GENERAL INFO

Title: /AsMoW As01Mo06W05O39-3H-iso-11808
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115808
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsMo6O39W5
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: -4
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 0.70
System 0.03
Elapsed 1.20

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.44
System 0.06
Elapsed 1.97

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.06
Elapsed 2.01

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.90
System 0.05
Elapsed 1.28

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.43
System 0.06
Elapsed 2.93

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -358.1789 eV
Kinetic Energy 408.7418 eV
Coulomb (Steric+OrbInt) Energy -115.2419 eV
XC Energy -361.5403 eV
Solvation -18.6962 eV
Total Bonding Energy -444.9155 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000077687
Orthogonalized Fragments: 0.00039877207771
SCF: 0.00023904772969

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
1.05745871 -2.30636238 -2.62541059 3.65106931

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.02856392 1.30752119 -2.58798577 10.06511453 15.04634286 -3.03655061

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.433670 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.944 41.119 225.653 315.716
Internal Energy (kcal.mol-1): 0.889 0.889 139.073 140.851
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 219.778 225.740
G (kJ.mol-1 // kcal.mol-1) -42729.9 // -10212.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.085343 -2.572613 2.489004
W 0.132583 2.518423 -2.503472
W -0.068889 2.543158 2.535774
W -2.569854 -0.080484 -2.558167
W -2.521949 0.122772 2.606552
As -0.066931 -0.052846 -0.045720
Mo 2.501226 -2.604997 -0.008792
Mo 2.590891 2.525704 -0.053126
Mo -2.582508 2.535130 0.151114
Mo -2.693128 -2.502217 -0.106127
Mo 2.575485 -0.200772 2.599606
Mo 2.624379 0.104904 -2.576426
O 0.939721 -1.023872 0.934246
O -1.083371 -0.985833 -1.015706
O 0.954755 0.939334 -0.984200
O -0.973587 0.958157 1.004549
O -3.029555 -1.144365 1.218407
O 3.076706 -1.119039 -1.118238
O -3.018890 1.102053 -1.105233
O 3.003753 1.210649 1.213275
O 1.371689 -1.249867 -3.099359
O 1.142114 1.194049 2.998809
O -1.148580 1.074720 -3.014861
O -1.145050 -1.128914 3.030675
O -1.177214 2.944165 -1.175648
O -1.180002 -2.987980 1.164185
O 1.101426 3.050912 1.111544
O 1.240909 -3.094749 -1.177444
O 3.429259 -1.457624 1.569958
O -3.534349 -1.516357 -1.471939
O 3.428722 1.546713 -1.478576
O -3.442931 1.495619 1.548199
O 1.461126 -1.486135 3.451136
O 1.529506 1.461705 -3.417588
O -1.529630 1.561965 3.424698
O -1.907596 -1.611306 -3.538309
O -1.624799 -3.555817 -1.393093
O -1.544579 3.412317 1.498330
O 1.548729 -3.398508 1.559666
O 1.507609 3.389296 -1.535384
O -0.227061 -3.762426 3.710033
O 3.894780 -0.101334 -3.721689
O -0.198331 3.688594 -3.737361
O 0.226166 3.776653 3.717415
O 3.784172 -3.750417 -0.202502
O 3.744984 3.766036 0.253017
O -3.781085 3.718286 -0.204098
O -3.906126 -3.662360 0.277852
O -3.803670 0.378832 -3.685571
O -3.712900 -0.186981 3.824915
O 3.728784 0.175887 3.823251
H -1.598542 -2.354709 -2.959300
H -0.650728 -3.424212 -1.250563
H 1.173217 -1.970296 -2.425418

