GENERAL INFO

Title: /SiMoW Si01Mo02W09O39-0H-iso-484
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114659
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo2O39SiW9
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(S)
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -8
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 0.66
System 0.04
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.55
System 0.03
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.43
System 0.01
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.20
System 0.03
Elapsed 1.27

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -367.3882 eV
Kinetic Energy 405.2800 eV
Coulomb (Steric+OrbInt) Energy -19.3965 eV
XC Energy -402.3172 eV
Solvation -76.6232 eV
Total Bonding Energy -460.4451 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000076000
Orthogonalized Fragments: 0.00045377696357
SCF: 0.00029795829581

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
0.19309891 0.97673336 -0.00000000 0.99563811

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.47257647 -3.89109644 0.00000000 14.03210848 -0.00000000 6.44046800

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.600910 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.317 41.511 226.863 317.690
Internal Energy (kcal.mol-1): 0.889 0.889 119.296 121.073
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 212.833 218.794
G (kJ.mol-1 // kcal.mol-1) -44313.4 // -10591.2

QTAIM

Geometry in the CP search

Atom x y z
W 0.126798 0.016447 3.520279
W 0.126798 0.016447 -3.520279
W -0.141561 3.560558 0.000000
W 2.467377 -1.818649 1.838982
W 2.572768 1.713907 -1.873841
W -2.437687 -2.079311 1.661127
W -2.437687 -2.079311 -1.661127
W 2.572768 1.713907 1.873841
W 2.467377 -1.818649 -1.838982
Si -0.073441 -0.056498 0.000000
Mo -2.567149 1.839430 -1.700295
Mo -2.567149 1.839430 1.700295
O 0.921272 -0.078162 1.336290
O -1.109141 -1.341500 0.000000
O 0.921272 -0.078162 -1.336290
O -0.945788 1.355287 0.000000
O -3.023382 0.095010 1.585535
O 3.017602 -1.564687 0.000000
O -3.023382 0.095010 -1.585535
O 3.065487 1.701541 0.000000
O 1.350817 -3.128521 -1.513251
O 1.137507 2.902738 1.306833
O -1.122552 -1.294734 -2.877560
O -1.123081 1.356797 2.938003
O -1.123081 1.356797 -2.938003
O -1.122552 -1.294734 2.877560
O 1.137507 2.902738 -1.306833
O 1.350817 -3.128521 1.513251
O 3.442353 0.103154 2.151804
O -3.456646 -2.217226 0.000000
O 3.442353 0.103154 -2.151804
O -3.436276 2.291703 0.000000
O 1.502636 1.394806 3.486915
O 1.550925 -1.295859 -3.522090
O -1.482352 3.539752 1.358832
O -1.795181 -3.713790 -1.684064
O -1.795181 -3.713790 1.684064
O -1.482352 3.539752 -1.358832
O 1.550925 -1.295859 3.522090
O 1.502636 1.394806 -3.486915
O -0.220442 0.001658 5.240886
O 3.870779 -2.657109 -2.511642
O -0.220442 0.001658 -5.240886
O 0.254049 5.276150 0.000000
O 3.870779 -2.657109 2.511642
O 3.724903 2.872028 -2.513911
O -3.741580 2.526695 -2.808247
O -3.812270 -2.236552 2.766519
O -3.812270 -2.236552 -2.766519
O -3.741580 2.526695 2.808247
O 3.724903 2.872028 2.513911

