 0.1482608E+00 0.6319504E+00 0.1262152E+01 0.4528705E+01 0.1762725E-01 0.2245716E+00 -0.2911556E+00 -0.6658399E-01
67 -1.981886 0.750786 2.917010 0.9812218E-01 0.3869625E+00 0.4726317E+00 0.3717260E+01 0.2266609E-01 0.1244288E+00 -0.1521169E+00 -0.2768813E-01
68 0.836568 1.865496 -2.974381 0.1173571E+00 0.4383399E+00 0.6683440E+00 0.4422328E+01 0.2516907E-01 0.1538268E+00 -0.1980686E+00 -0.4424180E-01
70 -1.056540 0.055379 -2.196837 0.6921929E-02 0.2757758E-01 0.1352025E-02 0.6282063E+00 0.3480437E+00 0.5318113E-02 -0.3741832E-02 0.1576281E-02
72 0.027888 -2.174659 -1.004014 0.7478180E-02 0.2990391E-01 0.1581057E-02 0.6589894E+00 0.4084994E+00 0.5805083E-02 -0.4134189E-02 0.1670894E-02
73 -0.788120 1.886691 3.115255 0.1683062E+00 0.6435879E+00 0.1490848E+01 0.5493369E+01 0.5624317E-01 0.2545757E+00 -0.3482545E+00 -0.9367875E-01
75 -0.677221 2.530060 -1.838814 0.1307384E+00 0.5545776E+00 0.9500586E+00 0.4184623E+01 0.2435171E-01 0.1891254E+00 -0.2396063E+00 -0.5048097E-01
76 -0.717124 2.993297 2.223800 0.8942041E-01 0.3541375E+00 0.3829467E+00 0.3479384E+01 0.1703137E-01 0.1103638E+00 -0.1321932E+00 -0.2182939E-01
78 -0.642638 -0.640640 -0.632869 0.2128845E+00 0.6227294E+00 0.1820425E+01 0.8398864E+01 0.5426721E-03 0.3217140E+00 -0.4877457E+00 -0.1660317E+00
80 -0.581694 0.342386 0.350931 0.1609448E+00 0.3978928E+00 0.8953084E+00 0.8247237E+01 0.3590965E-02 0.2030453E+00 -0.3066174E+00 -0.1035721E+00
81 0.644886 -1.664305 1.846632 0.4793165E-01 0.1946285E+00 0.9356996E-01 0.2239292E+01 0.3241095E-01 0.5059767E-01 -0.5253821E-01 -0.1940540E-02
82 -0.533409 1.637344 1.848743 0.2752006E-01 0.1048571E+00 0.2249191E-01 0.1648533E+01 0.2047941E+00 0.2467870E-01 -0.2314312E-01 0.1535573E-02
83 0.744808 2.882101 -1.995927 0.9635464E-01 0.3809591E+00 0.4546074E+00 0.3663160E+01 0.2427751E-01 0.1216396E+00 -0.1480394E+00 -0.2639983E-01
84 -0.585564 1.672330 -3.015592 0.1543157E+00 0.6039434E+00 0.1284493E+01 0.5065631E+01 0.1442018E+00 0.2281304E+00 -0.3052749E+00 -0.7714450E-01
85 0.205393 -2.975847 3.474978 0.2444205E+00 0.8891697E+00 0.3211394E+01 0.7404991E+01 0.2932824E-02 0.4225405E+00 -0.6227887E+00 -0.2002481E+00
86 0.969793 -2.880642 2.199414 0.1600828E+00 0.6057280E+00 0.1331220E+01 0.5369203E+01 0.6388154E-01 0.2364662E+00 -0.3215004E+00 -0.8503420E-01
88 -0.411303 -1.781278 2.801039 0.1339822E+00 0.5665406E+00 0.9937630E+00 0.4267048E+01 0.1423271E-01 0.1951507E+00 -0.2486663E+00 -0.5351560E-01
89 0.593202 2.741904 2.017645 0.1075205E+00 0.4480915E+00 0.6112772E+00 0.3738795E+01 0.3304775E-01 0.1444870E+00 -0.1769511E+00 -0.3246413E-01
90 0.148801 3.013830 3.493987 0.2480076E+00 0.8602393E+00 0.3200738E+01 0.7842159E+01 0.4605767E-02 0.4244621E+00 -0.6338644E+00 -0.2094023E+00
92 0.341018 -0.592246 0.363995 0.1635997E+00 0.4045320E+00 0.9272187E+00 0.8336132E+01 0.4781112E-02 0.2079317E+00 -0.3147303E+00 -0.1067987E+00
93 0.352516 0.328071 -0.576703 0.1598853E+00 0.3935860E+00 0.8778446E+00 0.8246209E+01 0.3835241E-02 0.2008307E+00 -0.3032649E+00 -0.1024342E+00
95 1.133974 -3.978519 -1.377820 0.3284560E+00 -0.1774321E+01 0.6283190E+01 -0.6072624E+01 0.5112185E-02 0.1532291E+00 -0.7500385E+00 -0.5968094E+00
