GENERAL INFO

Title: /SiMoW Si01Mo01W08O31-2H-iso-600
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114661
Program: ADF 2019
Author: Buils, Jordi
Formula: H2MoO31SiW8
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: -2
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 0.32
System 0.02
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.55
System 0.03
Elapsed 0.62

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.03
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.19
System 0.03
Elapsed 1.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -312.7460 eV
Kinetic Energy 318.9958 eV
Coulomb (Steric+OrbInt) Energy -59.4176 eV
XC Energy -301.1658 eV
Solvation -6.1054 eV
Total Bonding Energy -360.4390 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000061230
Orthogonalized Fragments: 0.00046580876063
SCF: 0.00031441338397

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
-8.71262388 7.45469857 7.91047096 13.93046648

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.04457779 -18.20930112 -12.44722333 -4.51045322 13.87086115 26.55503102

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.439771 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.787 40.668 197.684 287.138
Internal Energy (kcal.mol-1): 0.889 0.889 109.985 111.762
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 174.269 180.231
G (kJ.mol-1 // kcal.mol-1) -34665.2 // -8285.2

QTAIM

Geometry in the CP search

Atom x y z
W 0.567467 -2.674799 2.092830
W -0.695772 3.618545 -0.662231
W 3.473847 0.643285 0.345657
W 1.108062 1.247098 -2.393075
W 2.147864 3.416180 1.814752
W 2.064708 0.489223 3.490693
W 1.316738 -2.286998 -1.169104
W -2.275849 1.027642 -2.096076
O -2.470015 -2.774896 -0.142054
O 1.880353 1.502307 -3.914575
O 2.667978 4.985658 2.299679
O 0.203120 -1.147954 0.340257
O -1.467588 0.254814 1.610366
O -0.367591 1.313375 -0.614744
O 1.224405 1.135552 1.482129
O 0.269618 0.711342 4.119629
O -2.733748 -0.165802 -0.768066
O 2.700762 -3.071444 -1.887343
O 1.267942 -0.618684 -2.182715
O 5.127713 0.626281 -0.154907
O 2.900021 -0.987194 -0.059775
O -1.768767 3.256820 0.890909
O 1.570107 -1.335387 2.903997
O 0.829626 3.803635 0.533947
O -1.023646 5.268898 -1.005827
O 2.523661 1.473921 -1.160312
O -3.968479 -1.324357 1.682446
O -0.026726 -3.061203 -1.948220
O -3.575036 0.889430 -3.227520
O -0.770235 0.799619 -3.134710
O 2.224780 2.469969 3.438344
O 1.309696 -3.381796 0.540994
O -2.249444 2.836853 -1.705106
O 3.579307 0.391253 2.260900
O 2.890954 0.170563 4.963404
O 3.547887 2.741607 0.929309
O -1.244727 -2.409742 2.217681
O 0.445587 3.100905 -2.125648
O 0.785262 -4.002020 3.180623
Mo -2.446885 -1.364439 0.874716
Si -0.085763 0.435912 0.757482
H -2.210203 4.047337 1.267027
H 0.133105 0.546491 5.075933

