GENERAL INFO

Title: /SiW Si01W11O39-3H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115052
Program: ADF 2019
Author: Buils, Jordi
Formula: H3O39SiW11
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: -5
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 0.36
System 0.01
Elapsed 0.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.02
Elapsed 0.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.52

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 -397.3948 eV
Kinetic Energy 409.6299 eV
Coulomb (Steric+OrbInt) Energy -43.6652 eV
XC Energy -404.3602 eV
Solvation -29.4684 eV
Total Bonding Energy -465.2587 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000071614
Orthogonalized Fragments: 0.00050936876370
SCF: 0.00033816968651

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
0.06917513 -1.80567623 -2.57913176 3.14915425

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.45347289 2.37318548 -1.74670327 9.79646522 13.86225823 5.65700766

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.514029 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.518 41.668 222.075 313.261
Internal Energy (kcal.mol-1): 0.889 0.889 140.275 142.053
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 216.577 222.539
G (kJ.mol-1 // kcal.mol-1) -44684.6 // -10679.9

QTAIM

Geometry in the CP search

Atom x y z
W 0.110290 -2.532119 2.513059
W 0.125723 2.470083 -2.494679
W -0.109304 2.514949 2.523483
W 2.433355 -2.576181 0.019129
W 2.526697 2.510668 -0.098340
W -2.545702 2.495347 0.147306
W -2.571004 -2.460310 -0.114296
W -2.530873 -0.141295 -2.514362
W -2.517690 0.126052 2.581213
W 2.535138 -0.172169 2.517154
W 2.580363 0.094652 -2.536314
Si -0.065391 -0.022114 -0.010313
O 0.905256 -0.981198 0.926549
O -1.116106 -0.893701 -0.903008
O 0.922547 0.915143 -0.951901
O -0.956021 0.961442 0.990327
O -3.040444 -1.132261 1.212623
O 3.052271 -1.131367 -1.122560
O -3.031810 1.139763 -1.113642
O 2.994573 1.165733 1.171102
O 1.318287 -1.229485 -3.084793
O 1.127936 1.150842 2.982051
O -1.137603 1.066719 -2.995496
O -1.158935 -1.127644 3.042340
O -1.154996 2.950536 -1.152865
O -1.176250 -2.966093 1.172778
O 1.123145 3.021595 1.124012
O 1.164932 -3.049597 -1.173047
O 3.390018 -1.507804 1.537073
O -3.521287 -1.514349 -1.476489
O 3.427740 1.524658 -1.483663
O -3.441519 1.523745 1.555761
O 1.472574 -1.493760 3.448801
O 1.529364 1.460389 -3.419616
O -1.532359 1.553076 3.453422
O -1.816643 -1.628015 -3.516161
O -1.532269 -3.493231 -1.432392
O -1.520403 3.426264 1.509753
O 1.506328 -3.426156 1.545190
O 1.513137 3.395494 -1.529668
O -0.223665 -3.729946 3.726709
O 3.845117 -0.133779 -3.705463
O -0.207915 3.648877 -3.726780
O 0.223389 3.733689 3.718577
O 3.696102 -3.756615 -0.215719
O 3.712083 3.736964 0.224666
O -3.733990 3.718705 -0.187294
O -3.783317 -3.662006 0.225149
O -3.753894 0.310185 -3.666922
O -3.720335 -0.180433 3.796286
O 3.715655 0.182898 3.741586
H -1.525829 -2.367628 -2.914429
H -0.547726 -3.339408 -1.310446
H 1.097431 -1.940738 -2.403166

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 0.110290 -2.532119 2.513059 0.4361414E+07
2 0.125723 2.470083 -2.494679 0.4361414E+07
3 -0.109304 2.514949 2.523483 0.4361414E+07
4 2.433355 -2.576181 0.019129 0.4361414E+07
5 2.526697 2.510668 -0.098340 0.4361414E+07
6 -2.545702 2.495347 0.147306 0.4361414E+07
7 -2.571004 -2.460310 -0.114296 0.4361414E+07
8 -2.530873 -0.141295 -2.514362 0.4361414E+07
9 -2.517690 0.126052 2.581213 0.4361414E+07
10 2.535138 -0.172169 2.517154 0.4361414E+07
