GENERAL INFO

Title: /SiTaW Si01Ta03W08O39-0H-iso-241922
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115370
Program: ADF 2019
Author: Buils, Jordi
Formula: O39SiTa3W8
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: -11
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 0.60
System 0.03
Elapsed 0.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -362.7349 eV
Kinetic Energy 406.2866 eV
Coulomb (Steric+OrbInt) Energy 62.2444 eV
XC Energy -433.9585 eV
Solvation -144.6499 eV
Total Bonding Energy -472.8122 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000069545
Orthogonalized Fragments: 0.00044337995878
SCF: 0.00029943383759

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
0.14673797 -3.74933631 1.03368660 3.89198700

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.49891121 29.97512407 29.20027364 4.88931682 -17.57639527 24.60959439

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.488314 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.505 41.730 229.484 320.719
Internal Energy (kcal.mol-1): 0.889 0.889 117.004 118.782
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 213.733 219.695
G (kJ.mol-1 // kcal.mol-1) -45520.1 // -10879.6

QTAIM

Geometry in the CP search

Atom x y z
W 0.110002 0.010418 3.535821
W 0.139223 0.008567 -3.518799
W 2.494386 -1.845474 1.848862
W 2.581393 1.727752 -1.880373
W -2.575514 1.867849 -1.686844
W -2.525843 -1.974159 1.690849
W -2.449835 -2.024188 -1.642090
W 2.569053 1.721426 1.875411
Si -0.086635 -0.040550 -0.018223
Ta -0.157512 3.604658 0.003484
Ta -2.581626 1.885903 1.706200
Ta 2.510674 -1.900761 -1.890171
O 0.893182 -0.071802 1.337198
O -1.120695 -1.328649 -0.028857
O 0.911011 -0.068300 -1.354484
O -0.976353 1.371996 -0.007023
O -3.011345 0.015082 1.622483
O 3.026850 -1.650434 0.046517
O -3.006953 0.084855 -1.601805
O 3.091723 1.696873 0.003440
O 1.493483 -3.377135 -1.655618
O 1.192390 2.935029 1.343999
O -1.123799 -1.312396 -2.895023
O -1.118331 1.345416 3.014721
O -1.114934 1.341978 -2.910227
O -1.130023 -1.315497 2.946717
O 1.174993 2.907558 -1.334640
O 1.379315 -3.186140 1.605036
O 3.433451 0.082474 2.140424
O -3.509155 -2.183846 0.003619
O 3.467620 0.131840 -2.156554
O -3.521602 2.261243 -0.054717
O 1.526995 1.385513 3.500491
O 1.520038 -1.308014 -3.593311
O -1.539997 3.598071 1.405267
O -1.818962 -3.676481 -1.645677
O -1.801525 -3.602597 1.647080
O -1.557692 3.541804 -1.422369
O 1.564675 -1.292007 3.525901
O 1.520357 1.396349 -3.513007
O -0.174198 -0.018797 5.284555
O 4.043448 -2.628043 -2.593260
O -0.256268 0.047176 -5.246808
O 0.250227 5.381431 -0.042151
O 3.911021 -2.660179 2.566344
O 3.748660 2.895643 -2.526486
O -3.749879 2.487189 -2.871672
O -3.878628 -2.291402 2.813647
O -3.829958 -2.220753 -2.762912
O -3.847496 2.523848 2.853571
O 3.769786 2.844466 2.531466

Total CPs

Type CP Number
3,-3 51
3,+1 33
3,-1 73
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.110002 0.010418 3.535821 0.4361414E+07
2 0.139223 0.008567 -3.518799 0.4361414E+07
3 2.494386 -1.845474 1.848862 0.4361415E+07
4 2.581393 1.727752 -1.880373 0.4361415E+07
5 -2.575514 1.867849 -1.686844 0.4361415E+07