Total CPs

Type CP Number
3,-3 43
3,-1 60
3,+3 4
3,+1 22

CP type: (3,-3) Atom

CP # x y z rho
1 0.567467 -2.674799 2.092830 0.4361415E+07
2 -0.695772 3.618545 -0.662231 0.4361414E+07
3 3.473847 0.643285 0.345657 0.4361414E+07
4 1.108062 1.247098 -2.393075 0.4361414E+07
5 2.147864 3.416180 1.814752 0.4361416E+07
6 2.064708 0.489223 3.490693 0.4361414E+07
7 1.316738 -2.286998 -1.169104 0.4361414E+07
8 -2.275849 1.027642 -2.096076 0.4361415E+07
9 -2.470015 -2.774896 -0.142054 0.3194987E+03
10 1.880353 1.502307 -3.914575 0.3194183E+03
11 2.667978 4.985658 2.299679 0.3194131E+03
12 0.203120 -1.147954 0.340257 0.3186876E+03
13 -1.467588 0.254814 1.610366 0.3189013E+03
14 -0.367591 1.313375 -0.614744 0.3186651E+03
15 1.224405 1.135552 1.482129 0.3186851E+03
16 0.269618 0.711342 4.119629 0.3187663E+03
17 -2.733748 -0.165802 -0.768066 0.3188955E+03
18 2.700762 -3.071444 -1.887343 0.3193236E+03
19 1.267942 -0.618684 -2.182715 0.3188536E+03
20 5.127713 0.626281 -0.154907 0.3193894E+03
21 2.900021 -0.987194 -0.059775 0.3191530E+03
22 -1.768767 3.256820 0.890909 0.3187701E+03
23 1.570107 -1.335387 2.903997 0.3188147E+03
24 0.829626 3.803635 0.533947 0.3188078E+03
25 -1.023646 5.268898 -1.005827 0.3194510E+03
26 2.523661 1.473921 -1.160312 0.3188672E+03
27 -3.968479 -1.324357 1.682446 0.3195068E+03
28 -0.026726 -3.061203 -1.948220 0.3193714E+03
29 -3.575036 0.889430 -3.227520 0.3193874E+03
30 -0.770235 0.799619 -3.134710 0.3190243E+03
31 2.224780 2.469969 3.438344 0.3189838E+03
32 1.309696 -3.381796 0.540994 0.3189868E+03
33 -2.249444 2.836853 -1.705106 0.3190105E+03
34 3.579307 0.391253 2.260900 0.3189848E+03
35 2.890954 0.170563 4.963404 0.3194554E+03
36 3.547887 2.741607 0.929309 0.3191474E+03
37 -1.244727 -2.409742 2.217681 0.3190271E+03
38 0.445587 3.100905 -2.125648 0.3190107E+03
39 0.785262 -4.002020 3.180623 0.3193936E+03
40 -2.446885 -1.364439 0.874716 0.1240642E+06
41 -0.085763 0.435912 0.757482 0.1943347E+04
42 -2.210203 4.047337 1.267027 0.4566723E+00
43 0.133105 0.546491 5.075933 0.4564693E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -3.261976 -1.344292 1.307111 0.2363280E+00 0.8316536E+00 0.2917510E+01 0.7485071E+01 0.2003757E-01 0.3979833E+00 -0.5880533E+00 -0.1900699E+00
47 -2.580638 -0.731471 0.017726 0.9772000E-01 0.4076243E+00 0.4955480E+00 0.3504765E+01 0.1857160E-01 0.1274635E+00 -0.1530210E+00 -0.2555744E-01
49 -1.909559 -0.519280 1.242132 0.1108009E+00 0.4357214E+00 0.5930916E+00 0.4042437E+01 0.2412266E-01 0.1460109E+00 -0.1830915E+00 -0.3708056E-01
50 -1.505129 3.182910 -1.208176 0.1149705E+00 0.4484231E+00 0.6681608E+00 0.4177363E+01 0.3558451E-02 0.1527883E+00 -0.1934708E+00 -0.4068250E-01
51 -1.271220 3.447360 0.162928 0.1534110E+00 0.5856854E+00 0.1249120E+01 0.5172610E+01 0.1246932E+00 0.2238443E+00 -0.3012673E+00 -0.7742296E-01