Total CPs

Type CP Number
3,-3 54
3,+1 40
3,+3 11
3,-1 82

CP type: (3,-3) Atom

CP # x y z rho
1 0.085343 -2.572613 2.489004 0.4361414E+07
2 0.132583 2.518423 -2.503472 0.4361414E+07
3 -0.068889 2.543158 2.535774 0.4361414E+07
4 -2.569854 -0.080484 -2.558167 0.4361414E+07
5 -2.521949 0.122772 2.606552 0.4361414E+07
6 -0.066931 -0.052846 -0.045720 0.4276081E+05
7 2.501226 -2.604997 -0.008792 0.1240648E+06
8 2.590891 2.525704 -0.053126 0.1240649E+06
9 -2.582508 2.535130 0.151114 0.1240648E+06
10 -2.693128 -2.502217 -0.106127 0.1240649E+06
11 2.575485 -0.200772 2.599606 0.1240649E+06
12 2.624379 0.104904 -2.576426 0.1240649E+06
13 0.939721 -1.023872 0.934246 0.3190225E+03
14 -1.083371 -0.985833 -1.015706 0.3190804E+03
15 0.954755 0.939334 -0.984200 0.3190223E+03
16 -0.973587 0.958157 1.004549 0.3189954E+03
17 -3.029555 -1.144365 1.218407 0.3189433E+03
18 3.076706 -1.119039 -1.118238 0.3189934E+03
19 -3.018890 1.102053 -1.105233 0.3189425E+03
20 3.003753 1.210649 1.213275 0.3190313E+03
21 1.371689 -1.249867 -3.099359 0.3188253E+03
22 1.142114 1.194049 2.998809 0.3189584E+03
23 -1.148580 1.074720 -3.014861 0.3188852E+03
24 -1.145050 -1.128914 3.030675 0.3188822E+03
25 -1.177214 2.944165 -1.175648 0.3189315E+03
26 -1.180002 -2.987980 1.164185 0.3189425E+03
27 1.101426 3.050912 1.111544 0.3189405E+03
28 1.240909 -3.094749 -1.177444 0.3193029E+03
29 3.429259 -1.457624 1.569958 0.3191867E+03
30 -3.534349 -1.516357 -1.471939 0.3190767E+03
31 3.428722 1.546713 -1.478576 0.3191086E+03
32 -3.442931 1.495619 1.548199 0.3190411E+03
33 1.461126 -1.486135 3.451136 0.3190458E+03
34 1.529506 1.461705 -3.417588 0.3190469E+03
35 -1.529630 1.561965 3.424698 0.3189753E+03
36 -1.907596 -1.611306 -3.538309 0.3187468E+03
37 -1.624799 -3.555817 -1.393093 0.3187998E+03
38 -1.544579 3.412317 1.498330 0.3190620E+03
39 1.548729 -3.398508 1.559666 0.3190189E+03
40 1.507609 3.389296 -1.535384 0.3190447E+03
41 -0.227061 -3.762426 3.710033 0.3193598E+03
42 3.894780 -0.101334 -3.721689 0.3194946E+03
43 -0.198331 3.688594 -3.737361 0.3193673E+03
44 0.226166 3.776653 3.717415 0.3193541E+03
45 3.784172 -3.750417 -0.202502 0.3194635E+03
46 3.744984 3.766036 0.253017 0.3195031E+03
47 -3.781085 3.718286 -0.204098 0.3195066E+03
48 -3.906126 -3.662360 0.277852 0.3195049E+03
49 -3.803670 0.378832 -3.685571 0.3193578E+03
50 -3.712900 -0.186981 3.824915 0.3193638E+03
51 3.728784 0.175887 3.823251 0.3194946E+03
52 -1.598542 -2.354709 -2.959300 0.4475838E+00
53 -0.650728 -3.424212 -1.250563 0.4468852E+00
54 1.173217 -1.970296 -2.425418 0.4322144E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -0.554866 0.521648 -1.664578 0.9596252E-02 0.3746661E-01 0.1164510E-02 0.7970242E+00 -0.1492645E+01 0.7488676E-02 -0.5610700E-02 0.1877976E-02
57 -2.931228 0.174407 0.243595 0.5611215E-02 0.2347131E-01 0.5839658E-03 0.5202005E+00 -0.2207824E+01 0.4420626E-02 -0.2973424E-02 0.1447201E-02
58 0.481187 -0.775130 -1.768742 0.5760551E-02 0.2234214E-01 0.4838947E-03 0.5709461E+00 -0.1772121E+01 0.4255196E-02 -0.2924858E-02 0.1330338E-02
59 -2.219351 -2.204331 -2.045853 0.1084672E-01 0.4823233E-01 0.1536907E-02 0.7593452E+00 -0.1258821E+01 0.9564764E-02 -0.7071444E-02 0.2493320E-02
62 -1.761817 -1.734254 1.772113 0.1218076E-01 0.6101196E-01 0.2485902E-02 0.7283200E+00 -0.1257888E+01 0.1202017E-01 -0.8787349E-02 0.3232820E-02
64 -1.536129 -2.041459 -1.942681 0.1073175E-01 0.4731424E-01 0.1516101E-02 0.7604531E+00 -0.1277933E+01 0.9384885E-02 -0.6941209E-02 0.2443676E-02
66 -2.921025 -0.208244 -0.132518 0.5650628E-02 0.2352830E-01 0.5983255E-03 0.5250297E+00 -0.2463116E+01 0.4436093E-02 -0.2990113E-02 0.1445981E-02