11 2.580363 0.094652 -2.536314 0.4361415E+07
12 -0.065391 -0.022114 -0.010313 0.1943306E+04
13 0.905256 -0.981198 0.926549 0.3186678E+03
14 -1.116106 -0.893701 -0.903008 0.3186380E+03
15 0.922547 0.915143 -0.951901 0.3186661E+03
16 -0.956021 0.961442 0.990327 0.3186614E+03
17 -3.040444 -1.132261 1.212623 0.3188819E+03
18 3.052271 -1.131367 -1.122560 0.3188578E+03
19 -3.031810 1.139763 -1.113642 0.3188891E+03
20 2.994573 1.165733 1.171102 0.3188679E+03
21 1.318287 -1.229485 -3.084793 0.3187424E+03
22 1.127936 1.150842 2.982051 0.3188873E+03
23 -1.137603 1.066719 -2.995496 0.3188793E+03
24 -1.158935 -1.127644 3.042340 0.3188808E+03
25 -1.154996 2.950536 -1.152865 0.3188746E+03
26 -1.176250 -2.966093 1.172778 0.3188788E+03
27 1.123145 3.021595 1.124012 0.3188763E+03
28 1.164932 -3.049597 -1.173047 0.3191305E+03
29 3.390018 -1.507804 1.537073 0.3190122E+03
30 -3.521287 -1.514349 -1.476489 0.3189773E+03
31 3.427740 1.524658 -1.483663 0.3189702E+03
32 -3.441519 1.523745 1.555761 0.3189665E+03
33 1.472574 -1.493760 3.448801 0.3189589E+03
34 1.529364 1.460389 -3.419616 0.3189652E+03
35 -1.532359 1.553076 3.453422 0.3189671E+03
36 -1.816643 -1.628015 -3.516161 0.3187461E+03
37 -1.532269 -3.493231 -1.432392 0.3187283E+03
38 -1.520403 3.426264 1.509753 0.3189714E+03
39 1.506328 -3.426156 1.545190 0.3189568E+03
40 1.513137 3.395494 -1.529668 0.3189697E+03
41 -0.223665 -3.729946 3.726709 0.3193356E+03
42 3.845117 -0.133779 -3.705463 0.3193250E+03
43 -0.207915 3.648877 -3.726780 0.3193409E+03
44 0.223389 3.733689 3.718577 0.3193286E+03
45 3.696102 -3.756615 -0.215719 0.3192985E+03
46 3.712083 3.736964 0.224666 0.3193387E+03
47 -3.733990 3.718705 -0.187294 0.3193336E+03
48 -3.783317 -3.662006 0.225149 0.3193308E+03
49 -3.753894 0.310185 -3.666922 0.3193313E+03
50 -3.720335 -0.180433 3.796286 0.3193370E+03
51 3.715655 0.182898 3.741586 0.3193296E+03
52 -1.525829 -2.367628 -2.914429 0.4422367E+00
53 -0.547726 -3.339408 -1.310446 0.4337003E+00
54 1.097431 -1.940738 -2.403166 0.4264418E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.744011 -0.451844 0.605561 0.9538546E-02 0.3838392E-01 0.1120889E-02 0.7701952E+00 -0.1396161E+01 0.7629115E-02 -0.5662252E-02 0.1966863E-02
56 -0.596826 -1.641145 0.519411 0.9388485E-02 0.3745237E-01 0.1087530E-02 0.7687640E+00 -0.1416187E+01 0.7441730E-02 -0.5520367E-02 0.1921363E-02
58 -2.927670 0.143555 0.188315 0.5590448E-02 0.2320932E-01 0.6164447E-03 0.5228315E+00 -0.3256143E+01 0.4373827E-02 -0.2945324E-02 0.1428503E-02
63 -1.748201 1.681088 -1.736833 0.1201716E-01 0.5993147E-01 0.2390753E-02 0.7249273E+00 -0.1244549E+01 0.1179883E-01 -0.8614786E-02 0.3184041E-02
69 -0.553440 0.504019 -1.642619 0.9530448E-02 0.3878423E-01 0.1159504E-02 0.7611674E+00 -0.1409922E+01 0.7694092E-02 -0.5692127E-02 0.2001965E-02
70 -1.735516 0.583817 -0.419672 0.9996270E-02 0.4061322E-01 0.1251619E-02 0.7870621E+00 -0.1393560E+01 0.8100751E-02 -0.6048196E-02 0.2052555E-02
72 1.671974 -0.532943 -0.520266 0.8476980E-02 0.3385227E-01 0.8562531E-03 0.7173987E+00 -0.1377424E+01 0.6653944E-02 -0.4844821E-02 0.1809124E-02
74 -0.533685 -0.524270 1.692011 0.8847535E-02 0.3524279E-01 0.9419959E-03 0.7400255E+00 -0.1392543E+01 0.6960488E-02 -0.5110279E-02 0.1850209E-02
75 -0.164786 0.159198 2.907247 0.5796322E-02 0.2396670E-01 0.6808367E-03 0.5377649E+00 -0.4269387E+01 0.4531469E-02 -0.3071262E-02 0.1460206E-02
76 0.163445 -0.169902 2.927292 0.5719188E-02 0.2382879E-01 0.6121899E-03 0.5289344E+00 -0.2315584E+01 0.4496626E-02 -0.3036054E-02 0.1460571E-02