52 -1.294151 1.163749 -1.321540 0.4485314E-01 0.1728129E+00 0.7209408E-01 0.2257833E+01 0.1824184E-01 0.4505976E-01 -0.4691630E-01 -0.1856533E-02
56 -0.657247 0.361031 1.111657 0.1473166E+00 0.7940488E+00 0.1876359E+01 0.3566034E+01 0.2468140E-01 0.2503250E+00 -0.3021378E+00 -0.5181280E-01
58 -0.506960 0.459300 2.833289 0.6739866E-02 0.2765168E-01 0.1298016E-02 0.5992992E+00 0.5623821E+00 0.5299098E-02 -0.3685276E-02 0.1613822E-02
59 -0.202636 0.798392 0.190541 0.1378984E+00 0.7402708E+00 0.1656890E+01 0.3426269E+01 0.3843674E-02 0.2290604E+00 -0.2730531E+00 -0.4399271E-01
60 0.110200 1.016303 -2.759115 0.1038837E+00 0.4064050E+00 0.5332780E+00 0.3892538E+01 0.8822121E-02 0.1336486E+00 -0.1656960E+00 -0.3204737E-01
62 0.354508 1.268961 -1.458826 0.5961984E-01 0.2304173E+00 0.1438172E+00 0.2721130E+01 0.1476503E-01 0.6452770E-01 -0.7145107E-01 -0.6923372E-02
69 1.186518 0.251608 -2.266141 0.1597875E+00 0.6888784E+00 0.1502622E+01 0.4706612E+01 0.9461637E-02 0.2499082E+00 -0.3275968E+00 -0.7768862E-01
71 1.654082 2.243193 1.639772 0.3966706E-01 0.1486343E+00 0.5240723E-01 0.2139001E+01 0.6134644E-01 0.3801941E-01 -0.3888025E-01 -0.8608450E-03
73 1.609641 0.808930 2.446638 0.6555864E-01 0.2560923E+00 0.1843065E+00 0.2868136E+01 0.1798602E-01 0.7328655E-01 -0.8255001E-01 -0.9263460E-02
74 2.144538 1.536027 3.439945 0.1277861E+00 0.4906486E+00 0.8346516E+00 0.4553186E+01 0.1804785E-01 0.1748587E+00 -0.2270552E+00 -0.5219654E-01
75 1.857260 1.353253 -1.725523 0.1583042E+00 0.6584530E+00 0.1424022E+01 0.4848148E+01 0.1820518E-01 0.2427537E+00 -0.3208942E+00 -0.7814047E-01
77 2.313565 0.893802 0.922707 0.3417401E-01 0.1192643E+00 0.3318985E-01 0.2079359E+01 0.9917389E-01 0.3021042E-01 -0.3060479E-01 -0.3943616E-03
82 2.429525 4.266642 2.077794 0.2532503E+00 0.9237242E+00 0.3465072E+01 0.7562303E+01 0.2688707E-02 0.4450158E+00 -0.6591006E+00 -0.2140848E+00
83 2.898484 3.045560 1.337321 0.2125734E+00 0.7805250E+00 0.2429098E+01 0.6684584E+01 0.4755695E-01 0.3474827E+00 -0.4998342E+00 -0.1523515E+00
84 3.484592 1.740715 0.662127 0.7783523E-01 0.3178964E+00 0.2892884E+00 0.3075775E+01 0.3253353E-01 0.9372348E-01 -0.1079729E+00 -0.1424937E-01
85 3.512368 0.517230 1.364957 0.1466259E+00 0.5602082E+00 0.1120872E+01 0.5015121E+01 0.2083899E-01 0.2104310E+00 -0.2808100E+00 -0.7037897E-01
86 -1.461226 0.906802 -2.641005 0.1842269E+00 0.6988323E+00 0.1825474E+01 0.5881596E+01 0.5450581E-01 0.2877325E+00 -0.4007568E+00 -0.1130244E+00
87 -2.250658 1.994143 -1.878228 0.1802346E+00 0.6851868E+00 0.1746731E+01 0.5783639E+01 0.5286550E-01 0.2793175E+00 -0.3873383E+00 -0.1080208E+00
88 -1.505234 1.779300 1.158588 0.6717831E-02 0.2755014E-01 0.1204181E-02 0.5982340E+00 0.1304502E+01 0.5278416E-02 -0.3669298E-02 0.1609119E-02
