GENERAL INFO

Title: /SiMoW Si01Mo02W07O31-2H-iso-286560
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114678
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo2O31SiW7
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -2
Multiplicity: 1

Solvation input

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

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.34
System 0.00
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.56
System 0.02
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.03
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.19
System 0.03
Elapsed 1.26

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -306.8521 eV
Kinetic Energy 319.4146 eV
Coulomb (Steric+OrbInt) Energy -69.1816 eV
XC Energy -296.0822 eV
Solvation -6.1071 eV
Total Bonding Energy -358.8083 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063502
Orthogonalized Fragments: 0.00044484044940
SCF: 0.00028804779503

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
-6.10615467 6.76050647 7.78382856 11.98238539

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.14654692 -24.26784446 -10.48352126 -5.06214226 9.04115823 26.20868918

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.434652 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.662 40.569 198.378 287.608
Internal Energy (kcal.mol-1): 0.889 0.889 109.895 111.672
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 174.410 180.371
G (kJ.mol-1 // kcal.mol-1) -34508.8 // -8247.8

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.563904 -2.691911 2.115835
Mo 3.489938 0.635562 0.349238
O -2.415896 -2.816562 -0.109381
O 1.887403 1.500416 -3.920536
O 2.614256 4.976264 2.323031
O 0.151723 -1.127714 0.309915
O -1.457918 0.279230 1.622182
O -0.365154 1.341414 -0.607835
O 1.227242 1.145887 1.491809
O 0.285214 0.680818 4.140722
O -2.694774 -0.197665 -0.752099
O 2.662311 -3.071412 -1.844956
O 1.263023 -0.612668 -2.180090
O 5.131921 0.622098 -0.160454
O 2.888731 -0.973577 -0.053312
O -1.783605 3.288905 0.870851
O 1.594025 -1.336511 2.874069
O 0.829798 3.799029 0.515871
O -1.016763 5.274181 -1.035340
O 2.527074 1.488024 -1.171477
O -3.919827 -1.320036 1.682223
O -0.061798 -3.059995 -1.992501
O -3.571263 0.860410 -3.204314
O -0.770827 0.787974 -3.128940
O 2.232811 2.454034 3.448748
O 1.251248 -3.380497 0.535704
O -2.248811 2.830524 -1.716841
O 3.598082 0.398114 2.266134
O 2.912410 0.139659 4.956906
O 3.554804 2.775075 0.937211
O -1.240554 -2.361682 2.255519
O 0.439267 3.103859 -2.151183
O 0.779734 -4.006612 3.202081
W -0.689531 3.627092 -0.672753
W -2.390945 -1.362215 0.864858
W 1.121116 1.263823 -2.392690
W 2.136724 3.398981 1.816353
W 2.077559 0.482018 3.493742
W 1.255253 -2.278765 -1.180955
W -2.264266 1.020478 -2.086164
Si -0.084300 0.459010 0.762957
H -2.274819 4.073116 1.194552
H 0.155576 0.489628 5.093012

