GENERAL INFO

Title: /SiW Si01W11O39-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115055
Program: ADF 2019
Author: Buils, Jordi
Formula: HO39SiW11
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -7
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.35
System 0.03
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.59
System 0.04
Elapsed 0.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.03
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.03
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -385.8862 eV
Kinetic Energy 407.6759 eV
Coulomb (Steric+OrbInt) Energy -17.7523 eV
XC Energy -410.3179 eV
Solvation -58.4870 eV
Total Bonding Energy -464.7675 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000071498
Orthogonalized Fragments: 0.00051858499188
SCF: 0.00034428316655

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
0.31183936 -1.81915771 1.55141652 2.41111422

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.25607592 4.93338405 -3.81937769 14.70495395 8.40317945 3.55112198

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.923068 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.516 41.678 223.321 314.514
Internal Energy (kcal.mol-1): 0.889 0.889 126.552 128.330
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 213.542 219.504
G (kJ.mol-1 // kcal.mol-1) -44696.2 // -10682.6

QTAIM

Geometry in the CP search

Atom x y z
W 0.104217 -2.537170 2.540141
W 0.125861 2.491607 -2.489352
W -0.098230 2.538929 2.481269
W 2.387072 -2.604300 0.010678
W 2.591409 2.495708 -0.153017
W -2.560815 2.457921 0.088078
W -2.552490 -2.480346 -0.131647
W -2.430030 -0.290314 -2.653363
W -2.508557 0.144269 2.575098
W 2.527182 -0.156138 2.519124
W 2.431619 -0.024414 -2.619116
Si -0.070279 -0.042032 -0.039118
O 0.888177 -1.014627 0.904844
O -1.113185 -0.925197 -0.943902
O 0.924047 0.883889 -0.994713
O -0.951989 0.951813 0.964349
O -3.004028 -1.120688 1.175983
O 2.953654 -1.161372 -1.135465
O -3.025997 1.149598 -1.079842
O 3.002873 1.165183 1.182453
O 1.299770 -1.158521 -3.318502
O 1.102490 1.116528 2.978212
O -1.123107 1.120212 -2.982285
O -1.153760 -1.128376 3.050923
O -1.131116 3.002874 -1.106662
O -1.178597 -2.979926 1.213461
O 1.138042 3.001911 1.135778
O 1.154896 -3.252906 -1.088163
O 3.374633 -1.501200 1.552269
O -3.464104 -1.592290 -1.558849
O 3.452370 1.552083 -1.470618
O -3.442257 1.524246 1.581751
O 1.469262 -1.492716 3.464310
O 1.544093 1.562887 -3.411045
O -1.516750 1.524307 3.462187
O -1.775185 -1.472850 -3.771440
O -1.525848 -3.627583 -1.304192
O -1.524675 3.411202 1.547938
O 1.509982 -3.438386 1.602598
O 1.504299 3.429987 -1.473937
O -0.237513 -3.725729 3.775556
O 3.832107 -0.160665 -3.678714
O -0.217082 3.715865 -3.689698
O 0.244686 3.731250 3.718376
O 3.727348 -3.727411 -0.174759
O 3.754451 3.744503 0.230285
O -3.752640 3.714128 -0.200496
O -3.814177 -3.633257 0.242699
O -3.800377 0.331271 -3.576364
O -3.723278 -0.200043 3.783774
O 3.706851 0.201996 3.759139
H -0.546887 -3.394940 -1.301702

Total CPs

Type CP Number
3,-3 52
3,-1 78
3,+1 37
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.104217 -2.537170 2.540141 0.4361414E+07
2 0.125861 2.491607 -2.489352 0.4361414E+07
3 -0.098230 2.538929 2.481269 0.4361414E+07
4 2.387072 -2.604300 0.010678 0.4361415E+07
5 2.591409 2.495708 -0.153017 0.4361415E+07
