GENERAL INFO

Title: /SiW Si01W09O31-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115046
Program: ADF 2019
Author: Buils, Jordi
Formula: HO31SiW9
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: -3
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 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.55
System 0.02
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.02
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.20
System 0.02
Elapsed 1.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -314.3426 eV
Kinetic Energy 318.5713 eV
Coulomb (Steric+OrbInt) Energy -44.4044 eV
XC Energy -309.4340 eV
Solvation -12.2568 eV
Total Bonding Energy -361.8665 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000058927
Orthogonalized Fragments: 0.00042135419967
SCF: 0.00032055323392

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
-15.67558481 -8.93501570 -1.22796475 18.08497614

Quadrupole moment

XX YY ZZ XY XZ YZ
16.83205259 21.60404171 -10.13375368 -12.68495347 7.64962999 -4.14709911

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.143694 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.905 40.773 196.608 286.286
Internal Energy (kcal.mol-1): 0.889 0.889 103.110 104.887
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 171.806 177.768
G (kJ.mol-1 // kcal.mol-1) -34830.6 // -8324.7

QTAIM

Geometry in the CP search

Atom x y z
W 0.422473 -2.317691 2.847305
W -0.109024 2.042037 -2.616958
W 0.007138 2.354709 2.725466
W 2.106102 -2.614794 -0.073797
W 2.372159 2.814095 -0.074509
W -2.346193 2.740296 0.380723
W -2.513807 0.039308 2.361892
W 2.829447 -0.069204 2.337041
W 2.820428 0.383234 -2.305135
O 3.464517 -3.700609 -0.172230
O 3.546557 4.043559 0.276011
O -3.548455 3.901531 -0.065330
O 1.009747 -0.924581 0.979495
O -0.908488 -0.882952 -1.007580
O 0.998469 1.041722 -0.903167
O -0.883068 0.983885 1.014020
O -3.170888 -1.141228 1.001901
O 2.654735 -1.190677 -1.330434
O 4.065859 0.272798 3.507502
O 3.048456 1.294072 1.117955
O 0.240085 3.505733 3.996929
O 1.262902 1.082531 3.086210
O -1.196311 0.967864 -3.432696
O -1.147351 -1.278906 2.784800
O -1.366182 2.587230 -1.199719
O -0.152145 3.440356 -3.651709
O 1.112617 3.093443 1.316595
O 0.962986 -3.352860 -1.149896
O 3.474381 -1.487110 1.428072
O 4.037918 -0.034082 -3.461087
O 3.596245 1.747944 -1.379985
O -3.391717 1.511845 1.342605
O 1.781179 -1.400069 3.606930
O 1.535536 1.160999 -3.398035
O -1.532716 1.408533 3.399351
O -3.702567 -0.234735 3.572474
O -1.425512 3.569220 1.695847
O 1.224698 -3.401449 1.571731
O 1.449138 3.486050 -1.456365
O 0.006699 -3.480736 4.055601
Si -0.024392 -0.033435 -0.050058
H -4.004612 -1.605939 1.221428