Total CPs

Type CP Number
3,-3 51
3,+1 38
3,+3 12
3,-1 76

CP type: (3,-3) Atom

CP # x y z rho
1 0.126798 0.016447 3.520279 0.4361414E+07
2 0.126798 0.016447 -3.520279 0.4361414E+07
3 -0.141561 3.560558 0.000000 0.4361415E+07
4 2.467377 -1.818649 1.838982 0.4361415E+07
5 2.572768 1.713907 -1.873841 0.4361415E+07
6 -2.437687 -2.079311 1.661127 0.4361415E+07
7 -2.437687 -2.079311 -1.661127 0.4361415E+07
8 2.572768 1.713907 1.873841 0.4361415E+07
9 2.467377 -1.818649 -1.838982 0.4361415E+07
10 -0.073441 -0.056498 0.000000 0.1943327E+04
11 -2.567149 1.839430 -1.700295 0.1240650E+06
12 -2.567149 1.839430 1.700295 0.1240650E+06
13 0.921272 -0.078162 1.336290 0.3186820E+03
14 -1.109141 -1.341500 0.000000 0.3186367E+03
15 0.921272 -0.078162 -1.336290 0.3186820E+03
16 -0.945788 1.355287 0.000000 0.3186785E+03
17 -3.023382 0.095010 1.585535 0.3191706E+03
18 3.017602 -1.564687 0.000000 0.3188167E+03
19 -3.023382 0.095010 -1.585535 0.3191706E+03
20 3.065487 1.701541 0.000000 0.3188445E+03
21 1.350817 -3.128521 -1.513251 0.3193146E+03
22 1.137507 2.902738 1.306833 0.3188729E+03
23 -1.122552 -1.294734 -2.877560 0.3188335E+03
24 -1.123081 1.356797 2.938003 0.3189280E+03
25 -1.123081 1.356797 -2.938003 0.3189280E+03
26 -1.122552 -1.294734 2.877560 0.3188335E+03
27 1.137507 2.902738 -1.306833 0.3188729E+03
28 1.350817 -3.128521 1.513251 0.3193146E+03
29 3.442353 0.103154 2.151804 0.3190182E+03
30 -3.456646 -2.217226 0.000000 0.3189023E+03
31 3.442353 0.103154 -2.151804 0.3190182E+03
32 -3.436276 2.291703 0.000000 0.3190419E+03
33 1.502636 1.394806 3.486915 0.3189218E+03
34 1.550925 -1.295859 -3.522090 0.3189225E+03
35 -1.482352 3.539752 1.358832 0.3189994E+03
36 -1.795181 -3.713790 -1.684064 0.3192436E+03
37 -1.795181 -3.713790 1.684064 0.3192436E+03
38 -1.482352 3.539752 -1.358832 0.3189994E+03
39 1.550925 -1.295859 3.522090 0.3189225E+03
40 1.502636 1.394806 -3.486915 0.3189218E+03
41 -0.220442 0.001658 5.240886 0.3192503E+03
42 3.870779 -2.657109 -2.511642 0.3191906E+03
43 -0.220442 0.001658 -5.240886 0.3192503E+03
44 0.254049 5.276150 0.000000 0.3192210E+03
45 3.870779 -2.657109 2.511642 0.3191906E+03
46 3.724903 2.872028 -2.513911 0.3192365E+03
47 -3.741580 2.526695 -2.808247 0.3193430E+03
48 -3.812270 -2.236552 2.766519 0.3191935E+03
49 -3.812270 -2.236552 -2.766519 0.3191935E+03
50 -3.741580 2.526695 2.808247 0.3193430E+03
51 3.724903 2.872028 2.513911 0.3192365E+03