6 -2.560815 2.457921 0.088078 0.4361414E+07
7 -2.552490 -2.480346 -0.131647 0.4361414E+07
8 -2.430030 -0.290314 -2.653363 0.4361414E+07
9 -2.508557 0.144269 2.575098 0.4361414E+07
10 2.527182 -0.156138 2.519124 0.4361415E+07
11 2.431619 -0.024414 -2.619116 0.4361415E+07
12 -0.070279 -0.042032 -0.039118 0.1943313E+04
13 0.888177 -1.014627 0.904844 0.3186746E+03
14 -1.113185 -0.925197 -0.943902 0.3186387E+03
15 0.924047 0.883889 -0.994713 0.3186787E+03
16 -0.951989 0.951813 0.964349 0.3186668E+03
17 -3.004028 -1.120688 1.175983 0.3188741E+03
18 2.953654 -1.161372 -1.135465 0.3188178E+03
19 -3.025997 1.149598 -1.079842 0.3190357E+03
20 3.002873 1.165183 1.182453 0.3188444E+03
21 1.299770 -1.158521 -3.318502 0.3193307E+03
22 1.102490 1.116528 2.978212 0.3188747E+03
23 -1.123107 1.120212 -2.982285 0.3188308E+03
24 -1.153760 -1.128376 3.050923 0.3188725E+03
25 -1.131116 3.002874 -1.106662 0.3188602E+03
26 -1.178597 -2.979926 1.213461 0.3188775E+03
27 1.138042 3.001911 1.135778 0.3188875E+03
28 1.154896 -3.252906 -1.088163 0.3192051E+03
29 3.374633 -1.501200 1.552269 0.3190077E+03
30 -3.464104 -1.592290 -1.558849 0.3189342E+03
31 3.452370 1.552083 -1.470618 0.3190467E+03
32 -3.442257 1.524246 1.581751 0.3189386E+03
33 1.469262 -1.492716 3.464310 0.3189337E+03
34 1.544093 1.562887 -3.411045 0.3189282E+03
35 -1.516750 1.524307 3.462187 0.3189499E+03
36 -1.775185 -1.472850 -3.771440 0.3192696E+03
37 -1.525848 -3.627583 -1.304192 0.3187176E+03
38 -1.524675 3.411202 1.547938 0.3189581E+03
39 1.509982 -3.438386 1.602598 0.3189375E+03
40 1.504299 3.429987 -1.473937 0.3189315E+03
41 -0.237513 -3.725729 3.775556 0.3192778E+03
42 3.832107 -0.160665 -3.678714 0.3192184E+03
43 -0.217082 3.715865 -3.689698 0.3192802E+03
44 0.244686 3.731250 3.718376 0.3192574E+03
45 3.727348 -3.727411 -0.174759 0.3192317E+03
46 3.754451 3.744503 0.230285 0.3192654E+03
47 -3.752640 3.714128 -0.200496 0.3192448E+03
48 -3.814177 -3.633257 0.242699 0.3192812E+03
49 -3.800377 0.331271 -3.576364 0.3192156E+03
50 -3.723278 -0.200043 3.783774 0.3192772E+03
51 3.706851 0.201996 3.759139 0.3192676E+03
52 -0.546887 -3.394940 -1.301702 0.4297186E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -1.783285 -0.535433 2.811378 0.1477609E+00 0.6231301E+00 0.1241192E+01 0.4567027E+01 0.1664436E-01 0.2224322E+00 -0.2890818E+00 -0.6664966E-01
54 -3.233810 -3.102469 0.068556 0.2355245E+00 0.9030325E+00 0.3092429E+01 0.6854408E+01 0.1447258E-02 0.4084118E+00 -0.5910655E+00 -0.1826537E+00
55 -2.076075 -0.929001 -3.256055 0.2327043E+00 0.8940783E+00 0.3010841E+01 0.6785443E+01 0.1488825E-01 0.4017930E+00 -0.5800663E+00 -0.1782734E+00
60 -0.040280 0.008172 2.947524 0.6302384E-02 0.2550318E-01 0.9403915E-03 0.5810234E+00 0.1920148E+01 0.4867944E-02 -0.3360094E-02 0.1507851E-02
62 -2.730504 0.463511 -1.821833 0.7102583E-01 0.2961316E+00 0.2430865E+00 0.2834581E+01 0.6032277E-02 0.8433065E-01 -0.9462839E-01 -0.1029774E-01
63 -2.755478 -0.527791 1.827087 0.1370083E+00 0.5728679E+00 0.1043731E+01 0.4379959E+01 0.1074833E-01 0.2000254E+00 -0.2568338E+00 -0.5680842E-01
65 1.608335 -1.775600 0.454370 0.5281952E-01 0.1990077E+00 0.1068219E+00 0.2574744E+01 0.1134104E-01 0.5451770E-01 -0.5928347E-01 -0.4765768E-02
67 -1.819566 -2.729571 0.580660 0.1246725E+00 0.5218991E+00 0.8547701E+00 0.4108133E+01 0.1839760E-01 0.1763178E+00 -0.2221608E+00 -0.4584302E-01
