GENERAL INFO

Title: /AsMoW As01Mo05W07O40-2H-iso-281623680
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115719
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsMo5O40W7
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: -1
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 0.54
System 0.04
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.02
System 0.03
Elapsed 1.36

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.07
System 0.05
Elapsed 1.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 0.95

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.06
Elapsed 2.85

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -394.8099 eV
Kinetic Energy 407.2319 eV
Coulomb (Steric+OrbInt) Energy -101.2085 eV
XC Energy -357.4544 eV
Solvation -2.0711 eV
Total Bonding Energy -448.3121 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000078336
Orthogonalized Fragments: 0.00043889231900
SCF: 0.00027151464028

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
0.90379853 0.18207348 -2.58514844 2.74463021

Quadrupole moment

XX YY ZZ XY XZ YZ
9.88209012 -66.90756084 8.89133588 29.97909152 -23.16019034 -39.86118164

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.227403 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.306 41.489 227.701 318.496
Internal Energy (kcal.mol-1): 0.889 0.889 134.907 136.685
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 223.635 229.597
G (kJ.mol-1 // kcal.mol-1) -43078.5 // -10296

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.072281 -2.521602 2.602175
Mo 0.137458 2.551040 -2.595621
Mo 2.550174 -2.520809 0.131936
Mo 2.542975 2.568990 -0.079859
Mo 2.557997 0.141164 -2.574542
W -0.087738 -2.570673 -2.535167
W -0.119635 2.551428 2.568769
W -2.513109 2.515121 0.086426
W -2.537123 -2.569458 -0.097878
W -2.525389 -0.152968 -2.566344
W -2.585797 0.112513 2.557406
W 2.557217 -0.092215 2.574133
O 0.990623 -0.960815 0.973853
O -0.963362 -0.992418 -0.975402
O 0.981235 0.989109 -0.993568
O -0.990440 0.984631 0.944381
O -2.975892 -1.165852 1.169873
O 2.990656 -1.167761 -1.088127
O -2.968660 1.137925 -1.116590
O 2.995807 1.173401 1.167635
O 1.164132 -1.157682 -2.959928
O 1.146588 1.170146 2.999303
O -1.145767 1.138971 -2.970126
O -1.176894 -1.152226 3.044048
O -1.169319 2.988046 -1.116894
O -1.128268 -2.995001 1.163453
O 1.119639 3.013212 1.151949
O 1.166745 -3.002889 -1.113232
O 3.413016 -1.487466 1.529153
O -3.391360 -1.520682 -1.500445
O 3.399505 1.517925 -1.522386
O -3.400689 1.512661 1.486915
O 1.517696 -1.494237 3.419006
O 1.533046 1.521731 -3.466632
O -1.524332 1.501243 3.402747
O -1.494185 -1.534659 -3.417975
O -1.496146 -3.419641 -1.504505
O -1.547322 3.376939 1.498405
O 1.556136 -3.351062 1.494016
O 1.501467 3.406080 -1.543493
O -0.194558 -3.745619 3.758515
O 0.259072 -3.770498 -3.712988
O -0.237339 3.742455 -3.756351
O 0.171752 3.760370 3.750686
O 3.875644 -3.761937 -0.258931
O 3.721006 3.767679 0.215937
O -3.812965 3.783644 -0.233518
O -3.725687 -3.765795 0.224505
O -3.733118 0.190202 -3.736409
O -3.797562 -0.186581 3.733752
O 3.751939 0.225589 3.765551
O 3.770927 -0.234090 -3.713300
As 0.018201 0.007275 -0.023262
H -4.116401 4.087154 -1.117265
H 3.896122 -4.613808 0.236509

