GENERAL INFO

Title: /AsMoW As01Mo06W05O39-0H-iso-20160360
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115622
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo6O39W5
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 1.01
System 0.04
Elapsed 1.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.08
System 0.04
Elapsed 1.55

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.28

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.83
System 0.05
Elapsed 2.39

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -342.0007 eV
Kinetic Energy 407.0344 eV
Coulomb (Steric+OrbInt) Energy -80.3614 eV
XC Energy -370.7527 eV
Solvation -58.4114 eV
Total Bonding Energy -444.4918 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000077536
Orthogonalized Fragments: 0.00038545671014
SCF: 0.00023501399326

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
2.78414602 1.77385222 -0.85642997 3.41049748

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.14043594 -5.68754228 0.66031724 15.30472997 3.72492086 11.83570597

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.537115 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.940 41.178 228.856 318.975
Internal Energy (kcal.mol-1): 0.889 0.889 118.248 120.025
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 214.934 220.896
G (kJ.mol-1 // kcal.mol-1) -42780.2 // -10224.7

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.089413 -0.019611 3.567553
Mo 0.158881 -0.028521 -3.590119
Mo -0.121060 3.632611 -0.019615
Mo -2.554546 1.826169 -1.762094
Mo 2.572771 1.762391 1.934219
Mo 2.570006 -1.830626 -1.827050
As -0.070935 -0.119574 -0.001946
W 2.548537 -1.817911 1.868661
W 2.588170 1.734969 -1.852974
W -2.551688 -2.055598 1.716185
W -2.528026 -2.061765 -1.721784
W -2.560882 1.852858 1.682214
O 0.962268 -0.110157 1.366895
O -1.073048 -1.496088 -0.008643
O 0.978562 -0.072765 -1.358302
O -0.979970 1.339778 -0.001464
O -2.973935 0.068388 1.582011
O 3.110093 -1.567449 0.010539
O -3.038861 0.089817 -1.564573
O 3.064132 1.717383 -0.017441
O 1.375875 -3.057166 -1.498554
O 1.157980 2.927444 1.288885
O -1.167447 -1.270852 -2.885822
O -1.112177 1.330514 2.929050
O -1.149672 1.364916 -2.942954
O -1.154877 -1.324459 2.918845
O 1.131847 2.936756 -1.321879
O 1.437053 -3.122616 1.500482
O 3.442946 0.133225 2.129575
O -3.469399 -2.190012 -0.004770
O 3.426793 0.108640 -2.196572
O -3.410941 2.273695 0.017835
O 1.500021 1.388122 3.494155
O 1.548297 -1.309920 -3.540586
O -1.455862 3.498600 1.374173
O -1.877917 -3.693055 -1.752654
O -1.885289 -3.682746 1.737121
O -1.497785 3.539165 -1.322691
O 1.581257 -1.285794 3.513686
O 1.464098 1.387054 -3.471390
O -0.230214 -0.017959 5.276570
O 3.915862 -2.707267 -2.526368
O -0.224742 -0.013475 -5.285687
O 0.250973 5.334963 0.001125
O 3.942104 -2.641508 2.560950
O 3.722647 2.881622 -2.531203
O -3.756159 2.517738 -2.825872
O -3.925550 -2.227283 2.803135
O -3.906147 -2.213241 -2.808250
O -3.731426 2.506877 2.814018
O 3.727168 2.908520 2.553372