68 -1.693742 0.563016 -0.466973 0.9765261E-02 0.3771906E-01 0.1204622E-02 0.8150646E+00 -0.1519037E+01 0.7567488E-02 -0.5705211E-02 0.1862277E-02
69 -1.287269 2.160822 1.188839 0.2794542E-01 0.1139429E+00 0.1904976E-01 0.1556361E+01 -0.9006255E+01 0.2637949E-01 -0.2427326E-01 0.2106227E-02
70 -0.585729 1.615660 -0.524444 0.9020893E-02 0.3478155E-01 0.9933088E-03 0.7744859E+00 -0.1477932E+01 0.6919334E-02 -0.5143280E-02 0.1776053E-02
77 2.171133 1.112393 -1.323835 0.2539773E-01 0.1019617E+00 0.1496010E-01 0.1483090E+01 -0.6893234E+01 0.2329439E-01 -0.2109835E-01 0.2196041E-02
79 -1.760239 1.680859 -1.744756 0.1203995E-01 0.5986976E-01 0.2397333E-02 0.7279695E+00 -0.1260702E+01 0.1179427E-01 -0.8621093E-02 0.3173173E-02
82 -0.633424 -1.662259 0.490527 0.9230783E-02 0.3519654E-01 0.1058983E-02 0.7952630E+00 -0.1531830E+01 0.7032360E-02 -0.5265587E-02 0.1766774E-02
84 -1.708378 -0.540871 0.562785 0.8965037E-02 0.3410181E-01 0.9766680E-03 0.7817883E+00 -0.1508221E+01 0.6794485E-02 -0.5063518E-02 0.1730968E-02
85 -0.533415 -0.557325 1.664650 0.8981011E-02 0.3517806E-01 0.9666084E-03 0.7601220E+00 -0.1421774E+01 0.6977161E-02 -0.5159807E-02 0.1817354E-02
89 -2.183484 1.313371 1.158844 0.2749495E-01 0.1097002E+00 0.1673653E-01 0.1573357E+01 -0.4542050E+01 0.2547493E-01 -0.2352481E-01 0.1950117E-02
95 0.062543 -2.964465 0.023645 0.4753475E-02 0.1860122E-01 0.4132282E-03 0.4978407E+00 -0.3766000E+01 0.3486055E-02 -0.2321805E-02 0.1164250E-02
97 -2.286779 -1.250510 -1.196957 0.2881178E-01 0.1191575E+00 0.2079390E-01 0.1565941E+01 -0.8693460E+01 0.2763431E-01 -0.2547925E-01 0.2155057E-02
107 0.556380 0.460064 1.675708 0.8001041E-02 0.3142949E-01 0.7799662E-03 0.7017568E+00 -0.1434073E+01 0.6157243E-02 -0.4457113E-02 0.1700130E-02
108 1.679273 -0.543463 -0.540367 0.8240670E-02 0.3227727E-01 0.8136573E-03 0.7177733E+00 -0.1421802E+01 0.6344868E-02 -0.4620419E-02 0.1724449E-02
109 1.669037 0.504568 0.560548 0.7301027E-02 0.2841524E-01 0.6353701E-03 0.6663492E+00 -0.1429462E+01 0.5524809E-02 -0.3945809E-02 0.1579000E-02
110 2.174711 -1.427130 1.035828 0.2407323E-01 0.9323942E-01 0.1090999E-01 0.1483329E+01 -0.2743937E+01 0.2130260E-01 -0.1929535E-01 0.2007255E-02
112 -1.174324 1.288737 2.191823 0.2914971E-01 0.1181424E+00 0.2007323E-01 0.1610391E+01 -0.6259103E+01 0.2761770E-01 -0.2569981E-01 0.1917889E-02
113 0.184160 -0.150958 2.941270 0.5348315E-02 0.2213018E-01 0.5151444E-03 0.5093189E+00 -0.2125313E+01 0.4158002E-02 -0.2783459E-02 0.1374544E-02
114 0.504705 1.676266 0.490043 0.8180868E-02 0.3221671E-01 0.8003554E-03 0.7104458E+00 -0.1409278E+01 0.6323127E-02 -0.4592078E-02 0.1731050E-02
115 1.733242 1.798496 1.743351 0.1217804E-01 0.6052602E-01 0.2476727E-02 0.7338941E+00 -0.1274693E+01 0.1193849E-01 -0.8745476E-02 0.3193015E-02
119 -0.324395 -1.282017 -2.691682 0.3605701E-02 0.1418447E-01 0.1564765E-03 0.4118914E+00 -0.1378462E+01 0.2607515E-02 -0.1668911E-02 0.9386035E-03
120 0.394147 -1.779328 -0.732308 0.6759060E-02 0.2582868E-01 0.6686182E-03 0.6446462E+00 -0.1860307E+01 0.4998545E-02 -0.3539920E-02 0.1458625E-02
122 -0.246828 2.907540 0.179746 0.5592719E-02 0.2339968E-01 0.5683899E-03 0.5189294E+00 -0.2064973E+01 0.4405896E-02 -0.2961872E-02 0.1444024E-02
124 0.166152 2.902921 -0.216919 0.5646158E-02 0.2338141E-01 0.5965403E-03 0.5276317E+00 -0.2420575E+01 0.4410934E-02 -0.2976515E-02 0.1434419E-02
129 -0.170401 -2.301630 -1.118653 0.6815344E-02 0.2668100E-01 0.7147246E-03 0.6327381E+00 -0.1832603E+01 0.5150254E-02 -0.3630257E-02 0.1519996E-02