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -1.751131 0.021312 -2.423018 0.1123609E-01 0.5449688E-01 0.2026674E-02 0.7127443E+00 -0.1286631E+01 0.1070124E-01 -0.7778268E-02 0.2922976E-02
54 -1.751131 0.021312 2.423018 0.1123609E-01 0.5449688E-01 0.2026674E-02 0.7127443E+00 -0.1286631E+01 0.1070124E-01 -0.7778268E-02 0.2922976E-02
56 2.176556 -0.164217 -1.729675 0.2471423E-01 0.9327078E-01 0.1145368E-01 0.1549218E+01 -0.3260441E+01 0.2156583E-01 -0.1981397E-01 0.1751865E-02
58 -2.184596 1.780524 0.000000 0.2553822E-01 0.9644559E-01 0.1302777E-01 0.1582396E+01 -0.4731289E+01 0.2243323E-01 -0.2075506E-01 0.1678170E-02
60 2.176556 -0.164217 1.729675 0.2471423E-01 0.9327078E-01 0.1145368E-01 0.1549218E+01 -0.3260441E+01 0.2156583E-01 -0.1981397E-01 0.1751865E-02
62 -0.225696 2.247954 -1.921796 0.6059815E-02 0.2560957E-01 0.6575496E-03 0.5419715E+00 -0.1898627E+01 0.4846581E-02 -0.3290769E-02 0.1555812E-02
63 -1.357644 2.323693 -0.772322 0.2655857E-01 0.1008885E+00 0.1276805E-01 0.1614777E+01 -0.2700559E+01 0.2360277E-01 -0.2198341E-01 0.1619356E-02
64 -1.357644 2.323693 0.772322 0.2655857E-01 0.1008885E+00 0.1276805E-01 0.1614777E+01 -0.2700559E+01 0.2360277E-01 -0.2198341E-01 0.1619356E-02
65 -0.225696 2.247954 1.921796 0.6059815E-02 0.2560957E-01 0.6575496E-03 0.5419715E+00 -0.1898627E+01 0.4846581E-02 -0.3290769E-02 0.1555812E-02
66 -0.529852 0.807335 -1.548992 0.8742944E-02 0.3445358E-01 0.9081765E-03 0.7421215E+00 -0.1401316E+01 0.6807627E-02 -0.5001860E-02 0.1805767E-02
68 -0.529852 0.807335 1.548992 0.8742944E-02 0.3445358E-01 0.9081765E-03 0.7421215E+00 -0.1401316E+01 0.6807627E-02 -0.5001860E-02 0.1805767E-02
69 -0.570590 -0.841100 -1.488771 0.9815699E-02 0.4024483E-01 0.1258874E-02 0.7704985E+00 -0.1418828E+01 0.7999496E-02 -0.5937785E-02 0.2061712E-02
70 -0.570590 -0.841100 1.488771 0.9815699E-02 0.4024483E-01 0.1258874E-02 0.7704985E+00 -0.1418828E+01 0.7999496E-02 -0.5937785E-02 0.2061712E-02
71 1.701497 0.732827 -0.000000 0.6997278E-02 0.2720471E-01 0.5537790E-03 0.6484117E+00 -0.1378320E+01 0.5269113E-02 -0.3737047E-02 0.1532066E-02
72 0.522947 1.489598 0.849461 0.8443624E-02 0.3384795E-01 0.8733460E-03 0.7127911E+00 -0.1398114E+01 0.6646596E-02 -0.4831205E-02 0.1815391E-02
73 0.522947 1.489598 -0.849461 0.8443624E-02 0.3384795E-01 0.8733460E-03 0.7127911E+00 -0.1398114E+01 0.6646596E-02 -0.4831205E-02 0.1815391E-02
78 1.339051 0.738333 2.284437 0.2575956E-01 0.9398537E-01 0.1131772E-01 0.1647341E+01 -0.2856097E+01 0.2211531E-01 -0.2073428E-01 0.1381031E-02
79 0.185984 1.962618 -2.207119 0.6195846E-02 0.2588412E-01 0.7591607E-03 0.5564347E+00 -0.2770560E+01 0.4914137E-02 -0.3357245E-02 0.1556892E-02
80 0.185984 1.962618 2.207119 0.6195846E-02 0.2588412E-01 0.7591607E-03 0.5564347E+00 -0.2770560E+01 0.4914137E-02 -0.3357245E-02 0.1556892E-02
84 1.650163 -0.749473 0.000000 0.9000717E-02 0.3728867E-01 0.1030420E-02 0.7197219E+00 -0.1369388E+01 0.7333007E-02 -0.5343846E-02 0.1989161E-02
86 2.987625 0.062808 0.224493 0.5394147E-02 0.2211617E-01 0.5640798E-03 0.5169412E+00 -0.3063355E+01 0.4162393E-02 -0.2795744E-02 0.1366649E-02
89 2.987625 0.062808 -0.224493 0.5394147E-02 0.2211617E-01 0.5640798E-03 0.5169412E+00 -0.3063355E+01 0.4162393E-02 -0.2795744E-02 0.1366649E-02
92 -2.656382 -0.303980 0.000000 0.5458095E-02 0.2250765E-01 0.3411084E-03 0.5180260E+00 -0.1097057E+01 0.4237089E-02 -0.2847266E-02 0.1389823E-02
97 -1.998704 2.870369 -0.000000 0.1231797E-01 0.5568316E-01 0.1699104E-02 0.8130572E+00 -0.1080123E+01 0.1116693E-01 -0.8413062E-02 0.2753863E-02
