GENERAL INFO

Title: /AsTaW As01Ta05W07O40-1H-iso-23950442
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114939
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO40Ta5W7
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: -7
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 0.77
System 0.04
Elapsed 1.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.48
System 0.07
Elapsed 2.07

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.68
System 0.09
Elapsed 3.44

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 1.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.08
Elapsed 3.25

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -394.9026 eV
Kinetic Energy 431.2079 eV
Coulomb (Steric+OrbInt) Energy -33.0714 eV
XC Energy -428.3911 eV
Solvation -57.8967 eV
Total Bonding Energy -483.0539 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063776
Orthogonalized Fragments: 0.00045131998144
SCF: 0.00032245119964

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
-4.58772361 6.73441689 5.85055562 10.03137975

Quadrupole moment

XX YY ZZ XY XZ YZ
9.14226332 -22.53593542 39.58271724 22.47303491 -9.42731552 -31.61529823

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.915382 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.764 42.004 236.335 328.103
Internal Energy (kcal.mol-1): 0.889 0.889 128.885 130.662
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 228.172 234.133
G (kJ.mol-1 // kcal.mol-1) -46467.7 // -11106.1

QTAIM

Geometry in the CP search

Atom x y z
W 0.090782 -2.559132 2.555401
W -0.144883 2.569463 2.567410
W 2.578382 -2.559184 0.075456
W 2.544664 2.582765 -0.148161
W -2.574574 -2.588073 -0.120072
W -2.550971 -0.140299 -2.605801
W 2.537907 -0.093521 2.542607
Ta -0.076531 -2.616048 -2.596034
Ta 0.106366 2.581065 -2.628934
Ta -2.551729 2.490339 0.098650
Ta -2.613139 0.102495 2.592975
Ta 2.577918 0.110972 -2.631721
O 0.955241 -0.964834 0.969169
O -0.982487 -0.984328 -1.001979
O 0.973570 0.989999 -1.007154
O -1.017522 0.998023 0.950046
O -3.021645 -1.233347 1.159954
O 3.063207 -1.191621 -1.111860
O -3.041679 1.074114 -1.166821
O 2.990643 1.156235 1.167868
O 1.224617 -1.237477 -3.094493
O 1.131347 1.142905 3.014009
O -1.238955 1.128315 -3.099276
O -1.129435 -1.206694 3.049584
O -1.208742 3.017206 -1.166154
O -1.143106 -3.056566 1.169975
O 1.131731 2.972654 1.158722
O 1.233392 -3.110118 -1.130207
O 3.412062 -1.498552 1.546909
O -3.435040 -1.568485 -1.508714
O 3.459716 1.568556 -1.454384
O -3.496015 1.535637 1.542601
O 1.513806 -1.507113 3.422789
O 1.554877 1.555948 -3.508067
O -1.481424 1.546397 3.471755
O -1.583053 -1.555931 -3.454482
O -1.534859 -3.475696 -1.455188
O -1.509502 3.448354 1.556103
O 1.537335 -3.391730 1.536553
O 1.541480 3.486729 -1.484727
O -0.183050 -3.788504 3.764501
O 0.190458 -3.896848 -3.810148
O -0.241631 3.851390 -3.832710
O 0.247999 3.779614 3.761425
O 3.824982 -3.761510 -0.154685
O 3.736244 3.788339 0.273168
O -3.923382 3.825241 -0.231407
O -3.781337 -3.802595 0.222865
O -3.827954 0.152160 -3.759730
O -3.822291 -0.246697 3.857039
O 3.737441 0.240608 3.765068
O 3.893984 -0.192718 -3.802183
As -0.014432 0.018203 -0.029890
H -3.810686 4.427893 -0.991317