130 1.420763 1.002447 -2.161644 0.2757156E-01 0.1105889E+00 0.1579125E-01 0.1567968E+01 -0.3057525E+01 0.2565647E-01 -0.2366573E-01 0.1990747E-02
138 0.335291 -1.610361 -1.634500 0.5641104E-02 0.2213251E-01 0.4846993E-03 0.5565737E+00 -0.1828371E+01 0.4202018E-02 -0.2870907E-02 0.1331110E-02
144 1.987316 -1.963004 1.982086 0.1185248E-01 0.5460213E-01 0.1581524E-02 0.7775927E+00 -0.1027671E+01 0.1086945E-01 -0.8088363E-02 0.2781085E-02
150 1.913144 -1.794917 -1.728718 0.1409444E-01 0.6645922E-01 0.3400582E-02 0.8527159E+00 -0.1408004E+01 0.1343782E-01 -0.1026084E-01 0.3176984E-02
152 1.335351 -1.105318 2.152286 0.2583761E-01 0.1019761E+00 0.1381291E-01 0.1525932E+01 -0.3501356E+01 0.2347972E-01 -0.2146540E-01 0.2014316E-02
153 1.442664 2.130703 -1.002788 0.2618722E-01 0.1025118E+00 0.1234549E-01 0.1552345E+01 -0.2304807E+01 0.2371587E-01 -0.2180379E-01 0.1912079E-02
156 2.964649 -0.127955 0.216361 0.4921266E-02 0.2004645E-01 0.4419918E-03 0.4894448E+00 -0.2463471E+01 0.3749893E-02 -0.2488174E-02 0.1261720E-02
159 1.411699 -2.194219 1.000623 0.2843763E-01 0.1134053E+00 0.1613112E-01 0.1609912E+01 -0.2715752E+01 0.2650808E-01 -0.2466482E-01 0.1843253E-02
170 2.951395 0.147479 -0.062856 0.4981609E-02 0.2026689E-01 0.5134597E-03 0.4940553E+00 -0.8822341E+01 0.3795022E-02 -0.2523321E-02 0.1271701E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 0.992548 -1.170174 -1.227889 0.4348263E-02 0.1675207E-01 0.1300930E-03 0.4765090E+00 -0.5030258E+00 0.3124616E-02 -0.2061215E-02 0.1063401E-02
61 1.971186 -1.947002 1.963827 0.1185216E-01 0.5450035E-01 0.1505550E-02 0.7790100E+00 -0.9702712E+00 0.1085240E-01 -0.8079722E-02 0.2772683E-02
75 -1.144827 1.106464 -1.111649 0.5592504E-02 0.2177512E-01 0.1728019E-03 0.5576091E+00 -0.2257559E+00 0.4135103E-02 -0.2826427E-02 0.1308676E-02
83 -1.916828 -1.996228 -1.902939 0.1017611E-01 0.4584724E-01 0.8425401E-03 0.7182404E+00 -0.6167450E+00 0.9013262E-02 -0.6564714E-02 0.2448547E-02
87 -2.357702 0.015109 0.090673 0.4943223E-02 0.2034083E-01 0.2013461E-03 0.4859536E+00 -0.3673500E+00 0.3802001E-02 -0.2518794E-02 0.1283207E-02
94 -1.162042 -1.109827 1.125512 0.5375738E-02 0.2086954E-01 0.1574858E-03 0.5447082E+00 -0.1734084E+00 0.3951915E-02 -0.2686445E-02 0.1265470E-02
102 -0.084555 -2.390689 -0.174254 0.4009767E-02 0.1599136E-01 0.1140852E-03 0.4361068E+00 -0.4001293E+00 0.2955808E-02 -0.1913776E-02 0.1042033E-02
105 -0.025468 2.275455 -0.002551 0.4743209E-02 0.1938593E-01 0.1700429E-03 0.4759708E+00 -0.3190523E+00 0.3615453E-02 -0.2384422E-02 0.1231030E-02
117 0.072803 -0.044756 2.319947 0.4614111E-02 0.1888037E-01 0.1649445E-03 0.4667483E+00 -0.3877440E+00 0.3513910E-02 -0.2307729E-02 0.1206181E-02
125 1.113654 1.064994 1.081012 0.4592928E-02 0.1793250E-01 0.1196007E-03 0.4876651E+00 -0.2502954E+00 0.3353128E-02 -0.2223130E-02 0.1129998E-02
155 2.323183 0.007725 0.061023 0.4165113E-02 0.1689966E-01 0.1311492E-03 0.4396562E+00 -0.3396401E+00 0.3126195E-02 -0.2027475E-02 0.1098720E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
60 -1.894759 -2.740384 0.559236 0.1045340E+00 0.4315141E+00 0.5628011E+00 0.3704369E+01 0.1602516E-01 0.1385227E+00 -0.1691668E+00 -0.3064413E-01
63 -3.118376 -1.968862 -0.831710 0.1560983E+00 0.6129780E+00 0.1288674E+01 0.5087430E+01 0.9035204E-01 0.2320998E+00 -0.3109551E+00 -0.7885527E-01
65 -3.061264 -0.836957 -1.972389 0.1123111E+00 0.4290429E+00 0.6211537E+00 0.4199041E+01 0.1653107E-02 0.1465725E+00 -0.1858843E+00 -0.3931180E-01
67 -3.223474 3.167792 -0.038136 0.2371748E+00 0.8533876E+00 0.2984217E+01 0.7338056E+01 0.2269598E-02 0.4031565E+00 -0.5929661E+00 -0.1898096E+00