Total CPs

Type CP Number
3,-3 51
3,+3 12
3,+1 39
3,-1 77

CP type: (3,-3) Atom

CP # x y z rho
1 0.089413 -0.019611 3.567553 0.1240649E+06
2 0.158881 -0.028521 -3.590119 0.1240649E+06
3 -0.121060 3.632611 -0.019615 0.1240650E+06
4 -2.554546 1.826169 -1.762094 0.1240649E+06
5 2.572771 1.762391 1.934219 0.1240650E+06
6 2.570006 -1.830626 -1.827050 0.1240648E+06
7 -0.070935 -0.119574 -0.001946 0.4276089E+05
8 2.548537 -1.817911 1.868661 0.4361415E+07
9 2.588170 1.734969 -1.852974 0.4361414E+07
10 -2.551688 -2.055598 1.716185 0.4361415E+07
11 -2.528026 -2.061765 -1.721784 0.4361415E+07
12 -2.560882 1.852858 1.682214 0.4361414E+07
13 0.962268 -0.110157 1.366895 0.3190340E+03
14 -1.073048 -1.496088 -0.008643 0.3190583E+03
15 0.978562 -0.072765 -1.358302 0.3190346E+03
16 -0.979970 1.339778 -0.001464 0.3190208E+03
17 -2.973935 0.068388 1.582011 0.3189911E+03
18 3.110093 -1.567449 0.010539 0.3188915E+03
19 -3.038861 0.089817 -1.564573 0.3191403E+03
20 3.064132 1.717383 -0.017441 0.3189194E+03
21 1.375875 -3.057166 -1.498554 0.3194767E+03
22 1.157980 2.927444 1.288885 0.3190053E+03
23 -1.167447 -1.270852 -2.885822 0.3188933E+03
24 -1.112177 1.330514 2.929050 0.3189503E+03
25 -1.149672 1.364916 -2.942954 0.3190149E+03
26 -1.154877 -1.324459 2.918845 0.3189149E+03
27 1.131847 2.936756 -1.321879 0.3189431E+03
28 1.437053 -3.122616 1.500482 0.3193230E+03
29 3.442946 0.133225 2.129575 0.3191130E+03
30 -3.469399 -2.190012 -0.004770 0.3188871E+03
31 3.426793 0.108640 -2.196572 0.3190376E+03
32 -3.410941 2.273695 0.017835 0.3189948E+03
33 1.500021 1.388122 3.494155 0.3190544E+03
34 1.548297 -1.309920 -3.540586 0.3190805E+03
35 -1.455862 3.498600 1.374173 0.3190146E+03
36 -1.877917 -3.693055 -1.752654 0.3192587E+03
37 -1.885289 -3.682746 1.737121 0.3192553E+03
38 -1.497785 3.539165 -1.322691 0.3190854E+03
39 1.581257 -1.285794 3.513686 0.3189958E+03
40 1.464098 1.387054 -3.471390 0.3190090E+03
41 -0.230214 -0.017959 5.276570 0.3194130E+03
42 3.915862 -2.707267 -2.526368 0.3193555E+03
43 -0.224742 -0.013475 -5.285687 0.3194136E+03
44 0.250973 5.334963 0.001125 0.3193814E+03
45 3.942104 -2.641508 2.560950 0.3192248E+03
46 3.722647 2.881622 -2.531203 0.3192620E+03
47 -3.756159 2.517738 -2.825872 0.3193689E+03
48 -3.925550 -2.227283 2.803135 0.3192277E+03
49 -3.906147 -2.213241 -2.808250 0.3192258E+03
50 -3.731426 2.506877 2.814018 0.3192478E+03
51 3.727168 2.908520 2.553372 0.3193911E+03