Total CPs

Type CP Number
3,-3 54
3,+3 11
3,+1 36
3,-1 78

CP type: (3,-3) Atom

CP # x y z rho
1 0.090782 -2.559132 2.555401 0.4361414E+07
2 -0.144883 2.569463 2.567410 0.4361414E+07
3 2.578382 -2.559184 0.075456 0.4361415E+07
4 2.544664 2.582765 -0.148161 0.4361414E+07
5 -2.574574 -2.588073 -0.120072 0.4361414E+07
6 -2.550971 -0.140299 -2.605801 0.4361414E+07
7 2.537907 -0.093521 2.542607 0.4361414E+07
8 -0.076531 -2.616048 -2.596034 0.3882646E+07
9 0.106366 2.581065 -2.628934 0.3882646E+07
10 -2.551729 2.490339 0.098650 0.3882646E+07
11 -2.613139 0.102495 2.592975 0.3882646E+07
12 2.577918 0.110972 -2.631721 0.3882646E+07
13 0.955241 -0.964834 0.969169 0.3190330E+03
14 -0.982487 -0.984328 -1.001979 0.3190315E+03
15 0.973570 0.989999 -1.007154 0.3190183E+03
16 -1.017522 0.998023 0.950046 0.3189761E+03
17 -3.021645 -1.233347 1.159954 0.3188482E+03
18 3.063207 -1.191621 -1.111860 0.3188765E+03
19 -3.041679 1.074114 -1.166821 0.3188590E+03
20 2.990643 1.156235 1.167868 0.3188658E+03
21 1.224617 -1.237477 -3.094493 0.3188153E+03
22 1.131347 1.142905 3.014009 0.3188624E+03
23 -1.238955 1.128315 -3.099276 0.3188519E+03
24 -1.129435 -1.206694 3.049584 0.3188707E+03
25 -1.208742 3.017206 -1.166154 0.3188777E+03
26 -1.143106 -3.056566 1.169975 0.3188560E+03
27 1.131731 2.972654 1.158722 0.3188586E+03
28 1.233392 -3.110118 -1.130207 0.3188570E+03
29 3.412062 -1.498552 1.546909 0.3189364E+03
30 -3.435040 -1.568485 -1.508714 0.3189297E+03
31 3.459716 1.568556 -1.454384 0.3189317E+03
32 -3.496015 1.535637 1.542601 0.3189005E+03
33 1.513806 -1.507113 3.422789 0.3189328E+03
34 1.554877 1.555948 -3.508067 0.3188684E+03
35 -1.481424 1.546397 3.471755 0.3189139E+03
36 -1.583053 -1.555931 -3.454482 0.3189146E+03
37 -1.534859 -3.475696 -1.455188 0.3189231E+03
38 -1.509502 3.448354 1.556103 0.3189290E+03
39 1.537335 -3.391730 1.536553 0.3189351E+03
40 1.541480 3.486729 -1.484727 0.3189159E+03
41 -0.183050 -3.788504 3.764501 0.3192763E+03
42 0.190458 -3.896848 -3.810148 0.3191399E+03
43 -0.241631 3.851390 -3.832710 0.3191430E+03
44 0.247999 3.779614 3.761425 0.3192791E+03
45 3.824982 -3.761510 -0.154685 0.3192684E+03
46 3.736244 3.788339 0.273168 0.3192723E+03
47 -3.923382 3.825241 -0.231407 0.3186444E+03
48 -3.781337 -3.802595 0.222865 0.3192733E+03
49 -3.827954 0.152160 -3.759730 0.3192762E+03
50 -3.822291 -0.246697 3.857039 0.3191441E+03
51 3.737441 0.240608 3.765068 0.3192830E+03
52 3.893984 -0.192718 -3.802183 0.3191300E+03
53 -0.014432 0.018203 -0.029890 0.4276083E+05
54 -3.810686 4.427893 -0.991317 0.4645461E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 0.004654 2.342730 -0.050362 0.4673317E-02 0.1900113E-01 0.1758092E-03 0.4737427E+00 -0.3572627E+00 0.3541923E-02 -0.2333565E-02 0.1208359E-02
57 -1.104025 1.098661 -1.204523 0.5240159E-02 0.1957921E-01 0.1387786E-03 0.5564065E+00 -0.1279568E+00 0.3717118E-02 -0.2539434E-02 0.1177684E-02
68 -1.115974 -1.109976 1.116441 0.4858186E-02 0.1852907E-01 0.1265777E-03 0.5182626E+00 -0.2173486E+00 0.3488299E-02 -0.2344332E-02 0.1143967E-02
79 -2.331907 -0.056200 0.012450 0.4665935E-02 0.1900527E-01 0.1655033E-03 0.4723932E+00 -0.2780230E+00 0.3541626E-02 -0.2331936E-02 0.1209691E-02
90 0.023142 -0.009000 -2.429986 0.4006561E-02 0.1564122E-01 0.1184529E-03 0.4452755E+00 -0.2175741E+00 0.2897064E-02 -0.1883823E-02 0.1013241E-02