77 -1.254869 1.215850 2.204631 0.2929627E-01 0.1137188E+00 0.1796040E-01 0.1687076E+01 -0.4306106E+01 0.2694698E-01 -0.2546426E-01 0.1482723E-02
79 -0.204368 2.889495 0.177720 0.5779918E-02 0.2418882E-01 0.6262690E-03 0.5303158E+00 -0.2291133E+01 0.4565959E-02 -0.3084711E-02 0.1481247E-02
80 -0.545831 1.636362 -0.499134 0.9310642E-02 0.3694482E-01 0.1054418E-02 0.7685857E+00 -0.1411723E+01 0.7340607E-02 -0.5445007E-02 0.1895599E-02
81 -1.235004 2.174668 1.235309 0.2994354E-01 0.1177616E+00 0.1943793E-01 0.1689589E+01 -0.4669420E+01 0.2791731E-01 -0.2639420E-01 0.1523103E-02
83 0.512045 0.470961 1.671926 0.8844971E-02 0.3564507E-01 0.9668867E-03 0.7313204E+00 -0.1396375E+01 0.7027011E-02 -0.5142754E-02 0.1884257E-02
87 0.497378 1.675893 0.499588 0.8681787E-02 0.3475881E-01 0.9102140E-03 0.7270485E+00 -0.1386196E+01 0.6846108E-02 -0.5002513E-02 0.1843595E-02
91 1.861740 -1.768528 -1.723570 0.1452634E-01 0.6892750E-01 0.3587234E-02 0.8645983E+00 -0.1386909E+01 0.1397102E-01 -0.1071017E-01 0.3260850E-02
93 2.133125 -1.353113 1.098119 0.2725463E-01 0.1042073E+00 0.1450166E-01 0.1632233E+01 -0.3431861E+01 0.2445499E-01 -0.2285815E-01 0.1596833E-02
95 1.259144 -2.191003 1.135586 0.2902522E-01 0.1125035E+00 0.1745411E-01 0.1679086E+01 -0.4110730E+01 0.2662154E-01 -0.2511721E-01 0.1504332E-02
96 -2.180858 1.194431 1.296047 0.2880786E-01 0.1106619E+00 0.1693813E-01 0.1685776E+01 -0.4141993E+01 0.2621662E-01 -0.2476777E-01 0.1448858E-02
98 0.391860 -0.786041 -1.755328 0.5507297E-02 0.2153609E-01 0.4589125E-03 0.5495540E+00 -0.1838501E+01 0.4082484E-02 -0.2780945E-02 0.1301539E-02
99 1.659643 0.494943 0.530896 0.8199802E-02 0.3257454E-01 0.8020574E-03 0.7053541E+00 -0.1389205E+01 0.6386447E-02 -0.4629260E-02 0.1757187E-02
103 2.938392 -0.154296 0.188186 0.5516660E-02 0.2287594E-01 0.5879993E-03 0.5188335E+00 -0.2704181E+01 0.4307189E-02 -0.2895395E-02 0.1411795E-02
106 -1.763356 -1.714901 1.779643 0.1233882E-01 0.6215105E-01 0.2569448E-02 0.7305009E+00 -0.1247273E+01 0.1225023E-01 -0.8962704E-02 0.3287529E-02
113 0.156907 2.882242 -0.180205 0.5828990E-02 0.2423291E-01 0.6661271E-03 0.5368625E+00 -0.2961001E+01 0.4580891E-02 -0.3103555E-02 0.1477337E-02
116 0.067929 -2.922247 0.082335 0.5307844E-02 0.2141264E-01 0.5365902E-03 0.5197644E+00 -0.3360343E+01 0.4032503E-02 -0.2711847E-02 0.1320656E-02
121 0.321438 -1.747164 -0.691207 0.6924064E-02 0.2656755E-01 0.7023140E-03 0.6524243E+00 -0.1836403E+01 0.5150146E-02 -0.3658405E-02 0.1491741E-02
124 1.300693 2.134609 -1.128684 0.2840037E-01 0.1078594E+00 0.1555255E-01 0.1688996E+01 -0.3417173E+01 0.2556715E-01 -0.2416946E-01 0.1397695E-02
127 -2.295238 -1.159939 -1.227627 0.3230347E-01 0.1282450E+00 0.2219256E-01 0.1760576E+01 -0.3682283E+01 0.3078187E-01 -0.2950250E-01 0.1279373E-02
133 1.231362 -1.188854 2.161175 0.2771956E-01 0.1051242E+00 0.1501523E-01 0.1664259E+01 -0.3728600E+01 0.2481044E-01 -0.2333984E-01 0.1470604E-02
134 -0.154653 -2.151114 -1.070283 0.7330824E-02 0.2869050E-01 0.9515508E-03 0.6644512E+00 -0.2535885E+01 0.5576060E-02 -0.3979495E-02 0.1596565E-02
136 2.155488 1.158575 -1.254777 0.2690076E-01 0.1037238E+00 0.1493169E-01 0.1604510E+01 -0.4436426E+01 0.2422171E-01 -0.2251247E-01 0.1709237E-02
137 2.935452 0.153924 -0.118360 0.5552832E-02 0.2308536E-01 0.6315307E-03 0.5197575E+00 -0.3870119E+01 0.4347510E-02 -0.2923679E-02 0.1423830E-02
141 -2.164295 -2.142636 -2.028237 0.1207343E-01 0.5297620E-01 0.1822523E-02 0.8265142E+00 -0.1242912E+01 0.1065377E-01 -0.8063482E-02 0.2590284E-02