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -2.316082 -0.099698 -0.013025 0.5273636E-02 0.2158873E-01 0.2206444E-03 0.5099993E+00 -0.6817097E+00 0.4056882E-02 -0.2716581E-02 0.1340301E-02
87 -1.117059 -0.024889 1.593805 0.5445609E-02 0.2122244E-01 0.1630354E-03 0.5473039E+00 -0.2990136E+00 0.4021038E-02 -0.2736464E-02 0.1284573E-02
90 -1.877336 2.720145 -0.006884 0.1213704E-01 0.5544221E-01 0.1287334E-02 0.7966982E+00 -0.7376307E+00 0.1108081E-01 -0.8301076E-02 0.2779738E-02
92 -0.294243 -2.477479 -1.560252 0.3011502E-02 0.1200109E-01 0.9576497E-04 0.3606046E+00 -0.2039445E+00 0.2180500E-02 -0.1360728E-02 0.8197721E-03
93 -1.146696 0.031773 -1.583712 0.5319870E-02 0.2056429E-01 0.1552376E-03 0.5432518E+00 -0.3622506E+00 0.3892864E-02 -0.2644656E-02 0.1248208E-02
98 1.120010 1.490239 0.015373 0.4284499E-02 0.1678880E-01 0.1045121E-03 0.4639027E+00 -0.2095769E+00 0.3122649E-02 -0.2048097E-02 0.1074551E-02
115 0.029458 1.567004 -1.618360 0.4531994E-02 0.1856252E-01 0.1452946E-03 0.4607426E+00 -0.3485161E+00 0.3450110E-02 -0.2259589E-02 0.1190521E-02
116 0.060007 1.564099 1.600262 0.4541759E-02 0.1855752E-01 0.1482688E-03 0.4625231E+00 -0.3308917E+00 0.3450556E-02 -0.2261733E-02 0.1188823E-02
117 -0.260467 -2.487494 1.526423 0.2688922E-02 0.1060960E-01 0.7123218E-04 0.3377106E+00 -0.3158688E+00 0.1917557E-02 -0.1182714E-02 0.7348425E-03
157 1.935602 -0.002759 -2.719723 0.1175134E-01 0.5422313E-01 0.1315291E-02 0.7719238E+00 -0.7893204E+00 0.1078119E-01 -0.8006604E-02 0.2774589E-02
158 1.943127 0.033721 2.702659 0.1159883E-01 0.5361529E-01 0.1245382E-02 0.7638613E+00 -0.7894754E+00 0.1064233E-01 -0.7880828E-02 0.2761497E-02
159 2.340304 0.061028 0.037646 0.4144156E-02 0.1697244E-01 0.1258490E-03 0.4341059E+00 -0.3390099E+00 0.3135733E-02 -0.2028356E-02 0.1107377E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -2.903079 0.377456 0.000370 0.6634372E-02 0.2779210E-01 0.8668167E-03 0.5807976E+00 -0.2845164E+01 0.5304583E-02 -0.3661140E-02 0.1643442E-02
54 -2.180206 1.754865 -0.219042 0.2629136E-01 0.1019345E+00 0.1322878E-01 0.1571498E+01 -0.2862805E+01 0.2366366E-01 -0.2184370E-01 0.1819966E-02
57 -0.602881 -0.862750 1.519346 0.9309816E-02 0.3600724E-01 0.1110914E-02 0.7884820E+00 -0.1534984E+01 0.7184168E-02 -0.5366525E-02 0.1817643E-02
60 -2.244566 -1.829935 0.050259 0.3179273E-01 0.1345210E+00 0.2661552E-01 0.1634442E+01 -0.9424514E+01 0.3158128E-01 -0.2953231E-01 0.2048970E-02
62 -1.675590 -0.074223 0.736916 0.9881981E-02 0.3778788E-01 0.1262525E-02 0.8298520E+00 -0.1581243E+01 0.7604578E-02 -0.5762186E-02 0.1842392E-02
64 -2.977935 -0.435615 0.000348 0.5738148E-02 0.2350136E-01 0.4234376E-03 0.5392703E+00 -0.1354430E+01 0.4444959E-02 -0.3014578E-02 0.1430380E-02
71 -1.710890 -0.065504 -0.741442 0.9222080E-02 0.3529428E-01 0.1079900E-02 0.7918149E+00 -0.1551571E+01 0.7046819E-02 -0.5270068E-02 0.1776751E-02
72 -2.003275 2.916674 0.004798 0.1229483E-01 0.5730358E-01 0.1922706E-02 0.7875936E+00 -0.1149062E+01 0.1143109E-01 -0.8536293E-02 0.2894801E-02
73 -0.157638 2.218770 1.945538 0.5693178E-02 0.2365610E-01 0.6106504E-03 0.5287632E+00 -0.2392625E+01 0.4463871E-02 -0.3013715E-02 0.1450155E-02
75 0.174281 1.988954 -2.237012 0.5810864E-02 0.2409943E-01 0.6326328E-03 0.5370413E+00 -0.2316156E+01 0.4555837E-02 -0.3086818E-02 0.1469019E-02
76 -1.727449 -0.001615 2.448180 0.1166656E-01 0.5722333E-01 0.2207623E-02 0.7226781E+00 -0.1272943E+01 0.1126031E-01 -0.8214781E-02 0.3045525E-02
77 -0.527835 0.741153 1.554006 0.8697408E-02 0.3372915E-01 0.9040498E-03 0.7514917E+00 -0.1439792E+01 0.6677657E-02 -0.4923027E-02 0.1754630E-02