99 -0.247392 -2.595458 -1.887660 0.3548073E-02 0.1399461E-01 0.1713854E-03 0.4064183E+00 -0.1545299E+01 0.2569421E-02 -0.1640189E-02 0.9292313E-03
100 -0.270788 -2.506104 -1.232399 0.3202980E-02 0.1264186E-01 0.1186866E-03 0.3793667E+00 -0.1229513E+01 0.2306806E-02 -0.1453147E-02 0.8536592E-03
101 -0.270788 -2.506104 1.232399 0.3202980E-02 0.1264186E-01 0.1186866E-03 0.3793667E+00 -0.1229513E+01 0.2306806E-02 -0.1453147E-02 0.8536592E-03
102 -0.247392 -2.595458 1.887660 0.3548073E-02 0.1399461E-01 0.1713854E-03 0.4064183E+00 -0.1545299E+01 0.2569421E-02 -0.1640189E-02 0.9292313E-03
104 2.011438 0.018296 -2.800072 0.1227920E-01 0.5604748E-01 0.1704807E-02 0.8035392E+00 -0.1062759E+01 0.1121776E-01 -0.8423652E-02 0.2794109E-02
105 2.011438 0.018296 2.800072 0.1227920E-01 0.5604748E-01 0.1704807E-02 0.8035392E+00 -0.1062759E+01 0.1121776E-01 -0.8423652E-02 0.2794109E-02
108 -1.732069 0.039445 0.708989 0.9494880E-02 0.3821909E-01 0.1158867E-02 0.7676242E+00 -0.1440959E+01 0.7592260E-02 -0.5629749E-02 0.1962512E-02
112 -1.732069 0.039445 -0.708989 0.9494880E-02 0.3821909E-01 0.1158867E-02 0.7676242E+00 -0.1440959E+01 0.7592260E-02 -0.5629749E-02 0.1962512E-02
114 1.308842 -0.768609 -2.335022 0.2943169E-01 0.1139868E+00 0.1779803E-01 0.1696097E+01 -0.3864406E+01 0.2705333E-01 -0.2560995E-01 0.1443373E-02
115 1.308842 -0.768609 2.335022 0.2943169E-01 0.1139868E+00 0.1779803E-01 0.1696097E+01 -0.3864406E+01 0.2705333E-01 -0.2560995E-01 0.1443373E-02
120 1.339051 0.738333 -2.284437 0.2575956E-01 0.9398537E-01 0.1131772E-01 0.1647341E+01 -0.2856097E+01 0.2211531E-01 -0.2073428E-01 0.1381031E-02
136 -2.249937 -1.802372 -0.000000 0.3403156E-01 0.1396483E+00 0.2702106E-01 0.1763521E+01 -0.4583240E+01 0.3353608E-01 -0.3216008E-01 0.1375994E-02
150 1.766233 2.475310 -0.000000 0.1239786E-01 0.6204337E-01 0.2558169E-02 0.7376133E+00 -0.1241807E+01 0.1224740E-01 -0.8983948E-02 0.3263447E-02
157 1.659237 -2.801112 -0.000000 0.7235815E-02 0.3224665E-01 0.1075076E-02 0.5784613E+00 -0.1967440E+01 0.6151668E-02 -0.4241674E-02 0.1909994E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -2.363265 0.040559 0.000000 0.5276717E-02 0.2206242E-01 0.2336744E-03 0.4995354E+00 -0.5509931E+00 0.4136277E-02 -0.2756949E-02 0.1379329E-02
67 -1.943855 2.778728 -0.000000 0.1230337E-01 0.5495643E-01 0.1420400E-02 0.8221825E+00 -0.8968322E+00 0.1104208E-01 -0.8345054E-02 0.2697027E-02
76 1.133501 1.465305 -0.000000 0.4519853E-02 0.1786403E-01 0.1136189E-03 0.4766223E+00 -0.1375225E+00 0.3332104E-02 -0.2198202E-02 0.1133902E-02
82 0.019821 1.578714 1.613455 0.4938613E-02 0.2050022E-01 0.1791286E-03 0.4814261E+00 -0.2938651E+00 0.3827925E-02 -0.2530796E-02 0.1297129E-02
83 0.019821 1.578714 -1.613455 0.4938613E-02 0.2050022E-01 0.1791286E-03 0.4814261E+00 -0.2938651E+00 0.3827925E-02 -0.2530796E-02 0.1297129E-02
109 -1.148047 0.021761 1.545795 0.5153565E-02 0.2041743E-01 0.1461211E-03 0.5189493E+00 -0.2497052E+00 0.3844389E-02 -0.2584421E-02 0.1259969E-02
110 -1.148047 0.021761 -1.545795 0.5153565E-02 0.2041743E-01 0.1461211E-03 0.5189493E+00 -0.2497052E+00 0.3844389E-02 -0.2584421E-02 0.1259969E-02
125 2.302249 0.071338 0.000000 0.4342477E-02 0.1812685E-01 0.1415931E-03 0.4393933E+00 -0.2533636E+00 0.3353009E-02 -0.2174305E-02 0.1178703E-02
128 1.968162 0.014494 -2.734614 0.1227335E-01 0.5559027E-01 0.1498717E-02 0.8095051E+00 -0.9246028E+00 0.1114007E-01 -0.8382573E-02 0.2757497E-02
131 1.968162 0.014494 2.734614 0.1227335E-01 0.5559027E-01 0.1498717E-02 0.8095051E+00 -0.9246028E+00 0.1114007E-01 -0.8382573E-02 0.2757497E-02