68 1.313615 -2.141143 -2.140370 0.7053322E-02 0.2876325E-01 0.1368394E-02 0.6214861E+00 0.7543805E+00 0.5538707E-02 -0.3886601E-02 0.1652106E-02
75 -0.562895 -1.783894 2.797024 0.1345042E+00 0.5637380E+00 0.1008309E+01 0.4316143E+01 0.8566992E-02 0.1953386E+00 -0.2497427E+00 -0.5440408E-01
76 -0.233222 -1.287689 -3.509428 0.5838043E-02 0.2316527E-01 0.9996545E-03 0.5630599E+00 0.1618176E+00 0.4404354E-02 -0.3017392E-02 0.1386963E-02
81 0.489509 -1.742847 1.690799 0.5188621E-01 0.1985236E+00 0.1031402E+00 0.2505461E+01 0.7637725E-02 0.5381198E-01 -0.5799306E-01 -0.4181079E-02
82 0.829736 -1.970811 3.014514 0.1398925E+00 0.5535403E+00 0.1034849E+01 0.4693044E+01 0.3991598E-01 0.2004979E+00 -0.2626108E+00 -0.6211285E-01
88 0.853230 -3.001295 2.028777 0.1535525E+00 0.6067900E+00 0.1265804E+01 0.5000376E+01 0.6412823E-01 0.2275558E+00 -0.3034140E+00 -0.7585826E-01
91 1.717226 -2.951496 -0.576694 0.2199425E+00 0.8666616E+00 0.2727370E+01 0.6372045E+01 0.2288701E-01 0.3745439E+00 -0.5324223E+00 -0.1578785E+00
92 1.916128 -3.027329 0.856734 0.1243795E+00 0.4805586E+00 0.7893918E+00 0.4444073E+01 0.2413562E-01 0.1690780E+00 -0.2180164E+00 -0.4893835E-01
94 1.677251 -0.579480 1.682801 0.4246454E-01 0.1586986E+00 0.6183194E-01 0.2244316E+01 0.3325763E-01 0.4129018E-01 -0.4290571E-01 -0.1615525E-02
95 1.725635 1.662537 -0.567694 0.4129890E-01 0.1539777E+00 0.5782964E-01 0.2208273E+01 0.1900028E-01 0.3983065E-01 -0.4116687E-01 -0.1336226E-02
96 2.001533 2.976656 -0.853017 0.1408093E+00 0.5510000E+00 0.1043067E+01 0.4766290E+01 0.3278352E-01 0.2012594E+00 -0.2647688E+00 -0.6350940E-01
97 1.817536 2.749209 0.529888 0.1181999E+00 0.5005098E+00 0.7653893E+00 0.3919486E+01 0.1109052E-01 0.1651575E+00 -0.2051876E+00 -0.4003006E-01
100 2.952426 0.802819 -2.005812 0.7560274E-01 0.3028400E+00 0.2652284E+00 0.3075831E+01 0.2010021E-02 0.8928520E-01 -0.1028604E+00 -0.1357520E-01
104 3.039858 1.980800 -0.860681 0.1891424E+00 0.7347658E+00 0.1959824E+01 0.5844928E+01 0.5351795E-01 0.3014049E+00 -0.4191183E+00 -0.1177134E+00
105 2.793379 1.784873 0.559150 0.1433809E+00 0.6025465E+00 0.1163050E+01 0.4492020E+01 0.1341626E-01 0.2132015E+00 -0.2757664E+00 -0.6256491E-01
107 -1.723814 1.675778 0.523774 0.5165976E-01 0.1961836E+00 0.1011720E+00 0.2516929E+01 0.1515308E-01 0.5327145E-01 -0.5749700E-01 -0.4225544E-02
108 -2.001728 2.946274 0.859521 0.1160619E+00 0.4627392E+00 0.6881658E+00 0.4112375E+01 0.2022716E-01 0.1564131E+00 -0.1971414E+00 -0.4072828E-01
109 -3.204140 3.136018 -0.066403 0.2324093E+00 0.8670801E+00 0.2934107E+01 0.6981948E+01 0.9235355E-02 0.3967595E+00 -0.5767490E+00 -0.1799895E+00
110 -2.796511 1.749684 -0.538945 0.1954447E+00 0.8004929E+00 0.2192891E+01 0.5666246E+01 0.2046305E-01 0.3224067E+00 -0.4446902E+00 -0.1222835E+00
111 -3.011151 1.954516 0.882772 0.1339418E+00 0.5225499E+00 0.9337787E+00 0.4623944E+01 0.3206102E-01 0.1877684E+00 -0.2448993E+00 -0.5713089E-01
112 -1.733207 0.458706 -2.811884 0.1352665E+00 0.5673601E+00 0.1029774E+01 0.4329169E+01 0.1209347E-01 0.1969016E+00 -0.2519632E+00 -0.5506156E-01
113 -1.700325 0.541329 1.735969 0.5045340E-01 0.1919546E+00 0.9556345E-01 0.2473045E+01 0.9440326E-02 0.5177212E-01 -0.5555558E-01 -0.3783468E-02
116 -1.969557 0.879922 3.031387 0.1531598E+00 0.6005263E+00 0.1250553E+01 0.5031018E+01 0.5220284E-01 0.2259735E+00 -0.3018154E+00 -0.7584192E-01