Total CPs

Type CP Number
3,-3 42
3,-1 59
3,+1 20
3,+3 2

CP type: (3,-3) Atom

CP # x y z rho
1 0.422473 -2.317691 2.847305 0.4361416E+07
2 -0.109024 2.042037 -2.616958 0.4361414E+07
3 0.007138 2.354709 2.725466 0.4361414E+07
4 2.106102 -2.614794 -0.073797 0.4361414E+07
5 2.372159 2.814095 -0.074509 0.4361414E+07
6 -2.346193 2.740296 0.380723 0.4361415E+07
7 -2.513807 0.039308 2.361892 0.4361414E+07
8 2.829447 -0.069204 2.337041 0.4361414E+07
9 2.820428 0.383234 -2.305135 0.4361416E+07
10 3.464517 -3.700609 -0.172230 0.3193366E+03
11 3.546557 4.043559 0.276011 0.3193522E+03
12 -3.548455 3.901531 -0.065330 0.3193842E+03
13 1.009747 -0.924581 0.979495 0.3187262E+03
14 -0.908488 -0.882952 -1.007580 0.3189178E+03
15 0.998469 1.041722 -0.903167 0.3187325E+03
16 -0.883068 0.983885 1.014020 0.3187012E+03
17 -3.170888 -1.141228 1.001901 0.3187754E+03
18 2.654735 -1.190677 -1.330434 0.3187826E+03
19 4.065859 0.272798 3.507502 0.3193450E+03
20 3.048456 1.294072 1.117955 0.3188959E+03
21 0.240085 3.505733 3.996929 0.3193825E+03
22 1.262902 1.082531 3.086210 0.3189591E+03
23 -1.196311 0.967864 -3.432696 0.3193795E+03
24 -1.147351 -1.278906 2.784800 0.3187969E+03
25 -1.366182 2.587230 -1.199719 0.3187840E+03
26 -0.152145 3.440356 -3.651709 0.3193422E+03
27 1.112617 3.093443 1.316595 0.3188451E+03
28 0.962986 -3.352860 -1.149896 0.3193788E+03
29 3.474381 -1.487110 1.428072 0.3191355E+03
30 4.037918 -0.034082 -3.461087 0.3193829E+03
31 3.596245 1.747944 -1.379985 0.3190494E+03
32 -3.391717 1.511845 1.342605 0.3189913E+03
33 1.781179 -1.400069 3.606930 0.3190902E+03
34 1.535536 1.160999 -3.398035 0.3189798E+03
35 -1.532716 1.408533 3.399351 0.3189900E+03
36 -3.702567 -0.234735 3.572474 0.3194496E+03
37 -1.425512 3.569220 1.695847 0.3191077E+03
38 1.224698 -3.401449 1.571731 0.3189833E+03
39 1.449138 3.486050 -1.456365 0.3191912E+03
40 0.006699 -3.480736 4.055601 0.3193938E+03
41 -0.024392 -0.033435 -0.050058 0.1943448E+04
42 -4.004612 -1.605939 1.221428 0.4575958E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 -3.817371 -1.499636 1.175683 0.3332558E+00 -0.1754140E+01 0.6302589E+01 -0.6292817E+01 0.2925609E-02 0.1675801E+00 -0.7736952E+00 -0.6061151E+00
44 -2.882296 -0.591609 1.652879 0.1546061E+00 0.6050502E+00 0.1299402E+01 0.5072239E+01 0.1322484E+00 0.2287150E+00 -0.3061674E+00 -0.7745244E-01
46 -3.157395 -0.106789 3.018639 0.2558945E+00 0.9676683E+00 0.3674636E+01 0.7344938E+01 0.3571115E-02 0.4574223E+00 -0.6729276E+00 -0.2155053E+00
48 -1.665092 0.508637 1.653578 0.6033358E-01 0.2223562E+00 0.1400835E+00 0.2876266E+01 0.1764166E-01 0.6370751E-01 -0.7182598E-01 -0.8118466E-02