Total CPs

Type CP Number
3,-3 55
3,+3 10
3,+1 37
3,-1 81

CP type: (3,-3) Atom

CP # x y z rho
1 0.072281 -2.521602 2.602175 0.1240647E+06
2 0.137458 2.551040 -2.595621 0.1240647E+06
3 2.550174 -2.520809 0.131936 0.1240648E+06
4 2.542975 2.568990 -0.079859 0.1240647E+06
5 2.557997 0.141164 -2.574542 0.1240647E+06
6 -0.087738 -2.570673 -2.535167 0.4361413E+07
7 -0.119635 2.551428 2.568769 0.4361414E+07
8 -2.513109 2.515121 0.086426 0.4361413E+07
9 -2.537123 -2.569458 -0.097878 0.4361414E+07
10 -2.525389 -0.152968 -2.566344 0.4361414E+07
11 -2.585797 0.112513 2.557406 0.4361414E+07
12 2.557217 -0.092215 2.574133 0.4361413E+07
13 0.990623 -0.960815 0.973853 0.3190520E+03
14 -0.963362 -0.992418 -0.975402 0.3190133E+03
15 0.981235 0.989109 -0.993568 0.3190449E+03
16 -0.990440 0.984631 0.944381 0.3190121E+03
17 -2.975892 -1.165852 1.169873 0.3188796E+03
18 2.990656 -1.167761 -1.088127 0.3191048E+03
19 -2.968660 1.137925 -1.116590 0.3189314E+03
20 2.995807 1.173401 1.167635 0.3189588E+03
21 1.164132 -1.157682 -2.959928 0.3189541E+03
22 1.146588 1.170146 2.999303 0.3188809E+03
23 -1.145767 1.138971 -2.970126 0.3189478E+03
24 -1.176894 -1.152226 3.044048 0.3189642E+03
25 -1.169319 2.988046 -1.116894 0.3189991E+03
26 -1.128268 -2.995001 1.163453 0.3189543E+03
27 1.119639 3.013212 1.151949 0.3189545E+03
28 1.166745 -3.002889 -1.113232 0.3189882E+03
29 3.413016 -1.487466 1.529153 0.3190902E+03
30 -3.391360 -1.520682 -1.500445 0.3189988E+03
31 3.399505 1.517925 -1.522386 0.3191559E+03
32 -3.400689 1.512661 1.486915 0.3190184E+03
33 1.517696 -1.494237 3.419006 0.3190702E+03
34 1.533046 1.521731 -3.466632 0.3191501E+03
35 -1.524332 1.501243 3.402747 0.3189915E+03
36 -1.494185 -1.534659 -3.417975 0.3190003E+03
37 -1.496146 -3.419641 -1.504505 0.3189990E+03
38 -1.547322 3.376939 1.498405 0.3190228E+03
39 1.556136 -3.351062 1.494016 0.3191864E+03
40 1.501467 3.406080 -1.543493 0.3191571E+03
41 -0.194558 -3.745619 3.758515 0.3196159E+03
42 0.259072 -3.770498 -3.712988 0.3194573E+03
43 -0.237339 3.742455 -3.756351 0.3196178E+03
44 0.171752 3.760370 3.750686 0.3194592E+03
45 3.875644 -3.761937 -0.258931 0.3188411E+03
46 3.721006 3.767679 0.215937 0.3196055E+03
47 -3.812965 3.783644 -0.233518 0.3186821E+03
48 -3.725687 -3.765795 0.224505 0.3194490E+03
49 -3.733118 0.190202 -3.736409 0.3194585E+03
50 -3.797562 -0.186581 3.733752 0.3194622E+03
51 3.751939 0.225589 3.765551 0.3194589E+03
52 3.770927 -0.234090 -3.713300 0.3196172E+03
53 0.018201 0.007275 -0.023262 0.4276079E+05
54 -4.116401 4.087154 -1.117265 0.4390886E+00
55 3.896122 -4.613808 0.236509 0.4416951E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -2.309305 -0.050761 -0.016217 0.4831031E-02 0.2012374E-01 0.1952749E-03 0.4727563E+00 -0.3209550E+00 0.3750358E-02 -0.2469781E-02 0.1280577E-02
64 -0.026399 0.003786 2.313832 0.4452806E-02 0.1793086E-01 0.1506525E-03 0.4631644E+00 -0.2720711E+00 0.3334515E-02 -0.2186316E-02 0.1148199E-02
72 -1.083212 1.110493 -1.121784 0.5486510E-02 0.2184503E-01 0.1733760E-03 0.5383782E+00 -0.2614571E+00 0.4130876E-02 -0.2800493E-02 0.1330382E-02
77 -1.075896 -1.084783 1.138206 0.5064292E-02 0.1963181E-01 0.1409935E-03 0.5242245E+00 -0.9350299E-01 0.3700780E-02 -0.2493607E-02 0.1207173E-02
99 0.015448 -0.000923 -2.323455 0.4920414E-02 0.1998340E-01 0.2042252E-03 0.4908474E+00 -0.3465006E+00 0.3739267E-02 -0.2482684E-02 0.1256584E-02
101 0.026070 -2.308872 0.027373 0.4780967E-02 0.1973958E-01 0.1854116E-03 0.4736616E+00 -0.3401928E+00 0.3679508E-02 -0.2424122E-02 0.1255387E-02