122 -1.795902 2.734094 -0.545870 0.1398925E+00 0.5799697E+00 0.1090022E+01 0.4479179E+01 0.1033084E-01 0.2049028E+00 -0.2648132E+00 -0.5991038E-01
123 -0.011103 2.935209 0.028114 0.6228377E-02 0.2513086E-01 0.9142779E-03 0.5781368E+00 0.1876208E+01 0.4793855E-02 -0.3304994E-02 0.1488860E-02
125 -0.859931 2.987419 1.974293 0.1545046E+00 0.6036269E+00 0.1270925E+01 0.5078635E+01 0.4810010E-01 0.2283378E+00 -0.3057689E+00 -0.7743112E-01
126 -0.539930 1.756860 -2.736417 0.1468574E+00 0.6252085E+00 0.1234265E+01 0.4505552E+01 0.1718269E-01 0.2215726E+00 -0.2868432E+00 -0.6527051E-01
128 -0.521070 1.711413 1.691985 0.5317881E-01 0.2052463E+00 0.1107828E+00 0.2524850E+01 0.1559488E-01 0.5580005E-01 -0.6028853E-01 -0.4488481E-02
130 -0.848915 1.990426 2.984768 0.1238345E+00 0.4882865E+00 0.7899283E+00 0.4341846E+01 0.2776904E-01 0.1697171E+00 -0.2173626E+00 -0.4764550E-01
131 0.019013 -3.354714 -1.221247 0.4138083E-01 0.1192026E+00 0.7516410E-01 0.2861934E+01 0.6242236E-02 0.3408167E-01 -0.3836270E-01 -0.4281031E-02
132 1.765971 0.519954 2.746886 0.1318832E+00 0.5540879E+00 0.9623532E+00 0.4249621E+01 0.1047287E-01 0.1904590E+00 -0.2423960E+00 -0.5193699E-01
133 0.880741 1.985016 -2.963927 0.1479684E+00 0.5862559E+00 0.1169508E+01 0.4865648E+01 0.6252551E-01 0.2165641E+00 -0.2865642E+00 -0.7000014E-01
136 0.859397 2.972921 -1.939135 0.1396592E+00 0.5504496E+00 0.1027727E+01 0.4706283E+01 0.4335266E-01 0.1996821E+00 -0.2617517E+00 -0.6206968E-01
137 2.891299 -2.014468 0.821191 0.8855557E-01 0.3526607E+00 0.3766081E+00 0.3437816E+01 0.5046255E-02 0.1092927E+00 -0.1304203E+00 -0.2112754E-01
138 2.965761 -0.876910 1.991723 0.1771938E+00 0.6905031E+00 0.1704844E+01 0.5578642E+01 0.5642921E-01 0.2755867E+00 -0.3785477E+00 -0.1029610E+00
139 -3.020662 -1.997874 -0.894923 0.1552441E+00 0.6046556E+00 0.1287340E+01 0.5110505E+01 0.7637611E-01 0.2295299E+00 -0.3078959E+00 -0.7836600E-01
140 -2.775313 -1.754710 0.566319 0.1403670E+00 0.5876341E+00 0.1101618E+01 0.4445779E+01 0.1496138E-01 0.2067928E+00 -0.2666771E+00 -0.5988429E-01
141 -2.928157 0.091110 0.126491 0.6142740E-02 0.2500541E-01 0.8423822E-03 0.5677836E+00 0.4352017E+01 0.4759137E-02 -0.3266922E-02 0.1492215E-02
142 -1.983989 -3.075241 -0.745693 0.1489375E+00 0.5559467E+00 0.1144562E+01 0.5187045E+01 0.1151058E+00 0.2128128E+00 -0.2866389E+00 -0.7382612E-01
143 -0.079306 -3.178975 3.207206 0.2368286E+00 0.8852195E+00 0.3064296E+01 0.7056981E+01 0.1967016E-02 0.4078273E+00 -0.5943497E+00 -0.1865224E+00
145 -0.057969 3.152572 -3.137542 0.2365265E+00 0.8898012E+00 0.3071028E+01 0.7005726E+01 0.1286762E-02 0.4080378E+00 -0.5936254E+00 -0.1855875E+00
146 0.085603 3.182375 3.149349 0.2344163E+00 0.8765810E+00 0.2997828E+01 0.7005955E+01 0.2377244E-02 0.4019838E+00 -0.5848224E+00 -0.1828386E+00
149 1.649132 0.425459 -1.774683 0.4867087E-01 0.1812530E+00 0.8693763E-01 0.2466664E+01 0.1446031E-01 0.4883758E-01 -0.5236192E-01 -0.3524340E-02
150 -2.962824 -0.976200 -2.060522 0.1275286E+00 0.4866360E+00 0.8297608E+00 0.4575323E+01 0.3515338E-01 0.1738775E+00 -0.2260961E+00 -0.5221854E-01
152 -3.170871 0.045469 -3.148429 0.2266298E+00 0.8569485E+00 0.2816139E+01 0.6774130E+01 0.2660917E-01 0.3847031E+00 -0.5551691E+00 -0.1704660E+00