84 -1.769090 0.036736 -2.433819 0.1144714E-01 0.5540781E-01 0.2100195E-02 0.7231089E+00 -0.1289689E+01 0.1090405E-01 -0.7956140E-02 0.2947905E-02
85 -0.577647 -0.811870 -1.518524 0.9746295E-02 0.3748136E-01 0.1251032E-02 0.8175804E+00 -0.1592403E+01 0.7523727E-02 -0.5677115E-02 0.1846612E-02
94 -1.322599 2.337447 -0.737446 0.2482011E-01 0.9800447E-01 0.1348410E-01 0.1484932E+01 -0.5054643E+01 0.2239783E-01 -0.2029454E-01 0.2103288E-02
95 -1.084923 2.472808 0.578597 0.2604094E-01 0.1032826E+00 0.1446954E-01 0.1526442E+01 -0.3930576E+01 0.2378273E-01 -0.2174480E-01 0.2037929E-02
96 -0.228910 2.264361 -1.932073 0.5769034E-02 0.2424467E-01 0.6116914E-03 0.5274346E+00 -0.2064835E+01 0.4573591E-02 -0.3086013E-02 0.1487578E-02
99 2.031880 0.009708 -2.870169 0.1182227E-01 0.5512578E-01 0.1768732E-02 0.7669370E+00 -0.1135390E+01 0.1094921E-01 -0.8116982E-02 0.2832232E-02
101 -0.326200 -2.684453 -1.291344 0.3082118E-02 0.1226374E-01 0.1118865E-03 0.3667800E+00 -0.1294053E+01 0.2231378E-02 -0.1396820E-02 0.8345579E-03
102 -0.526191 0.756232 -1.579515 0.8230373E-02 0.3169907E-01 0.7980035E-03 0.7293441E+00 -0.1438130E+01 0.6246492E-02 -0.4568217E-02 0.1678275E-02
104 0.539849 1.486164 0.837405 0.7474257E-02 0.2916749E-01 0.6730498E-03 0.6750370E+00 -0.1436411E+01 0.5681629E-02 -0.4071385E-02 0.1610243E-02
105 0.513246 1.508581 -0.834551 0.7712011E-02 0.3035219E-01 0.7099331E-03 0.6834433E+00 -0.1408727E+01 0.5923032E-02 -0.4258016E-02 0.1665016E-02
106 2.187446 -0.076553 1.727778 0.2467726E-01 0.1000438E+00 0.1477247E-01 0.1440736E+01 -0.1184674E+02 0.2267967E-01 -0.2034838E-01 0.2331286E-02
108 2.200851 -0.289673 -1.741636 0.2454850E-01 0.9452479E-01 0.1087869E-01 0.1511619E+01 -0.2498491E+01 0.2170769E-01 -0.1978419E-01 0.1923504E-02
110 -0.281864 -2.596095 -1.823127 0.3065272E-02 0.1210174E-01 0.1216183E-03 0.3683103E+00 -0.1407357E+01 0.2202673E-02 -0.1379911E-02 0.8227616E-03
111 -0.290555 -2.702642 1.262185 0.2753002E-02 0.1079620E-01 0.8591817E-04 0.3451596E+00 -0.1288824E+01 0.1954633E-02 -0.1210217E-02 0.7444160E-03
112 -0.248097 -2.649899 1.858785 0.2786182E-02 0.1084261E-01 0.9773640E-04 0.3506132E+00 -0.1437108E+01 0.1965501E-02 -0.1220348E-02 0.7451526E-03
114 1.705441 -0.779724 -0.002944 0.8477269E-02 0.3404712E-01 0.8774710E-03 0.7133336E+00 -0.1389730E+01 0.6686477E-02 -0.4861173E-02 0.1825304E-02
119 0.207919 1.960163 2.203218 0.5694102E-02 0.2376069E-01 0.6238869E-03 0.5265782E+00 -0.2469738E+01 0.4481443E-02 -0.3022713E-02 0.1458730E-02
124 1.715299 0.729879 0.041325 0.6800137E-02 0.2632466E-01 0.5316633E-03 0.6389200E+00 -0.1402253E+01 0.5088249E-02 -0.3595334E-02 0.1492915E-02
128 1.435325 -0.844934 -2.279599 0.2615908E-01 0.1024299E+00 0.1327264E-01 0.1550805E+01 -0.2772727E+01 0.2369034E-01 -0.2177322E-01 0.1917124E-02
129 1.188350 -0.668462 2.448613 0.2945117E-01 0.1229317E+00 0.2253877E-01 0.1574419E+01 -0.1429130E+02 0.2855303E-01 -0.2637314E-01 0.2179893E-02
139 1.372529 0.739100 2.274640 0.2332890E-01 0.8988109E-01 0.1063136E-01 0.1460277E+01 -0.3385855E+01 0.2044898E-01 -0.1842770E-01 0.2021288E-02
141 1.737060 -2.748570 -0.002269 0.7316037E-02 0.3304571E-01 0.1081690E-02 0.5749428E+00 -0.1824155E+01 0.6299259E-02 -0.4337091E-02 0.1962168E-02
143 3.042840 0.074481 0.244105 0.5128673E-02 0.2089014E-01 0.4762457E-03 0.5031301E+00 -0.2351614E+01 0.3919625E-02 -0.2616716E-02 0.1302909E-02
144 1.769323 2.503462 -0.013123 0.1216984E-01 0.6062863E-01 0.2453818E-02 0.7318303E+00 -0.1255392E+01 0.1195352E-01 -0.8749875E-02 0.3203641E-02
152 1.327096 0.728737 -2.299621 0.2562203E-01 0.1000378E+00 0.1383292E-01 0.1533928E+01 -0.4348455E+01 0.2306675E-01 -0.2112405E-01 0.1942699E-02