102 1.100806 1.120668 1.106760 0.5272390E-02 0.2030785E-01 0.1499566E-03 0.5419532E+00 -0.3926548E-01 0.3843221E-02 -0.2609480E-02 0.1233742E-02
106 1.130093 -1.114432 -1.095331 0.5436599E-02 0.2125439E-01 0.1638330E-03 0.5449750E+00 -0.1872289E+00 0.4025029E-02 -0.2736459E-02 0.1288570E-02
121 0.035524 2.321347 -0.044372 0.4839371E-02 0.2002692E-01 0.1936017E-03 0.4764097E+00 -0.4843308E+00 0.3735362E-02 -0.2463995E-02 0.1271368E-02
150 2.344534 0.053043 -0.024374 0.4697710E-02 0.1932295E-01 0.1891237E-03 0.4699123E+00 -0.4417723E+00 0.3598829E-02 -0.2366920E-02 0.1231909E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.652321 -0.534238 0.522353 0.8806178E-02 0.3461724E-01 0.9579772E-03 0.7475377E+00 -0.1448345E+01 0.6847777E-02 -0.5041244E-02 0.1806533E-02
58 -1.168254 -1.286923 -2.171609 0.2916662E-01 0.1185703E+00 0.2037087E-01 0.1606131E+01 -0.6849640E+01 0.2769668E-01 -0.2575080E-01 0.1945881E-02
59 -2.866084 -0.204159 -0.171553 0.5416715E-02 0.2272134E-01 0.5398968E-03 0.5066863E+00 -0.2128134E+01 0.4266581E-02 -0.2852828E-02 0.1413754E-02
61 -0.104276 0.094170 2.905658 0.5160131E-02 0.2089274E-01 0.5501201E-03 0.5082208E+00 -0.1209520E+02 0.3924545E-02 -0.2625905E-02 0.1298640E-02
65 -1.641717 0.491863 -0.561435 0.9397285E-02 0.3770350E-01 0.1131197E-02 0.7648369E+00 -0.1442254E+01 0.7485460E-02 -0.5545044E-02 0.1940416E-02
68 0.527129 1.672433 0.515868 0.8939566E-02 0.3447127E-01 0.9750383E-03 0.7697505E+00 -0.1478847E+01 0.6850806E-02 -0.5083795E-02 0.1767011E-02
69 0.216866 -2.889540 0.224405 0.5456787E-02 0.2324115E-01 0.5557951E-03 0.5014764E+00 -0.2029767E+01 0.4359146E-02 -0.2908003E-02 0.1451142E-02
70 -0.503325 1.665099 -0.569228 0.9160070E-02 0.3650336E-01 0.1080079E-02 0.7570275E+00 -0.1463595E+01 0.7235312E-02 -0.5344784E-02 0.1890528E-02
71 -0.505741 -1.660658 0.537104 0.8824615E-02 0.3441195E-01 0.9575832E-03 0.7546232E+00 -0.1461726E+01 0.6817328E-02 -0.5031667E-02 0.1785660E-02
75 -2.151466 -1.290847 -1.169896 0.2963506E-01 0.1220375E+00 0.2182744E-01 0.1602493E+01 -0.8566978E+01 0.2848810E-01 -0.2646681E-01 0.2021282E-02
79 -1.722066 -1.746614 1.769532 0.1233798E-01 0.6269396E-01 0.2611003E-02 0.7240923E+00 -0.1241280E+01 0.1234050E-01 -0.9007515E-02 0.3332988E-02
83 -0.543268 -0.526026 1.673434 0.7962059E-02 0.3056343E-01 0.7450233E-03 0.7157917E+00 -0.1444888E+01 0.6005450E-02 -0.4370041E-02 0.1635409E-02
85 -2.163717 1.058186 1.371909 0.2967681E-01 0.1189715E+00 0.1852248E-01 0.1647652E+01 -0.3175379E+01 0.2799624E-01 -0.2624960E-01 0.1746640E-02
86 -1.719356 1.730215 -1.729499 0.1253705E-01 0.6380421E-01 0.2731306E-02 0.7307283E+00 -0.1265493E+01 0.1257668E-01 -0.9202312E-02 0.3374370E-02
87 -1.245638 -2.181435 -1.184560 0.2956959E-01 0.1219963E+00 0.2192569E-01 0.1597137E+01 -0.9575002E+01 0.2845124E-01 -0.2640342E-01 0.2047825E-02
88 -0.161908 -2.890298 -0.159279 0.5530944E-02 0.2299004E-01 0.5881426E-03 0.5184882E+00 -0.2690705E+01 0.4328342E-02 -0.2909175E-02 0.1419167E-02
90 0.548258 -0.532959 -1.645618 0.9427736E-02 0.3640431E-01 0.1113540E-02 0.7964149E+00 -0.1508898E+01 0.7275424E-02 -0.5449770E-02 0.1825653E-02
96 -0.139012 -0.159685 -2.838899 0.5473279E-02 0.2229207E-01 0.5753373E-03 0.5254629E+00 -0.3698513E+01 0.4203414E-02 -0.2833811E-02 0.1369604E-02
103 1.667740 0.560946 0.523190 0.8945092E-02 0.3430237E-01 0.9716602E-03 0.7743376E+00 -0.1487049E+01 0.6823796E-02 -0.5071999E-02 0.1751797E-02