49 -1.979101 0.767797 2.894170 0.1317656E+00 0.5252712E+00 0.9157463E+00 0.4476096E+01 0.5207043E-01 0.1855104E+00 -0.2397030E+00 -0.5419259E-01
50 -2.029731 -0.982821 0.080180 0.7949831E-02 0.3099749E-01 0.1725592E-02 0.7039631E+00 0.2570885E+00 0.6075460E-02 -0.4401548E-02 0.1673912E-02
52 -0.819132 0.296563 -2.041057 0.9197611E-02 0.3047691E-01 0.1437047E-02 0.9129227E+00 0.4918358E+01 0.6238779E-02 -0.4858331E-02 0.1380448E-02
59 -0.697417 1.460211 -3.059135 0.2470573E+00 0.9164245E+00 0.3345526E+01 0.7314411E+01 0.2289887E-01 0.4320335E+00 -0.6349608E+00 -0.2029273E+00
61 0.220160 -1.996005 -0.904139 0.8214710E-02 0.2868774E-01 0.1334785E-02 0.8033484E+00 0.1747469E+01 0.5741550E-02 -0.4311166E-02 0.1430384E-02
62 0.197294 -2.947700 3.500789 0.2497782E+00 0.9300344E+00 0.3415101E+01 0.7340152E+01 0.2527049E-02 0.4394471E+00 -0.6463857E+00 -0.2069385E+00
65 -0.412630 -1.758529 2.805494 0.1589613E+00 0.6808916E+00 0.1478419E+01 0.4720857E+01 0.2455075E-01 0.2474149E+00 -0.3246070E+00 -0.7719202E-01
66 0.705183 -1.594162 1.876118 0.4872307E-01 0.1823837E+00 0.8496429E-01 0.2455754E+01 0.2972403E-01 0.4905935E-01 -0.5252278E-01 -0.3463423E-02
71 1.660990 1.889046 -0.487371 0.4963753E-01 0.1882636E+00 0.9075009E-01 0.2453940E+01 0.4997318E-01 0.5062674E-01 -0.5418758E-01 -0.3560846E-02
73 1.698927 2.945116 0.669374 0.1546851E+00 0.6466327E+00 0.1372030E+01 0.4750102E+01 0.1698170E-01 0.2357543E+00 -0.3098503E+00 -0.7409608E-01
74 1.870594 3.163040 -0.821184 0.2126682E+00 0.7971605E+00 0.2451493E+01 0.6549956E+01 0.6374291E-01 0.3504170E+00 -0.5015439E+00 -0.1511269E+00
75 2.842762 -3.201469 -0.123864 0.2415553E+00 0.8917097E+00 0.3166457E+01 0.7240202E+01 0.3332232E-01 0.4176249E+00 -0.6123224E+00 -0.1946975E+00
76 2.803251 -2.012439 0.712259 0.5681852E-01 0.2187323E+00 0.1316029E+00 0.2645555E+01 0.3090783E-01 0.6056656E-01 -0.6645005E-01 -0.5883485E-02
77 3.478747 0.157436 -2.931010 0.2483715E+00 0.9278649E+00 0.3380349E+01 0.7288387E+01 0.5181328E-02 0.4364208E+00 -0.6408753E+00 -0.2044545E+00
78 3.498223 0.114683 2.970811 0.2446220E+00 0.8994629E+00 0.3233178E+01 0.7330313E+01 0.9036211E-02 0.4246332E+00 -0.6244006E+00 -0.1997674E+00
79 -2.956241 0.823723 1.813719 0.1260991E+00 0.4819120E+00 0.8072809E+00 0.4534181E+01 0.1882592E-01 0.1713635E+00 -0.2222490E+00 -0.5088551E-01
80 -1.587622 1.824590 0.690523 0.5240208E-01 0.1979505E+00 0.1023975E+00 0.2554489E+01 0.1592831E-01 0.5406103E-01 -0.5863442E-01 -0.4573394E-02
81 -1.817560 2.649355 -0.461108 0.1665214E+00 0.7108015E+00 0.1622336E+01 0.4886316E+01 0.2930607E-01 0.2631836E+00 -0.3486668E+00 -0.8548323E-01
82 -0.768348 2.323317 -1.857316 0.1262874E+00 0.5441428E+00 0.9190166E+00 0.4025626E+01 0.2154142E-01 0.1819619E+00 -0.2278882E+00 -0.4592625E-01