71 -3.237379 0.166770 -3.167830 0.2464019E+00 0.9173952E+00 0.3322036E+01 0.7274396E+01 0.3689102E-02 0.4309615E+00 -0.6325742E+00 -0.2016127E+00
72 -2.930655 -0.039920 0.034731 0.5694112E-02 0.2297082E-01 0.7350738E-03 0.5446864E+00 0.2197022E+01 0.4349799E-02 -0.2956893E-02 0.1392906E-02
73 -3.166323 -0.044035 3.265726 0.2476571E+00 0.9087284E+00 0.3322199E+01 0.7406226E+01 0.1599325E-02 0.4318817E+00 -0.6365814E+00 -0.2046996E+00
74 -1.789139 -0.521269 -1.743762 0.5535323E-01 0.2225114E+00 0.1299146E+00 0.2489807E+01 0.1814984E-01 0.6016902E-01 -0.6471017E-01 -0.4541157E-02
76 -2.993121 0.851290 2.032336 0.1361598E+00 0.5353068E+00 0.9696112E+00 0.4639008E+01 0.3582014E-01 0.1926883E+00 -0.2515499E+00 -0.5886162E-01
78 -3.341308 -3.123064 0.098199 0.2365631E+00 0.8606239E+00 0.2994613E+01 0.7245105E+01 0.1656666E-02 0.4032419E+00 -0.5913279E+00 -0.1880859E+00
80 -2.850620 -1.783480 0.595449 0.1357495E+00 0.5700602E+00 0.1011194E+01 0.4334338E+01 0.1766255E-01 0.1979614E+00 -0.2534078E+00 -0.5544638E-01
81 -3.016836 1.972911 0.887687 0.1351131E+00 0.5244578E+00 0.9312971E+00 0.4674460E+01 0.5038271E-01 0.1895578E+00 -0.2480012E+00 -0.5844339E-01
86 -0.262048 -1.406773 -3.251466 0.4222427E-02 0.1602590E-01 0.4417342E-03 0.4743088E+00 0.7488013E-01 0.2987700E-02 -0.1968927E-02 0.1018774E-02
88 -2.775532 -0.550380 1.863637 0.1375654E+00 0.5774196E+00 0.1059257E+01 0.4374921E+01 0.1042082E-01 0.2014935E+00 -0.2586320E+00 -0.5713857E-01
90 -2.794935 1.774034 -0.510755 0.1265170E+00 0.5316510E+00 0.8664172E+00 0.4132706E+01 0.1091607E-01 0.1801567E+00 -0.2274007E+00 -0.4724397E-01
91 -1.746244 1.713440 0.568005 0.4361507E-01 0.1814948E+00 0.7751420E-01 0.2051839E+01 0.1291757E-01 0.4576572E-01 -0.4615774E-01 -0.3920216E-03
92 -1.640644 -2.747770 -2.387479 0.2489516E-01 0.7842314E-01 0.2268642E-01 0.1865064E+01 0.3360710E-01 0.1916486E-01 -0.1872394E-01 0.4409219E-03
93 -1.853001 -1.707043 -0.546122 0.4522541E-01 0.1859395E+00 0.8376762E-01 0.2127547E+01 0.1770720E-01 0.4747303E-01 -0.4846120E-01 -0.9881668E-03
96 -2.211535 -0.907666 -3.049510 0.1485000E+00 0.5652596E+00 0.1155927E+01 0.5076638E+01 0.1253542E+00 0.2137774E+00 -0.2862398E+00 -0.7246246E-01
98 -2.020410 2.979410 0.863450 0.1449445E+00 0.5699025E+00 0.1097291E+01 0.4835952E+01 0.6275598E-01 0.2098180E+00 -0.2771603E+00 -0.6734234E-01
99 -1.807919 0.537655 -2.786339 0.1598886E+00 0.6661566E+00 0.1454293E+01 0.4872287E+01 0.1610228E-01 0.2462638E+00 -0.3259885E+00 -0.7972470E-01
100 -1.713738 0.530134 1.766738 0.4903894E-01 0.1969915E+00 0.9600479E-01 0.2298269E+01 0.1274963E-01 0.5169606E-01 -0.5414425E-01 -0.2448187E-02
101 -1.982086 0.888213 3.024232 0.1476442E+00 0.5830053E+00 0.1162755E+01 0.4874928E+01 0.4409002E-01 0.2155887E+00 -0.2854262E+00 -0.6983743E-01
103 -0.545957 1.749697 -2.759755 0.1208655E+00 0.5100669E+00 0.7999339E+00 0.3991691E+01 0.1240396E-01 0.1698457E+00 -0.2121747E+00 -0.4232898E-01
104 -1.838306 2.733322 -0.546198 0.1204065E+00 0.5048691E+00 0.7772941E+00 0.4007290E+01 0.9412594E-02 0.1684430E+00 -0.2106688E+00 -0.4222577E-01
106 -1.785038 -0.546876 2.814977 0.1515154E+00 0.6356461E+00 0.1299840E+01 0.4668305E+01 0.1694146E-01 0.2295822E+00 -0.3002530E+00 -0.7067073E-01
111 -0.869410 -3.451680 -1.280505 0.3238809E+00 -0.1683001E+01 0.5859203E+01 -0.6254190E+01 0.4605203E-02 0.1580752E+00 -0.7369005E+00 -0.5788254E+00
116 -0.845273 2.011695 2.988990 0.1330767E+00 0.5249540E+00 0.9260709E+00 0.4553323E+01 0.2963958E-01 0.1870876E+00 -0.2429366E+00 -0.5584904E-01