97 1.794761 0.625699 -1.641588 0.5876818E-01 0.2345545E+00 0.1444257E+00 0.2609796E+01 0.2485645E-01 0.6459822E-01 -0.7055782E-01 -0.5959595E-02
98 1.841176 -0.530861 1.643264 0.2764137E-01 0.1049873E+00 0.2275495E-01 0.1658603E+01 0.2307895E+00 0.2475339E-01 -0.2325996E-01 0.1493429E-02
99 1.645740 -3.000340 -0.519472 0.1533511E+00 0.5981664E+00 0.1263248E+01 0.5061384E+01 0.1461691E+00 0.2258423E+00 -0.3021430E+00 -0.7630071E-01
101 1.598926 -1.775429 0.475180 0.5544797E-01 0.2165366E+00 0.1268436E+00 0.2565811E+01 0.3046165E-01 0.5923910E-01 -0.6434404E-01 -0.5104947E-02
104 1.639040 1.836503 -0.541875 0.2738565E-01 0.1043034E+00 0.2216865E-01 0.1643815E+01 0.2169322E+00 0.2452788E-01 -0.2297991E-01 0.1547971E-02
106 1.736388 2.931754 0.684638 0.1666688E+00 0.6966369E+00 0.1577926E+01 0.4993025E+01 0.3106686E-01 0.2610364E+00 -0.3479135E+00 -0.8687715E-01
108 2.233193 -0.717190 3.009300 0.8649743E-01 0.3430965E+00 0.3572781E+00 0.3397834E+01 0.1772885E-01 0.1057571E+00 -0.1257401E+00 -0.1998300E-01
109 1.877542 3.103139 -0.800308 0.1697488E+00 0.6465051E+00 0.1514179E+01 0.5546928E+01 0.5487232E-01 0.2571724E+00 -0.3527185E+00 -0.9554612E-01
110 2.121273 0.949246 -2.867392 0.1665023E+00 0.6368344E+00 0.1478276E+01 0.5452807E+01 0.6027523E-01 0.2508281E+00 -0.3424475E+00 -0.9161944E-01
111 2.016652 0.589429 2.745700 0.1107678E+00 0.4604818E+00 0.6511017E+00 0.3823165E+01 0.3115753E-01 0.1501010E+00 -0.1850816E+00 -0.3498059E-01
112 2.723926 -0.449026 -1.758132 0.1493628E+00 0.6350416E+00 0.1279115E+01 0.4562631E+01 0.1832415E-01 0.2265678E+00 -0.2943751E+00 -0.6780738E-01
113 2.936346 0.691102 1.728726 0.1689241E+00 0.7074831E+00 0.1627581E+01 0.5027861E+01 0.3232064E-01 0.2661274E+00 -0.3553841E+00 -0.8925667E-01
114 3.189349 1.100011 -1.806382 0.2032913E+00 0.7501492E+00 0.2217988E+01 0.6456495E+01 0.5575883E-01 0.3268305E+00 -0.4661236E+00 -0.1392932E+00
115 3.043083 -3.186434 -0.089396 0.2504651E+00 0.9323705E+00 0.3480797E+01 0.7355350E+01 0.2652975E-02 0.4411414E+00 -0.6491902E+00 -0.2080488E+00
116 2.745264 2.013200 0.578108 0.1058469E+00 0.4404608E+00 0.5900809E+00 0.3705409E+01 0.3479256E-01 0.1414138E+00 -0.1727124E+00 -0.3129857E-01
117 2.991786 2.216198 -0.729426 0.8805989E-01 0.3489418E+00 0.3703041E+00 0.3442101E+01 0.1831292E-01 0.1082025E+00 -0.1291696E+00 -0.2096706E-01
118 3.495006 0.150437 3.006344 0.2478181E+00 0.8610580E+00 0.3200466E+01 0.7824725E+01 0.4033764E-02 0.4242406E+00 -0.6332167E+00 -0.2089761E+00
119 -1.803146 3.185320 1.119002 0.2024878E+00 0.7481842E+00 0.2202070E+01 0.6430863E+01 0.5552930E-01 0.3251753E+00 -0.4633045E+00 -0.1381292E+00
120 0.448303 1.594947 -1.775143 0.5270412E-01 0.2047350E+00 0.1117338E+00 0.2493611E+01 0.3664415E-01 0.5539455E-01 -0.5960537E-01 -0.4210812E-02
121 0.692591 1.731514 2.937622 0.1646734E+00 0.6889566E+00 0.1539767E+01 0.4948352E+01 0.2958073E-01 0.2568761E+00 -0.3415130E+00 -0.8463693E-01
122 1.124218 -1.821651 3.238276 0.1917451E+00 0.7062944E+00 0.1934959E+01 0.6220631E+01 0.5785483E-01 0.3007823E+00 -0.4249910E+00 -0.1242087E+00
123 2.537338 -1.847776 -0.649036 0.1295375E+00 0.5503095E+00 0.9329597E+00 0.4152716E+01 0.2410106E-01 0.1869382E+00 -0.2362991E+00 -0.4936084E-01
124 1.876758 -2.978209 0.890499 0.1129641E+00 0.4208188E+00 0.6135087E+00 0.4322671E+01 0.2020874E-01 0.1459307E+00 -0.1866567E+00 -0.4072599E-01