84 -0.748070 2.969082 2.168469 0.8612455E-01 0.3427884E+00 0.3545480E+00 0.3376490E+01 0.1708527E-01 0.1053573E+00 -0.1250175E+00 -0.1966019E-01
85 0.593527 2.735640 1.969038 0.1404290E+00 0.5902259E+00 0.1117256E+01 0.4429514E+01 0.1496666E-01 0.2073049E+00 -0.2670533E+00 -0.5974841E-01
86 0.703842 2.776503 -2.001773 0.4547087E-01 0.1690491E+00 0.7520119E-01 0.2361324E+01 0.7492197E-01 0.4480735E-01 -0.4735242E-01 -0.2545066E-02
87 1.487304 -3.014447 -0.655606 0.2453184E+00 0.9262878E+00 0.3334642E+01 0.7151835E+01 0.2037986E-01 0.4304087E+00 -0.6292454E+00 -0.1988367E+00
88 1.636973 -3.005214 0.801678 0.1151568E+00 0.4493712E+00 0.6781923E+00 0.4179817E+01 0.2908665E-01 0.1531573E+00 -0.1939717E+00 -0.4081446E-01
89 1.534155 -1.731129 0.457533 0.6681448E-01 0.2421902E+00 0.1758919E+00 0.3130216E+01 0.1597025E-01 0.7195284E-01 -0.8335815E-01 -0.1140530E-01
90 2.389731 -1.852393 -0.732863 0.1242807E+00 0.5364437E+00 0.8903922E+00 0.3975837E+01 0.2380754E-01 0.1782745E+00 -0.2224380E+00 -0.4416355E-01
91 3.226010 1.118059 -1.802459 0.1950680E+00 0.7226054E+00 0.2031902E+01 0.6256842E+01 0.6109161E-01 0.3088187E+00 -0.4369861E+00 -0.1281674E+00
92 2.997015 2.235566 -0.760170 0.9938848E-01 0.3929464E+00 0.4906441E+00 0.3739728E+01 0.1775975E-01 0.1267207E+00 -0.1552049E+00 -0.2848415E-01
93 -1.845381 3.178132 1.088959 0.2034039E+00 0.7459741E+00 0.2207266E+01 0.6498625E+01 0.5600931E-01 0.3263209E+00 -0.4661483E+00 -0.1398274E+00
94 -0.371623 0.388104 0.387898 0.1213227E+00 0.5947813E+00 0.1114607E+01 0.3444763E+01 0.5045559E-02 0.1845002E+00 -0.2203051E+00 -0.3580491E-01
95 0.131621 2.978230 3.413340 0.2483019E+00 0.9210984E+00 0.3361991E+01 0.7338496E+01 0.3411403E-02 0.4351613E+00 -0.6400480E+00 -0.2048867E+00
96 -0.439731 1.644930 1.831625 0.5310733E-01 0.1976377E+00 0.1042973E+00 0.2616178E+01 0.2463810E-01 0.5448361E-01 -0.5955778E-01 -0.5074171E-02
98 3.008012 3.478890 0.113725 0.2449046E+00 0.9065107E+00 0.3259001E+01 0.7287333E+01 0.1435407E-01 0.4263370E+00 -0.6260463E+00 -0.1997093E+00
99 2.719934 2.005975 0.554767 0.1063148E+00 0.4538149E+00 0.6143520E+00 0.3622909E+01 0.2928609E-01 0.1441412E+00 -0.1748287E+00 -0.3068751E-01
101 -2.891581 2.073818 0.895308 0.1684232E+00 0.6472487E+00 0.1524189E+01 0.5468632E+01 0.5524584E-01 0.2553566E+00 -0.3489011E+00 -0.9354447E-01
102 -0.129226 2.800890 -3.176145 0.2428648E+00 0.8849290E+00 0.3173922E+01 0.7361715E+01 0.3436222E-01 0.4189296E+00 -0.6166270E+00 -0.1976974E+00
103 -1.781183 -0.657511 2.576806 0.1360516E+00 0.5800191E+00 0.1065262E+01 0.4275731E+01 0.3168625E-01 0.2000034E+00 -0.2550021E+00 -0.5499865E-01