104 2.164370 1.387970 -1.083725 0.2835254E-01 0.1156625E+00 0.1847787E-01 0.1570631E+01 -0.4375795E+01 0.2684637E-01 -0.2477712E-01 0.2069247E-02
105 -0.526775 0.522747 -1.652408 0.9393765E-02 0.3632511E-01 0.1107022E-02 0.7933638E+00 -0.1507111E+01 0.7254978E-02 -0.5428678E-02 0.1826300E-02
107 0.545524 -1.660549 -0.528080 0.9024631E-02 0.3542268E-01 0.1006801E-02 0.7609935E+00 -0.1451920E+01 0.7026964E-02 -0.5198258E-02 0.1828705E-02
112 -1.065672 2.152395 1.387882 0.2995086E-01 0.1198947E+00 0.1849017E-01 0.1660206E+01 -0.2954383E+01 0.2827620E-01 -0.2657872E-01 0.1697478E-02
114 -1.264672 1.197950 2.148424 0.2813482E-01 0.1147592E+00 0.1948350E-01 0.1562785E+01 -0.1001602E+02 0.2659919E-01 -0.2450859E-01 0.2090600E-02
118 2.178105 -1.146901 1.292961 0.2913919E-01 0.1198836E+00 0.2099818E-01 0.1586047E+01 -0.7877412E+01 0.2790313E-01 -0.2583537E-01 0.2067758E-02
120 0.228694 2.899181 -0.246215 0.5378060E-02 0.2293324E-01 0.4871792E-03 0.4960481E+00 -0.1643560E+01 0.4296206E-02 -0.2859103E-02 0.1437104E-02
123 0.225171 0.208733 -2.831190 0.5361480E-02 0.2225882E-01 0.4933412E-03 0.5084546E+00 -0.1888024E+01 0.4181370E-02 -0.2798035E-02 0.1383335E-02
126 0.521039 0.558903 1.645398 0.8656743E-02 0.3342066E-01 0.9009941E-03 0.7525273E+00 -0.1458202E+01 0.6618026E-02 -0.4880886E-02 0.1737140E-02
129 0.136742 -0.145063 2.900833 0.5124617E-02 0.2109963E-01 0.5042828E-03 0.4974783E+00 -0.2939653E+01 0.3953963E-02 -0.2633020E-02 0.1320944E-02
130 1.729877 1.761006 1.736092 0.1227464E-01 0.6230574E-01 0.2577084E-02 0.7223814E+00 -0.1242812E+01 0.1225964E-01 -0.8942854E-02 0.3316790E-02
132 1.372198 2.174091 -1.094414 0.2825242E-01 0.1152860E+00 0.1839081E-01 0.1566496E+01 -0.4446472E+01 0.2673913E-01 -0.2465676E-01 0.2082375E-02
135 1.670987 -0.504450 -0.553187 0.9136335E-02 0.3568743E-01 0.1063064E-02 0.7709943E+00 -0.1499767E+01 0.7094356E-02 -0.5266854E-02 0.1827502E-02
136 1.006885 -2.131967 1.467454 0.2742713E-01 0.1116771E+00 0.1435808E-01 0.1539157E+01 -0.2222034E+01 0.2577487E-01 -0.2363048E-01 0.2144399E-02
138 1.226445 1.249685 -2.205851 0.2681238E-01 0.1084651E+00 0.1732913E-01 0.1525980E+01 -0.9818585E+01 0.2497399E-01 -0.2283172E-01 0.2142277E-02
142 1.751688 -1.738666 -1.705892 0.1228880E-01 0.6227928E-01 0.2592686E-02 0.7240784E+00 -0.1256716E+01 0.1225884E-01 -0.8947863E-02 0.3310978E-02
143 1.069884 -1.362132 2.168297 0.2752385E-01 0.1105888E+00 0.1654135E-01 0.1563449E+01 -0.3759048E+01 0.2563564E-01 -0.2362407E-01 0.2011569E-02
151 2.886062 0.224986 -0.199102 0.5175013E-02 0.2181513E-01 0.4666428E-03 0.4890738E+00 -0.1816126E+01 0.4080405E-02 -0.2707028E-02 0.1373377E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -3.242851 -0.049228 3.195235 0.2591408E+00 0.9314946E+00 0.3606393E+01 0.7792182E+01 0.2818913E-02 0.4576814E+00 -0.6824892E+00 -0.2248078E+00
62 -3.179973 0.032464 -3.200461 0.2582833E+00 0.9370028E+00 0.3602589E+01 0.7703700E+01 0.3640142E-02 0.4569333E+00 -0.6796160E+00 -0.2226826E+00
63 -1.750785 0.541568 1.714795 0.4323544E-01 0.1751304E+00 0.7165759E-01 0.2095647E+01 0.1602803E-01 0.4448054E-01 -0.4517849E-01 -0.6979464E-03
66 -2.777687 -0.567909 1.815099 0.1441185E+00 0.6108630E+00 0.1178455E+01 0.4468919E+01 0.8744050E-02 0.2155562E+00 -0.2783967E+00 -0.6284046E-01
67 -3.003359 0.856713 1.979145 0.1426106E+00 0.5670637E+00 0.1087431E+01 0.4730432E+01 0.4896299E-01 0.2062796E+00 -0.2707933E+00 -0.6451370E-01
73 -2.743874 0.530546 -1.795082 0.1228262E+00 0.5128207E+00 0.8255871E+00 0.4078175E+01 0.1147524E-01 0.1726106E+00 -0.2170161E+00 -0.4440547E-01