6 -2.525843 -1.974159 1.690849 0.4361414E+07
7 -2.449835 -2.024188 -1.642090 0.4361415E+07
8 2.569053 1.721426 1.875411 0.4361415E+07
9 -0.086635 -0.040550 -0.018223 0.1943329E+04
10 -0.157512 3.604658 0.003484 0.3882647E+07
11 -2.581626 1.885903 1.706200 0.3882647E+07
12 2.510674 -1.900761 -1.890171 0.3882647E+07
13 0.893182 -0.071802 1.337198 0.3187003E+03
14 -1.120695 -1.328649 -0.028857 0.3186412E+03
15 0.911011 -0.068300 -1.354484 0.3186824E+03
16 -0.976353 1.371996 -0.007023 0.3186441E+03
17 -3.011345 0.015082 1.622483 0.3188781E+03
18 3.026850 -1.650434 0.046517 0.3188118E+03
19 -3.006953 0.084855 -1.601805 0.3189933E+03
20 3.091723 1.696873 0.003440 0.3188353E+03
21 1.493483 -3.377135 -1.655618 0.3191007E+03
22 1.192390 2.935029 1.343999 0.3188606E+03
23 -1.123799 -1.312396 -2.895023 0.3188337E+03
24 -1.118331 1.345416 3.014721 0.3188709E+03
25 -1.114934 1.341978 -2.910227 0.3188691E+03
26 -1.130023 -1.315497 2.946717 0.3188436E+03
27 1.174993 2.907558 -1.334640 0.3188689E+03
28 1.379315 -3.186140 1.605036 0.3192609E+03
29 3.433451 0.082474 2.140424 0.3189787E+03
30 -3.509155 -2.183846 0.003619 0.3188791E+03
31 3.467620 0.131840 -2.156554 0.3190192E+03
32 -3.521602 2.261243 -0.054717 0.3188780E+03
33 1.526995 1.385513 3.500491 0.3188948E+03
34 1.520038 -1.308014 -3.593311 0.3188919E+03
35 -1.539997 3.598071 1.405267 0.3188552E+03
36 -1.818962 -3.676481 -1.645677 0.3191958E+03
37 -1.801525 -3.602597 1.647080 0.3191810E+03
38 -1.557692 3.541804 -1.422369 0.3188801E+03
39 1.564675 -1.292007 3.525901 0.3188983E+03
40 1.520357 1.396349 -3.513007 0.3188928E+03
41 -0.174198 -0.018797 5.284555 0.3191742E+03
42 4.043448 -2.628043 -2.593260 0.3189975E+03
43 -0.256268 0.047176 -5.246808 0.3191749E+03
44 0.250227 5.381431 -0.042151 0.3190310E+03
45 3.911021 -2.660179 2.566344 0.3191177E+03
46 3.748660 2.895643 -2.526486 0.3191564E+03
47 -3.749879 2.487189 -2.871672 0.3191396E+03
48 -3.878628 -2.291402 2.813647 0.3191261E+03
49 -3.829958 -2.220753 -2.762912 0.3191291E+03
50 -3.847496 2.523848 2.853571 0.3190313E+03
51 3.769786 2.844466 2.531466 0.3191669E+03

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 -2.283486 -1.767916 0.117191 0.3231299E-01 0.1280837E+00 0.2190464E-01 0.1763659E+01 -0.3437675E+01 0.3075961E-01 -0.2949830E-01 0.1261308E-02
54 -1.321266 2.410059 0.736543 0.2534052E-01 0.8876679E-01 0.1124586E-01 0.1697157E+01 -0.4948257E+01 0.2107160E-01 -0.1995150E-01 0.1120101E-02
56 -2.856081 -0.356070 -0.008032 0.5695871E-02 0.2342679E-01 0.4301738E-03 0.5343600E+00 -0.1180018E+01 0.4426063E-02 -0.2995428E-02 0.1430635E-02
59 -1.739276 0.004736 -2.440673 0.1158351E-01 0.5658321E-01 0.2159858E-02 0.7222033E+00 -0.1273508E+01 0.1113323E-01 -0.8120649E-02 0.3012576E-02
60 -1.725998 0.058484 -0.721381 0.1001596E-01 0.4092418E-01 0.1305286E-02 0.7836472E+00 -0.1421488E+01 0.8156951E-02 -0.6082858E-02 0.2074093E-02
61 -1.725695 0.054839 0.709325 0.9675334E-02 0.3850325E-01 0.1160104E-02 0.7862472E+00 -0.1425809E+01 0.7678586E-02 -0.5731360E-02 0.1947226E-02
62 -0.226106 2.276790 -1.917591 0.6123738E-02 0.2502813E-01 0.6157965E-03 0.5643465E+00 -0.1822085E+01 0.4759877E-02 -0.3262722E-02 0.1497155E-02