105 -0.395692 -0.390572 -0.451342 0.1754397E+00 0.1134995E+01 0.3179777E+01 0.3338095E+01 0.4622559E-02 0.3470294E+00 -0.4103099E+00 -0.6328050E-01
106 0.399857 0.407723 -0.394228 0.1196005E+00 0.5771894E+00 0.1055357E+01 0.3466170E+01 0.9262511E-02 0.1795581E+00 -0.2148188E+00 -0.3526074E-01
107 0.450445 1.519386 -1.721839 0.6735328E-01 0.2388688E+00 0.1744553E+00 0.3216511E+01 0.1176624E-01 0.7182496E-01 -0.8393274E-01 -0.1210777E-01
108 0.685503 1.671733 2.902250 0.1885990E+00 0.7812423E+00 0.2068245E+01 0.5470910E+01 0.3029463E-01 0.3082948E+00 -0.4212791E+00 -0.1129842E+00
110 2.260022 -0.768128 2.984260 0.9100343E-01 0.3649354E+00 0.4072584E+00 0.3476643E+01 0.2400104E-01 0.1136872E+00 -0.1361405E+00 -0.2245331E-01
111 1.880968 -0.497869 1.637794 0.4604078E-01 0.1712424E+00 0.7400217E-01 0.2379979E+01 0.5592653E-01 0.4552178E-01 -0.4823297E-01 -0.2711189E-02
112 -2.997122 3.368017 0.139191 0.2483711E+00 0.9300765E+00 0.3386645E+01 0.7271035E+01 0.5475695E-02 0.4367885E+00 -0.6410579E+00 -0.2042694E+00
113 0.852669 -2.884542 2.153770 0.1784667E+00 0.6783619E+00 0.1711632E+01 0.5746638E+01 0.6321628E-01 0.2754895E+00 -0.3813885E+00 -0.1058990E+00
114 2.122926 0.800790 -2.877279 0.1778460E+00 0.6743465E+00 0.1696700E+01 0.5747385E+01 0.6205686E-01 0.2738798E+00 -0.3791730E+00 -0.1052932E+00
115 -0.815343 1.845383 3.064361 0.1493892E+00 0.5719335E+00 0.1167057E+01 0.5067571E+01 0.3572248E-01 0.2160853E+00 -0.2891872E+00 -0.7310194E-01
116 0.400865 -0.394429 0.375823 0.1201213E+00 0.5788809E+00 0.1064694E+01 0.3481161E+01 0.1104445E-01 0.1804459E+00 -0.2161715E+00 -0.3572566E-01
117 3.162795 -0.835011 1.843715 0.2066273E+00 0.7667427E+00 0.2287454E+01 0.6490471E+01 0.5596447E-01 0.3351455E+00 -0.4786053E+00 -0.1434598E+00
118 0.766050 1.572411 -3.004331 0.1160536E+00 0.4537602E+00 0.6907010E+00 0.4193256E+01 0.3216912E-01 0.1549072E+00 -0.1963744E+00 -0.4146717E-01
119 2.930623 0.663144 1.682794 0.1791835E+00 0.7433612E+00 0.1858345E+01 0.5279305E+01 0.2020175E-01 0.2874115E+00 -0.3889826E+00 -0.1015712E+00
120 1.155110 -1.819367 3.246385 0.2030377E+00 0.7458616E+00 0.2202622E+01 0.6480117E+01 0.5850626E-01 0.3256966E+00 -0.4649277E+00 -0.1392311E+00
121 1.998957 0.536070 2.722189 0.9706756E-01 0.4077464E+00 0.4948697E+00 0.3464814E+01 0.3374979E-01 0.1268229E+00 -0.1517093E+00 -0.2488636E-01
122 1.873255 0.705467 -1.577177 0.5014211E-01 0.1888742E+00 0.9166373E-01 0.2487586E+01 0.2527148E-01 0.5105574E-01 -0.5489292E-01 -0.3837186E-02
123 2.723845 -0.455683 -1.779233 0.1694810E+00 0.7223700E+00 0.1682445E+01 0.4951330E+01 0.2856425E-01 0.2694238E+00 -0.3582552E+00 -0.8883134E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -1.802318 -0.566019 0.490190 0.6692159E-02 0.2586039E-01 0.5945891E-03 0.6332693E+00 -0.1585391E+01 0.4992423E-02 -0.3519749E-02 0.1472675E-02