154 2.053287 0.040352 2.859684 0.1168482E-01 0.5464948E-01 0.1722210E-02 0.7586892E+00 -0.1133511E+01 0.1083583E-01 -0.8009287E-02 0.2826541E-02
160 3.020806 0.064325 -0.231630 0.5185814E-02 0.2101632E-01 0.5199545E-03 0.5094302E+00 -0.3541292E+01 0.3948818E-02 -0.2643556E-02 0.1305262E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -0.541529 -0.673222 -3.203882 0.1281597E+00 0.5446605E+00 0.8954686E+00 0.4121667E+01 0.2393996E-01 0.1843146E+00 -0.2324642E+00 -0.4814951E-01
56 -2.781172 -0.928592 -1.634426 0.7031697E-01 0.2920925E+00 0.2361175E+00 0.2826136E+01 0.6022121E-02 0.8307762E-01 -0.9313213E-01 -0.1005451E-01
58 -3.272669 -2.142369 -2.307210 0.2290391E+00 0.8522447E+00 0.2844564E+01 0.6932633E+01 0.2129058E-01 0.3882199E+00 -0.5633787E+00 -0.1751588E+00
59 -3.009652 -2.121963 -0.801895 0.1365332E+00 0.5209143E+00 0.9546375E+00 0.4788992E+01 0.4506167E-01 0.1907630E+00 -0.2512974E+00 -0.6053440E-01
61 -3.293969 -2.147461 2.302114 0.2297467E+00 0.8523856E+00 0.2857902E+01 0.6967215E+01 0.2176517E-01 0.3895124E+00 -0.5659283E+00 -0.1764160E+00
63 -2.759822 -0.936330 1.641767 0.7917949E-01 0.3346867E+00 0.3140255E+00 0.3006048E+01 0.4244004E-02 0.9770129E-01 -0.1117309E+00 -0.1402961E-01
65 -2.928064 0.201382 0.002174 0.6663078E-02 0.2682442E-01 0.1039199E-02 0.6060954E+00 0.1818234E+01 0.5148159E-02 -0.3590215E-02 0.1557945E-02
66 -3.192608 2.206271 2.292585 0.2328550E+00 0.8649993E+00 0.2938664E+01 0.7021123E+01 0.6466320E-02 0.3972193E+00 -0.5781888E+00 -0.1809695E+00
67 -1.736876 1.554404 -0.865098 0.4328626E-01 0.1766031E+00 0.7521224E-01 0.2082243E+01 0.1567987E-01 0.4475597E-01 -0.4536115E-01 -0.6051829E-03
68 -3.196135 2.196354 -2.328781 0.2214963E+00 0.8070762E+00 0.2593790E+01 0.6923238E+01 0.5003474E-02 0.3673286E+00 -0.5328881E+00 -0.1655595E+00
69 -2.984404 2.054560 -0.818218 0.1105127E+00 0.4280287E+00 0.5965670E+00 0.4097263E+01 0.3421493E-01 0.1444109E+00 -0.1818146E+00 -0.3740370E-01
70 -2.998081 2.070873 0.787935 0.1538203E+00 0.5984062E+00 0.1254855E+01 0.5085179E+01 0.5157940E-01 0.2265262E+00 -0.3034508E+00 -0.7692461E-01
74 -1.734331 1.564651 0.823086 0.5046371E-01 0.2023340E+00 0.1031801E+00 0.2346981E+01 0.1571537E-01 0.5350876E-01 -0.5643401E-01 -0.2925253E-02
78 -1.964008 2.712155 1.508156 0.1224579E+00 0.4845037E+00 0.7687577E+00 0.4294976E+01 0.2489876E-01 0.1674561E+00 -0.2137863E+00 -0.4633018E-01
79 -0.008773 2.110159 -2.093952 0.5884176E-02 0.2354449E-01 0.8090357E-03 0.5613065E+00 0.1746425E+01 0.4474734E-02 -0.3063347E-02 0.1411387E-02
80 -1.803014 -1.630295 -2.327621 0.1334540E+00 0.5537037E+00 0.9809143E+00 0.4337323E+01 0.1379945E-01 0.1923503E+00 -0.2462746E+00 -0.5392434E-01
81 -1.764849 -1.734807 -0.847163 0.5598489E-01 0.2238069E+00 0.1335259E+00 0.2522654E+01 0.1720250E-01 0.6082563E-01 -0.6569953E-01 -0.4873902E-02
82 -1.776197 -1.732210 0.836811 0.5311665E-01 0.2114233E+00 0.1175048E+00 0.2446309E+01 0.1959312E-01 0.5678751E-01 -0.6071918E-01 -0.3931675E-02
83 -1.809229 -1.655427 2.341475 0.1252512E+00 0.5169849E+00 0.8516075E+00 0.4179316E+01 0.1624617E-01 0.1761910E+00 -0.2231357E+00 -0.4694472E-01
86 -1.787542 1.566873 2.332322 0.1264599E+00 0.5237289E+00 0.8697886E+00 0.4192064E+01 0.9212575E-02 0.1787675E+00 -0.2266028E+00 -0.4783529E-01
88 -1.806360 1.569771 -2.375121 0.1495394E+00 0.6135756E+00 0.1222783E+01 0.4731560E+01 0.2330265E-01 0.2232280E+00 -0.2930621E+00 -0.6983410E-01
89 -1.989438 2.712252 -1.517176 0.1015505E+00 0.3991701E+00 0.5010118E+00 0.3815857E+01 0.2121684E-01 0.1299940E+00 -0.1601955E+00 -0.3020149E-01