63 -0.571118 0.832127 1.560355 0.8165141E-02 0.3166951E-01 0.7574095E-03 0.7204072E+00 -0.1387829E+01 0.6228873E-02 -0.4540370E-02 0.1688503E-02
64 -0.171017 -2.682649 -2.004798 0.2874253E-02 0.1074026E-01 0.9876046E-04 0.3727978E+00 -0.1516562E+01 0.1956875E-02 -0.1228684E-02 0.7281908E-03
65 -0.221327 -2.608328 2.015437 0.3318403E-02 0.1306767E-01 0.1451543E-03 0.3893111E+00 -0.1510844E+01 0.2389920E-02 -0.1512922E-02 0.8769979E-03
69 -0.571034 -0.833794 -1.516766 0.9921871E-02 0.4096800E-01 0.1284396E-02 0.7705918E+00 -0.1402236E+01 0.8143399E-02 -0.6044800E-02 0.2098600E-02
70 -0.619677 -0.855056 1.505949 0.8768995E-02 0.3551270E-01 0.9641554E-03 0.7235678E+00 -0.1401064E+01 0.6989443E-02 -0.5100712E-02 0.1888731E-02
73 2.157435 -0.203463 1.724939 0.2358247E-01 0.8837764E-01 0.1015559E-01 0.1512120E+01 -0.3118878E+01 0.2029784E-01 -0.1850127E-01 0.1796571E-02
75 -0.191711 2.262530 1.986305 0.5502330E-02 0.2165602E-01 0.4938643E-03 0.5456895E+00 -0.2132721E+01 0.4101731E-02 -0.2789457E-02 0.1312274E-02
77 0.505068 1.517374 -0.847764 0.8190434E-02 0.3235037E-01 0.8041147E-03 0.7088898E+00 -0.1406181E+01 0.6347264E-02 -0.4606935E-02 0.1740329E-02
78 0.509030 1.534119 0.839727 0.7799655E-02 0.3046686E-01 0.7041526E-03 0.6938161E+00 -0.1392823E+01 0.5958577E-02 -0.4300439E-02 0.1658139E-02
80 0.212966 1.956817 -2.221807 0.6292883E-02 0.2617875E-01 0.7622146E-03 0.5646081E+00 -0.2586831E+01 0.4978989E-02 -0.3413290E-02 0.1565699E-02
82 -1.159433 2.509819 -0.627200 0.2655835E-01 0.9793291E-01 0.1280900E-01 0.1663488E+01 -0.3417435E+01 0.2311008E-01 -0.2173693E-01 0.1373150E-02
84 1.339457 -0.794933 2.303806 0.2782518E-01 0.1063267E+00 0.1519390E-01 0.1655899E+01 -0.3494440E+01 0.2505722E-01 -0.2353276E-01 0.1524462E-02
88 -1.742321 0.016634 2.491902 0.1158213E-01 0.5484517E-01 0.2021773E-02 0.7449415E+00 -0.1267595E+01 0.1084321E-01 -0.7975135E-02 0.2868079E-02
89 1.362222 0.758649 -2.289477 0.2530425E-01 0.9121332E-01 0.1038378E-01 0.1647697E+01 -0.2634426E+01 0.2146438E-01 -0.2012544E-01 0.1338946E-02
90 1.697982 0.747247 -0.004787 0.6677360E-02 0.2560697E-01 0.4905024E-03 0.6371813E+00 -0.1377896E+01 0.4947673E-02 -0.3493604E-02 0.1454069E-02
92 1.325258 0.735127 2.295675 0.2500138E-01 0.9087430E-01 0.1071120E-01 0.1620984E+01 -0.2985314E+01 0.2128346E-01 -0.1984834E-01 0.1435119E-02
101 3.024600 0.018295 -0.200462 0.4706392E-02 0.1882795E-01 0.3972852E-03 0.4837530E+00 -0.2668792E+01 0.3517495E-02 -0.2328002E-02 0.1189492E-02
102 2.061056 0.021247 2.874178 0.1227667E-01 0.5693091E-01 0.1917276E-02 0.7907992E+00 -0.1156061E+01 0.1136436E-01 -0.8495985E-02 0.2868371E-02
103 2.046521 -0.014218 -2.831512 0.1148032E-01 0.5038505E-01 0.1454661E-02 0.7990391E+00 -0.1094057E+01 0.1007499E-01 -0.7553724E-02 0.2521270E-02
109 -2.234571 1.785900 0.164691 0.2524755E-01 0.8991398E-01 0.1006473E-01 0.1665270E+01 -0.2605025E+01 0.2122446E-01 -0.1997042E-01 0.1254038E-02
115 2.196629 -0.365855 -1.754415 0.2082069E-01 0.7439793E-01 0.5929273E-02 0.1459522E+01 -0.1945918E+01 0.1692405E-01 -0.1524862E-01 0.1675434E-02