153 -3.164679 -0.040643 3.227760 0.2370106E+00 0.8832449E+00 0.3062672E+01 0.7081822E+01 0.1050018E-02 0.4078318E+00 -0.5948523E+00 -0.1870205E+00
154 -1.738119 -0.596665 -1.758170 0.6737385E-01 0.2637747E+00 0.1980240E+00 0.2914287E+01 0.3025558E-01 0.7599224E-01 -0.8604081E-01 -0.1004857E-01
155 -0.544596 2.746193 -1.749782 0.1411112E+00 0.5928549E+00 0.1115631E+01 0.4445634E+01 0.1080937E-01 0.2086265E+00 -0.2690393E+00 -0.6041276E-01
156 0.517885 1.654665 -1.708308 0.5609665E-01 0.2154674E+00 0.1245865E+00 0.2629016E+01 0.7700854E-02 0.5951402E-01 -0.6516121E-01 -0.5647183E-02
157 0.563202 2.770293 1.759135 0.1615072E+00 0.6734328E+00 0.1491658E+01 0.4901234E+01 0.1996751E-01 0.2497660E+00 -0.3311737E+00 -0.8140777E-01
158 0.540662 1.776659 2.730806 0.1454050E+00 0.6086125E+00 0.1190025E+01 0.4552374E+01 0.1183043E-01 0.2168784E+00 -0.2816037E+00 -0.6472528E-01
159 2.913409 -0.011743 0.032697 0.5249567E-02 0.2121405E-01 0.6061685E-03 0.5150649E+00 0.5149769E+01 0.3990951E-02 -0.2678389E-02 0.1312562E-02
160 3.164379 0.036435 3.189125 0.2367282E+00 0.8702865E+00 0.3023717E+01 0.7173002E+01 0.5776686E-02 0.4051547E+00 -0.5927378E+00 -0.1875831E+00
161 -1.795474 -1.665810 -0.530019 0.6503898E-01 0.2532205E+00 0.1796979E+00 0.2862445E+01 0.1656082E-01 0.7240465E-01 -0.8150419E-01 -0.9099531E-02
162 1.819636 -0.636458 -2.997243 0.2370107E+00 0.9072139E+00 0.3132529E+01 0.6894719E+01 0.1214638E-01 0.4118267E+00 -0.5968499E+00 -0.1850232E+00
163 1.953214 -0.865051 3.005816 0.1407013E+00 0.5537114E+00 0.1046559E+01 0.4736889E+01 0.3433177E-01 0.2015715E+00 -0.2647151E+00 -0.6314360E-01
164 3.110792 -3.210494 -0.087775 0.2306597E+00 0.8606257E+00 0.2892873E+01 0.6946272E+01 0.1583081E-01 0.3925268E+00 -0.5698972E+00 -0.1773704E+00
165 2.672869 -1.833229 -0.601430 0.1444309E+00 0.5965871E+00 0.1163130E+01 0.4592399E+01 0.8269984E-02 0.2135881E+00 -0.2780294E+00 -0.6444131E-01
166 3.219693 3.170405 0.053245 0.2364614E+00 0.8683772E+00 0.3013648E+01 0.7175276E+01 0.5624603E-02 0.4043481E+00 -0.5916020E+00 -0.1872538E+00
167 -0.582145 -2.755671 1.828802 0.1559330E+00 0.6559161E+00 0.1391166E+01 0.4746004E+01 0.2641555E-01 0.2390269E+00 -0.3140747E+00 -0.7504786E-01
168 0.338790 0.340732 -0.434157 0.1363562E+00 0.7064242E+00 0.1539550E+01 0.3523753E+01 0.2390212E-02 0.2214567E+00 -0.2663074E+00 -0.4485067E-01
169 -0.505878 -0.404798 -0.413134 0.1432210E+00 0.7727862E+00 0.1784278E+01 0.3495948E+01 0.3326476E-01 0.2413652E+00 -0.2895339E+00 -0.4816868E-01
170 2.694064 -0.629612 -1.826836 0.1397036E+00 0.5757637E+00 0.1082336E+01 0.4501755E+01 0.5029453E-02 0.2039584E+00 -0.2639759E+00 -0.6001747E-01
171 -2.989368 0.877282 2.034357 0.1442692E+00 0.5712348E+00 0.1107050E+01 0.4787267E+01 0.5004635E-01 0.2091497E+00 -0.2754907E+00 -0.6634100E-01
172 -0.764494 -3.444571 -1.301343 0.3092914E+00 -0.1585040E+01 0.5359494E+01 -0.6149683E+01 0.2174937E-02 0.1419722E+00 -0.6802045E+00 -0.5382322E+00
173 -0.432263 0.368509 0.375575 0.1348534E+00 0.6975203E+00 0.1498704E+01 0.3503427E+01 0.3883611E-02 0.2180747E+00 -0.2617693E+00 -0.4369461E-01
174 1.954167 0.819394 -3.020416 0.1295412E+00 0.4989060E+00 0.8615117E+00 0.4580798E+01 0.2836599E-01 0.1783755E+00 -0.2320245E+00 -0.5364898E-01
175 3.188034 -0.096629 -3.190963 0.2289734E+00 0.8482833E+00 0.2833621E+01 0.6961680E+01 0.2084609E-01 0.3874421E+00 -0.5628133E+00 -0.1753713E+00