47 -0.056103 0.032958 2.809748 0.4856040E-02 0.1978484E-01 0.3936336E-03 0.4850105E+00 -0.1943942E+01 0.3697301E-02 -0.2448391E-02 0.1248909E-02
51 -2.117714 1.236917 1.208472 0.3086713E-01 0.1188244E+00 0.1949569E-01 0.1761441E+01 -0.4128240E+01 0.2852499E-01 -0.2734388E-01 0.1181109E-02
53 -0.730645 0.383842 -1.968722 0.9184942E-02 0.2916296E-01 0.1166463E-02 0.9518654E+00 -0.6301088E+01 0.6017128E-02 -0.4743515E-02 0.1273613E-02
54 0.534884 1.757615 0.551537 0.8050498E-02 0.3241284E-01 0.7524571E-03 0.6874915E+00 -0.1335350E+01 0.6330621E-02 -0.4558033E-02 0.1772589E-02
56 -0.477301 -0.532955 1.590488 0.9815263E-02 0.4020193E-01 0.1212151E-02 0.7712636E+00 -0.1378720E+01 0.7992250E-02 -0.5934018E-02 0.2058232E-02
57 -0.574210 1.468348 -0.531245 0.1115425E-01 0.4520369E-01 0.1550394E-02 0.8488680E+00 -0.1378405E+01 0.9132780E-02 -0.6964638E-02 0.2168142E-02
58 -1.138047 1.224031 2.201798 0.3310965E-01 0.1354145E+00 0.2657456E-01 0.1737290E+01 -0.7496031E+01 0.3237134E-01 -0.3088906E-01 0.1482279E-02
63 0.396054 -1.863455 -0.715619 0.8107116E-02 0.2689565E-01 0.8842457E-03 0.8382529E+00 -0.3022809E+01 0.5421999E-02 -0.4120084E-02 0.1301914E-02
64 1.117345 -2.142390 1.289036 0.3159223E-01 0.1246671E+00 0.2214858E-01 0.1745133E+01 -0.5508378E+01 0.2984288E-01 -0.2851898E-01 0.1323896E-02
67 1.516552 -1.053296 2.244696 0.2384818E-01 0.7960879E-01 0.7335700E-02 0.1710320E+01 -0.2170765E+01 0.1894132E-01 -0.1798044E-01 0.9608765E-03
68 0.566864 0.476050 1.738786 0.8227906E-02 0.3324995E-01 0.7978961E-03 0.6949780E+00 -0.1343388E+01 0.6504491E-02 -0.4696494E-02 0.1807996E-02
69 1.500194 -0.512986 -0.576411 0.1064945E-01 0.4272032E-01 0.1408733E-02 0.8314908E+00 -0.1401099E+01 0.8600119E-02 -0.6520157E-02 0.2079962E-02
70 1.785924 1.789493 1.809638 0.1158489E-01 0.5603119E-01 0.2131201E-02 0.7294628E+00 -0.1276498E+01 0.1104156E-01 -0.8075322E-02 0.2966238E-02
72 1.277000 1.099077 -2.132731 0.3195823E-01 0.1253724E+00 0.2245705E-01 0.1768951E+01 -0.5379006E+01 0.3013613E-01 -0.2892916E-01 0.1206966E-02
83 -1.037510 2.243041 1.471871 0.2564674E-01 0.8766196E-01 0.9146463E-02 0.1753297E+01 -0.2284140E+01 0.2101439E-01 -0.2011329E-01 0.9011014E-03
97 2.223573 -1.433639 0.979176 0.2755807E-01 0.1020915E+00 0.1261028E-01 0.1697090E+01 -0.2386035E+01 0.2423435E-01 -0.2294583E-01 0.1288521E-02
100 2.256118 1.498931 -1.050278 0.2536701E-01 0.8741679E-01 0.9225895E-02 0.1726369E+01 -0.2368105E+01 0.2085753E-01 -0.1986087E-01 0.9966634E-03