119 -0.538538 0.810199 -1.532925 0.9258158E-02 0.3716057E-01 0.1059855E-02 0.7569581E+00 -0.1404691E+01 0.7365469E-02 -0.5440797E-02 0.1924673E-02
120 -0.215484 -2.491986 1.143130 0.2745367E-02 0.1084929E-01 0.9144626E-04 0.3418844E+00 -0.1335805E+01 0.1962765E-02 -0.1213208E-02 0.7495575E-03
124 1.444632 -0.899169 -2.254389 0.2479187E-01 0.9208240E-01 0.9193167E-02 0.1577437E+01 -0.1967632E+01 0.2139932E-01 -0.1977805E-01 0.1621277E-02
126 1.653813 -0.784672 -0.017395 0.7949776E-02 0.3195205E-01 0.7727283E-03 0.6829245E+00 -0.1390569E+01 0.6234542E-02 -0.4481073E-02 0.1753469E-02
131 1.787956 2.498988 0.004262 0.1192096E-01 0.5779811E-01 0.2224380E-02 0.7416824E+00 -0.1253080E+01 0.1141918E-01 -0.8388829E-02 0.3030349E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -1.790548 -1.618264 0.812702 0.5838209E-01 0.2216316E+00 0.1373303E+00 0.2731791E+01 0.2191475E-01 0.6216575E-01 -0.6892359E-01 -0.6757838E-02
55 -2.729548 -0.914006 -1.616969 0.7749296E-01 0.3219540E+00 0.2942332E+00 0.3014786E+01 0.8379867E-02 0.9410159E-01 -0.1077147E+00 -0.1361310E-01
57 -2.770773 -0.919483 1.650655 0.1084845E+00 0.4583362E+00 0.6273880E+00 0.3710012E+01 0.2356937E-02 0.1472407E+00 -0.1798974E+00 -0.3265668E-01
66 -1.750668 -1.639020 -0.814143 0.7570230E-01 0.2943605E+00 0.2567936E+00 0.3171384E+01 0.3956486E-01 0.8795717E-01 -0.1023242E+00 -0.1436705E-01
67 -1.743541 -1.633695 -2.296480 0.1333031E+00 0.5568535E+00 0.9912696E+00 0.4304663E+01 0.1490083E-01 0.1926867E+00 -0.2461600E+00 -0.5347332E-01
68 -1.784458 -1.613367 2.345408 0.1232475E+00 0.5095334E+00 0.8266245E+00 0.4127975E+01 0.1334976E-01 0.1725615E+00 -0.2177396E+00 -0.4517811E-01
72 1.718613 0.815223 -1.595988 0.3772174E-01 0.1361536E+00 0.4463520E-01 0.2147353E+01 0.5507854E-01 0.3487435E-01 -0.3571030E-01 -0.8359432E-03
81 0.054259 2.071753 -2.110437 0.6341985E-02 0.2533554E-01 0.9274708E-03 0.5910056E+00 0.1883917E+01 0.4846484E-02 -0.3359083E-02 0.1487402E-02
83 -0.559040 2.439481 -0.000582 0.4913027E-01 0.2016737E+00 0.1051617E+00 0.2251883E+01 0.1467201E-01 0.5253503E-01 -0.5465161E-01 -0.2116589E-02
85 0.548489 3.226761 -0.700595 0.1155320E+00 0.4986177E+00 0.7683697E+00 0.3787472E+01 0.1225426E-01 0.1617905E+00 -0.1989265E+00 -0.3713605E-01
86 0.557586 3.241483 0.707802 0.1142017E+00 0.4909867E+00 0.7472280E+00 0.3772806E+01 0.1346472E-01 0.1590143E+00 -0.1952820E+00 -0.3626767E-01
91 1.704505 0.810407 1.584320 0.3747778E-01 0.1345861E+00 0.4371627E-01 0.2148998E+01 0.4401429E-01 0.3448207E-01 -0.3531762E-01 -0.8355432E-03
94 0.493961 -0.030194 2.391076 0.5629650E-01 0.2109489E+00 0.1229157E+00 0.2701292E+01 0.1003434E-01 0.5890127E-01 -0.6506530E-01 -0.6164035E-02
96 1.666479 -0.943547 1.568660 0.4364000E-01 0.1569935E+00 0.6457028E-01 0.2374321E+01 0.2485986E-01 0.4169696E-01 -0.4414554E-01 -0.2448582E-02
97 -0.170656 -3.517407 -1.657240 0.4418587E-02 0.1540014E-01 0.4479181E-03 0.5323869E+00 0.1163575E+00 0.2908309E-02 -0.1966581E-02 0.9417272E-03
98 1.965621 -2.694676 -1.765860 0.2023843E+00 0.7888969E+00 0.2269657E+01 0.6093793E+01 0.8081950E-02 0.3317901E+00 -0.4663559E+00 -0.1345659E+00