146 -0.296272 -0.564470 -2.995801 0.3534857E-02 0.1397608E-01 0.1566708E-03 0.4044338E+00 -0.1384943E+01 0.2564863E-02 -0.1635707E-02 0.9291568E-03
147 -1.590604 -1.938985 -1.904840 0.1142992E-01 0.5025096E-01 0.1529923E-02 0.7953183E+00 -0.1160692E+01 0.1004039E-01 -0.7518039E-02 0.2522350E-02
149 1.311969 1.089994 -2.159945 0.2851590E-01 0.1105938E+00 0.1673873E-01 0.1658418E+01 -0.3962433E+01 0.2607442E-01 -0.2450039E-01 0.1574033E-02
151 1.723304 1.756064 1.731633 0.1232191E-01 0.6180901E-01 0.2550118E-02 0.7328664E+00 -0.1254743E+01 0.1218891E-01 -0.8925564E-02 0.3263345E-02
158 -0.324582 -1.226679 -2.522277 0.3932162E-02 0.1569300E-01 0.1750784E-03 0.4301561E+00 -0.1287664E+01 0.2896769E-02 -0.1870287E-02 0.1026482E-02
174 0.263206 -1.507980 -1.641731 0.5495365E-02 0.2140044E-01 0.4785508E-03 0.5510420E+00 -0.2043029E+01 0.4058097E-02 -0.2766082E-02 0.1292014E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -3.192041 0.101568 -3.136550 0.2416890E+00 0.9223765E+00 0.3248834E+01 0.7005942E+01 0.4296900E-02 0.4229842E+00 -0.6153744E+00 -0.1923901E+00
59 -3.168025 -0.038514 3.238225 0.2441528E+00 0.9055482E+00 0.3248693E+01 0.7257790E+01 0.1495456E-02 0.4247697E+00 -0.6231523E+00 -0.1983826E+00
60 -1.706278 0.538859 1.751980 0.5063877E-01 0.1930075E+00 0.9634531E-01 0.2474634E+01 0.8642755E-02 0.5206887E-01 -0.5588586E-01 -0.3816995E-02
61 -2.783591 0.537046 -1.765444 0.1320952E+00 0.5596318E+00 0.9813942E+00 0.4218803E+01 0.6348520E-02 0.1916460E+00 -0.2433840E+00 -0.5173803E-01
62 -2.990973 0.867531 2.024707 0.1356063E+00 0.5353737E+00 0.9665341E+00 0.4607046E+01 0.3461182E-01 0.1919994E+00 -0.2501554E+00 -0.5815598E-01
64 -1.718364 1.695398 0.563364 0.5262616E-01 0.2015979E+00 0.1061125E+00 0.2526175E+01 0.9639249E-02 0.5481929E-01 -0.5923911E-01 -0.4419822E-02
66 -1.802273 2.722486 -0.541657 0.1337540E+00 0.5627021E+00 0.1000303E+01 0.4283967E+01 0.9392276E-02 0.1942252E+00 -0.2477749E+00 -0.5354970E-01
67 -1.988364 2.973735 0.871161 0.1434250E+00 0.5664451E+00 0.1092371E+01 0.4780756E+01 0.4287783E-01 0.2072423E+00 -0.2728734E+00 -0.6563107E-01
78 0.869883 1.921312 -2.969071 0.1367300E+00 0.5401403E+00 0.9852398E+00 0.4629631E+01 0.3740059E-01 0.1942171E+00 -0.2533992E+00 -0.5918206E-01
82 0.341461 0.366024 -0.399531 0.1377938E+00 0.7251011E+00 0.1606585E+01 0.3493528E+01 0.3857343E-02 0.2263986E+00 -0.2715218E+00 -0.4512328E-01
85 -0.066279 0.060485 2.919184 0.5804971E-02 0.2357032E-01 0.7564514E-03 0.5481690E+00 0.4065732E+01 0.4466741E-02 -0.3040903E-02 0.1425838E-02
89 0.853827 -2.991406 1.985776 0.1517136E+00 0.5985498E+00 0.1234651E+01 0.4968443E+01 0.5509534E-01 0.2236692E+00 -0.2977009E+00 -0.7403172E-01
90 1.908344 -0.619081 -2.801243 0.1574915E+00 0.6038564E+00 0.1322793E+01 0.5241327E+01 0.1122985E+00 0.2325181E+00 -0.3140721E+00 -0.8155399E-01
94 1.957448 -0.873538 2.996824 0.1458632E+00 0.5733161E+00 0.1132696E+01 0.4858049E+01 0.3678653E-01 0.2116026E+00 -0.2798762E+00 -0.6827357E-01
97 1.686727 -0.568938 1.691110 0.4636740E-01 0.1761705E+00 0.7785202E-01 0.2340820E+01 0.1618500E-01 0.4654438E-01 -0.4904615E-01 -0.2501766E-02
100 3.115839 -3.214507 -0.106744 0.2394082E+00 0.8878302E+00 0.3115111E+01 0.7164427E+01 0.1189674E-01 0.4130048E+00 -0.6040521E+00 -0.1910473E+00
101 0.518020 1.658355 -1.689505 0.5690300E-01 0.2188885E+00 0.1288437E+00 0.2650221E+01 0.7739789E-02 0.6065238E-01 -0.6658262E-01 -0.5930246E-02
102 2.921612 -2.001872 0.818825 0.9972612E-01 0.3977783E+00 0.4932266E+00 0.3715241E+01 0.1431107E-02 0.1278731E+00 -0.1563017E+00 -0.2842857E-01