141 -0.231260 -2.333520 -1.398764 0.3180813E-02 0.1261745E-01 0.1054675E-03 0.3757263E+00 -0.7461632E+00 0.2300439E-02 -0.1446514E-02 0.8539250E-03
142 -0.231260 -2.333520 1.398764 0.3180813E-02 0.1261745E-01 0.1054675E-03 0.3757263E+00 -0.7461632E+00 0.2300439E-02 -0.1446514E-02 0.8539250E-03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.800536 1.576272 -2.340662 0.1252181E+00 0.5179176E+00 0.8432391E+00 0.4169951E+01 0.8831325E-02 0.1763067E+00 -0.2231341E+00 -0.4682733E-01
57 -1.727354 1.576384 -0.834715 0.4621044E-01 0.1786968E+00 0.8128742E-01 0.2294721E+01 0.1585790E-01 0.4686861E-01 -0.4906301E-01 -0.2194401E-02
59 -1.727354 1.576384 0.834715 0.4621044E-01 0.1786968E+00 0.8128742E-01 0.2294721E+01 0.1585790E-01 0.4686861E-01 -0.4906301E-01 -0.2194401E-02
61 -1.800536 1.576272 2.340662 0.1252181E+00 0.5179176E+00 0.8432391E+00 0.4169951E+01 0.8831325E-02 0.1763067E+00 -0.2231341E+00 -0.4682733E-01
74 -0.536174 2.410997 0.000000 0.5401485E-01 0.2085809E+00 0.1153829E+00 0.2549924E+01 0.9382497E-02 0.5692454E-01 -0.6170386E-01 -0.4779321E-02
75 0.070868 4.485728 -0.000000 0.2290549E+00 0.8622095E+00 0.2870923E+01 0.6853298E+01 0.6476295E-03 0.3899090E+00 -0.5642656E+00 -0.1743566E+00
77 0.859267 0.744788 3.483323 0.1413281E+00 0.5564228E+00 0.1052938E+01 0.4748858E+01 0.4594649E-01 0.2028360E+00 -0.2665663E+00 -0.6373029E-01
81 1.993555 1.534490 2.718172 0.1363315E+00 0.5346690E+00 0.9724061E+00 0.4654309E+01 0.3282900E-01 0.1927996E+00 -0.2519320E+00 -0.5913237E-01
85 2.965324 -0.802486 1.996228 0.8030275E-01 0.3224657E+00 0.3045207E+00 0.3194089E+01 0.5248558E-02 0.9666030E-01 -0.1127042E+00 -0.1604386E-01
87 2.965324 -0.802486 -1.996228 0.8030275E-01 0.3224657E+00 0.3045207E+00 0.3194089E+01 0.5248558E-02 0.9666030E-01 -0.1127042E+00 -0.1604386E-01
88 2.988850 0.065077 -0.000000 0.5424453E-02 0.2177933E-01 0.6590988E-03 0.5298609E+00 0.3498382E+01 0.4110723E-02 -0.2776613E-02 0.1334110E-02
90 -2.793521 0.907242 1.635271 0.1869265E+00 0.7579347E+00 0.1954637E+01 0.5556050E+01 0.2877525E-01 0.3017859E+00 -0.4140882E+00 -0.1123022E+00
91 -3.007045 2.072143 -0.795880 0.1291188E+00 0.4982061E+00 0.8421723E+00 0.4562330E+01 0.5239304E-01 0.1777419E+00 -0.2309322E+00 -0.5319035E-01
93 -3.007045 2.072143 0.795880 0.1291188E+00 0.4982061E+00 0.8421723E+00 0.4562330E+01 0.5239304E-01 0.1777419E+00 -0.2309322E+00 -0.5319035E-01
94 -3.193384 2.207370 -2.290343 0.2171768E+00 0.8051677E+00 0.2519582E+01 0.6715566E+01 0.8456153E-02 0.3594928E+00 -0.5176937E+00 -0.1582009E+00
95 -1.985045 2.719687 -1.508680 0.1053386E+00 0.4164406E+00 0.5455944E+00 0.3887817E+01 0.2587225E-01 0.1368670E+00 -0.1696238E+00 -0.3275683E-01
96 -1.985045 2.719687 1.508680 0.1053386E+00 0.4164406E+00 0.5455944E+00 0.3887817E+01 0.2587225E-01 0.1368670E+00 -0.1696238E+00 -0.3275683E-01
98 -0.217438 -3.375564 1.595701 0.5063285E-02 0.1956733E-01 0.7051947E-03 0.5257779E+00 0.1790424E+00 0.3689890E-02 -0.2487949E-02 0.1201941E-02
103 -0.217438 -3.375564 -1.595701 0.5063285E-02 0.1956733E-01 0.7051947E-03 0.5257779E+00 0.1790424E+00 0.3689890E-02 -0.2487949E-02 0.1201941E-02
106 -2.730829 -0.936841 1.616593 0.6454062E-01 0.2654676E+00 0.1930200E+00 0.2695609E+01 0.6837361E-02 0.7406112E-01 -0.8175536E-01 -0.7694233E-02
107 -2.793521 0.907242 -1.635271 0.1869265E+00 0.7579347E+00 0.1954637E+01 0.5556050E+01 0.2877525E-01 0.3017859E+00 -0.4140882E+00 -0.1123022E+00
111 -1.736726 -1.651274 2.295657 0.1336570E+00 0.5624503E+00 0.1005456E+01 0.4280703E+01 0.1072706E-01 0.1940618E+00 -0.2475111E+00 -0.5344925E-01