Total CPs

Type CP Number
3,-3 43
3,+1 23
3,-1 61
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 0.563904 -2.691911 2.115835 0.1240650E+06
2 3.489938 0.635562 0.349238 0.1240648E+06
3 -2.415896 -2.816562 -0.109381 0.3193452E+03
4 1.887403 1.500416 -3.920536 0.3194171E+03
5 2.614256 4.976264 2.323031 0.3194105E+03
6 0.151723 -1.127714 0.309915 0.3187046E+03
7 -1.457918 0.279230 1.622182 0.3188540E+03
8 -0.365154 1.341414 -0.607835 0.3186629E+03
9 1.227242 1.145887 1.491809 0.3186819E+03
10 0.285214 0.680818 4.140722 0.3187678E+03
11 -2.694774 -0.197665 -0.752099 0.3188278E+03
12 2.662311 -3.071412 -1.844956 0.3193286E+03
13 1.263023 -0.612668 -2.180090 0.3188497E+03
14 5.131921 0.622098 -0.160454 0.3195325E+03
15 2.888731 -0.973577 -0.053312 0.3193119E+03
16 -1.783605 3.288905 0.870851 0.3187682E+03
17 1.594025 -1.336511 2.874069 0.3189008E+03
18 0.829798 3.799029 0.515871 0.3188041E+03
19 -1.016763 5.274181 -1.035340 0.3194496E+03
20 2.527074 1.488024 -1.171477 0.3189347E+03
21 -3.919827 -1.320036 1.682223 0.3193593E+03
22 -0.061798 -3.059995 -1.992501 0.3193828E+03
23 -3.571263 0.860410 -3.204314 0.3193914E+03
24 -0.770827 0.787974 -3.128940 0.3190372E+03
25 2.232811 2.454034 3.448748 0.3189841E+03
26 1.251248 -3.380497 0.535704 0.3190771E+03
27 -2.248811 2.830524 -1.716841 0.3190179E+03
28 3.598082 0.398114 2.266134 0.3190549E+03
29 2.912410 0.139659 4.956906 0.3194557E+03
30 3.554804 2.775075 0.937211 0.3191954E+03
31 -1.240554 -2.361682 2.255519 0.3190828E+03
32 0.439267 3.103859 -2.151183 0.3190074E+03
33 0.779734 -4.006612 3.202081 0.3195412E+03
34 -0.689531 3.627092 -0.672753 0.4361414E+07
35 -2.390945 -1.362215 0.864858 0.4361413E+07
36 1.121116 1.263823 -2.392690 0.4361414E+07
37 2.136724 3.398981 1.816353 0.4361416E+07
38 2.077559 0.482018 3.493742 0.4361414E+07
39 1.255253 -2.278765 -1.180955 0.4361414E+07
40 -2.264266 1.020478 -2.086164 0.4361415E+07
41 -0.084300 0.459010 0.762957 0.1943351E+04
42 -2.274819 4.073116 1.194552 0.4566423E+00
43 0.155576 0.489628 5.093012 0.4566006E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -1.450095 0.300060 -0.103723 0.1318723E-01 0.5354036E-01 0.2322484E-02 0.9473739E+00 -0.1457982E+01 0.1103684E-01 -0.8688591E-02 0.2348249E-02
46 1.300040 1.184206 -0.181150 0.8968512E-02 0.3450722E-01 0.9340679E-03 0.7731027E+00 -0.1426791E+01 0.6862770E-02 -0.5098737E-02 0.1764034E-02
47 -1.357193 1.811414 0.985483 0.6469608E-02 0.2701788E-01 0.8610366E-03 0.5729173E+00 -0.2924693E+01 0.5147938E-02 -0.3541407E-02 0.1606531E-02
49 0.513484 2.240145 0.500226 0.9009723E-02 0.3776718E-01 0.1056514E-02 0.7117886E+00 -0.1369239E+01 0.7414623E-02 -0.5387452E-02 0.2027171E-02
54 0.118502 2.127825 -1.415272 0.3436749E-01 0.1421428E+00 0.2912091E-01 0.1761171E+01 -0.6685532E+01 0.3412120E-01 -0.3270670E-01 0.1414495E-02
56 0.656255 -2.222653 0.651736 0.3124262E-01 0.1274158E+00 0.2114136E-01 0.1676109E+01 -0.3230401E+01 0.3013441E-01 -0.2841488E-01 0.1719532E-02
58 0.900277 -0.521246 1.739003 0.9975071E-02 0.3785537E-01 0.1215598E-02 0.8414192E+00 -0.1522128E+01 0.7636404E-02 -0.5808966E-02 0.1827438E-02
59 -0.831298 -2.364646 -0.573235 0.5308346E-02 0.2052805E-01 0.3249382E-03 0.5422473E+00 -0.1409109E+01 0.3885146E-02 -0.2638278E-02 0.1246868E-02
61 1.867367 -1.282067 1.188047 0.5661518E-02 0.2220324E-01 0.4431797E-03 0.5581510E+00 -0.1517886E+01 0.4216904E-02 -0.2882999E-02 0.1333905E-02