104 -3.039799 -0.867533 -1.951871 0.1296648E+00 0.4977498E+00 0.8606114E+00 0.4598739E+01 0.1458664E-01 0.1783342E+00 -0.2322309E+00 -0.5389674E-01
105 -2.779895 -0.542646 1.847299 0.1433303E+00 0.6026604E+00 0.1161344E+01 0.4488527E+01 0.9543393E-02 0.2131541E+00 -0.2756431E+00 -0.6248901E-01
107 -1.998751 -2.993429 -0.802388 0.1372628E+00 0.5043053E+00 0.9420691E+00 0.4990847E+01 0.9795101E-01 0.1889222E+00 -0.2517680E+00 -0.6284584E-01
108 -0.858421 2.981639 1.973526 0.1368172E+00 0.5375250E+00 0.9820388E+00 0.4657103E+01 0.3344436E-01 0.1938921E+00 -0.2534029E+00 -0.5951080E-01
109 -0.544834 1.720031 -2.746183 0.1349769E+00 0.5706171E+00 0.1025902E+01 0.4289114E+01 0.1100407E-01 0.1970796E+00 -0.2515049E+00 -0.5442530E-01
110 -0.529045 1.705098 1.723125 0.5522912E-01 0.2141180E+00 0.1213486E+00 0.2577747E+01 0.1059334E-01 0.5868391E-01 -0.6383833E-01 -0.5154416E-02
111 -0.557266 2.709449 -1.775445 0.1484420E+00 0.6281820E+00 0.1256404E+01 0.4565158E+01 0.1373470E-01 0.2241866E+00 -0.2913277E+00 -0.6714108E-01
112 -0.053316 3.107124 -3.160881 0.2436309E+00 0.9146574E+00 0.3263543E+01 0.7159930E+01 0.1719914E-02 0.4253130E+00 -0.6219616E+00 -0.1966487E+00
114 0.008141 2.894707 -0.033888 0.5858954E-02 0.2374277E-01 0.7846532E-03 0.5526481E+00 0.2726066E+01 0.4503853E-02 -0.3072014E-02 0.1431839E-02
115 0.069218 3.173708 3.169478 0.2426750E+00 0.9073745E+00 0.3225680E+01 0.7170260E+01 0.2750663E-02 0.4223171E+00 -0.6177905E+00 -0.1954734E+00
117 0.501567 -1.722334 1.687567 0.5339984E-01 0.2053032E+00 0.1107175E+00 0.2541660E+01 0.7593335E-02 0.5595931E-01 -0.6059284E-01 -0.4633524E-02
118 1.746770 -2.824221 -0.618826 0.2041041E+00 0.8003730E+00 0.2315574E+01 0.6091726E+01 0.4784024E-02 0.3365477E+00 -0.4730022E+00 -0.1364545E+00
119 1.933655 -3.008145 0.830940 0.1311619E+00 0.5118077E+00 0.8958139E+00 0.4558822E+01 0.2507609E-01 0.1825196E+00 -0.2370873E+00 -0.5456770E-01
120 -0.243238 -1.414847 -3.253594 0.5536807E-02 0.2158155E-01 0.8335617E-03 0.5533028E+00 0.1000900E+00 0.4094472E-02 -0.2793557E-02 0.1300915E-02
122 1.640559 -1.744495 0.470649 0.4964885E-01 0.1878042E+00 0.9198479E-01 0.2460877E+01 0.6940893E-02 0.5055749E-01 -0.5416393E-01 -0.3606445E-02
123 2.748230 -1.803319 -0.587487 0.1392140E+00 0.5779672E+00 0.1079493E+01 0.4458423E+01 0.1145631E-01 0.2036955E+00 -0.2628991E+00 -0.5920366E-01
125 2.977459 -0.886790 1.982114 0.1751129E+00 0.6858965E+00 0.1673534E+01 0.5506613E+01 0.5821864E-01 0.2716897E+00 -0.3719053E+00 -0.1002156E+00
126 -1.806385 -1.639821 -0.501498 0.6361077E-01 0.2488505E+00 0.1704871E+00 0.2806892E+01 0.1560430E-01 0.7057910E-01 -0.7894558E-01 -0.8366478E-02
128 -1.784253 0.503672 -2.755147 0.1522721E+00 0.6433685E+00 0.1333769E+01 0.4650723E+01 0.1430052E-01 0.2319001E+00 -0.3029581E+00 -0.7105798E-01
130 1.139987 -2.294700 -1.990804 0.5032253E-01 0.1304719E+00 0.1054966E+00 0.3622711E+01 0.1425495E-01 0.4143956E-01 -0.5026115E-01 -0.8821590E-02
131 0.834304 -1.968460 2.992894 0.1397064E+00 0.5530232E+00 0.1034789E+01 0.4687021E+01 0.3735241E-01 0.2001718E+00 -0.2620879E+00 -0.6191603E-01
132 1.147291 -1.780365 -2.554298 0.3043119E+00 -0.1507185E+01 0.5093719E+01 -0.6294746E+01 0.3076713E-02 0.1441086E+00 -0.6650135E+00 -0.5209049E+00
135 0.032574 -1.975150 -1.021583 0.7431792E-02 0.2832902E-01 0.1222370E-02 0.6884476E+00 0.1286338E+01 0.5534130E-02 -0.3986005E-02 0.1548125E-02