90 -0.523586 2.422244 -0.615001 0.5696492E-01 0.2218399E+00 0.1310064E+00 0.2619707E+01 0.9845258E-02 0.6118812E-01 -0.6691628E-01 -0.5728157E-02
91 -1.210476 -2.862702 -1.005254 0.6948469E-02 0.2734362E-01 0.1446667E-02 0.6376353E+00 0.1476440E+00 0.5283739E-02 -0.3731573E-02 0.1552166E-02
92 -0.404407 -2.525208 2.144530 0.1867308E+00 0.7143237E+00 0.1882907E+01 0.5884977E+01 0.7189242E-01 0.2942114E+00 -0.4098418E+00 -0.1156305E+00
93 0.684832 -3.393667 2.680423 0.2484603E+00 0.9338278E+00 0.3398125E+01 0.7246163E+01 0.3099690E-02 0.4375825E+00 -0.6417080E+00 -0.2041255E+00
94 2.067073 -2.710225 -1.554242 0.2388667E+00 0.9009856E+00 0.3135830E+01 0.7033227E+01 0.3213673E-01 0.4141991E+00 -0.6031518E+00 -0.1889527E+00
95 0.113376 3.704180 -0.023952 0.1355117E+00 0.5765804E+00 0.1054982E+01 0.4272823E+01 0.3298743E-01 0.1987478E+00 -0.2533505E+00 -0.5460271E-01
96 1.437365 3.612505 1.133413 0.1611411E+00 0.6921271E+00 0.1525401E+01 0.4750850E+01 0.2323713E-01 0.2523625E+00 -0.3316933E+00 -0.7933074E-01
97 1.287016 -1.394213 -1.693315 0.1339861E+00 0.5632330E+00 0.1019481E+01 0.4292311E+01 0.1189547E-01 0.1946043E+00 -0.2484004E+00 -0.5379606E-01
98 2.079144 -1.174522 1.331818 0.5706588E-02 0.2233806E-01 0.6314898E-03 0.5621625E+00 0.1090020E+02 0.4246244E-02 -0.2907973E-02 0.1338271E-02
101 1.096980 -1.950774 2.523083 0.1696826E+00 0.7099373E+00 0.1662382E+01 0.5048029E+01 0.2137384E-01 0.2676472E+00 -0.3578101E+00 -0.9016290E-01
103 1.793239 -0.472642 3.171906 0.1246089E+00 0.5297621E+00 0.8750082E+00 0.4043719E+01 0.2881393E-01 0.1775524E+00 -0.2226642E+00 -0.4511187E-01
104 2.136823 -1.600010 -0.584958 0.5295335E-01 0.2180643E+00 0.1231613E+00 0.2359668E+01 0.2778084E-01 0.5778403E-01 -0.6105198E-01 -0.3267949E-02
105 2.854899 0.440351 2.818971 0.1390201E+00 0.5622877E+00 0.1042894E+01 0.4572116E+01 0.5365410E-01 0.2008332E+00 -0.2610944E+00 -0.6026123E-01
106 2.512822 0.317689 4.287558 0.2557877E+00 0.9798568E+00 0.3697574E+01 0.7248528E+01 0.3970392E-02 0.4592478E+00 -0.6735314E+00 -0.2142836E+00
107 4.370373 0.633982 0.074486 0.2505311E+00 0.8991653E+00 0.3342410E+01 0.7630325E+01 0.6933733E-02 0.4357327E+00 -0.6466740E+00 -0.2109414E+00
108 -2.452163 -2.118107 0.329137 0.2270589E+00 0.8504958E+00 0.2792769E+01 0.6847075E+01 0.4098689E-01 0.3843913E+00 -0.5561587E+00 -0.1717674E+00
109 -1.798672 -1.898882 1.564417 0.9387464E-01 0.3634507E+00 0.4218792E+00 0.3676332E+01 0.7591713E-02 0.1162487E+00 -0.1416347E+00 -0.2538601E-01
110 1.524325 1.386517 -3.217492 0.2519967E+00 0.9381249E+00 0.3481311E+01 0.7384886E+01 0.4200646E-02 0.4450185E+00 -0.6555058E+00 -0.2104873E+00
111 3.154421 -0.231260 0.123950 0.2162439E+00 0.8713159E+00 0.2685096E+01 0.6161369E+01 0.1743870E-01 0.3689068E+00 -0.5199846E+00 -0.1510778E+00
112 0.454863 0.725414 1.059380 0.1381597E+00 0.7339550E+00 0.1622683E+01 0.3466674E+01 0.2273943E-01 0.2283418E+00 -0.2731948E+00 -0.4485302E-01