74 -2.738312 1.773583 -0.556174 0.1612184E+00 0.6793186E+00 0.1487700E+01 0.4844294E+01 0.1423598E-01 0.2503372E+00 -0.3308448E+00 -0.8050757E-01
76 -2.755381 -1.818890 0.575442 0.1386503E+00 0.5877981E+00 0.1086613E+01 0.4354311E+01 0.9815041E-02 0.2046103E+00 -0.2622711E+00 -0.5766081E-01
78 -2.967332 -0.879260 -1.985626 0.1444863E+00 0.5706044E+00 0.1107925E+01 0.4804582E+01 0.3695360E-01 0.2093305E+00 -0.2760100E+00 -0.6667944E-01
80 -1.787103 0.534512 -2.764534 0.1422623E+00 0.5981067E+00 0.1136958E+01 0.4466674E+01 0.1211301E-01 0.2109989E+00 -0.2724712E+00 -0.6147226E-01
81 -2.008195 0.850178 2.987944 0.1430298E+00 0.5663443E+00 0.1086424E+01 0.4759671E+01 0.3160800E-01 0.2067079E+00 -0.2718297E+00 -0.6512183E-01
82 -0.876334 2.974136 1.990979 0.1341692E+00 0.5339178E+00 0.9529104E+00 0.4538302E+01 0.4244590E-01 0.1899480E+00 -0.2464165E+00 -0.5646853E-01
84 -0.539685 1.802634 -2.774600 0.1298140E+00 0.5493685E+00 0.9221862E+00 0.4174635E+01 0.1164249E-01 0.1871203E+00 -0.2368984E+00 -0.4977816E-01
89 -1.970973 -3.002389 -0.844986 0.1418255E+00 0.5597055E+00 0.1065208E+01 0.4748728E+01 0.3235669E-01 0.2040296E+00 -0.2681329E+00 -0.6410326E-01
91 -1.783501 -2.779219 0.573154 0.1402382E+00 0.5873901E+00 0.1099451E+01 0.4440826E+01 0.1207027E-01 0.2065857E+00 -0.2663239E+00 -0.5973821E-01
92 -1.720224 1.718312 0.508596 0.5497137E-01 0.2237356E+00 0.1251829E+00 0.2447779E+01 0.1137666E-01 0.6010825E-01 -0.6428259E-01 -0.4174340E-02
93 -1.788249 2.749138 -0.558431 0.1697804E+00 0.7133648E+00 0.1657129E+01 0.5028604E+01 0.1613672E-01 0.2683620E+00 -0.3583828E+00 -0.9002081E-01
94 -1.984114 2.952994 0.840312 0.1537110E+00 0.6001126E+00 0.1247985E+01 0.5064720E+01 0.2896492E-01 0.2266605E+00 -0.3032929E+00 -0.7663238E-01
95 -1.964167 -0.888552 -3.001278 0.1500526E+00 0.5895897E+00 0.1200371E+01 0.4952251E+01 0.4139150E-01 0.2199231E+00 -0.2924488E+00 -0.7252569E-01
97 -1.706434 -0.562801 -1.732198 0.4831075E-01 0.1986500E+00 0.9503756E-01 0.2222956E+01 0.1425099E-01 0.5150793E-01 -0.5335336E-01 -0.1845428E-02
98 -1.832881 -0.559357 2.799939 0.1342766E+00 0.5638962E+00 0.1005447E+01 0.4302766E+01 0.1170387E-01 0.1950791E+00 -0.2491841E+00 -0.5410504E-01
100 -1.712340 -1.742578 -0.528680 0.4677424E-01 0.1923429E+00 0.8800894E-01 0.2175445E+01 0.1236350E-01 0.4949180E-01 -0.5089787E-01 -0.1406069E-02
108 -0.836549 -3.003018 -1.974241 0.1436046E+00 0.5668382E+00 0.1092865E+01 0.4787420E+01 0.3562685E-01 0.2075435E+00 -0.2733775E+00 -0.6583399E-01
109 -0.561225 -2.753839 1.838081 0.1337707E+00 0.5647054E+00 0.9814938E+00 0.4269654E+01 0.1065071E-01 0.1945799E+00 -0.2479835E+00 -0.5340358E-01
110 0.849931 -2.942292 2.011923 0.1082795E+00 0.4271610E+00 0.5843767E+00 0.3968244E+01 0.4762000E-01 0.1418218E+00 -0.1768534E+00 -0.3503155E-01
111 0.856676 2.982713 -2.024782 0.1418702E+00 0.5539897E+00 0.1041803E+01 0.4800248E+01 0.5796163E-01 0.2031353E+00 -0.2677731E+00 -0.6463785E-01
113 -0.866719 1.980786 2.992883 0.1428672E+00 0.5649635E+00 0.1082532E+01 0.4762265E+01 0.3181853E-01 0.2062650E+00 -0.2712891E+00 -0.6502412E-01
115 -0.548500 2.762459 -1.816470 0.1076921E+00 0.4460179E+00 0.6062463E+00 0.3766174E+01 0.2313150E-01 0.1443272E+00 -0.1771499E+00 -0.3282272E-01
116 -0.834488 -2.007583 -2.985013 0.1375789E+00 0.5420100E+00 0.9948376E+00 0.4661499E+01 0.2959943E-01 0.1956091E+00 -0.2557157E+00 -0.6010662E-01