125 3.100322 -0.795466 1.888701 0.1643325E+00 0.6256969E+00 0.1411952E+01 0.5429854E+01 0.5188844E-01 0.2458429E+00 -0.3352616E+00 -0.8941869E-01
126 3.008375 3.494265 0.126837 0.2477575E+00 0.8592340E+00 0.3192984E+01 0.7838143E+01 0.4557270E-02 0.4238223E+00 -0.6328361E+00 -0.2090138E+00
127 3.391928 0.164356 -2.966649 0.2554680E+00 0.9526008E+00 0.3590209E+01 0.7440403E+01 0.2616187E-02 0.4540890E+00 -0.6700279E+00 -0.2159388E+00
128 -1.465228 1.198988 -3.999370 0.3282509E+00 -0.1776085E+01 0.6292885E+01 -0.6060279E+01 0.4789624E-02 0.1524680E+00 -0.7489573E+00 -0.5964893E+00
129 -0.121179 3.060392 -3.169208 0.2514906E+00 0.9271479E+00 0.3487682E+01 0.7447329E+01 0.2769196E-02 0.4422236E+00 -0.6526603E+00 -0.2104366E+00
130 2.882018 -1.998843 0.776125 0.1025649E+00 0.4061851E+00 0.5231238E+00 0.3812593E+01 0.2868846E-01 0.1322233E+00 -0.1629003E+00 -0.3067702E-01
131 -3.977337 -1.439980 1.214555 0.3284216E+00 -0.1774094E+01 0.6289596E+01 -0.6072340E+01 0.4736407E-02 0.1531886E+00 -0.7499005E+00 -0.5967120E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 81 1 13 2.373199 2.375344 30
2 88 1 24 1.928112 1.928424 26
3 122 1 33 1.802549 1.802927 25
4 86 1 39 1.875004 1.875647 25
5 85 1 41 1.709267 1.709317 24
6 115 2 5 1.699535 1.699581 22
7 120 3 15 2.345137 2.346695 27
8 84 3 23 1.890491 1.891690 26
9 75 3 25 1.938092 1.938440 26
10 129 3 26 1.698186 1.698242 25
11 68 3 34 2.002785 2.003999 26
12 83 3 40 2.080091 2.080954 28
13 82 4 16 2.627688 2.629055 33
14 90 4 21 1.705080 1.705090 22
15 121 4 22 1.848164 1.848745 23
16 89 4 27 2.020200 2.020598 27
17 73 4 35 1.854345 1.855059 26
18 76 4 38 2.103837 2.105112 29
19 101 5 13 2.323123 2.324709 28
20 123 5 18 1.941666 1.942002 24
21 99 5 28 1.893803 1.894931 25
22 130 5 29 2.054487 2.055352 27
23 124 5 39 2.018595 2.019586 24
24 126 6 8 1.705476 1.705487 21
25 104 6 15 2.630201 2.631529 29
26 116 6 20 2.026497 2.026886 25
27 106 6 27 1.843585 1.844149 22
28 117 6 31 2.109954 2.111236 25
29 109 6 40 1.851205 1.851914 24
30 48 7 9 1.719972 1.720003 23
31 49 7 16 2.311799 2.313736 30
32 62 7 25 1.911629 1.911900 29
33 55 7 32 1.877045 1.877604 26
34 119 7 38 1.806991 1.807310 25
35 59 10 16 2.350068 2.351628 30
36 47 10 17 1.892379 1.893562 26
37 57 10 24 1.926535 1.926888 26
38 50 10 32 2.018121 2.019186 26
39 67 10 35 2.072738 2.073606 30
40 53 10 37 1.698823 1.698871 24
41 98 11 13 2.624649 2.626035 29
42 118 11 19 1.705326 1.705335 20
43 113 11 20 1.838322 1.838898 22
44 111 11 22 2.008444 2.008934 25
45 125 11 29 1.864370 1.865086 25
46 108 11 33 2.117196 2.118388 25
47 97 12 15 2.308537 2.310445 28
48 112 12 18 1.909082 1.909346 25
49 127 12 30 1.719634 1.719664 22
50 114 12 31 1.805601 1.805917 24
51 110 12 34 1.883798 1.884354 24
52 92 13 36 1.753980 1.754034 24
53 56 14 17 3.081398 3.097491 34
54 70 14 23 3.086683 3.100942 35
55 72 14 28 3.055575 3.072194 35
56 78 14 36 1.635181 1.635189 22
57 93 15 36 1.763371 1.763429 24
58 80 16 36 1.760443 1.760508 25
59 131 17 43 0.983418 0.983687 20
60 128 23 42 0.983491 0.983759 20
61 95 28 44 0.983599 0.983873 21

Timing

Factor
Cpu 148265.53
System 432.43
Elapsed 149518.93


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