113 2.957997 1.078400 -0.447962 0.1312710E+00 0.5421400E+00 0.9456761E+00 0.4309727E+01 0.2021668E-01 0.1877098E+00 -0.2398846E+00 -0.5217480E-01
114 -2.109201 3.872321 1.179549 0.3320427E+00 -0.1743627E+01 0.6262685E+01 -0.6292397E+01 0.1990790E-02 0.1665452E+00 -0.7689972E+00 -0.6024519E+00
115 0.044280 -0.214803 0.580751 0.1347271E+00 0.7062427E+00 0.1502869E+01 0.3454755E+01 0.2164309E-01 0.2193694E+00 -0.2621782E+00 -0.4280876E-01
116 0.958224 -3.040030 1.253735 0.1777038E+00 0.6598727E+00 0.1659103E+01 0.5865623E+01 0.6524663E-01 0.2712523E+00 -0.3775364E+00 -0.1062841E+00
117 0.590178 -2.705943 -1.591241 0.2450844E+00 0.9134282E+00 0.3288167E+01 0.7240994E+01 0.1939282E-01 0.4278267E+00 -0.6272963E+00 -0.1994696E+00
119 0.378143 -1.865933 1.200162 0.5447808E-01 0.2090545E+00 0.1140577E+00 0.2580616E+01 0.2363608E-01 0.5732114E-01 -0.6237865E-01 -0.5057513E-02
120 1.304660 -2.843562 -0.256388 0.1141362E+00 0.4434109E+00 0.6618186E+00 0.4173615E+01 0.2997946E-01 0.1510113E+00 -0.1911698E+00 -0.4015852E-01
121 0.744874 -1.672051 -0.385934 0.7632863E-01 0.3088121E+00 0.2742169E+00 0.3064770E+01 0.3471247E-01 0.9090361E-01 -0.1046042E+00 -0.1370058E-01
122 0.745907 2.220422 -2.235743 0.1289873E+00 0.5037157E+00 0.8582962E+00 0.4504769E+01 0.3272868E-01 0.1784994E+00 -0.2310699E+00 -0.5257047E-01
123 -2.509462 0.389420 -1.378416 0.1778887E+00 0.7409438E+00 0.1807299E+01 0.5232891E+01 0.4258457E-01 0.2850439E+00 -0.3848518E+00 -0.9980794E-01
124 -0.088395 3.321371 -1.433757 0.1506501E+00 0.5854102E+00 0.1201657E+01 0.5020753E+01 0.5020724E-01 0.2200350E+00 -0.2937175E+00 -0.7368247E-01
125 1.118399 0.601361 3.846006 0.1552364E+00 0.6057880E+00 0.1308122E+01 0.5100525E+01 0.1391382E+00 0.2297079E+00 -0.3079687E+00 -0.7826088E-01
126 -2.979116 0.952622 -2.708400 0.2496870E+00 0.9191865E+00 0.3377280E+01 0.7422257E+01 0.9361636E-02 0.4374660E+00 -0.6451354E+00 -0.2076694E+00
127 -0.874030 4.511963 -0.849541 0.2568138E+00 0.9648835E+00 0.3670915E+01 0.7410298E+01 0.5529988E-02 0.4587337E+00 -0.6762465E+00 -0.2175128E+00
128 2.181135 2.896176 2.673319 0.1668809E+00 0.6492856E+00 0.1505402E+01 0.5368528E+01 0.5015624E-01 0.2534521E+00 -0.3445828E+00 -0.9113071E-01
129 0.167594 0.582510 4.862118 0.3325777E+00 -0.1760071E+01 0.6323737E+01 -0.6250359E+01 0.2916588E-02 0.1650330E+00 -0.7700836E+00 -0.6050506E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 1.394284 0.139360 -0.422358 0.5301403E-02 0.2057948E-01 0.1573381E-03 0.5397137E+00 -0.1664446E+00 0.3892706E-02 -0.2640542E-02 0.1252164E-02
72 1.291427 2.226809 -0.140053 0.4606751E-02 0.1905444E-01 0.1860792E-03 0.4612556E+00 -0.2363693E+00 0.3541946E-02 -0.2320283E-02 0.1221663E-02