99 -0.201138 -3.389736 1.633438 0.5170677E-02 0.1924546E-01 0.7033724E-03 0.5536015E+00 0.9400807E-01 0.3651507E-02 -0.2491648E-02 0.1159859E-02
100 1.891778 -2.568395 1.719009 0.2290760E+00 0.8854355E+00 0.2937570E+01 0.6674556E+01 0.3881380E-02 0.3938179E+00 -0.5662770E+00 -0.1724591E+00
104 3.043617 0.865196 -2.022527 0.1842753E+00 0.7246226E+00 0.1861789E+01 0.5674746E+01 0.3965663E-01 0.2921058E+00 -0.4030560E+00 -0.1109502E+00
105 -3.255137 -2.143868 2.293949 0.2144500E+00 0.8072644E+00 0.2498243E+01 0.6558543E+01 0.2737989E-01 0.3551474E+00 -0.5084786E+00 -0.1533312E+00
106 -3.194355 -2.126844 -2.243428 0.2130717E+00 0.8149284E+00 0.2492908E+01 0.6427419E+01 0.2604551E-01 0.3540667E+00 -0.5044012E+00 -0.1503346E+00
107 -3.032553 -2.078588 0.788823 0.1367673E+00 0.5164011E+00 0.9552719E+00 0.4844661E+01 0.4726707E-01 0.1903080E+00 -0.2515158E+00 -0.6120775E-01
108 -3.065354 2.072669 -0.811043 0.1497144E+00 0.5792436E+00 0.1173806E+01 0.5021782E+01 0.3318553E-01 0.2177421E+00 -0.2906732E+00 -0.7293116E-01
110 -3.067852 2.079269 0.771047 0.1126968E+00 0.4633010E+00 0.6882963E+00 0.3910832E+01 0.2355375E-01 0.1527123E+00 -0.1895994E+00 -0.3688709E-01
111 -3.207639 2.202215 -2.324185 0.2181327E+00 0.8187061E+00 0.2576145E+01 0.6653033E+01 0.7705001E-02 0.3634043E+00 -0.5221321E+00 -0.1587278E+00
112 -3.260070 2.228477 2.320369 0.1943461E+00 0.7475558E+00 0.2055676E+01 0.6010758E+01 0.7799265E-02 0.3118167E+00 -0.4367444E+00 -0.1249277E+00
113 -1.744863 1.597171 -0.828686 0.5160888E-01 0.1939364E+00 0.9929688E-01 0.2541916E+01 0.2068515E-01 0.5286314E-01 -0.5724220E-01 -0.4379054E-02
116 2.772426 -1.769838 -0.863377 0.1120591E+00 0.4853627E+00 0.7222003E+00 0.3697929E+01 0.3773611E-02 0.1556787E+00 -0.1900166E+00 -0.3433797E-01
117 -2.024256 2.746041 -1.536833 0.1324828E+00 0.5231284E+00 0.9062684E+00 0.4535276E+01 0.2321841E-01 0.1860436E+00 -0.2413050E+00 -0.5526147E-01
118 -2.023089 2.784741 1.540360 0.1152859E+00 0.4734947E+00 0.7124635E+00 0.3974278E+01 0.4565682E-02 0.1573241E+00 -0.1962745E+00 -0.3895042E-01
121 -0.898538 3.559380 -0.749516 0.1232138E+00 0.4985372E+00 0.8223248E+00 0.4217108E+01 0.2468199E-01 0.1706889E+00 -0.2167435E+00 -0.4605461E-01
122 -0.891018 3.589712 0.746278 0.1334965E+00 0.5388191E+00 0.9690512E+00 0.4459506E+01 0.1894315E-01 0.1899226E+00 -0.2451405E+00 -0.5521786E-01
123 0.876612 -0.691029 -3.541654 0.1560556E+00 0.6209686E+00 0.1310280E+01 0.5019679E+01 0.5983081E-01 0.2333724E+00 -0.3115026E+00 -0.7813024E-01
125 1.677951 -0.976880 -1.593835 0.3756082E-01 0.1481107E+00 0.5398314E-01 0.1959981E+01 0.5618412E-02 0.3678071E-01 -0.3653374E-01 0.2469712E-03
127 0.884098 -0.677923 3.512391 0.1398683E+00 0.5599375E+00 0.1040676E+01 0.4638089E+01 0.6394961E-01 0.2015329E+00 -0.2630815E+00 -0.6154854E-01
129 2.009137 1.542218 -2.735086 0.1321843E+00 0.5126644E+00 0.8998550E+00 0.4610481E+01 0.3353579E-01 0.1839286E+00 -0.2396911E+00 -0.5576252E-01
130 2.005900 1.532987 2.727337 0.1373943E+00 0.5365293E+00 0.9835062E+00 0.4698589E+01 0.3897113E-01 0.1944603E+00 -0.2547883E+00 -0.6032801E-01