138 2.989700 1.974267 -0.836391 0.1497913E+00 0.5938552E+00 0.1208613E+01 0.4902416E+01 0.3775610E-01 0.2202811E+00 -0.2920983E+00 -0.7181727E-01
139 2.760142 1.789315 0.578609 0.1515138E+00 0.6417966E+00 0.1319615E+01 0.4623484E+01 0.1329351E-01 0.2306051E+00 -0.3007611E+00 -0.7015596E-01
142 -3.060463 -1.945885 -0.842165 0.1550897E+00 0.6128813E+00 0.1299353E+01 0.5033556E+01 0.6980688E-01 0.2306874E+00 -0.3081545E+00 -0.7746708E-01
143 -2.804057 -1.750267 0.593067 0.1416596E+00 0.5945357E+00 0.1131212E+01 0.4461818E+01 0.1054259E-01 0.2096189E+00 -0.2706038E+00 -0.6098494E-01
144 -1.556535 -2.730662 -2.388222 0.3258688E-01 0.9646140E-01 0.4025414E-01 0.2375003E+01 0.3031052E-01 0.2562257E-01 -0.2712980E-01 -0.1507223E-02
148 0.546210 2.769440 1.774209 0.1426354E+00 0.5996335E+00 0.1151291E+01 0.4474789E+01 0.9088945E-02 0.2117403E+00 -0.2735723E+00 -0.6183195E-01
150 0.551084 1.782677 2.752032 0.1559530E+00 0.6563030E+00 0.1391652E+01 0.4744220E+01 0.1645796E-01 0.2391191E+00 -0.3141624E+00 -0.7504333E-01
152 1.691451 1.682824 -0.519638 0.4641275E-01 0.1746728E+00 0.7723371E-01 0.2364740E+01 0.7891804E-02 0.4632278E-01 -0.4897737E-01 -0.2654590E-02
153 1.976472 2.963342 -0.856992 0.1355378E+00 0.5350647E+00 0.9673739E+00 0.4605828E+01 0.2929091E-01 0.1918615E+00 -0.2499568E+00 -0.5809528E-01
154 1.775176 2.766509 0.552966 0.1434188E+00 0.6060133E+00 0.1167296E+01 0.4468288E+01 0.8918790E-02 0.2138290E+00 -0.2761546E+00 -0.6232565E-01
155 3.167792 3.174001 0.075422 0.2448637E+00 0.9019827E+00 0.3252719E+01 0.7321877E+01 0.1543804E-02 0.4255057E+00 -0.6255157E+00 -0.2000100E+00
156 -1.787965 -0.512499 -1.670276 0.6433490E-01 0.2532117E+00 0.1773312E+00 0.2811084E+01 0.1654353E-01 0.7186025E-01 -0.8041759E-01 -0.8557334E-02
157 -3.188006 3.156888 -0.032420 0.2434253E+00 0.9060180E+00 0.3235805E+01 0.7218041E+01 0.2963322E-02 0.4234895E+00 -0.6204744E+00 -0.1969850E+00
159 -1.982550 0.884903 3.027671 0.1438174E+00 0.5682449E+00 0.1100454E+01 0.4787365E+01 0.4212066E-01 0.2080573E+00 -0.2740534E+00 -0.6599607E-01
160 -0.767253 -3.371550 -1.336007 0.3127519E+00 -0.1603284E+01 0.5441901E+01 -0.6193498E+01 0.3191523E-02 0.1465333E+00 -0.6938876E+00 -0.5473543E+00
161 -0.576699 -2.746467 1.794909 0.1518298E+00 0.6399643E+00 0.1317529E+01 0.4652851E+01 0.1602828E-01 0.2307298E+00 -0.3014686E+00 -0.7073875E-01
162 -0.562356 -1.781472 2.779215 0.1311236E+00 0.5516208E+00 0.9576025E+00 0.4227731E+01 0.8431464E-02 0.1891078E+00 -0.2403104E+00 -0.5120261E-01
163 0.024421 -3.235251 -1.265141 0.3938538E-01 0.1153499E+00 0.6709898E-01 0.2723669E+01 0.2529387E-02 0.3231561E-01 -0.3579374E-01 -0.3478133E-02
164 -0.069183 -3.179614 3.169141 0.2435839E+00 0.9091531E+00 0.3248182E+01 0.7200958E+01 0.1936785E-02 0.4243078E+00 -0.6213272E+00 -0.1970195E+00
165 -1.825822 -2.713559 0.568572 0.1315172E+00 0.5570896E+00 0.9736024E+00 0.4207190E+01 0.1446359E-01 0.1905058E+00 -0.2417393E+00 -0.5123344E-01
166 3.013792 0.852414 -1.965698 0.1338827E+00 0.5410747E+00 0.9614408E+00 0.4462347E+01 0.2599751E-01 0.1907817E+00 -0.2462948E+00 -0.5551306E-01
167 -2.788789 1.766674 -0.523661 0.1493458E+00 0.6305997E+00 0.1268971E+01 0.4593896E+01 0.1468587E-01 0.2258045E+00 -0.2939591E+00 -0.6815458E-01
168 -3.005768 1.966987 0.896767 0.1473915E+00 0.5784815E+00 0.1156469E+01 0.4899041E+01 0.4272003E-01 0.2144971E+00 -0.2843739E+00 -0.6987674E-01
169 0.864983 2.945880 -1.969875 0.1489310E+00 0.5888098E+00 0.1189453E+01 0.4897185E+01 0.4887518E-01 0.2182812E+00 -0.2893600E+00 -0.7107879E-01