113 -0.059120 0.008139 -4.448662 0.2322380E+00 0.8774194E+00 0.2964032E+01 0.6891196E+01 0.2141171E-02 0.3981728E+00 -0.5769907E+00 -0.1788179E+00
116 0.884808 -0.678846 3.501833 0.1455070E+00 0.5776364E+00 0.1128589E+01 0.4802105E+01 0.6439333E-01 0.2118507E+00 -0.2792922E+00 -0.6744157E-01
117 0.884808 -0.678846 -3.501833 0.1455070E+00 0.5776364E+00 0.1128589E+01 0.4802105E+01 0.6439333E-01 0.2118507E+00 -0.2792922E+00 -0.6744157E-01
118 0.517351 -0.030492 -2.381301 0.5746685E-01 0.2199091E+00 0.1315305E+00 0.2681630E+01 0.8752149E-02 0.6122298E-01 -0.6746868E-01 -0.6245694E-02
119 0.517351 -0.030492 2.381301 0.5746685E-01 0.2199091E+00 0.1315305E+00 0.2681630E+01 0.8752149E-02 0.6122298E-01 -0.6746868E-01 -0.6245694E-02
121 0.334737 -0.066962 -0.552551 0.1348392E+00 0.6906492E+00 0.1481716E+01 0.3537658E+01 0.4669475E-02 0.2169116E+00 -0.2611608E+00 -0.4424926E-01
122 0.334737 -0.066962 0.552551 0.1348392E+00 0.6906492E+00 0.1481716E+01 0.3537658E+01 0.4669475E-02 0.2169116E+00 -0.2611608E+00 -0.4424926E-01
123 1.975078 -1.526909 -2.720089 0.1287941E+00 0.4949424E+00 0.8489288E+00 0.4573184E+01 0.2926391E-01 0.1768013E+00 -0.2298671E+00 -0.5306574E-01
124 1.665098 -0.929344 -1.561571 0.5019580E-01 0.1871224E+00 0.9376165E-01 0.2515357E+01 0.1231725E-01 0.5079873E-01 -0.5481684E-01 -0.4018117E-02
126 1.665098 -0.929344 1.561571 0.5019580E-01 0.1871224E+00 0.9376165E-01 0.2515357E+01 0.1231725E-01 0.5079873E-01 -0.5481684E-01 -0.4018117E-02
127 1.975078 -1.526909 2.720089 0.1287941E+00 0.4949424E+00 0.8489288E+00 0.4573184E+01 0.2926391E-01 0.1768013E+00 -0.2298671E+00 -0.5306574E-01
129 1.805322 2.335082 -1.560619 0.1375929E+00 0.5830008E+00 0.1063548E+01 0.4334483E+01 0.7899354E-02 0.2024588E+00 -0.2591673E+00 -0.5670856E-01
130 1.805322 2.335082 1.560619 0.1375929E+00 0.5830008E+00 0.1063548E+01 0.4334483E+01 0.7899354E-02 0.2024588E+00 -0.2591673E+00 -0.5670856E-01
132 3.194873 2.338664 2.220152 0.2330551E+00 0.8536397E+00 0.2916837E+01 0.7124750E+01 0.7827621E-02 0.3956887E+00 -0.5779674E+00 -0.1822787E+00
133 1.718028 0.801844 -1.583157 0.3881940E-01 0.1425934E+00 0.4878824E-01 0.2150775E+01 0.3852734E-01 0.3654417E-01 -0.3743998E-01 -0.8958144E-03
134 1.718028 0.801844 1.583157 0.3881940E-01 0.1425934E+00 0.4878824E-01 0.2150775E+01 0.3852734E-01 0.3654417E-01 -0.3743998E-01 -0.8958144E-03
135 -2.730829 -0.936841 -1.616593 0.6454062E-01 0.2654676E+00 0.1930200E+00 0.2695609E+01 0.6837361E-02 0.7406112E-01 -0.8175536E-01 -0.7694233E-02
137 -1.736726 -1.651274 -2.295657 0.1336570E+00 0.5624503E+00 0.1005456E+01 0.4280703E+01 0.1072706E-01 0.1940618E+00 -0.2475111E+00 -0.5344925E-01
138 -1.739914 -1.673794 -0.810788 0.6737851E-01 0.2609868E+00 0.1952472E+00 0.2945757E+01 0.2747501E-01 0.7553129E-01 -0.8581588E-01 -0.1028459E-01
139 -1.739914 -1.673794 0.810788 0.6737851E-01 0.2609868E+00 0.1952472E+00 0.2945757E+01 0.2747501E-01 0.7553129E-01 -0.8581588E-01 -0.1028459E-01
140 0.037665 2.065534 -2.103695 0.6234367E-02 0.2524498E-01 0.9141533E-03 0.5764461E+00 0.2098425E+01 0.4813845E-02 -0.3316446E-02 0.1497400E-02
143 3.024414 0.843466 -2.016478 0.1814883E+00 0.7090263E+00 0.1797671E+01 0.5654121E+01 0.5097274E-01 0.2852094E+00 -0.3931623E+00 -0.1079528E+00
144 3.024414 0.843466 2.016478 0.1814883E+00 0.7090263E+00 0.1797671E+01 0.5654121E+01 0.5097274E-01 0.2852094E+00 -0.3931623E+00 -0.1079528E+00
145 2.818138 1.706092 -0.873824 0.1407257E+00 0.5892876E+00 0.1111479E+01 0.4452204E+01 0.1489213E-01 0.2075325E+00 -0.2677430E+00 -0.6021056E-01