94 1.113659 -1.142972 -1.143987 0.4735046E-02 0.1740131E-01 0.1112908E-03 0.5287352E+00 -0.1730331E+00 0.3283580E-02 -0.2216833E-02 0.1066747E-02
98 -0.070691 0.028792 2.291846 0.4525784E-02 0.1831152E-01 0.1469551E-03 0.4659920E+00 -0.3421285E+00 0.3407463E-02 -0.2237045E-02 0.1170418E-02
111 -0.001646 -2.350995 -0.040434 0.4231085E-02 0.1705691E-01 0.1294786E-03 0.4471629E+00 -0.3110923E+00 0.3160619E-02 -0.2057011E-02 0.1103608E-02
117 1.088786 1.099079 1.111161 0.5207960E-02 0.2034636E-01 0.1515255E-03 0.5299552E+00 -0.1811481E+00 0.3840338E-02 -0.2594085E-02 0.1246253E-02
127 1.919845 -1.906830 1.923958 0.1248557E-01 0.5914920E-01 0.1523726E-02 0.7828492E+00 -0.8300047E+00 0.1178757E-01 -0.8787842E-02 0.2999729E-02
141 2.312912 0.021059 -0.034526 0.4508158E-02 0.1829853E-01 0.1524483E-03 0.4632998E+00 -0.3791365E+00 0.3402993E-02 -0.2231353E-02 0.1171640E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -2.185042 -1.214021 -1.283260 0.2768306E-01 0.1128177E+00 0.1853578E-01 0.1547365E+01 -0.7865521E+01 0.2607671E-01 -0.2394899E-01 0.2127720E-02
58 -2.946742 0.123535 0.197863 0.5464250E-02 0.2144218E-01 0.5119636E-03 0.5447893E+00 -0.2658064E+01 0.4060424E-02 -0.2760304E-02 0.1300120E-02
59 -1.676236 0.509931 -0.560536 0.9283636E-02 0.3582755E-01 0.1030144E-02 0.7887261E+00 -0.1452666E+01 0.7148681E-02 -0.5340473E-02 0.1808207E-02
63 -0.539643 1.666363 -0.597632 0.8969671E-02 0.3393213E-01 0.9462238E-03 0.7863748E+00 -0.1480700E+01 0.6767163E-02 -0.5051292E-02 0.1715871E-02
64 -1.440228 1.052565 2.180353 0.2492633E-01 0.9469865E-01 0.1105209E-01 0.1547747E+01 -0.2583633E+01 0.2189017E-01 -0.2010568E-01 0.1784489E-02
65 -1.781804 1.725319 -1.795331 0.1165659E-01 0.5528898E-01 0.2038859E-02 0.7468966E+00 -0.1257278E+01 0.1093546E-01 -0.8048678E-02 0.2886784E-02
67 -0.586159 -0.500874 1.675150 0.7951974E-02 0.3052056E-01 0.7404009E-03 0.7152847E+00 -0.1440941E+01 0.5996381E-02 -0.4362621E-02 0.1633760E-02
72 0.539959 -1.712396 -0.573469 0.7649786E-02 0.2885914E-01 0.6575812E-03 0.7091616E+00 -0.1433341E+01 0.5662599E-02 -0.4110412E-02 0.1552187E-02
76 -2.952364 -0.218674 -0.149147 0.5483891E-02 0.2232160E-01 0.5677897E-03 0.5264645E+00 -0.3009154E+01 0.4209914E-02 -0.2839428E-02 0.1370486E-02
77 -1.686729 -0.541102 0.539423 0.8219262E-02 0.3134287E-01 0.7989184E-03 0.7359739E+00 -0.1467919E+01 0.6184959E-02 -0.4534201E-02 0.1650759E-02
78 -1.751584 -1.791863 1.778153 0.1198138E-01 0.5858827E-01 0.2287852E-02 0.7378710E+00 -0.1256522E+01 0.1156599E-01 -0.8484905E-02 0.3081082E-02
83 -0.121284 -3.014758 -0.147783 0.5070113E-02 0.2026636E-01 0.4583413E-03 0.5087841E+00 -0.2593530E+01 0.3807359E-02 -0.2548130E-02 0.1259230E-02
84 1.684925 -0.521059 -0.562072 0.8154832E-02 0.3104937E-01 0.7820400E-03 0.7332500E+00 -0.1464650E+01 0.6123518E-02 -0.4484694E-02 0.1638825E-02
87 0.090626 0.059428 -2.992950 0.4488802E-02 0.1708227E-01 0.3454754E-03 0.4927405E+00 -0.4190402E+01 0.3197759E-02 -0.2124950E-02 0.1072809E-02
88 -1.027678 -1.471756 -2.198399 0.2567765E-01 0.9895948E-01 0.1175359E-01 0.1556256E+01 -0.2410697E+01 0.2291018E-01 -0.2108048E-01 0.1829694E-02
91 -0.554379 -1.688479 0.514870 0.8166985E-02 0.3166855E-01 0.7892468E-03 0.7207002E+00 -0.1430262E+01 0.6229071E-02 -0.4541006E-02 0.1688065E-02
92 -0.210363 0.174912 2.968249 0.5453803E-02 0.2202348E-01 0.5141211E-03 0.5287207E+00 -0.2157746E+01 0.4155758E-02 -0.2805646E-02 0.1350112E-02