170 2.813485 -0.560689 -1.780724 0.1439782E+00 0.5973162E+00 0.1157977E+01 0.4562854E+01 0.1516937E-01 0.2131138E+00 -0.2768986E+00 -0.6378476E-01
171 -0.866018 1.993044 3.000588 0.1395020E+00 0.5501261E+00 0.1029393E+01 0.4700219E+01 0.3802819E-01 0.1994258E+00 -0.2613200E+00 -0.6189422E-01
172 -2.145461 -0.943259 -3.020723 0.1506172E+00 0.5714281E+00 0.1190095E+01 0.5141730E+01 0.1231240E+00 0.2176601E+00 -0.2924631E+00 -0.7480303E-01
173 -0.430673 0.384687 0.403609 0.1354623E+00 0.7097739E+00 0.1541279E+01 0.3468888E+01 0.3659567E-02 0.2208842E+00 -0.2643250E+00 -0.4344078E-01
175 0.199821 -1.132284 -1.866822 0.5770314E-02 0.2255181E-01 0.7413314E-03 0.5672366E+00 0.5204200E+00 0.4291643E-02 -0.2945335E-02 0.1346309E-02
176 1.720748 0.501005 -1.713757 0.4445141E-01 0.1670516E+00 0.6955000E-01 0.2300939E+01 0.1343922E-01 0.4385758E-01 -0.4595226E-01 -0.2094680E-02
177 1.784149 0.528371 2.748578 0.1243627E+00 0.5253009E+00 0.8548329E+00 0.4064638E+01 0.1298135E-01 0.1765151E+00 -0.2217049E+00 -0.4518983E-01
178 3.173396 0.019052 3.179356 0.2437704E+00 0.8990191E+00 0.3225005E+01 0.7291427E+01 0.4185592E-02 0.4229670E+00 -0.6211793E+00 -0.1982122E+00
179 -1.789383 -0.543638 2.810259 0.1527585E+00 0.6432657E+00 0.1332735E+01 0.4676259E+01 0.1629055E-01 0.2325475E+00 -0.3042786E+00 -0.7173107E-01
180 2.009834 0.820939 -2.989047 0.1453632E+00 0.5733318E+00 0.1129348E+01 0.4830194E+01 0.3696732E-01 0.2109430E+00 -0.2785530E+00 -0.6761002E-01
181 3.264421 -0.028276 -3.168763 0.2439316E+00 0.8942669E+00 0.3212793E+01 0.7338256E+01 0.3167034E-02 0.4224761E+00 -0.6213855E+00 -0.1989094E+00
182 2.940569 0.038129 -0.001567 0.5565865E-02 0.2263202E-01 0.7037284E-03 0.5322443E+00 0.3966901E+01 0.4273909E-02 -0.2889815E-02 0.1384095E-02
183 2.763037 0.539118 1.798226 0.1350537E+00 0.5697272E+00 0.1027256E+01 0.4299887E+01 0.1118778E-01 0.1970280E+00 -0.2516241E+00 -0.5459617E-01
184 0.334179 -0.419066 0.377235 0.1379838E+00 0.7264494E+00 0.1614202E+01 0.3495060E+01 0.1256134E-02 0.2268659E+00 -0.2721195E+00 -0.4525356E-01
185 -3.226069 -3.109635 0.067363 0.2415605E+00 0.9205085E+00 0.3243156E+01 0.7013935E+01 0.1816854E-02 0.4224342E+00 -0.6147413E+00 -0.1923071E+00
186 -1.590212 -2.199960 -3.048051 0.3182058E+00 -0.1613565E+01 0.5613770E+01 -0.6333933E+01 0.7815518E-03 0.1569147E+00 -0.7172207E+00 -0.5603060E+00
187 -0.504343 -0.381238 -0.379417 0.1457960E+00 0.8015342E+00 0.1895348E+01 0.3472168E+01 0.2822397E-01 0.2495499E+00 -0.2987163E+00 -0.4916636E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
65 0.895716 -1.131386 -1.216116 0.4290739E-02 0.1659462E-01 0.1249008E-03 0.4704706E+00 -0.5620456E+00 0.3091074E-02 -0.2033492E-02 0.1057582E-02
68 -1.129189 1.093282 -1.086106 0.5438414E-02 0.2161591E-01 0.1661493E-03 0.5361588E+00 -0.1521613E+00 0.4085551E-02 -0.2767123E-02 0.1318428E-02
71 -2.431558 0.088033 0.134900 0.5112328E-02 0.2155137E-01 0.2335905E-03 0.4851055E+00 -0.1555518E+00 0.4027507E-02 -0.2667171E-02 0.1360335E-02
73 -1.131955 -1.068032 1.146407 0.5269816E-02 0.2082298E-01 0.1516702E-03 0.5281160E+00 -0.4156659E-01 0.3928704E-02 -0.2651661E-02 0.1277042E-02
84 1.084314 1.069400 1.071452 0.4869527E-02 0.1930065E-01 0.1316314E-03 0.4994813E+00 -0.1475399E+00 0.3618455E-02 -0.2411747E-02 0.1206708E-02
86 0.015148 -0.035570 2.316169 0.4917437E-02 0.2038899E-01 0.1889699E-03 0.4805981E+00 -0.2801145E+00 0.3806454E-02 -0.2515659E-02 0.1290795E-02
88 -0.011815 2.290822 0.006757 0.4984457E-02 0.2070490E-01 0.1959155E-03 0.4840644E+00 -0.2496866E+00 0.3868420E-02 -0.2560617E-02 0.1307804E-02