91 -0.244342 -3.314198 -1.615204 0.3924092E-02 0.1493637E-01 0.3969653E-03 0.4504017E+00 0.2277952E+00 0.2769702E-02 -0.1805311E-02 0.9643905E-03
97 -0.849836 3.562236 -0.705343 0.1514034E+00 0.5887723E+00 0.1194785E+01 0.5033754E+01 0.6049475E-01 0.2216177E+00 -0.2960423E+00 -0.7442460E-01
100 -0.219272 -3.351930 1.609092 0.3586217E-02 0.1336823E-01 0.3182064E-03 0.4331122E+00 0.1969758E+00 0.2469285E-02 -0.1596514E-02 0.8727713E-03
103 -0.529627 0.693597 -3.231994 0.1093531E+00 0.4480527E+00 0.6139358E+00 0.3845941E+01 0.2587455E-02 0.1464748E+00 -0.1809364E+00 -0.3446162E-01
107 -0.547025 0.683509 3.212805 0.1402892E+00 0.5825748E+00 0.1068071E+01 0.4480246E+01 0.1739380E-01 0.2058491E+00 -0.2660544E+00 -0.6020537E-01
109 3.001705 -0.808222 -2.013160 0.8108013E-01 0.3282191E+00 0.3131964E+00 0.3188893E+01 0.1034523E-01 0.9831385E-01 -0.1145729E+00 -0.1625906E-01
113 -0.510429 0.581954 -0.000616 0.1776075E+00 0.4586632E+00 0.1159924E+01 0.8431172E+01 0.3971840E-02 0.2375717E+00 -0.3604776E+00 -0.1229059E+00
118 0.025658 2.083570 2.069058 0.5754038E-02 0.2312609E-01 0.7623549E-03 0.5505526E+00 0.2232889E+01 0.4384854E-02 -0.2988185E-02 0.1396669E-02
120 1.720098 -0.947663 1.583945 0.4807989E-01 0.1892736E+00 0.9108132E-01 0.2314527E+01 0.1838785E-01 0.4979888E-01 -0.5227936E-01 -0.2480488E-02
121 -0.569924 -0.698310 3.209374 0.1392395E+00 0.5920458E+00 0.1073690E+01 0.4353734E+01 0.3133218E-01 0.2060747E+00 -0.2641380E+00 -0.5806327E-01
122 0.554047 -0.051297 -2.427372 0.4684951E-01 0.1933676E+00 0.9157683E-01 0.2169724E+01 0.9140369E-02 0.4970937E-01 -0.5107683E-01 -0.1367467E-02
123 -0.045228 -0.020361 -4.495194 0.2263699E+00 0.8310885E+00 0.2740896E+01 0.6971566E+01 0.1620794E-02 0.3799309E+00 -0.5520897E+00 -0.1721588E+00
125 1.748558 0.813289 -1.576172 0.3930518E-01 0.1533338E+00 0.5467751E-01 0.2042012E+01 0.4154608E-01 0.3860185E-01 -0.3887026E-01 -0.2684102E-03
126 -0.559098 -0.781148 -0.005981 0.1840456E+00 0.4841675E+00 0.1264674E+01 0.8475394E+01 0.2775419E-01 0.2516742E+00 -0.3823065E+00 -0.1306323E+00
127 -0.541538 2.441001 -0.010031 0.3899691E-01 0.1620400E+00 0.5985851E-01 0.1907105E+01 0.1422371E-01 0.3988280E-01 -0.3925561E-01 0.6271972E-03
130 0.895363 -0.702716 -3.542421 0.1535984E+00 0.6009344E+00 0.1235672E+01 0.5051618E+01 0.8555618E-01 0.2266429E+00 -0.3030521E+00 -0.7640926E-01
131 0.432023 -0.098274 -0.656378 0.1792889E+00 0.4662575E+00 0.1197395E+01 0.8425122E+01 0.3274290E-02 0.2413877E+00 -0.3662111E+00 -0.1248234E+00
132 0.424389 -0.117106 0.658280 0.1795057E+00 0.4677834E+00 0.1202174E+01 0.8414569E+01 0.6795989E-02 0.2419721E+00 -0.3669983E+00 -0.1250262E+00
133 0.513995 -0.066567 2.420867 0.4796304E-01 0.1965387E+00 0.9601946E-01 0.2219948E+01 0.1865436E-01 0.5093585E-01 -0.5273704E-01 -0.1801182E-02
134 0.877222 -0.682550 3.515416 0.1301474E+00 0.5128310E+00 0.8632160E+00 0.4491224E+01 0.7378836E-01 0.1814401E+00 -0.2346725E+00 -0.5323237E-01
135 0.848266 0.715467 -3.504404 0.1397852E+00 0.5405663E+00 0.9972380E+00 0.4799540E+01 0.5990661E-01 0.1981973E+00 -0.2612530E+00 -0.6305571E-01
136 0.833132 0.715596 3.506189 0.1189880E+00 0.4621229E+00 0.7025857E+00 0.4292341E+01 0.4587837E-01 0.1596700E+00 -0.2038093E+00 -0.4413930E-01
137 0.541784 3.249366 -0.696156 0.1334700E+00 0.5525066E+00 0.9620556E+00 0.4347589E+01 0.1945634E-01 0.1921707E+00 -0.2462149E+00 -0.5404410E-01
138 0.552168 3.244213 0.661202 0.1258739E+00 0.5210979E+00 0.8471888E+00 0.4180739E+01 0.1029496E-01 0.1776236E+00 -0.2249727E+00 -0.4734910E-01