93 -0.551039 0.568622 -1.723152 0.8096605E-02 0.3045918E-01 0.7524533E-03 0.7385840E+00 -0.1464019E+01 0.6013891E-02 -0.4412987E-02 0.1600904E-02
97 0.569350 -0.564857 -1.719828 0.7736674E-02 0.2846670E-01 0.6537712E-03 0.7325992E+00 -0.1458620E+01 0.5613396E-02 -0.4110116E-02 0.1503280E-02
99 -1.267978 2.199034 1.213373 0.2883493E-01 0.1128049E+00 0.1926425E-01 0.1656343E+01 -0.1480612E+02 0.2658596E-01 -0.2497070E-01 0.1615259E-02
100 0.514344 1.656085 0.516273 0.9038473E-02 0.3502746E-01 0.1018907E-02 0.7715480E+00 -0.1493654E+01 0.6963967E-02 -0.5171069E-02 0.1792898E-02
102 0.487911 0.562511 1.652515 0.8483494E-02 0.3301345E-01 0.8692031E-03 0.7365691E+00 -0.1444538E+01 0.6515438E-02 -0.4777512E-02 0.1737926E-02
118 1.038097 2.208549 -1.442963 0.2557472E-01 0.9821003E-01 0.1172491E-01 0.1557670E+01 -0.2489913E+01 0.2274245E-01 -0.2093240E-01 0.1810052E-02
121 1.354282 1.134278 -2.224517 0.2545610E-01 0.9600532E-01 0.1341193E-01 0.1581142E+01 -0.7072951E+01 0.2232581E-01 -0.2065028E-01 0.1675524E-02
123 0.155262 2.916650 -0.194782 0.5231635E-02 0.2104853E-01 0.4651419E-03 0.5161633E+00 -0.2160017E+01 0.3960776E-02 -0.2659418E-02 0.1301358E-02
124 1.732774 1.738735 1.760757 0.1255298E-01 0.6302019E-01 0.2639721E-02 0.7413868E+00 -0.1250025E+01 0.1245013E-01 -0.9145210E-02 0.3304918E-02
125 1.330638 -2.152807 1.121573 0.2776923E-01 0.1121223E+00 0.1808692E-01 0.1565048E+01 -0.6397297E+01 0.2599858E-01 -0.2396659E-01 0.2031994E-02
126 1.649046 0.556815 0.518683 0.8660422E-02 0.3362766E-01 0.9148412E-03 0.7484249E+00 -0.1461507E+01 0.6653268E-02 -0.4899620E-02 0.1753648E-02
130 2.019850 -2.004463 2.026741 0.1255458E-01 0.6014089E-01 0.2032953E-02 0.7770464E+00 -0.1111588E+01 0.1197066E-01 -0.8906096E-02 0.3064563E-02
131 2.159427 -1.339356 1.103625 0.2714638E-01 0.1072186E+00 0.1589930E-01 0.1575903E+01 -0.4305134E+01 0.2491002E-01 -0.2301540E-01 0.1894629E-02
133 2.962476 0.193918 -0.190750 0.5287005E-02 0.2137853E-01 0.4694698E-03 0.5171916E+00 -0.2001171E+01 0.4023789E-02 -0.2702944E-02 0.1320845E-02
137 1.801242 -1.807881 -1.772846 0.1134180E-01 0.5330682E-01 0.1901624E-02 0.7401167E+00 -0.1262649E+01 0.1052836E-01 -0.7730007E-02 0.2798349E-02
140 1.168438 -1.262326 2.171278 0.2784426E-01 0.1127718E+00 0.1841406E-01 0.1563047E+01 -0.6908306E+01 0.2613979E-01 -0.2408663E-01 0.2053164E-02
145 2.189249 1.029932 -1.460647 0.2536328E-01 0.9722770E-01 0.1105008E-01 0.1551788E+01 -0.2267985E+01 0.2249115E-01 -0.2067537E-01 0.1815777E-02
159 -2.212392 1.026454 1.442303 0.2635900E-01 0.9976201E-01 0.1182383E-01 0.1612611E+01 -0.2344713E+01 0.2333022E-01 -0.2171994E-01 0.1610280E-02
168 -1.018133 -2.201673 -1.435470 0.2552619E-01 0.9780828E-01 0.1174383E-01 0.1559125E+01 -0.2544770E+01 0.2265535E-01 -0.2085863E-01 0.1796718E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -1.742804 -1.750749 -0.550853 0.4326989E-01 0.1747711E+00 0.7178031E-01 0.2102745E+01 0.2060646E-01 0.4444097E-01 -0.4518917E-01 -0.7482017E-03
61 -3.015647 -2.034488 -0.859663 0.1496212E+00 0.5815218E+00 0.1177258E+01 0.4996921E+01 0.4525948E-01 0.2179961E+00 -0.2906117E+00 -0.7261562E-01
62 -3.226646 -3.244409 0.064497 0.2383734E+00 0.8692672E+00 0.3048148E+01 0.7264786E+01 0.5623725E-02 0.4080045E+00 -0.5986923E+00 -0.1906877E+00
66 -3.073579 0.862058 2.030870 0.1273308E+00 0.5192509E+00 0.8826467E+00 0.4276860E+01 0.1283009E-01 0.1790736E+00 -0.2283345E+00 -0.4926090E-01