117 -0.516949 -1.743000 -1.717482 0.4794868E-01 0.1969744E+00 0.9331497E-01 0.2213933E+01 0.1422941E-01 0.5099940E-01 -0.5275521E-01 -0.1755809E-02
119 -0.589360 -1.794317 2.817406 0.1429049E+00 0.6033374E+00 0.1136442E+01 0.4461333E+01 0.1868644E-01 0.2127100E+00 -0.2745855E+00 -0.6187560E-01
122 0.548611 1.734781 -1.758085 0.4474666E-01 0.1909689E+00 0.8532059E-01 0.2035096E+01 0.2344545E-01 0.4802149E-01 -0.4830075E-01 -0.2792575E-03
124 -0.036687 -0.055962 -2.845324 0.5483229E-02 0.2190307E-01 0.6491024E-03 0.5364165E+00 0.3187718E+01 0.4140061E-02 -0.2804354E-02 0.1335707E-02
125 -0.467828 0.478090 0.440799 0.1829437E+00 0.4972625E+00 0.1308743E+01 0.8170021E+01 0.7651623E-02 0.2521540E+00 -0.3799923E+00 -0.1278383E+00
127 -0.454394 -0.474001 -0.481979 0.1875263E+00 0.5245188E+00 0.1418594E+01 0.8071528E+01 0.7424760E-03 0.2638226E+00 -0.3965156E+00 -0.1326929E+00
128 -0.066449 0.056697 2.905953 0.5160502E-02 0.2078136E-01 0.5681760E-03 0.5110058E+00 0.1243752E+02 0.3906035E-02 -0.2616729E-02 0.1289305E-02
131 1.736749 -0.517416 1.735269 0.4609947E-01 0.1877898E+00 0.8440139E-01 0.2174875E+01 0.1377749E-01 0.4831578E-01 -0.4968411E-01 -0.1368326E-02
133 0.487485 -0.458557 0.456569 0.1870678E+00 0.5127749E+00 0.1383255E+01 0.8222771E+01 0.5335443E-02 0.2611471E+00 -0.3941005E+00 -0.1329534E+00
134 0.481990 0.480427 -0.492145 0.1923446E+00 0.5445369E+00 0.1511978E+01 0.8110593E+01 0.1222543E-02 0.2747777E+00 -0.4134212E+00 -0.1386435E+00
137 -0.012524 -2.897049 -0.008466 0.5564564E-02 0.2251769E-01 0.7123528E-03 0.5347382E+00 0.2178599E+01 0.4254660E-02 -0.2879897E-02 0.1374763E-02
139 0.873720 1.995117 -3.035244 0.1353925E+00 0.5269394E+00 0.9401565E+00 0.4668494E+01 0.5069024E-01 0.1903238E+00 -0.2489127E+00 -0.5858893E-01
140 0.554534 1.812129 2.782772 0.1454622E+00 0.6160634E+00 0.1204591E+01 0.4500265E+01 0.7518796E-02 0.2181959E+00 -0.2823760E+00 -0.6418007E-01
141 0.835952 -1.966861 3.010252 0.1313554E+00 0.5167408E+00 0.8850937E+00 0.4526405E+01 0.4597289E-01 0.1835809E+00 -0.2379766E+00 -0.5439569E-01
144 1.734396 0.554188 -1.747537 0.4512186E-01 0.1923112E+00 0.8682696E-01 0.2049212E+01 0.2196284E-01 0.4847214E-01 -0.4886647E-01 -0.3943322E-03
145 1.803469 0.579062 2.784903 0.1390477E+00 0.5901978E+00 0.1095419E+01 0.4357344E+01 0.8066845E-02 0.2055202E+00 -0.2634910E+00 -0.5797080E-01
146 2.004075 0.869801 -3.025750 0.1365873E+00 0.5309800E+00 0.9575652E+00 0.4701309E+01 0.5009738E-01 0.1925092E+00 -0.2522734E+00 -0.5976420E-01
147 2.995991 -0.834121 2.008572 0.1426279E+00 0.5679249E+00 0.1090443E+01 0.4724218E+01 0.5273448E-01 0.2064459E+00 -0.2709105E+00 -0.6446464E-01
148 1.727157 1.743555 -0.527673 0.4375669E-01 0.1853257E+00 0.8010415E-01 0.2020310E+01 0.7616511E-02 0.4648827E-01 -0.4664511E-01 -0.1568356E-03
149 2.005514 -2.936128 0.855521 0.1580628E+00 0.6201039E+00 0.1328849E+01 0.5134895E+01 0.5619881E-01 0.2360243E+00 -0.3170227E+00 -0.8099836E-01
152 1.813028 -2.755136 -0.525313 0.1376497E+00 0.5744237E+00 0.1028621E+01 0.4402233E+01 0.1765972E-01 0.2011017E+00 -0.2585975E+00 -0.5749580E-01
153 1.981201 2.988268 -0.849988 0.1227095E+00 0.4776899E+00 0.7583422E+00 0.4371165E+01 0.3627227E-01 0.1666175E+00 -0.2138126E+00 -0.4719506E-01
154 1.787827 2.785396 0.570745 0.1332536E+00 0.5616832E+00 0.9737308E+00 0.4265007E+01 0.9778500E-02 0.1934298E+00 -0.2464388E+00 -0.5300902E-01
155 1.818936 -0.544421 -2.759178 0.1300151E+00 0.5499269E+00 0.9247986E+00 0.4181173E+01 0.1150746E-01 0.1874603E+00 -0.2374388E+00 -0.4997856E-01