140 1.742208 -0.937073 -1.562937 0.4259717E-01 0.1713955E+00 0.7219492E-01 0.2088888E+01 0.1322531E-01 0.4348366E-01 -0.4411845E-01 -0.6347883E-03
142 3.029277 0.069857 -0.060621 0.5200847E-02 0.2061369E-01 0.5924596E-03 0.5218923E+00 0.3236697E+01 0.3883870E-02 -0.2614318E-02 0.1269552E-02
145 1.472875 -3.013859 -0.003277 0.7711882E-02 0.3164103E-01 0.1733426E-02 0.6555862E+00 0.4769107E+00 0.6137815E-02 -0.4365372E-02 0.1772443E-02
146 3.288363 -2.297938 -2.201703 0.2190588E+00 0.8015179E+00 0.2547032E+01 0.6843862E+01 0.1648050E-01 0.3621479E+00 -0.5239163E+00 -0.1617684E+00
147 1.809675 2.362206 -1.559520 0.1330085E+00 0.5599964E+00 0.9816437E+00 0.4264750E+01 0.9198006E-02 0.1928429E+00 -0.2456868E+00 -0.5284383E-01
148 1.822035 2.364128 1.578097 0.1312489E+00 0.5519123E+00 0.9359096E+00 0.4232232E+01 0.1678497E-01 0.1893112E+00 -0.2406444E+00 -0.5133317E-01
149 1.928622 -2.483334 -1.653122 0.2243170E+00 0.8517102E+00 0.2756553E+01 0.6700258E+01 0.2029572E-01 0.3797300E+00 -0.5465324E+00 -0.1668024E+00
150 2.830633 -1.684535 0.878233 0.1346222E+00 0.5479160E+00 0.9820370E+00 0.4447270E+01 0.7795821E-02 0.1928498E+00 -0.2487206E+00 -0.5587077E-01
151 1.947030 -2.521467 1.669826 0.2340555E+00 0.8995198E+00 0.3056272E+01 0.6809794E+01 0.1219976E-01 0.4051510E+00 -0.5854220E+00 -0.1802710E+00
153 1.740419 0.806597 1.627305 0.3228800E-01 0.1317030E+00 0.3689399E-01 0.1712981E+01 0.6782428E-01 0.3135071E-01 -0.2977566E-01 0.1575051E-02
155 1.981583 1.539635 -2.696811 0.1237646E+00 0.4835059E+00 0.7809072E+00 0.4380653E+01 0.2574525E-01 0.1688373E+00 -0.2167981E+00 -0.4796082E-01
156 1.994800 1.552394 2.744608 0.1393600E+00 0.5397101E+00 0.9942040E+00 0.4782810E+01 0.5541458E-01 0.1975071E+00 -0.2600867E+00 -0.6257960E-01
161 2.836940 -1.692700 -0.853099 0.1346230E+00 0.5463424E+00 0.9649573E+00 0.4460127E+01 0.1227995E-01 0.1925886E+00 -0.2485916E+00 -0.5600298E-01
162 3.003795 -0.785570 1.998003 0.8323508E-01 0.3342261E+00 0.3304240E+00 0.3271524E+01 0.5544335E-02 0.1012639E+00 -0.1189713E+00 -0.1770736E-01
163 3.201121 2.353982 -2.219986 0.2360440E+00 0.8593748E+00 0.2984588E+01 0.7229120E+01 0.5198592E-02 0.4020843E+00 -0.5893249E+00 -0.1872406E+00
164 3.189408 2.374135 2.265232 0.2255942E+00 0.8043373E+00 0.2660185E+01 0.7162337E+01 0.7666988E-02 0.3740952E+00 -0.5471060E+00 -0.1730108E+00
165 3.300792 -2.261988 2.243089 0.2294180E+00 0.8491204E+00 0.2843605E+01 0.6977339E+01 0.1842192E-01 0.3883784E+00 -0.5644768E+00 -0.1760983E+00
166 3.018490 0.888978 2.028580 0.1676109E+00 0.6502584E+00 0.1487266E+01 0.5399636E+01 0.5553229E-01 0.2546747E+00 -0.3467848E+00 -0.9211008E-01
167 2.824222 1.725063 -0.869356 0.1568264E+00 0.6505274E+00 0.1383949E+01 0.4831101E+01 0.2297669E-01 0.2393697E+00 -0.3161076E+00 -0.7673786E-01
168 -3.020825 -2.119444 0.794008 0.1391283E+00 0.5298231E+00 0.9939067E+00 0.4858567E+01 0.4499294E-01 0.1955614E+00 -0.2586670E+00 -0.6310563E-01
169 0.076910 4.541374 -0.008412 0.2242579E+00 0.8088189E+00 0.2646732E+01 0.7052472E+01 0.8719501E-03 0.3724770E+00 -0.5427493E+00 -0.1702723E+00
170 -2.767645 0.892405 1.626653 0.1852754E+00 0.7590278E+00 0.1955938E+01 0.5466613E+01 0.1912422E-01 0.2993926E+00 -0.4090283E+00 -0.1096357E+00
171 -2.797412 0.899094 -1.653283 0.1836946E+00 0.7412665E+00 0.1875683E+01 0.5518224E+01 0.2266137E-01 0.2939809E+00 -0.4026451E+00 -0.1086642E+00
172 -2.189920 -2.932667 1.727017 0.2302822E+00 0.8879664E+00 0.2951325E+01 0.6714040E+01 0.1251755E-01 0.3964045E+00 -0.5708174E+00 -0.1744129E+00
173 -0.825926 3.539852 0.712051 0.1381559E+00 0.5355653E+00 0.9742505E+00 0.4750612E+01 0.5064802E-01 0.1952718E+00 -0.2566523E+00 -0.6138051E-01