64 2.189470 -0.070087 -1.083786 0.1076942E-01 0.5140532E-01 0.1860602E-02 0.7040314E+00 -0.1319210E+01 0.1007551E-01 -0.7299690E-02 0.2775820E-02
65 1.581534 -0.212926 0.488291 0.8794236E-02 0.3356968E-01 0.9007260E-03 0.7691236E+00 -0.1449779E+01 0.6670749E-02 -0.4949077E-02 0.1721672E-02
67 2.296902 -0.869507 1.479500 0.5819065E-02 0.2435120E-01 0.6520716E-03 0.5327393E+00 -0.2492701E+01 0.4599069E-02 -0.3110337E-02 0.1488732E-02
70 2.870026 1.742086 2.044493 0.1256202E-01 0.5102050E-01 0.1558797E-02 0.9168556E+00 -0.1097867E+01 0.1045252E-01 -0.8149911E-02 0.2302607E-02
72 2.498853 0.783157 1.478084 0.2539566E-01 0.9484705E-01 0.1023118E-01 0.1594123E+01 -0.2157843E+01 0.2210775E-01 -0.2050374E-01 0.1604010E-02
77 -1.280266 2.077790 -1.160000 0.2796359E-01 0.1047763E+00 0.1484068E-01 0.1694356E+01 -0.3575235E+01 0.2485974E-01 -0.2352540E-01 0.1334342E-02
79 -0.145686 0.519719 2.650578 0.6333499E-02 0.2684185E-01 0.7303965E-03 0.5565962E+00 -0.1898180E+01 0.5096145E-02 -0.3481827E-02 0.1614318E-02
81 -0.479823 1.093646 -1.868024 0.2842283E-01 0.1090479E+00 0.1631468E-01 0.1672790E+01 -0.4013489E+01 0.2577524E-01 -0.2428851E-01 0.1486731E-02
85 1.455053 2.566315 -0.451290 0.5062894E-02 0.2081788E-01 0.4494682E-03 0.4941302E+00 -0.2111434E+01 0.3898260E-02 -0.2592051E-02 0.1306209E-02
94 -1.075830 -0.888561 0.728061 0.3095434E-01 0.1037992E+00 0.1247885E-01 0.2025918E+01 -0.2165606E+01 0.2606189E-01 -0.2617398E-01 -0.1120931E-03
95 0.487783 -0.063887 -0.900656 0.9763916E-02 0.3960808E-01 0.1157452E-02 0.7760138E+00 -0.1365317E+01 0.7882030E-02 -0.5862041E-02 0.2019989E-02
101 -0.825177 -1.621562 1.125665 0.2270184E-01 0.8113797E-01 0.7562739E-02 0.1545815E+01 -0.2248178E+01 0.1874901E-01 -0.1721352E-01 0.1535486E-02
102 1.755330 1.922960 2.335460 0.2998900E-01 0.1182207E+00 0.1876103E-01 0.1687290E+01 -0.3819753E+01 0.2801480E-01 -0.2647443E-01 0.1540368E-02
121 2.496151 1.697700 1.097380 0.1829006E-01 0.5969144E-01 0.3479666E-02 0.1465749E+01 -0.1738088E+01 0.1359410E-01 -0.1226535E-01 0.1328758E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -1.876612 -0.499281 1.247870 0.1159962E+00 0.4597390E+00 0.6632619E+00 0.4135308E+01 0.2144149E-01 0.1558383E+00 -0.1967418E+00 -0.4090352E-01
48 -1.500718 3.183936 -1.219291 0.1121198E+00 0.4353869E+00 0.6291701E+00 0.4126121E+01 0.3297199E-02 0.1474169E+00 -0.1859872E+00 -0.3857022E-01
50 -1.278336 3.467905 0.145290 0.1534249E+00 0.5857905E+00 0.1249926E+01 0.5172460E+01 0.1243993E+00 0.2238808E+00 -0.3013140E+00 -0.7743321E-01
51 -0.089209 3.327113 -1.451922 0.1485310E+00 0.5775089E+00 0.1166531E+01 0.4970687E+01 0.4961439E-01 0.2158605E+00 -0.2873437E+00 -0.7148325E-01
53 0.116835 3.705775 -0.037785 0.1392704E+00 0.5922730E+00 0.1118345E+01 0.4353675E+01 0.3031217E-01 0.2061523E+00 -0.2642364E+00 -0.5808408E-01
55 0.688751 -1.658183 -0.406449 0.7859378E-01 0.3166473E+00 0.2913680E+00 0.3138227E+01 0.3460919E-01 0.9417918E-01 -0.1091965E+00 -0.1501735E-01
57 0.351348 -1.870763 1.200021 0.4414839E-01 0.1727751E+00 0.7232163E-01 0.2199498E+01 0.5537132E-01 0.4462994E-01 -0.4606612E-01 -0.1436176E-02
60 1.245379 -2.838418 -0.265119 0.1113381E+00 0.4340838E+00 0.6285857E+00 0.4090530E+01 0.3115495E-01 0.1463320E+00 -0.1841430E+00 -0.3781105E-01
62 1.101270 -1.966892 2.514571 0.1574195E+00 0.6582695E+00 0.1391205E+01 0.4804414E+01 0.1741431E-01 0.2414866E+00 -0.3184058E+00 -0.7691919E-01
63 1.255023 -1.386411 -1.698175 0.1374440E+00 0.5778445E+00 0.1076405E+01 0.4365276E+01 0.1324383E-01 0.2014095E+00 -0.2583579E+00 -0.5694840E-01