176 2.763906 0.547712 1.804816 0.1398975E+00 0.5915729E+00 0.1109037E+01 0.4391588E+01 0.1324169E-01 0.2068432E+00 -0.2657931E+00 -0.5894993E-01
177 0.323852 -0.444903 0.350501 0.1366616E+00 0.7098067E+00 0.1552409E+01 0.3520065E+01 0.4480467E-02 0.2224080E+00 -0.2673644E+00 -0.4495635E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -2.264388 -1.213067 -1.299673 0.3323251E-01 0.1350656E+00 0.2503980E-01 0.1752563E+01 -0.4089439E+01 0.3237389E-01 -0.3098139E-01 0.1392507E-02
57 -1.718885 -0.461589 0.565153 0.9795874E-02 0.3981989E-01 0.1221615E-02 0.7761012E+00 -0.1409130E+01 0.7924327E-02 -0.5893680E-02 0.2030647E-02
58 0.504344 0.440911 1.654198 0.8704569E-02 0.3504986E-01 0.9315163E-03 0.7241675E+00 -0.1392534E+01 0.6899225E-02 -0.5035986E-02 0.1863240E-02
61 -2.791546 -0.230585 -0.223438 0.5832575E-02 0.2417634E-01 0.4925435E-03 0.5386705E+00 -0.1304782E+01 0.4572018E-02 -0.3099951E-02 0.1472067E-02
66 0.028571 -3.044256 0.103847 0.5528716E-02 0.2232492E-01 0.6088791E-03 0.5335770E+00 -0.4267000E+01 0.4217155E-02 -0.2853082E-02 0.1364074E-02
69 -1.760149 -1.714552 1.789752 0.1242792E-01 0.6234001E-01 0.2585651E-02 0.7370731E+00 -0.1247788E+01 0.1230455E-01 -0.9024097E-02 0.3280453E-02
70 -0.622449 -1.666543 0.496639 0.9154101E-02 0.3638577E-01 0.1016595E-02 0.7586493E+00 -0.1405951E+01 0.7214464E-02 -0.5332484E-02 0.1881979E-02
72 0.237046 -1.920626 -0.726345 0.5733742E-02 0.2221737E-01 0.5388544E-03 0.5697059E+00 -0.2241388E+01 0.4230286E-02 -0.2906228E-02 0.1324057E-02
74 -0.539013 -0.533886 1.683491 0.8592648E-02 0.3433518E-01 0.8868067E-03 0.7234672E+00 -0.1384053E+01 0.6757546E-02 -0.4931297E-02 0.1826249E-02
77 -0.273879 -0.936464 -2.602352 0.3419878E-02 0.1353604E-01 0.1402541E-03 0.3951900E+00 -0.1303790E+01 0.2478894E-02 -0.1573778E-02 0.9051152E-03
78 1.662482 0.486153 0.514674 0.7603144E-02 0.2982590E-01 0.6778665E-03 0.6792166E+00 -0.1397299E+01 0.5815077E-02 -0.4173679E-02 0.1641398E-02
79 0.528168 1.660479 0.459641 0.8197296E-02 0.3263866E-01 0.8098846E-03 0.7036098E+00 -0.1395183E+01 0.6396646E-02 -0.4633628E-02 0.1763018E-02
80 1.245127 -1.176306 2.155124 0.2618531E-01 0.9728198E-01 0.1263233E-01 0.1635599E+01 -0.3381709E+01 0.2284343E-01 -0.2136636E-01 0.1477068E-02
83 0.178207 -0.211830 2.956106 0.6187573E-02 0.2601544E-01 0.7159551E-03 0.5523943E+00 -0.2147162E+01 0.4934690E-02 -0.3365519E-02 0.1569171E-02
86 2.121790 -1.361992 1.103402 0.2672024E-01 0.1027755E+00 0.1426605E-01 0.1601244E+01 -0.3665912E+01 0.2398628E-01 -0.2227868E-01 0.1707599E-02
87 1.525702 -1.995599 -1.989540 0.6873954E-02 0.3031727E-01 0.9813941E-03 0.5648513E+00 -0.2109675E+01 0.5766409E-02 -0.3953501E-02 0.1812908E-02
89 1.944494 -1.984675 1.991548 0.1256556E-01 0.5732748E-01 0.1737235E-02 0.8163690E+00 -0.1033539E+01 0.1150460E-01 -0.8677321E-02 0.2827274E-02
90 1.226982 -2.218449 1.170202 0.2890034E-01 0.1118047E+00 0.1730138E-01 0.1677482E+01 -0.4191569E+01 0.2644872E-01 -0.2494626E-01 0.1502460E-02
98 0.207588 2.942745 -0.186611 0.6117773E-02 0.2564370E-01 0.6968754E-03 0.5499056E+00 -0.2157013E+01 0.4861517E-02 -0.3312109E-02 0.1549408E-02
99 2.911204 -0.122262 0.142401 0.5240771E-02 0.2148809E-01 0.5536425E-03 0.5070772E+00 -0.4455756E+01 0.4035352E-02 -0.2698684E-02 0.1336669E-02
101 2.912045 0.148455 -0.131802 0.5225013E-02 0.2143893E-01 0.5292750E-03 0.5056955E+00 -0.3267233E+01 0.4024886E-02 -0.2690041E-02 0.1334845E-02