156 2.764638 -0.544071 -1.789303 0.1066207E+00 0.4358404E+00 0.5842809E+00 0.3790428E+01 0.2676663E-01 0.1414743E+00 -0.1739885E+00 -0.3251420E-01
157 1.991678 -0.836799 3.005376 0.1443980E+00 0.5677243E+00 0.1105375E+01 0.4824039E+01 0.3335744E-01 0.2087342E+00 -0.2755374E+00 -0.6680314E-01
158 2.774230 0.580361 1.821566 0.1388074E+00 0.5832451E+00 0.1078426E+01 0.4396594E+01 0.1012793E-01 0.2040530E+00 -0.2622948E+00 -0.5824174E-01
159 2.764170 1.827814 0.579180 0.1359263E+00 0.5749878E+00 0.1021060E+01 0.4306526E+01 0.1090980E-01 0.1990063E+00 -0.2542656E+00 -0.5525933E-01
160 2.972681 2.002170 -0.839130 0.1234661E+00 0.4785793E+00 0.7657979E+00 0.4407971E+01 0.3606313E-01 0.1676617E+00 -0.2156786E+00 -0.4801689E-01
161 3.236305 -3.196925 -0.047941 0.1662810E+00 0.6232576E+00 0.1443731E+01 0.5559258E+01 0.1305224E+00 0.2482450E+00 -0.3406756E+00 -0.9243061E-01
162 2.981619 -1.958607 0.870404 0.1362434E+00 0.5243752E+00 0.9395392E+00 0.4740568E+01 0.3834095E-01 0.1909724E+00 -0.2508510E+00 -0.5987859E-01
163 2.760444 -1.796903 -0.514102 0.1553524E+00 0.6503400E+00 0.1328579E+01 0.4757030E+01 0.2198018E-01 0.2372936E+00 -0.3120022E+00 -0.7470861E-01
164 3.173910 3.211053 0.077440 0.2467315E+00 0.8768943E+00 0.3225029E+01 0.7627349E+01 0.7787211E-04 0.4248315E+00 -0.6304395E+00 -0.2056079E+00
165 -3.202191 3.187718 -0.118438 0.1808628E+00 0.7098321E+00 0.1825152E+01 0.5615300E+01 0.1122541E+00 0.2843853E+00 -0.3913127E+00 -0.1069273E+00
166 -3.181367 -3.217975 0.076308 0.2578996E+00 0.9314833E+00 0.3578079E+01 0.7730172E+01 0.1426852E-02 0.4552692E+00 -0.6776675E+00 -0.2223983E+00
167 -2.964327 1.967144 0.832395 0.1453051E+00 0.5699595E+00 0.1107350E+01 0.4855536E+01 0.2232639E-01 0.2103040E+00 -0.2781182E+00 -0.6781416E-01
168 0.577360 -1.814172 -2.745352 0.1415482E+00 0.5943990E+00 0.1123808E+01 0.4456997E+01 0.1100130E-01 0.2094513E+00 -0.2703028E+00 -0.6085153E-01
169 -0.547336 1.731919 1.719165 0.4451462E-01 0.1804302E+00 0.7700231E-01 0.2135380E+01 0.1457267E-01 0.4612532E-01 -0.4714309E-01 -0.1017773E-02
170 0.099642 -3.220925 -3.173563 0.2579667E+00 0.9350592E+00 0.3591606E+01 0.7703951E+01 0.2611668E-02 0.4559953E+00 -0.6782258E+00 -0.2222305E+00
171 -0.069643 -3.177546 3.221442 0.2478301E+00 0.8748564E+00 0.3243148E+01 0.7701934E+01 0.8960496E-03 0.4265630E+00 -0.6344119E+00 -0.2078489E+00
172 0.580179 -2.782492 -1.776076 0.1381013E+00 0.5776702E+00 0.1066031E+01 0.4401452E+01 0.2042473E-01 0.2022195E+00 -0.2600215E+00 -0.5780197E-01
173 0.539488 2.780729 1.810573 0.1403934E+00 0.5886599E+00 0.1101404E+01 0.4439421E+01 0.1022804E-01 0.2069978E+00 -0.2668307E+00 -0.5983288E-01
174 0.524103 -1.707779 1.753921 0.4064429E-01 0.1701556E+00 0.6665162E-01 0.1945806E+01 0.3045933E-01 0.4215466E-01 -0.4177044E-01 0.3842264E-03
175 1.744047 -1.710167 0.537644 0.4762080E-01 0.1975024E+00 0.9179347E-01 0.2182907E+01 0.2445297E-01 0.5088080E-01 -0.5238598E-01 -0.1505187E-02
176 2.982179 0.867097 -2.003978 0.1407113E+00 0.5503425E+00 0.1024148E+01 0.4766452E+01 0.5936180E-01 0.2010230E+00 -0.2644603E+00 -0.6343734E-01
177 3.204766 0.079543 3.219883 0.2578247E+00 0.9331381E+00 0.3586317E+01 0.7712728E+01 0.1427618E-02 0.4553997E+00 -0.6775149E+00 -0.2221152E+00
178 3.207568 -0.059295 -3.184027 0.2471871E+00 0.8832092E+00 0.3251592E+01 0.7596135E+01 0.5100601E-02 0.4267422E+00 -0.6326821E+00 -0.2059399E+00
179 -0.062731 3.189059 -3.216971 0.2474924E+00 0.8831336E+00 0.3257550E+01 0.7612429E+01 0.5515316E-02 0.4273053E+00 -0.6338271E+00 -0.2065219E+00