69 -1.750886 1.707802 0.512465 0.5602644E-01 0.2428568E+00 0.1524904E+00 0.2327651E+01 0.2253991E-01 0.6402972E-01 -0.6734523E-01 -0.3315513E-02
70 -2.798930 1.734505 -0.575186 0.1319236E+00 0.5586319E+00 0.9931250E+00 0.4217206E+01 0.1950884E-01 0.1912664E+00 -0.2428748E+00 -0.5160842E-01
71 -3.041109 1.974551 0.866364 0.1325396E+00 0.5438105E+00 0.9590545E+00 0.4365915E+01 0.4601643E-02 0.1895613E+00 -0.2431701E+00 -0.5360872E-01
73 -1.992546 2.983776 0.869836 0.1136025E+00 0.4574870E+00 0.6820472E+00 0.4013723E+01 0.1718159E-01 0.1527572E+00 -0.1911427E+00 -0.3838550E-01
74 -3.261824 3.207286 -0.098782 0.1417824E+00 0.5658595E+00 0.1114603E+01 0.4694704E+01 0.1118473E+00 0.2049992E+00 -0.2685336E+00 -0.6353434E-01
75 -2.798373 -1.862457 0.562355 0.1493847E+00 0.6259626E+00 0.1251454E+01 0.4629934E+01 0.9532868E-02 0.2250840E+00 -0.2936773E+00 -0.6859334E-01
80 -2.008318 -3.045884 -0.831028 0.1556335E+00 0.6125168E+00 0.1291278E+01 0.5066022E+01 0.3036370E-01 0.2313788E+00 -0.3096284E+00 -0.7824960E-01
81 -2.024805 -0.896094 -3.041387 0.1546033E+00 0.6042711E+00 0.1265746E+01 0.5078623E+01 0.3400232E-01 0.2285812E+00 -0.3060947E+00 -0.7751344E-01
82 -3.000872 -0.895536 -2.013422 0.1221324E+00 0.4795302E+00 0.7589569E+00 0.4320317E+01 0.2743420E-01 0.1662435E+00 -0.2126044E+00 -0.4636093E-01
85 -2.817991 -0.604946 1.831019 0.1184664E+00 0.5094833E+00 0.8033136E+00 0.3864931E+01 0.2111658E-01 0.1669605E+00 -0.2065501E+00 -0.3958965E-01
86 -1.731256 -0.550949 -1.767530 0.4641618E-01 0.1878212E+00 0.8551570E-01 0.2199467E+01 0.1844726E-01 0.4851632E-01 -0.5007732E-01 -0.1561005E-02
89 -1.825327 -0.590197 2.823690 0.1095620E+00 0.4770698E+00 0.6873816E+00 0.3623523E+01 0.2209274E-01 0.1515397E+00 -0.1838119E+00 -0.3227224E-01
95 -0.560342 -1.832334 2.805831 0.1613630E+00 0.6677523E+00 0.1466193E+01 0.4935575E+01 0.7290755E-02 0.2486146E+00 -0.3302911E+00 -0.8167654E-01
96 -0.482113 -0.463782 -0.498098 0.1857287E+00 0.5035769E+00 0.1344142E+01 0.8273308E+01 0.4189591E-02 0.2575231E+00 -0.3891520E+00 -0.1316289E+00
101 -0.497329 0.491237 0.440167 0.1806632E+00 0.4835700E+00 0.1251390E+01 0.8227540E+01 0.6927987E-02 0.2463696E+00 -0.3718468E+00 -0.1254771E+00
103 -0.572354 1.749196 1.722971 0.4420793E-01 0.1794015E+00 0.7598107E-01 0.2123020E+01 0.1483717E-01 0.4576996E-01 -0.4668954E-01 -0.9195823E-03
104 -0.056352 -3.223358 3.208776 0.2384502E+00 0.8720545E+00 0.3056535E+01 0.7245454E+01 0.3257533E-02 0.4086104E+00 -0.5992071E+00 -0.1905967E+00
105 0.616781 -2.865610 -1.817966 0.1105316E+00 0.4781456E+00 0.6963470E+00 0.3668853E+01 0.2099669E-01 0.1527845E+00 -0.1860326E+00 -0.3324811E-01
106 0.066286 -3.304860 -3.249125 0.2157232E+00 0.8036755E+00 0.2497617E+01 0.6653146E+01 0.4035476E-02 0.3567364E+00 -0.5125539E+00 -0.1558175E+00
107 -2.953254 -0.065829 0.006502 0.5512351E-02 0.2159771E-01 0.6446943E-03 0.5488247E+00 0.3131203E+01 0.4093508E-02 -0.2787589E-02 0.1305919E-02
108 -0.846225 -3.057209 -1.984862 0.1098308E+00 0.4551349E+00 0.6535791E+00 0.3813702E+01 0.5098130E-02 0.1481787E+00 -0.1825737E+00 -0.3439497E-01
109 1.855803 -2.839935 -0.568320 0.1608662E+00 0.6620623E+00 0.1450072E+01 0.4952475E+01 0.1056748E-01 0.2469623E+00 -0.3284091E+00 -0.8144678E-01
110 -0.568133 -2.807195 1.814072 0.1472865E+00 0.6137358E+00 0.1209872E+01 0.4612148E+01 0.1675243E-01 0.2202327E+00 -0.2870314E+00 -0.6679870E-01