132 2.765907 -1.740039 0.883833 0.1605790E+00 0.6529049E+00 0.1439124E+01 0.5007001E+01 0.1039599E-01 0.2450298E+00 -0.3268334E+00 -0.8180359E-01
133 3.003607 -0.830904 -2.023809 0.6394896E-01 0.2703926E+00 0.2014237E+00 0.2606198E+01 0.3086959E-02 0.7442781E-01 -0.8125746E-01 -0.6829648E-02
134 2.974409 -0.826894 1.997039 0.8300264E-01 0.3326279E+00 0.3276576E+00 0.3271958E+01 0.1185576E-01 0.1007857E+00 -0.1184144E+00 -0.1762869E-01
135 3.016566 0.837197 2.010780 0.1722539E+00 0.6802663E+00 0.1615830E+01 0.5401932E+01 0.4879138E-01 0.2664924E+00 -0.3629183E+00 -0.9642583E-01
136 3.216320 2.326273 2.229830 0.2236345E+00 0.8213079E+00 0.2677540E+01 0.6913082E+01 0.8404286E-02 0.3734584E+00 -0.5415897E+00 -0.1681314E+00
137 2.830190 1.707795 0.876536 0.1389382E+00 0.5784493E+00 0.1071424E+01 0.4440010E+01 0.1762956E-01 0.2034216E+00 -0.2622308E+00 -0.5880925E-01
138 3.332394 -2.289273 -2.267562 0.1885333E+00 0.7088186E+00 0.1898044E+01 0.6026402E+01 0.2541672E-01 0.2961208E+00 -0.4150370E+00 -0.1189162E+00
139 -1.796553 1.581476 -2.325552 0.1285506E+00 0.5296596E+00 0.9003659E+00 0.4259971E+01 0.9884333E-02 0.1822905E+00 -0.2321662E+00 -0.4987563E-01
140 -1.745878 1.601947 0.831041 0.4664515E-01 0.1887769E+00 0.9105245E-01 0.2206353E+01 0.2518961E-01 0.4881735E-01 -0.5044047E-01 -0.1623115E-02
141 -1.805862 1.594332 2.391682 0.1083412E+00 0.4662060E+00 0.6687395E+00 0.3639358E+01 0.1134800E-01 0.1483965E+00 -0.1802414E+00 -0.3184495E-01
142 3.210485 2.356581 -2.229367 0.2219265E+00 0.8160297E+00 0.2635045E+01 0.6869458E+01 0.1197826E-01 0.3695750E+00 -0.5351426E+00 -0.1655676E+00
143 -2.109095 -2.914356 -1.643851 0.2238514E+00 0.8694818E+00 0.2795947E+01 0.6540619E+01 0.9427141E-02 0.3818699E+00 -0.5463693E+00 -0.1644994E+00
144 -2.132792 -2.849130 1.666308 0.2156182E+00 0.8657157E+00 0.2640754E+01 0.6171350E+01 0.1245673E-01 0.3668957E+00 -0.5173625E+00 -0.1504668E+00
145 -0.553275 -0.687118 3.207715 0.1518036E+00 0.6369509E+00 0.1305511E+01 0.4673517E+01 0.2710114E-01 0.2301919E+00 -0.3011460E+00 -0.7095414E-01
146 -0.041342 -0.005646 4.477969 0.2223170E+00 0.8407161E+00 0.2704798E+01 0.6687312E+01 0.4772864E-02 0.3743748E+00 -0.5385706E+00 -0.1641958E+00
147 -0.072365 0.029320 -4.449498 0.2215247E+00 0.8457149E+00 0.2703653E+01 0.6608347E+01 0.5678710E-02 0.3738182E+00 -0.5362077E+00 -0.1623895E+00
148 0.321588 -0.051054 -0.571496 0.1345732E+00 0.6829391E+00 0.1452130E+01 0.3565844E+01 0.3031361E-02 0.2152921E+00 -0.2598495E+00 -0.4455734E-01
149 0.314599 -0.053732 0.541961 0.1331056E+00 0.6677260E+00 0.1401274E+01 0.3581035E+01 0.5398027E-02 0.2109189E+00 -0.2549064E+00 -0.4398743E-01
150 -0.531131 0.708789 -3.180016 0.1445319E+00 0.6112083E+00 0.1178315E+01 0.4487766E+01 0.2221186E-01 0.2161580E+00 -0.2795140E+00 -0.6335595E-01
151 -0.546580 0.716824 3.244317 0.1615577E+00 0.6731401E+00 0.1479044E+01 0.4905919E+01 0.1556176E-01 0.2497888E+00 -0.3312926E+00 -0.8150378E-01
152 1.826670 2.346531 -1.580035 0.1507232E+00 0.6355566E+00 0.1284109E+01 0.4628344E+01 0.9210532E-02 0.2284917E+00 -0.2980943E+00 -0.6960256E-01