118 -0.565635 -1.801242 2.762375 0.1289023E+00 0.5392811E+00 0.9152072E+00 0.4203061E+01 0.1300022E-01 0.1843232E+00 -0.2338260E+00 -0.4950288E-01
121 0.870690 1.944097 -2.971823 0.1318987E+00 0.5167390E+00 0.9026658E+00 0.4557672E+01 0.3070101E-01 0.1842534E+00 -0.2393221E+00 -0.5506870E-01
123 -0.502898 0.432968 0.459880 0.1782297E+00 0.4747587E+00 0.1206148E+01 0.8192954E+01 0.5276692E-02 0.2411963E+00 -0.3637029E+00 -0.1225066E+00
126 0.010284 -3.295750 -1.228824 0.2493761E-01 0.8355036E-01 0.2586373E-01 0.1755589E+01 0.5458323E-02 0.2003673E-01 -0.1918587E-01 0.8508604E-03
127 -0.594419 -2.775846 1.778805 0.1637708E+00 0.6858083E+00 0.1530271E+01 0.4925735E+01 0.2481914E-01 0.2550560E+00 -0.3386599E+00 -0.8360389E-01
128 -0.082697 -3.216165 3.149539 0.2465743E+00 0.9100265E+00 0.3306710E+01 0.7341849E+01 0.3200206E-02 0.4300577E+00 -0.6326087E+00 -0.2025510E+00
131 -0.513485 1.714402 1.732870 0.4843774E-01 0.1945562E+00 0.9362238E-01 0.2279683E+01 0.1338276E-01 0.5090630E-01 -0.5317355E-01 -0.2267256E-02
132 -0.566475 2.727781 -1.791916 0.1496712E+00 0.6287015E+00 0.1264568E+01 0.4624509E+01 0.1428111E-01 0.2259267E+00 -0.2946781E+00 -0.6875137E-01
133 -0.849992 2.984887 1.974950 0.1235511E+00 0.4855343E+00 0.7839262E+00 0.4349818E+01 0.1892660E-01 0.1689218E+00 -0.2164600E+00 -0.4753822E-01
134 -0.045485 3.151162 -3.171087 0.2470769E+00 0.9153913E+00 0.3330828E+01 0.7323633E+01 0.1880649E-02 0.4318981E+00 -0.6349484E+00 -0.2030503E+00
135 -0.016356 2.909560 -0.044495 0.5702915E-02 0.2280624E-01 0.7449481E-03 0.5500315E+00 0.1917434E+01 0.4323714E-02 -0.2945866E-02 0.1377847E-02
136 0.089899 3.210524 3.175150 0.2465472E+00 0.9032456E+00 0.3286267E+01 0.7395611E+01 0.2623967E-02 0.4288765E+00 -0.6319416E+00 -0.2030651E+00
137 0.243427 -1.161047 -1.927613 0.6204496E-02 0.2445186E-01 0.9120362E-03 0.5903987E+00 0.3078760E+00 0.4676825E-02 -0.3240684E-02 0.1436141E-02
139 -0.562231 -0.500064 -0.513417 0.1908971E+00 0.5227283E+00 0.1420933E+01 0.8343267E+01 0.2027626E-01 0.2688406E+00 -0.4069992E+00 -0.1381586E+00
140 0.415823 -0.521554 0.426383 0.1821614E+00 0.4872917E+00 0.1272914E+01 0.8277859E+01 0.2688230E-02 0.2492875E+00 -0.3767520E+00 -0.1274645E+00
141 0.530421 1.688808 -1.707700 0.5380608E-01 0.2171712E+00 0.1207079E+00 0.2433305E+01 0.1234622E-01 0.5821369E-01 -0.6213458E-01 -0.3920892E-02
142 0.423142 0.425641 -0.498545 0.1829657E+00 0.4926080E+00 0.1292201E+01 0.8248868E+01 0.3791067E-02 0.2514121E+00 -0.3796722E+00 -0.1282601E+00
143 0.865161 -2.994513 1.982626 0.1518245E+00 0.5936348E+00 0.1223708E+01 0.5015682E+01 0.5537644E-01 0.2230010E+00 -0.2975932E+00 -0.7459225E-01
145 0.128482 -2.000270 -1.059473 0.7251632E-02 0.2763426E-01 0.1215032E-02 0.6774724E+00 0.6269016E+00 0.5385770E-02 -0.3862976E-02 0.1522795E-02
146 0.814433 -1.985154 2.980100 0.1238731E+00 0.4875279E+00 0.7896450E+00 0.4350862E+01 0.2107685E-01 0.1696366E+00 -0.2173912E+00 -0.4775461E-01
147 0.556240 2.797567 1.772706 0.1505402E+00 0.6263383E+00 0.1275527E+01 0.4686965E+01 0.1260494E-01 0.2267075E+00 -0.2968303E+00 -0.7012288E-01
148 0.578857 1.817065 2.767701 0.1672481E+00 0.6986311E+00 0.1602171E+01 0.5007649E+01 0.1928814E-01 0.2622093E+00 -0.3497609E+00 -0.8755154E-01
149 0.867428 2.966095 -1.976139 0.1621014E+00 0.6367584E+00 0.1418344E+01 0.5215348E+01 0.6010818E-01 0.2444979E+00 -0.3298062E+00 -0.8530832E-01
151 1.215708 -2.331612 -2.000282 0.4696764E-01 0.1268992E+00 0.9257636E-01 0.3320107E+01 0.1162657E-01 0.3870483E-01 -0.4568485E-01 -0.6980022E-02
154 1.724414 -0.602730 1.734799 0.3693044E-01 0.1534226E+00 0.5226944E-01 0.1839492E+01 0.2750492E-01 0.3732959E-01 -0.3630352E-01 0.1026067E-02