112 1.785689 0.565571 2.776985 0.1434374E+00 0.6007511E+00 0.1148997E+01 0.4508401E+01 0.1214166E-01 0.2129763E+00 -0.2757648E+00 -0.6278852E-01
113 -0.605048 1.810821 -2.865912 0.1082883E+00 0.4674059E+00 0.6640516E+00 0.3627059E+01 0.2171547E-01 0.1485389E+00 -0.1802262E+00 -0.3168738E-01
114 -0.588916 2.804503 -1.852539 0.1158685E+00 0.4915166E+00 0.7556773E+00 0.3860856E+01 0.4393561E-02 0.1609892E+00 -0.1990993E+00 -0.3811008E-01
115 0.512948 -1.726909 1.726332 0.4499522E-01 0.1818581E+00 0.7924151E-01 0.2156873E+01 0.1542930E-01 0.4665321E-01 -0.4784190E-01 -0.1188690E-02
116 -0.514039 -1.760144 -1.759746 0.3960354E-01 0.1691721E+00 0.6702824E-01 0.1874308E+01 0.1346886E-01 0.4140705E-01 -0.4052107E-01 0.8859808E-03
119 0.534688 2.767146 1.815050 0.1391017E+00 0.5828767E+00 0.1074076E+01 0.4414930E+01 0.1093121E-01 0.2043694E+00 -0.2630197E+00 -0.5865026E-01
120 0.066731 3.223444 3.212677 0.2391545E+00 0.8729683E+00 0.3072906E+01 0.7273539E+01 0.1888384E-02 0.4100601E+00 -0.6018781E+00 -0.1918180E+00
122 -0.079907 3.264333 -3.276263 0.2159276E+00 0.8081261E+00 0.2512172E+01 0.6626960E+01 0.4416598E-02 0.3578302E+00 -0.5136288E+00 -0.1557986E+00
128 0.525422 1.744475 -1.778893 0.4181541E-01 0.1798966E+00 0.7674838E-01 0.1929675E+01 0.2094570E-01 0.4444702E-01 -0.4391988E-01 0.5271332E-03
129 0.461915 0.487739 -0.499887 0.1869312E+00 0.5115328E+00 0.1371861E+01 0.8232704E+01 0.4468139E-02 0.2607262E+00 -0.3935692E+00 -0.1328430E+00
132 0.859577 -2.983646 2.002951 0.1387478E+00 0.5506409E+00 0.1013477E+01 0.4653590E+01 0.3973616E-01 0.1985425E+00 -0.2594249E+00 -0.6088231E-01
134 0.533427 1.808717 2.787896 0.1315411E+00 0.5478716E+00 0.9485564E+00 0.4279272E+01 0.1085013E-01 0.1889991E+00 -0.2410303E+00 -0.5203119E-01
135 0.874286 2.028114 -3.083023 0.1289282E+00 0.5248734E+00 0.9034769E+00 0.4319880E+01 0.1009876E-01 0.1819535E+00 -0.2326886E+00 -0.5073514E-01
136 0.863625 3.045331 -2.016872 0.1081780E+00 0.4427963E+00 0.6266565E+00 0.3822144E+01 0.3974017E-02 0.1443174E+00 -0.1779356E+00 -0.3361828E-01
138 0.846145 -1.990368 2.997814 0.1336455E+00 0.5214526E+00 0.9218814E+00 0.4616601E+01 0.3222379E-01 0.1872146E+00 -0.2440660E+00 -0.5685140E-01
139 1.732485 -1.728110 0.513958 0.4159186E-01 0.1658561E+00 0.6446023E-01 0.2074415E+01 0.1815842E-01 0.4197827E-01 -0.4249253E-01 -0.5142581E-03
142 1.710473 -0.518538 1.720078 0.4659548E-01 0.1886632E+00 0.8633079E-01 0.2203766E+01 0.1044387E-01 0.4876761E-01 -0.5036940E-01 -0.1601798E-02
143 1.856020 -0.604501 -2.867781 0.1307078E+00 0.5523633E+00 0.9735148E+00 0.4199759E+01 0.2242197E-01 0.1887186E+00 -0.2393463E+00 -0.5062776E-01
144 1.735183 0.535862 -1.780419 0.4022889E-01 0.1728396E+00 0.7001190E-01 0.1883071E+01 0.1814544E-01 0.4236782E-01 -0.4152574E-01 0.8420818E-03
146 1.722088 1.749633 -0.565788 0.4631750E-01 0.1887553E+00 0.8551348E-01 0.2180833E+01 0.1775123E-01 0.4861105E-01 -0.5003327E-01 -0.1422218E-02
147 1.791460 2.773045 0.546659 0.1319834E+00 0.5541233E+00 0.9607225E+00 0.4254733E+01 0.9829983E-02 0.1905892E+00 -0.2426475E+00 -0.5205835E-01
148 1.998444 3.049645 -0.861388 0.1598028E+00 0.6214110E+00 0.1354650E+01 0.5218452E+01 0.3942771E-01 0.2386853E+00 -0.3220179E+00 -0.8333255E-01
149 1.982054 -0.844458 2.992661 0.1388835E+00 0.5468118E+00 0.1008458E+01 0.4693821E+01 0.4333296E-01 0.1980785E+00 -0.2594540E+00 -0.6137554E-01