78 2.791931 1.719086 2.017911 0.1271198E-01 0.5184946E-01 0.1404985E-02 0.9202187E+00 -0.9254383E+00 0.1062961E-01 -0.8296859E-02 0.2332753E-02
102 1.834145 -0.699018 1.302730 0.5177232E-02 0.2128397E-01 0.2264603E-03 0.5016374E+00 -0.1641417E+00 0.3992196E-02 -0.2663400E-02 0.1328796E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 0.504962 -0.093327 -0.885505 0.9696979E-02 0.3929878E-01 0.1145925E-02 0.7732053E+00 -0.1371023E+01 0.7815881E-02 -0.5807067E-02 0.2008814E-02
48 1.456726 2.564846 -0.438487 0.4928225E-02 0.2034975E-01 0.4214028E-03 0.4832868E+00 -0.1994018E+01 0.3801407E-02 -0.2515376E-02 0.1286031E-02
53 -1.331027 1.784522 0.976406 0.6630935E-02 0.2772441E-01 0.8867888E-03 0.5817131E+00 -0.2659142E+01 0.5292720E-02 -0.3654338E-02 0.1638382E-02
54 -1.280341 2.067663 -1.157226 0.2749796E-01 0.1024524E+00 0.1415146E-01 0.1684968E+01 -0.3524541E+01 0.2426828E-01 -0.2292346E-01 0.1344823E-02
55 -0.925577 -1.557764 1.052845 0.2025391E-01 0.7456865E-01 0.5221318E-02 0.1390715E+01 -0.1683752E+01 0.1674910E-01 -0.1485604E-01 0.1893064E-02
57 -0.163449 0.520861 2.635786 0.6386908E-02 0.2701522E-01 0.7472327E-03 0.5608186E+00 -0.1932262E+01 0.5133814E-02 -0.3513822E-02 0.1619992E-02
61 -0.523040 1.081553 -1.866042 0.2887271E-01 0.1120426E+00 0.1752429E-01 0.1671254E+01 -0.4617426E+01 0.2647592E-01 -0.2494119E-01 0.1534732E-02
63 0.503644 2.237677 0.493241 0.8736277E-02 0.3641232E-01 0.9804632E-03 0.7013080E+00 -0.1367562E+01 0.7132730E-02 -0.5162381E-02 0.1970350E-02
64 -0.847657 -2.345255 -0.547136 0.4780731E-02 0.1857555E-01 0.2624385E-03 0.5033021E+00 -0.1395490E+01 0.3485471E-02 -0.2327055E-02 0.1158416E-02
65 0.096428 2.141204 -1.388091 0.3428228E-01 0.1433451E+00 0.3006675E-01 0.1739188E+01 -0.9006708E+01 0.3427851E-01 -0.3272076E-01 0.1557754E-02
66 1.596189 -0.217070 0.493933 0.9271326E-02 0.3548504E-01 0.9787972E-03 0.7945799E+00 -0.1419322E+01 0.7088995E-02 -0.5306729E-02 0.1782266E-02
67 1.751281 1.949531 2.303573 0.2919219E-01 0.1137509E+00 0.1713229E-01 0.1676627E+01 -0.3516123E+01 0.2690505E-01 -0.2537238E-01 0.1532667E-02
68 0.915316 -0.503266 1.763367 0.1036675E-01 0.3995635E-01 0.1314877E-02 0.8500250E+00 -0.1484282E+01 0.8074554E-02 -0.6160020E-02 0.1914534E-02
70 2.841389 1.738670 2.048557 0.1271478E-01 0.5215672E-01 0.1561947E-02 0.9151331E+00 -0.1065184E+01 0.1068155E-01 -0.8323922E-02 0.2357629E-02
76 1.285414 1.165709 -0.190278 0.9179225E-02 0.3561164E-01 0.9772908E-03 0.7786898E+00 -0.1407966E+01 0.7090708E-02 -0.5278505E-02 0.1812203E-02
79 2.453190 1.741938 1.118302 0.1949578E-01 0.6326106E-01 0.4328434E-02 0.1538312E+01 -0.1976949E+01 0.1459831E-01 -0.1338136E-01 0.1216953E-02
80 2.186503 -0.083727 -1.090667 0.1107069E-01 0.5293195E-01 0.1984033E-02 0.7159008E+00 -0.1324901E+01 0.1040091E-01 -0.7568831E-02 0.2832078E-02