180 0.037840 3.206916 3.209553 0.2587919E+00 0.9320711E+00 0.3600414E+01 0.7769898E+01 0.1649396E-02 0.4570992E+00 -0.6811807E+00 -0.2240815E+00
181 -2.972088 -1.999459 -0.843050 0.1408074E+00 0.5538932E+00 0.1045184E+01 0.4741288E+01 0.3058662E-01 0.2017392E+00 -0.2650050E+00 -0.6326587E-01
182 3.888019 -4.425475 0.129946 0.3242837E+00 -0.1775509E+01 0.6217065E+01 -0.5940626E+01 0.2658550E-02 0.1435666E+00 -0.7310103E+00 -0.5874437E+00
183 -4.048313 4.019131 -0.926434 0.3254383E+00 -0.1832771E+01 0.6392304E+01 -0.5789211E+01 0.2314254E-02 0.1366340E+00 -0.7314607E+00 -0.5948267E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 174 1 13 2.435332 2.436860 27
2 119 1 24 1.905487 1.905964 25
3 109 1 26 1.932704 1.933206 25
4 141 1 33 1.952412 1.953331 27
5 110 1 39 2.029247 2.029681 24
6 171 1 41 1.704858 1.704866 20
7 117 2 14 2.385471 2.387101 27
8 168 2 21 1.934978 1.935392 25
9 172 2 28 1.944849 1.945339 25
10 116 2 36 1.957235 1.957942 25
11 108 2 37 1.940780 1.941498 25
12 170 2 42 1.716718 1.716721 23
13 122 3 15 2.391267 2.393080 27
14 84 3 23 1.944443 1.944985 23
15 115 3 25 2.021206 2.021698 26
16 139 3 34 1.940568 1.941313 27
17 111 3 40 1.923171 1.924004 26
18 179 3 43 1.705062 1.705072 20
19 169 4 16 2.419047 2.420520 27
20 140 4 22 1.922659 1.923026 28
21 173 4 27 1.938150 1.938578 25
22 113 4 35 1.942056 1.942766 25
23 82 4 38 1.966072 1.966527 25
24 180 4 44 1.715627 1.715633 23
25 175 5 13 2.361060 2.362903 27
26 163 5 18 1.874385 1.875395 24
27 152 5 28 1.922686 1.923348 24
28 162 5 29 1.940234 1.941321 25
29 149 5 39 1.879546 1.880783 24
30 161 5 45 1.857430 1.859275 24
31 148 6 15 2.402066 2.403935 32
32 159 6 20 1.925868 1.926358 25
33 154 6 27 1.934055 1.934550 25
34 160 6 31 1.979714 1.980599 24
35 153 6 40 1.981838 1.982737 24
36 164 6 46 1.706490 1.706499 20
37 92 7 16 2.323146 2.324472 27
38 74 7 19 1.884527 1.885062 24
39 93 7 25 1.864781 1.865343 24
40 167 7 32 1.937548 1.938429 24
41 94 7 38 1.915505 1.916397 26
42 165 7 47 1.844219 1.846031 23
43 100 8 14 2.394541 2.396251 27
44 76 8 17 1.941603 1.941968 25
45 91 8 26 1.938276 1.938715 25
46 181 8 30 1.948550 1.949257 25
47 89 8 37 1.945518 1.946226 25
48 166 8 48 1.716927 1.716928 21
49 97 9 14 2.382373 2.384033 27
50 73 9 19 1.991151 1.991555 25
51 80 9 23 1.932745 1.933188 25
52 78 9 30 1.938218 1.938949 25
53 95 9 36 1.922947 1.923610 25
54 62 9 49 1.716225 1.716230 23
55 63 10 16 2.430557 2.432024 27
56 66 10 17 1.926562 1.926954 25
57 98 10 24 1.954838 1.955235 25
58 67 10 32 1.941756 1.942212 25
59 81 10 35 1.941619 1.942338 26
60 60 10 50 1.715116 1.715123 22
61 131 11 13 2.401994 2.403794 32
62 158 11 20 1.942262 1.942688 24
63 145 11 22 1.940154 1.940524 27
64 147 11 29 1.941932 1.942430 27
65 157 11 33 1.939092 1.939763 24
66 177 11 51 1.716927 1.716933 24
67 144 12 15 2.388445 2.390250 30
68 156 12 18 2.027291 2.027959 24
69 155 12 21 1.943807 1.944357 23
70 176 12 31 1.926302 1.927144 26
71 146 12 34 1.937089 1.937820 28
72 178 12 52 1.705515 1.705525 20
73 133 13 53 1.696184 1.696193 23
74 127 14 53 1.693937 1.693940 24
75 134 15 53 1.683130 1.683134 23
76 125 16 53 1.705554 1.705568 23
77 124 21 23 3.257354 3.271336 35
78 128 22 24 3.285419 3.299105 35
79 137 26 28 3.232714 3.242316 35
80 182 45 55 0.985680 0.985996 21
81 183 47 54 0.982446 0.982752 19

Timing

Factor
Cpu 267735.30
System 502.34
Elapsed 269622.71


Report data Creative Commons License
This HTML file Creative Commons License