150 2.824037 -1.823929 -0.559112 0.1667181E+00 0.6863345E+00 0.1563828E+01 0.5070476E+01 0.1018477E-01 0.2593909E+00 -0.3471981E+00 -0.8780724E-01
151 3.001542 -1.987523 0.855408 0.1251462E+00 0.4935734E+00 0.8058257E+00 0.4371435E+01 0.2508575E-01 0.1721633E+00 -0.2209331E+00 -0.4876990E-01
152 2.764592 1.823609 0.549712 0.1231330E+00 0.5130809E+00 0.8216528E+00 0.4093089E+01 0.1064097E-01 0.1730171E+00 -0.2177639E+00 -0.4474683E-01
153 3.188454 3.234067 0.078745 0.2379916E+00 0.8725667E+00 0.3048910E+01 0.7218008E+01 0.2256362E-02 0.4078525E+00 -0.5975634E+00 -0.1897108E+00
154 2.823849 -0.577053 -1.826687 0.1016939E+00 0.4427778E+00 0.5844556E+00 0.3448144E+01 0.2664047E-01 0.1374114E+00 -0.1641283E+00 -0.2671693E-01
155 2.985838 -0.841859 2.001460 0.1474389E+00 0.5806112E+00 0.1150991E+01 0.4883688E+01 0.4692589E-01 0.2149154E+00 -0.2846780E+00 -0.6976258E-01
156 3.285578 -0.051507 -3.261232 0.2143979E+00 0.7996357E+00 0.2466622E+01 0.6618434E+01 0.2203508E-02 0.3537866E+00 -0.5076643E+00 -0.1538777E+00
157 3.186011 0.086185 3.203145 0.2389942E+00 0.8765452E+00 0.3078832E+01 0.7235767E+01 0.1468311E-02 0.4103607E+00 -0.6015851E+00 -0.1912244E+00
158 3.029556 0.878479 -2.002547 0.1017465E+00 0.4217069E+00 0.5538710E+00 0.3623557E+01 0.4064852E-02 0.1339544E+00 -0.1624822E+00 -0.2852772E-01
160 -3.833873 4.289950 -0.819336 0.3362834E+00 -0.1739727E+01 0.6349745E+01 -0.6441313E+01 0.1494083E-02 0.1769674E+00 -0.7888666E+00 -0.6118992E+00
161 -3.263594 -0.084609 3.272835 0.2163554E+00 0.8056467E+00 0.2513092E+01 0.6669318E+01 0.2287338E-02 0.3581542E+00 -0.5148967E+00 -0.1567425E+00
162 -3.241110 0.016789 -3.229135 0.2384982E+00 0.8747958E+00 0.3065203E+01 0.7225175E+01 0.1581462E-02 0.4091557E+00 -0.5996124E+00 -0.1904567E+00
163 -1.777354 0.538530 1.732120 0.3928838E-01 0.1683731E+00 0.6586820E-01 0.1858293E+01 0.1627111E-01 0.4109911E-01 -0.4010496E-01 0.9941538E-03
164 -2.798353 0.504923 -1.837233 0.1394803E+00 0.5725237E+00 0.1062432E+01 0.4515176E+01 0.1061056E-01 0.2031308E+00 -0.2631308E+00 -0.5999992E-01
165 -1.812301 -2.819971 0.564240 0.1258693E+00 0.5200357E+00 0.8541835E+00 0.4189026E+01 0.1104722E-01 0.1774411E+00 -0.2248732E+00 -0.4743215E-01
166 -1.846872 0.537588 -2.855004 0.1599068E+00 0.6583555E+00 0.1428288E+01 0.4930956E+01 0.1125831E-01 0.2449893E+00 -0.3253898E+00 -0.8040046E-01
167 -2.006455 0.864798 3.043792 0.1117125E+00 0.4593697E+00 0.6730500E+00 0.3887052E+01 0.5451204E-02 0.1509614E+00 -0.1870803E+00 -0.3611893E-01
169 -1.830598 2.760468 -0.575359 0.1481736E+00 0.6349308E+00 0.1282612E+01 0.4503029E+01 0.2294343E-01 0.2249515E+00 -0.2911702E+00 -0.6621877E-01
170 -0.857293 2.012383 3.033866 0.1556532E+00 0.6068566E+00 0.1280314E+01 0.5114352E+01 0.3131919E-01 0.2304627E+00 -0.3092113E+00 -0.7874855E-01
171 -0.871868 -2.047632 -3.036659 0.1122693E+00 0.4608334E+00 0.6813459E+00 0.3906945E+01 0.9565091E-02 0.1518244E+00 -0.1884403E+00 -0.3661599E-01
172 -0.872222 3.024393 2.019228 0.1548225E+00 0.6039884E+00 0.1267455E+01 0.5093013E+01 0.4497529E-01 0.2288365E+00 -0.3066758E+00 -0.7783934E-01
173 0.614593 -1.880235 -2.851096 0.1324641E+00 0.5645970E+00 0.1006810E+01 0.4201185E+01 0.1693334E-01 0.1929318E+00 -0.2447145E+00 -0.5178261E-01
174 0.452292 -0.454151 0.452461 0.1836696E+00 0.4922853E+00 0.1300326E+01 0.8307274E+01 0.1438362E-02 0.2524454E+00 -0.3818195E+00 -0.1293741E+00
175 2.027308 0.877574 -3.084584 0.1306652E+00 0.5257587E+00 0.9243267E+00 0.4409879E+01 0.5089744E-02 0.1842320E+00 -0.2370242E+00 -0.5279229E-01