157 1.825673 -2.859387 -0.628987 0.2000977E+00 0.7646953E+00 0.2160557E+01 0.6168716E+01 0.6624632E-02 0.3239987E+00 -0.4568236E+00 -0.1328249E+00
158 1.990419 -3.000500 0.818824 0.1177290E+00 0.4514852E+00 0.6856125E+00 0.4316271E+01 0.2854067E-01 0.1564447E+00 -0.2000181E+00 -0.4357342E-01
160 1.688132 -1.781104 0.454385 0.4299820E-01 0.1758001E+00 0.7449177E-01 0.2068607E+01 0.2075980E-01 0.4445256E-01 -0.4495511E-01 -0.5025460E-03
161 1.801064 2.784760 0.561215 0.1247560E+00 0.5195124E+00 0.8353832E+00 0.4131612E+01 0.2670814E-02 0.1760197E+00 -0.2221613E+00 -0.4614162E-01
162 2.006857 2.959348 -0.828978 0.1091816E+00 0.4258139E+00 0.5855346E+00 0.4036226E+01 0.2234236E-01 0.1425807E+00 -0.1787079E+00 -0.3612722E-01
163 1.963502 -0.620033 -2.821520 0.1453994E+00 0.5493067E+00 0.1082519E+01 0.5043544E+01 0.1172900E+00 0.2069866E+00 -0.2766466E+00 -0.6965996E-01
164 1.972934 -0.879247 3.031541 0.1487691E+00 0.5779679E+00 0.1153208E+01 0.4980016E+01 0.5563611E-01 0.2162567E+00 -0.2880214E+00 -0.7176473E-01
165 1.756172 0.514137 -1.749946 0.3896713E-01 0.1610357E+00 0.5905520E-01 0.1916557E+01 0.2569598E-01 0.3969903E-01 -0.3913914E-01 0.5598862E-03
166 1.818495 0.530788 2.792251 0.1028455E+00 0.4322473E+00 0.5530649E+00 0.3599067E+01 0.1329407E-01 0.1368615E+00 -0.1656612E+00 -0.2879969E-01
167 2.033997 0.821874 -2.999913 0.1370591E+00 0.5372835E+00 0.9721624E+00 0.4672934E+01 0.5194692E-01 0.1941593E+00 -0.2539978E+00 -0.5983848E-01
168 2.788112 -1.816151 -0.594376 0.1321039E+00 0.5385957E+00 0.9288463E+00 0.4384060E+01 0.1091642E-01 0.1881508E+00 -0.2416527E+00 -0.5350186E-01
169 1.738635 1.702127 -0.511059 0.3827787E-01 0.1572677E+00 0.5644186E-01 0.1904963E+01 0.1235745E-01 0.3869417E-01 -0.3807141E-01 0.6227620E-03
171 3.013343 1.997216 -0.808385 0.1422810E+00 0.5548596E+00 0.1050589E+01 0.4815874E+01 0.4853188E-01 0.2038155E+00 -0.2689161E+00 -0.6510062E-01
172 2.953387 0.101865 -0.015674 0.4982383E-02 0.2005015E-01 0.5347482E-03 0.4995252E+00 0.8661336E+01 0.3759006E-02 -0.2505475E-02 0.1253531E-02
173 2.782241 0.540095 1.867482 0.1067901E+00 0.4423569E+00 0.5947172E+00 0.3744485E+01 0.1476203E-01 0.1427427E+00 -0.1748963E+00 -0.3215353E-01
174 3.029287 0.861594 -1.984552 0.1216543E+00 0.4888511E+00 0.7651435E+00 0.4210324E+01 0.3336051E-01 0.1672344E+00 -0.2122561E+00 -0.4502165E-01
175 3.187343 -3.217686 -0.111193 0.2315090E+00 0.8385760E+00 0.2845911E+01 0.7172721E+01 0.9812304E-02 0.3903823E+00 -0.5711206E+00 -0.1807383E+00
176 2.967617 -1.993921 0.816404 0.7903866E-01 0.3126504E+00 0.2907976E+00 0.3208388E+01 0.5250434E-02 0.9390439E-01 -0.1096462E+00 -0.1574179E-01
177 2.790947 1.824722 0.618486 0.1559835E+00 0.6569146E+00 0.1366243E+01 0.4741350E+01 0.3375787E-01 0.2392634E+00 -0.3142981E+00 -0.7503470E-01
178 3.208041 3.189465 0.109734 0.2370311E+00 0.8446767E+00 0.2960178E+01 0.7406249E+01 0.1600882E-02 0.4014413E+00 -0.5917135E+00 -0.1902722E+00
179 2.841806 -0.543792 -1.804451 0.1273226E+00 0.5166883E+00 0.8509597E+00 0.4297609E+01 0.1413167E-01 0.1786366E+00 -0.2281010E+00 -0.4946449E-01
180 3.013469 -0.867809 2.040814 0.1767537E+00 0.6830318E+00 0.1667811E+01 0.5616337E+01 0.6768004E-01 0.2736777E+00 -0.3765974E+00 -0.1029197E+00
181 3.192280 0.000462 3.253968 0.2360423E+00 0.8420656E+00 0.2934558E+01 0.7377632E+01 0.4309917E-02 0.3991963E+00 -0.5878763E+00 -0.1886799E+00
182 3.304022 -0.004924 -3.189020 0.2363402E+00 0.8427715E+00 0.2941730E+01 0.7386965E+01 0.9394672E-03 0.3998587E+00 -0.5890246E+00 -0.1891659E+00