102 2.181190 1.046925 -1.389470 0.2442189E-01 0.9065075E-01 0.1030866E-01 0.1562693E+01 -0.2703196E+01 0.2101093E-01 -0.1935917E-01 0.1651758E-02
103 1.611342 -0.561845 -0.536577 0.9191427E-02 0.3762446E-01 0.1067239E-02 0.7386654E+00 -0.1386718E+01 0.7428739E-02 -0.5451362E-02 0.1977376E-02
106 -1.728427 0.534217 -0.458315 0.1002676E-01 0.4038533E-01 0.1272952E-02 0.7955317E+00 -0.1423319E+01 0.8069547E-02 -0.6042762E-02 0.2026785E-02
114 -0.565026 0.472939 -1.664458 0.9643539E-02 0.3941508E-01 0.1199673E-02 0.7638561E+00 -0.1411818E+01 0.7823656E-02 -0.5793544E-02 0.2030113E-02
115 -1.190669 1.260871 2.192590 0.2813077E-01 0.1074812E+00 0.1576662E-01 0.1668207E+01 -0.3807831E+01 0.2538441E-01 -0.2389852E-01 0.1485895E-02
117 -2.181791 1.233260 1.241255 0.2807345E-01 0.1065963E+00 0.1564690E-01 0.1676347E+01 -0.3983378E+01 0.2521158E-01 -0.2377407E-01 0.1437509E-02
118 -1.745615 1.701844 -1.719807 0.1139049E-01 0.5528195E-01 0.2087813E-02 0.7187875E+00 -0.1288417E+01 0.1086932E-01 -0.7918160E-02 0.2951163E-02
119 -0.523556 1.640684 -0.523678 0.9048302E-02 0.3574392E-01 0.9747106E-03 0.7574539E+00 -0.1398582E+01 0.7085418E-02 -0.5234857E-02 0.1850561E-02
120 -1.310574 2.164377 1.155546 0.2891936E-01 0.1120782E+00 0.1714842E-01 0.1675226E+01 -0.3855931E+01 0.2650287E-01 -0.2498620E-01 0.1516670E-02
124 -0.208480 2.920450 0.220168 0.6147394E-02 0.2576712E-01 0.7133418E-03 0.5516949E+00 -0.2291076E+01 0.4886837E-02 -0.3331893E-02 0.1554944E-02
129 -0.226353 0.198155 2.937083 0.6227697E-02 0.2619173E-01 0.7409078E-03 0.5546190E+00 -0.2332911E+01 0.4970557E-02 -0.3393180E-02 0.1577376E-02
134 1.316223 2.124785 -1.123871 0.2657341E-01 0.9858758E-01 0.1281104E-01 0.1654004E+01 -0.3183520E+01 0.2322561E-01 -0.2180432E-01 0.1421290E-02
135 1.731803 1.742855 1.741667 0.1233837E-01 0.6156910E-01 0.2529250E-02 0.7373604E+00 -0.1254928E+01 0.1215313E-01 -0.8913976E-02 0.3239149E-02
144 1.307097 1.087521 -2.196192 0.2910314E-01 0.1122024E+00 0.1719118E-01 0.1691131E+01 -0.3802048E+01 0.2660661E-01 -0.2516262E-01 0.1443991E-02
148 -0.257612 -0.474817 -3.173427 0.3822727E-02 0.1519387E-01 0.2040316E-03 0.4238708E+00 -0.1566541E+01 0.2800656E-02 -0.1802843E-02 0.9978129E-03
151 -2.922609 0.156802 0.196640 0.6139104E-02 0.2540668E-01 0.7803766E-03 0.5582647E+00 -0.5287099E+01 0.4825433E-02 -0.3299195E-02 0.1526238E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 -2.374125 0.051795 0.082696 0.5396388E-02 0.2274991E-01 0.2499916E-03 0.5028889E+00 -0.2623104E+00 0.4268347E-02 -0.2849216E-02 0.1419131E-02
64 0.001351 -0.053323 2.263645 0.4999102E-02 0.2078376E-01 0.1827405E-03 0.4845915E+00 -0.2909361E+00 0.3883611E-02 -0.2571282E-02 0.1312328E-02
71 -1.113954 -1.081395 1.143772 0.5219447E-02 0.2075313E-01 0.1512616E-03 0.5214792E+00 -0.1407996E+00 0.3909785E-02 -0.2631288E-02 0.1278497E-02
73 -0.119344 -2.348655 -0.175004 0.4158992E-02 0.1700601E-01 0.1162704E-03 0.4358371E+00 -0.2387725E+00 0.3143162E-02 -0.2034821E-02 0.1108340E-02
84 -1.132723 1.089607 -1.105130 0.5286554E-02 0.2091288E-01 0.1523622E-03 0.5286324E+00 -0.1645149E+00 0.3946114E-02 -0.2664009E-02 0.1282105E-02
85 2.294444 -0.004410 0.033617 0.4445050E-02 0.1861013E-01 0.1592691E-03 0.4449641E+00 -0.2416341E+00 0.3446723E-02 -0.2240914E-02 0.1205809E-02