153 1.830182 2.358331 1.581983 0.1524178E+00 0.6382185E+00 0.1306795E+01 0.4695729E+01 0.9044344E-02 0.2312406E+00 -0.3029266E+00 -0.7168601E-01
154 1.984513 -1.579105 -2.780435 0.1051348E+00 0.4318396E+00 0.5948130E+00 0.3737100E+01 0.1713426E-01 0.1392161E+00 -0.1704723E+00 -0.3125619E-01
155 1.995736 -1.538003 2.726554 0.1260569E+00 0.4863856E+00 0.8105368E+00 0.4489973E+01 0.2546998E-01 0.1720584E+00 -0.2225203E+00 -0.5046196E-01
156 0.873644 0.741787 -3.497748 0.1379403E+00 0.5406252E+00 0.9923407E+00 0.4693920E+01 0.5322586E-01 0.1958397E+00 -0.2565230E+00 -0.6068338E-01
157 2.836294 1.710693 -0.876432 0.1361683E+00 0.5625770E+00 0.1020922E+01 0.4414599E+01 0.1577168E-01 0.1972442E+00 -0.2538441E+00 -0.5659992E-01
158 -2.997385 -2.101179 -0.761237 0.1365786E+00 0.5222280E+00 0.9605655E+00 0.4779590E+01 0.5860817E-01 0.1910395E+00 -0.2515220E+00 -0.6048249E-01
159 0.059973 4.556829 -0.021112 0.1943524E+00 0.7503334E+00 0.2063431E+01 0.5988830E+01 0.3229783E-02 0.3122897E+00 -0.4369960E+00 -0.1247063E+00
160 -2.790964 0.907879 -1.637251 0.1846827E+00 0.7609168E+00 0.1950174E+01 0.5424001E+01 0.2315329E-01 0.2987867E+00 -0.4073442E+00 -0.1085575E+00
161 -2.799062 0.886282 1.659078 0.1473327E+00 0.6226676E+00 0.1252554E+01 0.4548369E+01 0.1571987E-01 0.2217830E+00 -0.2878991E+00 -0.6611612E-01
162 0.862916 0.735212 3.499202 0.1321695E+00 0.5190006E+00 0.9052360E+00 0.4553345E+01 0.4453716E-01 0.1849663E+00 -0.2401824E+00 -0.5521614E-01
163 3.257791 -2.283181 2.236264 0.2155093E+00 0.7953436E+00 0.2483930E+01 0.6711741E+01 0.1686696E-01 0.3549798E+00 -0.5111237E+00 -0.1561439E+00
164 -0.518513 -0.570076 -0.024305 0.1389228E+00 0.7281560E+00 0.1610954E+01 0.3526506E+01 0.3341173E-01 0.2283529E+00 -0.2746669E+00 -0.4631394E-01
165 -0.453088 0.542049 -0.014521 0.1336076E+00 0.6810228E+00 0.1433157E+01 0.3533215E+01 0.5419095E-02 0.2137621E+00 -0.2572686E+00 -0.4350643E-01
166 -0.533640 -0.686121 -3.173330 0.1432260E+00 0.6012086E+00 0.1154487E+01 0.4493913E+01 0.1806360E-01 0.2127756E+00 -0.2752490E+00 -0.6247341E-01
167 0.517167 -0.028541 -2.388666 0.6127977E-01 0.2328641E+00 0.1519605E+00 0.2818637E+01 0.1223743E-01 0.6615899E-01 -0.7410196E-01 -0.7942964E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -2.380664 0.063258 0.003203 0.5362040E-02 0.2232324E-01 0.2408692E-03 0.5070756E+00 -0.3881230E+00 0.4192189E-02 -0.2803568E-02 0.1388621E-02
71 -1.141399 0.011451 -1.563973 0.5338926E-02 0.2159288E-01 0.1617327E-03 0.5204661E+00 -0.1410214E+00 0.4067079E-02 -0.2735937E-02 0.1331142E-02
74 1.988301 -0.022838 -2.739056 0.1146617E-01 0.4982613E-01 0.1225736E-02 0.8063435E+00 -0.8773749E+00 0.9978395E-02 -0.7500258E-02 0.2478137E-02
76 0.021311 1.603608 -1.593184 0.4995401E-02 0.2082331E-01 0.1836321E-03 0.4830743E+00 -0.2938444E+00 0.3889686E-02 -0.2573543E-02 0.1316142E-02
79 -0.007359 1.630361 1.628611 0.4505531E-02 0.1832075E-01 0.1427186E-03 0.4622888E+00 -0.2754263E+00 0.3406353E-02 -0.2232518E-02 0.1173834E-02
87 -0.167946 -2.220025 1.410125 0.2666512E-02 0.1072220E-01 0.6812659E-04 0.3295351E+00 -0.6640703E+00 0.1934256E-02 -0.1187962E-02 0.7462944E-03