104 1.730040 0.541874 0.509460 0.8047004E-02 0.3249637E-01 0.7665840E-03 0.6852284E+00 -0.1349105E+01 0.6343871E-02 -0.4563650E-02 0.1780221E-02
109 0.935802 2.247991 -1.486480 0.2640105E-01 0.9593528E-01 0.1010124E-01 0.1681397E+01 -0.1976892E+01 0.2271027E-01 -0.2143671E-01 0.1273552E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 0.038911 -0.009442 2.423807 0.4665932E-02 0.1916449E-01 0.1981851E-03 0.4684681E+00 -0.3325881E+00 0.3568162E-02 -0.2345203E-02 0.1222959E-02
60 1.127757 1.109187 1.107086 0.4417316E-02 0.1751193E-01 0.1071203E-03 0.4679613E+00 -0.1944665E+00 0.3260109E-02 -0.2142236E-02 0.1117873E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 66 1 13 2.402989 2.403801 27
2 65 1 24 1.883434 1.883611 25
3 120 1 33 1.806971 1.807253 23
4 113 1 39 1.856122 1.856566 22
5 62 1 41 1.727866 1.727880 22
6 75 2 5 1.741831 1.741858 21
7 107 3 15 2.272500 2.272906 27
8 59 3 23 1.732475 1.732489 21
9 82 3 25 1.971357 1.971609 23
10 102 3 26 1.740076 1.740102 22
11 118 3 34 2.022594 2.023447 24
12 86 3 40 2.420748 2.421240 27
13 96 4 16 2.366574 2.367060 27
14 95 4 21 1.730821 1.730834 21
15 108 4 22 1.823600 1.824109 23
16 85 4 27 1.937197 1.937540 25
17 115 4 35 1.928865 1.929425 23
18 84 4 38 2.141878 2.142913 25
19 89 5 13 2.273375 2.273819 27
20 90 5 18 1.976928 1.977150 23
21 87 5 28 1.734775 1.734782 21
22 76 5 29 2.323676 2.324251 27
23 88 5 39 2.025700 2.026531 25
24 98 6 8 1.735989 1.736005 23
25 71 6 15 2.390607 2.391186 27
26 99 6 20 2.046905 2.047144 25
27 73 6 27 1.897275 1.897725 25
28 92 6 31 2.083106 2.083926 25
29 74 6 40 1.792489 1.792780 22
30 112 7 9 1.729990 1.730003 22
31 80 7 16 2.372083 2.372680 27
32 81 7 25 1.865917 1.866093 22
33 101 7 32 1.878145 1.878580 24
34 93 7 38 1.806743 1.807018 23
35 48 10 16 2.316958 2.317715 27
36 44 10 17 1.917028 1.917951 23
37 103 10 24 1.945184 1.945399 23
38 79 10 32 1.994502 1.995342 24
39 49 10 35 1.978292 1.979017 27
40 46 10 37 1.718650 1.718682 22
41 111 11 13 2.426090 2.426521 27
42 78 11 19 1.736565 1.736576 23
43 119 11 20 1.841916 1.842275 23
44 121 11 22 2.083701 2.083989 26
45 117 11 29 1.803504 1.803838 22
46 110 11 33 2.117235 2.118160 25
47 122 12 15 2.391371 2.392017 27
48 123 12 18 1.858680 1.858827 22
49 77 12 30 1.729931 1.729942 21
50 91 12 31 1.822149 1.822521 23
51 114 12 34 1.857498 1.857907 22
52 116 13 36 1.709844 1.709930 21
53 50 14 17 3.036969 3.044909 33
54 52 14 23 3.064236 3.192296 35
55 61 14 28 3.102114 3.171050 35
56 105 14 36 1.555684 1.555689 20
57 106 15 36 1.711725 1.711840 24
58 94 16 36 1.704267 1.704375 21
59 43 17 42 0.979409 0.979644 20

Timing

Factor
Cpu 18584.43
System 1067.74
Elapsed 20143.48


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