81 2.478960 0.772210 1.518879 0.2726803E-01 0.9898351E-01 0.1200934E-01 0.1719781E+01 -0.2506039E+01 0.2359017E-01 -0.2243446E-01 0.1155710E-02
89 -1.485136 0.298707 -0.092934 0.1274402E-01 0.5181168E-01 0.2166140E-02 0.9247614E+00 -0.1455936E+01 0.1063167E-01 -0.8310427E-02 0.2321247E-02
99 2.253988 -0.911401 1.468879 0.5644052E-02 0.2323125E-01 0.6008355E-03 0.5307121E+00 -0.2724952E+01 0.4385587E-02 -0.2963363E-02 0.1422225E-02
100 2.042455 -1.203248 1.307398 0.5706222E-02 0.2226680E-01 0.5970061E-03 0.5639013E+00 -0.1070512E+02 0.4234312E-02 -0.2901923E-02 0.1332389E-02
118 0.768246 -2.233411 0.452057 0.3377236E-01 0.1403919E+00 0.2795582E-01 0.1731969E+01 -0.5811960E+01 0.3353009E-01 -0.3196219E-01 0.1567892E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 119 1 13 2.352767 2.353481 27
2 101 1 24 1.859382 1.859570 24
3 116 1 33 1.859824 1.860248 23
4 92 1 39 1.835726 1.836197 25
5 93 1 41 1.729810 1.729821 21
6 108 2 5 1.738892 1.739097 21
7 91 2 29 3.051864 3.057679 33
8 90 3 15 2.328898 2.329619 32
9 51 3 23 1.922084 1.922918 25
10 95 3 25 1.947290 1.947528 23
11 127 3 26 1.717331 1.717342 21
12 50 3 34 2.027937 2.028760 25
13 124 3 40 1.926717 1.927405 23
14 77 4 16 2.567857 2.568154 29
15 107 4 21 1.728040 1.728061 21
16 111 4 22 1.775419 1.775627 22
17 113 4 27 1.964879 1.965170 23
18 85 4 35 1.934632 1.935155 25
19 84 4 38 2.179241 2.180415 25
20 49 5 14 2.030316 2.031731 24
21 47 5 18 2.053717 2.054112 25
22 44 5 28 1.723161 1.723232 22
23 109 5 39 2.083602 2.084426 25
24 110 6 8 1.725262 1.725284 21
25 62 6 15 2.311796 2.312407 27
26 69 6 20 1.884398 1.884783 26
27 75 6 27 1.890787 1.891274 26
28 60 6 31 2.068395 2.069283 25
29 122 6 40 1.986703 1.987311 25
30 82 7 9 1.723059 1.723070 21
31 71 7 16 2.482877 2.483423 29
32 96 7 25 1.878386 1.878622 23
33 128 7 32 1.880767 1.881273 23
34 83 7 38 1.788609 1.788813 22
35 73 10 16 2.271163 2.271918 28
36 125 10 17 1.915005 1.915892 23
37 103 10 24 1.979405 1.979661 27
38 74 10 32 1.987893 1.988689 25
39 105 10 35 1.953458 1.954187 23
40 106 10 37 1.718460 1.718470 21
41 121 11 13 2.194479 2.195336 25
42 94 11 19 1.745493 1.745530 22
43 97 11 20 1.952706 1.953069 23
44 104 11 22 2.329567 2.329951 27
45 117 11 29 1.735313 1.735330 22
46 120 11 33 2.030533 2.031305 25
47 52 12 15 2.432579 2.432949 27
48 123 12 18 1.843255 1.843556 22
49 126 12 30 1.728338 1.728346 21
50 86 12 31 1.843266 1.843617 22
51 87 12 34 1.851161 1.851499 22
52 115 13 36 1.663178 1.663434 21
53 58 14 17 3.085888 3.096287 33
54 88 14 23 3.101671 3.122868 35
55 56 14 36 1.633906 1.633920 23
56 59 15 36 1.652988 1.653003 21
57 112 16 36 1.652619 1.652662 21
58 129 17 43 0.979964 0.980200 20
59 98 22 24 3.267086 3.294672 35
60 114 23 42 0.980433 0.980678 20

Timing

Factor
Cpu 55687.72
System 2289.92
Elapsed 59304.12


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