183 -2.794767 0.547667 -1.779689 0.1448462E+00 0.6124890E+00 0.1191529E+01 0.4494626E+01 0.5793259E-02 0.2167860E+00 -0.2804498E+00 -0.6366379E-01
184 -2.104004 -3.040999 -0.769257 0.1279185E+00 0.4593823E+00 0.7828633E+00 0.4871483E+01 0.1169717E+00 0.1698084E+00 -0.2247713E+00 -0.5496286E-01
185 0.501182 -1.759876 1.675119 0.5198153E-01 0.2092587E+00 0.1108037E+00 0.2384211E+01 0.1598875E-01 0.5566466E-01 -0.5901464E-01 -0.3349982E-02
186 -1.667087 -2.185962 -3.087766 0.3231820E+00 -0.1659227E+01 0.5833529E+01 -0.6321006E+01 0.1755250E-02 0.1604614E+00 -0.7357295E+00 -0.5752681E+00
187 1.218351 -1.806953 -2.575170 0.3082991E+00 -0.1531533E+01 0.5235533E+01 -0.6330535E+01 0.4593537E-02 0.1487205E+00 -0.6803244E+00 -0.5316039E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 185 1 13 2.354959 2.356627 30
2 118 1 24 1.972699 1.973039 25
3 127 1 26 1.878502 1.879015 26
4 146 1 33 1.999728 2.000407 28
5 143 1 39 1.920227 1.920863 27
6 128 1 41 1.733253 1.733260 23
7 140 2 13 1.707797 1.707814 22
8 139 2 14 1.686561 1.686609 22
9 142 2 15 1.705581 1.705594 22
10 123 2 16 1.716746 1.716752 21
11 141 3 15 2.340444 2.342149 30
12 103 3 23 1.996791 1.997153 26
13 132 3 25 1.913097 1.913576 28
14 121 3 34 1.975767 1.976413 26
15 149 3 40 1.893756 1.894302 27
16 134 3 43 1.732421 1.732431 25
17 131 4 16 2.382300 2.384044 32
18 148 4 22 1.871102 1.871497 28
19 147 4 27 1.912036 1.912470 28
20 116 4 35 1.971469 1.972093 26
21 133 4 38 2.002346 2.003020 27
22 136 4 44 1.733448 1.733456 24
23 160 5 13 2.414037 2.415574 29
24 168 5 18 1.941679 1.942200 25
25 157 5 28 1.787177 1.787335 24
26 176 5 29 2.161056 2.161899 29
27 158 5 39 1.999243 2.000122 25
28 175 5 45 1.730739 1.730766 24
29 169 6 15 2.461790 2.463426 29
30 177 6 20 1.871790 1.872323 29
31 161 6 27 1.962347 1.962914 28
32 171 6 31 1.921534 1.922286 27
33 162 6 40 2.028885 2.029693 26
34 178 6 46 1.721650 1.721663 24
35 91 7 16 2.409113 2.410544 31
36 90 7 19 1.955133 1.955719 28
37 104 7 25 1.975464 1.975996 25
38 81 7 32 1.942359 1.943120 27
39 98 7 38 1.913568 1.914306 27
40 67 7 47 1.721227 1.721246 23
41 93 8 14 2.391249 2.393431 28
42 80 8 17 1.926483 1.927152 26
43 60 8 26 2.034505 2.035029 26
44 63 8 30 1.882821 1.883531 26
45 184 8 37 1.976785 1.978355 28
46 78 8 48 1.721840 1.721862 23
47 74 9 14 2.325612 2.327498 30
48 183 9 19 1.926408 1.926844 27
49 99 9 23 1.887614 1.887966 27
50 65 9 30 2.042516 2.043071 27
51 96 9 36 1.934601 1.936075 25
52 71 9 49 1.733296 1.733304 23
53 100 10 16 2.379434 2.381084 28
54 88 10 17 1.946856 1.947327 27
55 106 10 24 1.908520 1.908985 26
56 76 10 32 1.962913 1.963556 27
57 101 10 35 1.930113 1.930733 26
58 73 10 50 1.731681 1.731686 23
59 154 11 13 2.475206 2.476885 29
60 173 11 20 2.024213 2.024783 28
61 166 11 22 2.039471 2.040087 25
62 180 11 29 1.835424 1.835957 24
63 164 11 33 1.902382 1.903060 25
64 181 11 51 1.723159 1.723178 22
65 165 12 15 2.453385 2.455022 29
66 179 12 18 1.956770 1.957467 27
67 163 12 21 1.917836 1.919298 26
68 174 12 31 1.982689 1.983535 27
69 167 12 34 1.935771 1.936559 25
70 182 12 42 1.722811 1.722824 23
71 137 14 21 3.230889 3.265686 35
72 145 14 28 3.142605 3.148257 35
73 72 17 19 3.231998 3.239419 35
74 172 18 20 3.296775 3.307927 35
75 86 21 36 3.328217 3.333087 35
76 187 21 54 1.006284 1.006387 19
77 135 25 27 3.230302 3.236960 35
78 126 28 53 1.921505 1.922973 26
79 151 28 54 1.681195 1.685260 23
80 186 36 52 0.991673 0.991805 22
81 92 37 52 1.973918 1.986231 26
82 111 37 53 0.993202 0.993348 22

Timing

Factor
Cpu 217418.19
System 658.24
Elapsed 219104.99


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