93 1.128077 1.489414 0.008267 0.4351433E-02 0.1675011E-01 0.1008074E-03 0.4771437E+00 -0.2371806E+00 0.3124694E-02 -0.2061860E-02 0.1062834E-02
95 2.335000 0.030524 -0.016172 0.3851594E-02 0.1587724E-01 0.1105514E-03 0.4107452E+00 -0.2714630E+00 0.2917935E-02 -0.1866561E-02 0.1051374E-02
114 -1.117696 0.021328 1.574009 0.5041567E-02 0.1951760E-01 0.1363738E-03 0.5233547E+00 -0.3263868E+00 0.3678542E-02 -0.2477685E-02 0.1200857E-02
128 1.921868 0.008881 2.669197 0.1209994E-01 0.5498088E-01 0.1282719E-02 0.7992943E+00 -0.7213257E+00 0.1099456E-01 -0.8243899E-02 0.2750661E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 94 1 13 2.335396 2.336101 32
2 151 1 24 1.887476 1.887782 23
3 145 1 26 1.908601 1.909026 23
4 162 1 33 1.974843 1.975291 23
5 127 1 39 1.952557 1.953048 25
6 146 1 41 1.771918 1.771924 21
7 149 2 13 1.672777 1.672792 21
8 164 2 14 1.651845 1.651943 23
9 148 2 15 1.667832 1.667863 21
10 165 2 16 1.669433 1.669442 21
11 167 3 15 2.299092 2.299806 27
12 166 3 23 1.931130 1.931531 25
13 150 3 25 1.929055 1.929499 23
14 123 3 34 1.909343 1.909720 23
15 156 3 40 1.957934 1.958374 23
16 147 3 43 1.773109 1.773116 21
17 83 4 16 2.378106 2.378991 32
18 86 4 22 2.016834 2.017089 26
19 85 4 27 2.012981 2.013241 26
20 122 4 35 1.968833 1.969031 23
21 121 4 38 1.999378 1.999619 23
22 159 4 44 1.823528 1.823536 23
23 96 5 13 2.443680 2.444315 31
24 132 5 18 1.889445 1.889725 24
25 100 5 28 1.760744 1.760789 24
26 134 5 29 2.164218 2.164578 25
27 155 5 39 1.995783 1.996268 23
28 163 5 45 1.784763 1.784785 23
29 72 6 15 2.508493 2.509038 30
30 157 6 20 1.951958 1.952333 23
31 152 6 27 1.915131 1.915538 25
32 104 6 31 1.846242 1.846583 23
33 129 6 40 1.975125 1.975548 26
34 142 6 46 1.773117 1.773120 22
35 113 7 16 2.371706 2.372231 27
36 160 7 19 1.836420 1.836799 22
37 139 7 25 1.976487 1.976763 23
38 108 7 32 1.927091 1.927471 25
39 117 7 38 1.976875 1.977319 25
40 111 7 47 1.779476 1.779488 23
41 53 8 14 2.312685 2.313550 27
42 57 8 17 2.048771 2.049019 24
43 68 8 26 1.989812 1.990192 25
44 107 8 30 1.964082 1.964525 24
45 144 8 37 1.782796 1.782867 22
46 105 8 48 1.786435 1.786450 22
47 66 9 14 2.202932 2.203951 25
48 55 9 19 2.181757 2.182042 26
49 67 9 23 1.958280 1.958689 25
50 158 9 30 1.963672 1.964113 23
51 143 9 36 1.768640 1.768652 22
52 106 9 49 1.788747 1.788783 22
53 140 10 16 2.403360 2.404123 27
54 161 10 17 1.921364 1.921593 23
55 141 10 24 2.036072 2.036208 26
56 110 10 32 2.031074 2.031282 25
57 118 10 35 2.026592 2.026831 25
58 112 10 50 1.823694 1.823703 24
59 91 11 13 2.512745 2.513307 29
60 137 11 20 1.943723 1.944131 23
61 153 11 22 1.910610 1.911018 25
62 135 11 29 1.871785 1.872208 23
63 130 11 33 1.959492 1.959933 25
64 136 11 51 1.770137 1.770141 22
65 125 12 15 2.490742 2.491877 29
66 116 12 18 2.019867 2.020161 25
67 98 12 21 1.808141 1.808175 23
68 133 12 31 2.262338 2.262585 26
69 154 12 34 2.057521 2.057744 25
70 138 12 42 1.836483 1.836494 22
71 97 21 36 3.325958 3.326594 35
72 81 25 27 3.190185 3.193107 35
73 99 28 37 3.208262 3.208950 35

Timing

Factor
Cpu 52104.00
System 424.41
Elapsed 53439.41


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