93 1.922028 -1.963210 1.967004 0.1256477E-01 0.5709187E-01 0.1626228E-02 0.8196531E+00 -0.9631683E+00 0.1146513E-01 -0.8657283E-02 0.2807842E-02
121 1.095688 1.053933 1.034792 0.4654704E-02 0.1838628E-01 0.1202872E-03 0.4863392E+00 -0.9362930E-01 0.3436963E-02 -0.2277355E-02 0.1159608E-02
127 0.042000 2.248977 -0.020560 0.4937464E-02 0.2049854E-01 0.1785305E-03 0.4812789E+00 -0.2945221E+00 0.3827486E-02 -0.2530338E-02 0.1297148E-02
147 -0.197785 -0.563972 -2.576471 0.3344377E-02 0.1330140E-01 0.1131229E-03 0.3874727E+00 -0.8182509E+00 0.2431647E-02 -0.1537944E-02 0.8937031E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 81 1 13 2.367895 2.368602 29
2 75 1 24 1.956555 1.956916 26
3 167 1 26 1.897821 1.898258 23
4 82 1 33 1.951492 1.952059 28
5 88 1 39 1.915033 1.915540 23
6 143 1 41 1.748056 1.748065 23
7 177 2 13 1.660013 1.660024 21
8 169 2 14 1.638983 1.639055 20
9 168 2 15 1.661077 1.661083 21
10 173 2 16 1.664958 1.664967 21
11 156 3 15 2.335766 2.336464 27
12 126 3 23 1.919278 1.919685 28
13 155 3 25 1.937322 1.937798 24
14 133 3 34 1.929617 1.930184 24
15 136 3 40 1.952361 1.952924 25
16 145 3 43 1.748499 1.748509 22
17 128 4 16 2.355608 2.356238 27
18 158 4 22 1.926630 1.927047 29
19 157 4 27 1.884958 1.885328 27
20 130 4 35 2.000964 2.001486 25
21 125 4 38 1.914867 1.915377 27
22 146 4 44 1.752044 1.752055 25
23 65 5 13 2.360779 2.361427 29
24 165 5 18 1.927874 1.928255 23
25 91 5 28 1.773809 1.773901 22
26 137 5 29 2.137430 2.137905 25
27 92 5 39 1.999799 2.000339 23
28 164 5 45 1.758438 1.758454 23
29 95 6 15 2.467085 2.467689 29
30 105 6 20 1.929528 1.929974 25
31 97 6 27 2.007364 2.007736 25
32 104 6 31 1.835145 1.835474 23
33 96 6 40 1.949234 1.949776 27
34 166 6 46 1.749022 1.749033 21
35 107 7 16 2.371610 2.372152 27
36 110 7 19 1.814426 1.814773 22
37 122 7 25 1.941241 1.941573 25
38 111 7 32 1.969708 1.970199 23
39 108 7 38 2.028182 2.028657 25
40 109 7 47 1.755500 1.755514 23
41 161 8 14 2.269327 2.270162 27
42 140 8 17 1.939705 1.940149 23
43 67 8 26 1.986575 1.986966 27
44 139 8 30 1.912220 1.912739 23
45 142 8 37 1.935202 1.936316 28
46 54 8 48 1.749626 1.749648 22
47 154 9 14 2.249314 2.250159 27
48 62 9 19 2.214609 2.214976 28
49 112 9 23 1.950852 1.951217 23
50 150 9 30 1.990581 1.991124 24
51 55 9 36 1.754227 1.754232 21
52 152 9 49 1.765262 1.765292 23
53 113 10 16 2.381080 2.381780 27
54 63 10 17 1.950161 1.950604 27
55 53 10 24 1.918726 1.919137 23
56 171 10 32 1.939813 1.940332 23
57 116 10 35 1.917059 1.917581 25
58 153 10 50 1.747855 1.747863 22
59 94 11 13 2.455450 2.456067 29
60 176 11 20 1.938779 1.939150 23
61 132 11 22 1.964736 1.965165 24
62 138 11 29 1.860692 1.861108 22
63 163 11 33 1.949105 1.949629 25
64 160 11 51 1.748575 1.748589 25
65 149 12 15 2.395093 2.395788 27
66 170 12 18 1.940725 1.941074 23
67 162 12 21 1.748262 1.748282 23
68 100 12 31 2.201436 2.201927 25
69 174 12 34 1.983527 1.984057 23
70 175 12 42 1.761443 1.761464 23
71 141 17 19 3.200536 3.216302 35
72 159 18 20 3.284513 3.288000 35
73 68 21 28 3.062981 3.077164 33
74 76 21 36 3.123988 3.126555 33
75 60 22 24 3.183637 3.187583 35
76 123 25 27 3.190238 3.194343 35
77 131 28 52 1.720999 1.723266 24
78 172 37 52 1.006227 1.006340 20

Timing

Factor
Cpu 48383.52
System 386.67
Elapsed 49592.62


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