176 2.015829 -2.982650 0.851057 0.1313764E+00 0.5173727E+00 0.8947619E+00 0.4522083E+01 0.2595049E-01 0.1837122E+00 -0.2380813E+00 -0.5436905E-01
177 3.018512 2.029514 -0.845266 0.1641782E+00 0.6376049E+00 0.1435677E+01 0.5320110E+01 0.3833575E-01 0.2476061E+00 -0.3358111E+00 -0.8820492E-01
178 2.762210 0.573779 1.806323 0.1504763E+00 0.6298573E+00 0.1272666E+01 0.4657484E+01 0.1594732E-01 0.2272075E+00 -0.2969506E+00 -0.6974315E-01
179 3.252152 -3.208863 -0.048205 0.2377750E+00 0.8649669E+00 0.3024451E+01 0.7270383E+01 0.2082076E-02 0.4061878E+00 -0.5961339E+00 -0.1899461E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 115 1 13 2.409400 2.411282 30
2 95 1 24 1.887389 1.887685 27
3 110 1 26 1.920761 1.921228 28
4 138 1 33 1.970813 1.971389 26
5 132 1 39 1.955450 1.956057 27
6 104 1 41 1.745928 1.745935 25
7 116 2 14 2.454441 2.456520 29
8 173 2 21 1.960077 1.960266 27
9 105 2 28 2.026981 2.027189 28
10 171 2 36 2.032336 2.032635 27
11 108 2 37 2.041383 2.041713 27
12 106 2 42 1.784882 1.784890 26
13 128 3 15 2.431810 2.433761 29
14 113 3 23 2.035089 2.035285 27
15 114 3 25 2.014809 2.014950 29
16 135 3 34 1.980384 1.980732 25
17 136 3 40 2.046703 2.047020 24
18 122 3 43 1.784350 1.784357 24
19 103 4 16 2.418013 2.419489 30
20 134 4 22 1.965523 1.965942 25
21 119 4 27 1.943376 1.943819 25
22 170 4 35 1.910719 1.911240 26
23 172 4 38 1.912426 1.912810 26
24 120 4 44 1.744849 1.744858 25
25 139 5 13 2.444435 2.445957 29
26 150 5 18 1.874834 1.875116 24
27 109 5 28 1.888425 1.888714 26
28 151 5 29 1.996281 1.996878 26
29 176 5 39 1.977806 1.978395 25
30 179 5 45 1.747158 1.747170 24
31 146 6 15 2.396478 2.398348 27
32 152 6 20 1.991436 1.991848 24
33 147 6 27 1.963755 1.964186 25
34 177 6 31 1.890016 1.890483 25
35 148 6 40 1.899984 1.900459 24
36 153 6 46 1.746651 1.746660 22
37 69 7 16 2.303405 2.305008 27
38 70 7 19 1.961419 1.961738 24
39 169 7 25 1.918576 1.918873 25
40 71 7 32 1.971833 1.972210 24
41 73 7 38 2.031797 2.032126 26
42 74 7 47 1.942250 1.943616 24
43 60 8 14 2.425799 2.427420 27
44 75 8 17 1.916670 1.917039 25
45 165 8 26 1.983131 1.983530 24
46 61 8 30 1.925691 1.926250 25
47 80 8 37 1.910868 1.911395 25
48 62 8 48 1.746123 1.746131 23
49 86 9 14 2.396826 2.398601 27
50 164 9 19 1.945830 1.946155 25
51 166 9 23 1.890578 1.890881 26
52 82 9 30 2.006214 2.006839 24
53 81 9 36 1.913411 1.913948 25
54 162 9 49 1.745785 1.745794 22
55 163 10 16 2.459102 2.460898 29
56 85 10 17 2.001224 2.001494 25
57 89 10 24 2.030725 2.030933 28
58 66 10 32 1.984100 1.984261 25
59 167 10 35 2.034180 2.034511 25
60 161 10 50 1.783771 1.783774 22
61 142 11 13 2.395773 2.397572 29
62 178 11 20 1.912267 1.912728 26
63 112 11 22 1.931160 1.931610 28
64 155 11 29 1.931237 1.931823 25
65 149 11 33 1.954929 1.955534 25
66 157 11 51 1.744974 1.744982 22
67 144 12 15 2.446598 2.448609 28
68 154 12 18 2.059668 2.059867 25
69 143 12 21 1.965680 1.965864 25
70 158 12 31 2.070807 2.071144 27
71 175 12 34 1.975488 1.975795 25
72 156 12 52 1.787243 1.787251 23
73 174 13 53 1.704331 1.704338 23
74 96 14 53 1.699163 1.699167 23
75 129 15 53 1.695754 1.695760 22
76 101 16 53 1.710704 1.710714 23
77 107 17 19 3.276989 3.282017 35
78 160 47 54 0.976398 0.976547 20

Timing

Factor
Cpu 291870.60
System 772.41
Elapsed 294381.00


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