146 2.818138 1.706092 0.873824 0.1407257E+00 0.5892876E+00 0.1111479E+01 0.4452204E+01 0.1489213E-01 0.2075325E+00 -0.2677430E+00 -0.6021056E-01
147 -0.540876 0.720980 -3.194433 0.1468131E+00 0.6133858E+00 0.1209422E+01 0.4590083E+01 0.1589080E-01 0.2195431E+00 -0.2857398E+00 -0.6619667E-01
148 -0.432135 0.527079 -0.000000 0.1370004E+00 0.7107343E+00 0.1549378E+01 0.3530006E+01 0.9009659E-02 0.2229930E+00 -0.2683025E+00 -0.4530948E-01
149 -0.540876 0.720980 3.194433 0.1468131E+00 0.6133858E+00 0.1209422E+01 0.4590083E+01 0.1589080E-01 0.2195431E+00 -0.2857398E+00 -0.6619667E-01
151 1.993555 1.534490 -2.718172 0.1363315E+00 0.5346690E+00 0.9724061E+00 0.4654309E+01 0.3282900E-01 0.1927996E+00 -0.2519320E+00 -0.5913237E-01
152 -0.856027 3.532197 -0.721864 0.1568746E+00 0.6120405E+00 0.1314738E+01 0.5137526E+01 0.4987175E-01 0.2330223E+00 -0.3130345E+00 -0.8001220E-01
153 -0.856027 3.532197 0.721864 0.1568746E+00 0.6120405E+00 0.1314738E+01 0.5137526E+01 0.4987175E-01 0.2330223E+00 -0.3130345E+00 -0.8001220E-01
154 -2.090363 -2.961436 -1.673422 0.2314506E+00 0.8804876E+00 0.2955728E+01 0.6828423E+01 0.1013127E-01 0.3972622E+00 -0.5744024E+00 -0.1771403E+00
155 -2.090363 -2.961436 1.673422 0.2314506E+00 0.8804876E+00 0.2955728E+01 0.6828423E+01 0.1013127E-01 0.3972622E+00 -0.5744024E+00 -0.1771403E+00
156 0.037665 2.065534 2.103695 0.6234367E-02 0.2524498E-01 0.9141533E-03 0.5764461E+00 0.2098425E+01 0.4813845E-02 -0.3316446E-02 0.1497400E-02
158 2.744512 -1.683236 -0.857406 0.1415762E+00 0.5817665E+00 0.1110370E+01 0.4555277E+01 0.7373139E-02 0.2073822E+00 -0.2693228E+00 -0.6194060E-01
159 2.744512 -1.683236 0.857406 0.1415762E+00 0.5817665E+00 0.1110370E+01 0.4555277E+01 0.7373139E-02 0.2073822E+00 -0.2693228E+00 -0.6194060E-01
160 3.224750 -2.269743 -2.202811 0.2251401E+00 0.8376271E+00 0.2743140E+01 0.6854630E+01 0.2072081E-01 0.3788388E+00 -0.5482709E+00 -0.1694321E+00
161 3.224750 -2.269743 2.202811 0.2251401E+00 0.8376271E+00 0.2743140E+01 0.6854630E+01 0.2072081E-01 0.3788388E+00 -0.5482709E+00 -0.1694321E+00
162 -0.538471 -0.674323 -3.164422 0.1460713E+00 0.6205622E+00 0.1218953E+01 0.4498861E+01 0.1626524E-01 0.2197530E+00 -0.2843654E+00 -0.6461245E-01
163 -0.538471 -0.674323 3.164422 0.1460713E+00 0.6205622E+00 0.1218953E+01 0.4498861E+01 0.1626524E-01 0.2197530E+00 -0.2843654E+00 -0.6461245E-01
164 -0.059120 0.008139 4.448662 0.2322380E+00 0.8774194E+00 0.2964032E+01 0.6891196E+01 0.2141171E-02 0.3981728E+00 -0.5769907E+00 -0.1788179E+00
165 3.194873 2.338664 -2.220152 0.2330551E+00 0.8536397E+00 0.2916837E+01 0.7124750E+01 0.7827621E-02 0.3956887E+00 -0.5779674E+00 -0.1822787E+00
166 0.539172 3.196996 -0.686701 0.1392698E+00 0.5835845E+00 0.1088157E+01 0.4418461E+01 0.1276151E-01 0.2047035E+00 -0.2635108E+00 -0.5880735E-01
167 0.539172 3.196996 0.686701 0.1392698E+00 0.5835845E+00 0.1088157E+01 0.4418461E+01 0.1276151E-01 0.2047035E+00 -0.2635108E+00 -0.5880735E-01
168 -2.962785 -2.144246 -0.770825 0.1402570E+00 0.5329806E+00 0.1015043E+01 0.4895262E+01 0.5174068E-01 0.1975418E+00 -0.2618383E+00 -0.6429660E-01
169 -2.962785 -2.144246 0.770825 0.1402570E+00 0.5329806E+00 0.1015043E+01 0.4895262E+01 0.5174068E-01 0.1975418E+00 -0.2618383E+00 -0.6429660E-01
170 0.859267 0.744788 -3.483323 0.1413281E+00 0.5564228E+00 0.1052938E+01 0.4748858E+01 0.4594649E-01 0.2028360E+00 -0.2665663E+00 -0.6373029E-01
171 1.863553 -2.525459 1.663970 0.2347642E+00 0.9043114E+00 0.3083959E+01 0.6807926E+01 0.1220591E-01 0.4072388E+00 -0.5883997E+00 -0.1811609E+00