174 -0.079622 -0.018848 4.480064 0.2263193E+00 0.8306765E+00 0.2739659E+01 0.6972425E+01 0.8951009E-03 0.3797723E+00 -0.5518756E+00 -0.1721032E+00
175 2.027987 -1.540245 -2.712845 0.1011848E+00 0.3834670E+00 0.4862503E+00 0.3948302E+01 0.2567642E-01 0.1269963E+00 -0.1581259E+00 -0.3112957E-01
176 2.813143 1.736100 0.905931 0.1100921E+00 0.4552489E+00 0.6301449E+00 0.3827876E+01 0.8896134E-02 0.1484847E+00 -0.1831571E+00 -0.3467244E-01
177 2.028681 -1.521377 2.729125 0.1307813E+00 0.4991876E+00 0.8707905E+00 0.4651488E+01 0.3049102E-01 0.1799465E+00 -0.2350961E+00 -0.5514959E-01
178 3.022156 0.857059 -2.031731 0.1768081E+00 0.6882516E+00 0.1693843E+01 0.5576600E+01 0.4628550E-01 0.2746296E+00 -0.3771963E+00 -0.1025667E+00
179 -2.175941 -2.941953 -1.737927 0.2315494E+00 0.8845196E+00 0.2965698E+01 0.6802132E+01 0.1089608E-01 0.3981124E+00 -0.5750948E+00 -0.1769825E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 133 1 13 2.369171 2.370781 28
2 107 1 24 1.916858 1.917477 26
3 121 1 26 1.916170 1.916718 26
4 136 1 33 1.994220 1.995005 26
5 134 1 39 1.957478 1.958287 26
6 174 1 41 1.738649 1.738670 22
7 132 2 13 1.715029 1.715065 22
8 126 2 14 1.702664 1.702711 23
9 131 2 15 1.715615 1.715653 21
10 113 2 16 1.719318 1.719335 23
11 122 3 15 2.377992 2.379736 28
12 55 3 23 1.948992 1.949535 27
13 103 3 25 2.018118 2.018793 27
14 130 3 34 1.890744 1.891388 26
15 135 3 40 1.929129 1.929859 25
16 123 3 43 1.738488 1.738514 23
17 127 4 16 2.448497 2.450385 29
18 138 4 22 1.960963 1.961598 26
19 137 4 27 1.936461 1.937048 27
20 173 4 35 1.934503 1.935186 24
21 97 4 38 1.897923 1.898534 26
22 169 4 44 1.742653 1.742671 23
23 120 5 13 2.384206 2.386083 29
24 150 5 18 1.957217 1.957672 26
25 151 5 28 1.753057 1.753087 24
26 162 5 29 2.162169 2.162729 28
27 177 5 39 1.981132 1.981676 25
28 165 5 45 1.760570 1.760594 23
29 125 6 15 2.470514 2.472246 29
30 167 6 20 1.896320 1.896809 25
31 147 6 27 1.961436 1.961895 28
32 178 6 31 1.861798 1.862183 22
33 155 6 40 2.000963 2.001560 27
34 163 6 46 1.749812 1.749824 24
35 67 7 16 2.411573 2.412974 31
36 171 7 19 1.813420 1.813804 22
37 88 7 25 1.892315 1.892843 26
38 69 7 32 2.025300 2.026017 25
39 89 7 38 2.060139 2.060865 29
40 68 7 47 1.747503 1.747529 24
41 82 8 14 2.339756 2.342113 31
42 63 8 17 2.169703 2.170060 28
43 83 8 26 1.982936 1.983384 27
44 168 8 30 1.954980 1.955614 24
45 172 8 37 1.758448 1.758470 22
46 61 8 48 1.760237 1.760262 24
47 81 9 14 2.317715 2.320004 30
48 56 9 19 2.216974 2.217462 28
49 80 9 23 1.957474 1.957913 27
50 59 9 30 1.962337 1.962976 27
51 179 9 36 1.756332 1.756345 22
52 58 9 49 1.761412 1.761433 24
53 74 10 16 2.365863 2.367436 31
54 170 10 17 1.834390 1.834696 22
55 86 10 24 1.981461 1.981823 28
56 70 10 32 1.915689 1.916168 26
57 78 10 35 2.006097 2.006665 29
58 66 10 50 1.754678 1.754695 25
59 153 11 13 2.534169 2.535661 34
60 176 11 20 2.013067 2.013717 25
61 148 11 22 1.943049 1.943784 27
62 166 11 29 1.857297 1.857886 22
63 156 11 33 1.929837 1.930454 27
64 164 11 51 1.740572 1.740593 23
65 140 12 15 2.417126 2.418777 29
66 161 12 18 1.933310 1.933867 28
67 149 12 21 1.743061 1.743193 24
68 109 12 31 2.152065 2.152831 29
69 175 12 34 2.061851 2.062517 25
70 146 12 42 1.751820 1.751860 24
71 65 17 19 3.147327 3.164617 35
72 142 18 20 3.285272 3.290622 35
73 145 21 28 3.000374 3.010186 34
74 91 21 36 3.325069 3.328914 37
75 118 22 24 3.223963 3.226939 35
76 79 25 27 3.209968 3.212576 35
77 100 28 37 3.377528 3.380451 37

Timing

Factor
Cpu 215107.22
System 426.18
Elapsed 216662.85


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