92 2.297446 -0.010186 0.028557 0.4602826E-02 0.1909665E-01 0.1612360E-03 0.4595826E+00 -0.2568375E+00 0.3548462E-02 -0.2322762E-02 0.1225701E-02
129 -0.274077 -0.583915 -2.653732 0.3441688E-02 0.1372605E-01 0.1188604E-03 0.3938704E+00 -0.6118324E+00 0.2512937E-02 -0.1594361E-02 0.9185755E-03
140 -1.811903 -1.932733 -1.889527 0.1132844E-01 0.4956164E-01 0.1093976E-02 0.7944830E+00 -0.8213663E+00 0.9900935E-02 -0.7411460E-02 0.2489475E-02
145 -0.101665 -2.316487 -0.138449 0.4379091E-02 0.1788729E-01 0.1374280E-03 0.4515527E+00 -0.3008668E+00 0.3317759E-02 -0.2163696E-02 0.1154064E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 117 1 13 2.356765 2.357423 27
2 162 1 24 1.965609 1.965954 23
3 161 1 26 1.907845 1.908242 23
4 131 1 33 1.951824 1.952433 28
5 89 1 39 1.919634 1.920215 26
6 164 1 41 1.737602 1.737609 22
7 184 2 13 1.655207 1.655216 21
8 187 2 14 1.631125 1.631188 20
9 82 2 15 1.655615 1.655624 21
10 173 2 16 1.661892 1.661906 26
11 101 3 15 2.330865 2.331515 27
12 109 3 23 1.953519 1.953842 23
13 111 3 25 1.916127 1.916562 27
14 78 3 34 1.960918 1.961490 23
15 169 3 40 1.926798 1.927314 23
16 112 3 43 1.737511 1.737521 24
17 110 4 16 2.341128 2.341739 31
18 150 4 22 1.897850 1.898255 26
19 148 4 27 1.932393 1.932773 26
20 171 4 35 1.953221 1.953742 23
21 108 4 38 1.961975 1.962537 23
22 115 4 44 1.739040 1.739051 24
23 122 5 13 2.387984 2.388629 30
24 123 5 18 1.942679 1.943035 27
25 118 5 28 1.803969 1.804080 25
26 102 5 29 2.088250 2.088769 25
27 119 5 39 1.977549 1.978128 26
28 100 5 45 1.744450 1.744465 23
29 152 6 15 2.418173 2.418786 27
30 139 6 20 1.907680 1.908042 23
31 154 6 27 1.930065 1.930492 26
32 138 6 31 1.924373 1.924900 23
33 153 6 40 1.964414 1.965006 25
34 155 6 46 1.735879 1.735888 24
35 64 7 16 2.364452 2.365110 27
36 167 7 19 1.914131 1.914531 23
37 66 7 25 1.957473 1.957803 23
38 168 7 32 1.931385 1.931900 23
39 67 7 38 1.942706 1.943249 23
40 157 7 47 1.737985 1.737993 22
41 126 8 14 2.278829 2.279598 27
42 143 8 17 1.935149 1.935608 25
43 165 8 26 1.964106 1.964485 25
44 142 8 30 1.911400 1.911908 23
45 107 8 37 1.970602 1.971655 23
46 185 8 48 1.740402 1.740417 21
47 156 9 14 2.272475 2.273077 27
48 61 9 19 1.963177 1.963510 25
49 128 9 23 1.905778 1.906165 26
50 104 9 30 1.985794 1.986341 24
51 172 9 36 1.929784 1.930891 23
52 57 9 49 1.740117 1.740128 22
53 60 10 16 2.380674 2.381318 27
54 105 10 17 1.931234 1.931671 24
55 179 10 24 1.905415 1.905804 23
56 62 10 32 1.964322 1.964919 24
57 159 10 35 1.941140 1.941684 23
58 59 10 50 1.736862 1.736870 23
59 97 11 13 2.416830 2.417511 27
60 183 11 20 1.952669 1.953082 26
61 177 11 22 1.986632 1.987011 23
62 125 11 29 1.864215 1.864652 23
63 94 11 33 1.934842 1.935405 25
64 178 11 51 1.737506 1.737512 20
65 176 12 15 2.435554 2.436072 29
66 170 12 18 1.929901 1.930353 23
67 90 12 21 1.909713 1.910880 27
68 166 12 31 1.967495 1.968044 23
69 180 12 34 1.936507 1.937057 23
70 181 12 42 1.737439 1.737444 22
71 175 14 21 3.286214 3.326482 35
72 135 14 28 3.150229 3.151318 33
73 182 18 20 3.246673 3.252840 35
74 120 21 36 3.189465 3.192535 35
75 132 21 54 1.009590 1.009683 20
76 85 22 24 3.228763 3.239222 35
77 114 25 27 3.221667 3.228864 35
78 163 28 53 1.742431 1.743052 25
79 130 28 54 1.657503 1.661313 25
80 186 36 52 0.996835 0.996951 17
81 144 37 52 1.861036 1.869549 25
82 160 37 53 1.003922 1.004050 20

Timing

Factor
Cpu 54179.94
System 434.98
Elapsed 55507.79


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