172 1.863553 -2.525459 -1.663970 0.2347642E+00 0.9043114E+00 0.3083959E+01 0.6807926E+01 0.1220591E-01 0.4072388E+00 -0.5883997E+00 -0.1811609E+00
173 1.430182 -3.047322 0.000000 0.7508912E-02 0.3072214E-01 0.1596234E-02 0.6458377E+00 0.6241124E+00 0.5947087E-02 -0.4213638E-02 0.1733449E-02
174 -3.180332 -2.161456 -2.255612 0.2233356E+00 0.8437803E+00 0.2728174E+01 0.6713986E+01 0.2499894E-01 0.3766771E+00 -0.5424091E+00 -0.1657320E+00
175 -3.180332 -2.161456 2.255612 0.2233356E+00 0.8437803E+00 0.2728174E+01 0.6713986E+01 0.2499894E-01 0.3766771E+00 -0.5424091E+00 -0.1657320E+00
176 -0.504756 -0.585944 0.000000 0.1392890E+00 0.7333018E+00 0.1632060E+01 0.3517157E+01 0.3451801E-01 0.2296810E+00 -0.2760366E+00 -0.4635560E-01
177 -3.193384 2.207370 2.290343 0.2171768E+00 0.8051677E+00 0.2519582E+01 0.6715566E+01 0.8456153E-02 0.3594928E+00 -0.5176937E+00 -0.1582009E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 119 1 13 2.325930 2.326597 27
2 149 1 24 1.922962 1.923422 23
3 163 1 26 1.921759 1.922096 23
4 77 1 33 1.947799 1.948295 23
5 116 1 39 1.936565 1.937064 23
6 164 1 41 1.755358 1.755369 21
7 122 2 13 1.666011 1.666028 21
8 176 2 14 1.650425 1.650472 22
9 121 2 15 1.666011 1.666027 21
10 148 2 16 1.659556 1.659562 21
11 118 3 15 2.325930 2.326598 27
12 162 3 23 1.921759 1.922097 23
13 147 3 25 1.922962 1.923424 23
14 117 3 34 1.936565 1.937108 25
15 170 3 40 1.947799 1.948297 23
16 113 3 43 1.755358 1.755369 21
17 74 4 16 2.347339 2.348091 27
18 167 4 22 1.943336 1.943698 23
19 166 4 27 1.943336 1.943699 23
20 153 4 35 1.909078 1.909463 23
21 152 4 38 1.909078 1.909464 23
22 75 4 44 1.760615 1.760628 23
23 126 5 13 2.381687 2.382371 27
24 159 5 18 1.936259 1.936632 23
25 171 5 28 1.751734 1.751760 22
26 85 5 29 2.177559 2.177995 25
27 127 5 39 1.986466 1.986974 23
28 161 5 45 1.767774 1.767790 23
29 133 6 15 2.495579 2.496129 29
30 145 6 20 1.937577 1.937965 23
31 129 6 27 1.948022 1.948428 23
32 143 6 31 1.851477 1.851861 23
33 151 6 40 1.961890 1.962364 23
34 165 6 46 1.754523 1.754534 21
35 57 7 16 2.398793 2.399322 27
36 107 7 19 1.806742 1.807216 23
37 55 7 25 1.962189 1.962643 24
38 91 7 32 1.962381 1.962991 26
39 95 7 38 2.045599 2.046311 24
40 94 7 47 1.754759 1.754787 22
41 139 8 14 2.251387 2.252311 30
42 106 8 17 2.253092 2.253452 26
43 111 8 26 1.955723 1.956095 23
44 169 8 30 1.953623 1.954137 23
45 155 8 37 1.756377 1.756390 24
46 175 8 48 1.770902 1.770925 22
47 138 9 14 2.251387 2.252309 29
48 135 9 19 2.253092 2.253452 26
49 137 9 23 1.955723 1.956125 25
50 168 9 30 1.953623 1.954138 23
51 154 9 36 1.756377 1.756390 22
52 174 9 49 1.770902 1.770927 24
53 59 10 16 2.398793 2.399320 27
54 90 10 17 1.806742 1.807220 24
55 61 10 24 1.962189 1.962644 26
56 93 10 32 1.962381 1.962988 24
57 96 10 35 2.045599 2.046314 27
58 177 10 50 1.754759 1.754785 23
59 134 11 13 2.495579 2.496128 29
60 146 11 20 1.937577 1.937964 23
61 130 11 22 1.948022 1.948426 23
62 144 11 29 1.851477 1.851861 23
63 81 11 33 1.961890 1.962363 23
64 132 11 51 1.754523 1.754533 23
65 124 12 15 2.381687 2.382372 27
66 158 12 18 1.936259 1.936678 29
67 172 12 21 1.751734 1.751763 24
68 87 12 31 2.177559 2.177996 25
69 123 12 34 1.986466 1.986977 25
70 160 12 42 1.767774 1.767791 22
71 88 18 20 3.266579 3.268911 35
72 173 21 28 3.026502 3.038494 33
73 103 21 36 3.204531 3.207200 35
74 156 22 24 3.187618 3.191932 35
75 140 25 27 3.187618 3.191932 35
76 98 28 37 3.204531 3.207200 35

Timing

Factor
Cpu 29520.03
System 1040.72
Elapsed 31169.50


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