66 2.328513 0.896181 0.929860 0.3103747E-01 0.1152894E+00 0.2952238E-01 0.1832178E+01 0.1107069E+00 0.2801618E-01 -0.2721001E-01 0.8061686E-03
69 2.870815 0.440187 2.823422 0.1383697E+00 0.5573444E+00 0.1029614E+01 0.4576757E+01 0.5197108E-01 0.1991753E+00 -0.2590145E+00 -0.5983920E-01
71 2.530305 0.297506 4.285389 0.2554061E+00 0.9782431E+00 0.3687780E+01 0.7242442E+01 0.3785703E-02 0.4582434E+00 -0.6719260E+00 -0.2136826E+00
73 -2.483187 0.370714 -1.366104 0.1710087E+00 0.7209170E+00 0.1680547E+01 0.5036070E+01 0.4056531E-01 0.2714274E+00 -0.3626255E+00 -0.9119811E-01
74 -2.398315 -2.147917 0.337271 0.2359051E+00 0.9029488E+00 0.3083139E+01 0.6873516E+01 0.3606863E-01 0.4090929E+00 -0.5924485E+00 -0.1833557E+00
75 -2.536184 -0.741126 0.013823 0.1134915E+00 0.4777110E+00 0.7040583E+00 0.3837545E+01 0.1531837E-01 0.1560034E+00 -0.1925790E+00 -0.3657563E-01
76 -1.767126 -1.877333 1.585485 0.1040781E+00 0.4075125E+00 0.5415636E+00 0.3894076E+01 0.9857345E-02 0.1340389E+00 -0.1661998E+00 -0.3216082E-01
78 -0.652854 0.384556 1.119740 0.1485608E+00 0.8083754E+00 0.1927595E+01 0.3552278E+01 0.2610017E-01 0.2543782E+00 -0.3066625E+00 -0.5228432E-01
80 -0.496440 0.455140 2.852226 0.6709863E-02 0.2750900E-01 0.1289798E-02 0.5979449E+00 0.5313334E+00 0.5270203E-02 -0.3663155E-02 0.1607047E-02
82 -1.287620 1.174379 -1.312291 0.4541977E-01 0.1747579E+00 0.7419148E-01 0.2279911E+01 0.1656179E-01 0.4572767E-01 -0.4776586E-01 -0.2038196E-02
83 -1.505940 1.808195 1.143602 0.6524392E-02 0.2672033E-01 0.1112376E-02 0.5874957E+00 0.1559120E+01 0.5107476E-02 -0.3534868E-02 0.1572608E-02
84 0.747744 2.230414 -2.249402 0.1321019E+00 0.5149567E+00 0.9034146E+00 0.4585190E+01 0.3473795E-01 0.1842084E+00 -0.2396776E+00 -0.5546920E-01
86 2.100871 -1.588475 -0.587405 0.4715159E-01 0.1921305E+00 0.9299832E-01 0.2207212E+01 0.3545682E-01 0.4969145E-01 -0.5135027E-01 -0.1658820E-02
87 2.179286 -1.088583 1.381653 0.5885471E-02 0.2352775E-01 0.7914330E-03 0.5619119E+00 0.1670617E+01 0.4472146E-02 -0.3062356E-02 0.1409791E-02
88 2.970756 1.077793 -0.443997 0.1158850E+00 0.4757333E+00 0.7063686E+00 0.3989895E+01 0.1979974E-01 0.1583774E+00 -0.1978216E+00 -0.3944413E-01
90 3.493201 1.747586 0.666758 0.6724735E-01 0.2732609E+00 0.2071816E+00 0.2804321E+01 0.3010353E-01 0.7747311E-01 -0.8663100E-01 -0.9157889E-02
91 4.369521 0.628780 0.076492 0.2388732E+00 0.8444311E+00 0.2985522E+01 0.7504609E+01 0.5923071E-02 0.4047854E+00 -0.5984630E+00 -0.1936776E+00
92 -1.193414 -2.879888 -1.007427 0.7487071E-02 0.2950964E-01 0.1670646E-02 0.6691177E+00 0.1677790E+00 0.5740999E-02 -0.4104589E-02 0.1636411E-02
93 -1.089630 -1.170830 0.599475 0.3203941E-01 0.1105474E+00 0.2471026E-01 0.2014679E+01 0.6461591E+00 0.2770445E-01 -0.2777206E-01 -0.6761148E-04
96 0.025634 -0.192252 0.570772 0.1336863E+00 0.6953252E+00 0.1460603E+01 0.3463939E+01 0.1815384E-01 0.2162443E+00 -0.2586574E+00 -0.4241306E-01
97 2.018172 -2.706503 -1.536383 0.2385654E+00 0.8984235E+00 0.3124435E+01 0.7038463E+01 0.3251233E-01 0.4132173E+00 -0.6018287E+00 -0.1886114E+00
98 1.617334 0.810506 2.453059 0.6501010E-01 0.2542461E+00 0.1810164E+00 0.2848789E+01 0.1761211E-01 0.7255324E-01 -0.8154496E-01 -0.8991722E-02
99 2.395156 4.253499 2.091238 0.2524941E+00 0.9254741E+00 0.3456989E+01 0.7510480E+01 0.2956317E-02 0.4438604E+00 -0.6563524E+00 -0.2124919E+00
100 -2.971757 0.933775 -2.691373 0.2502437E+00 0.9222531E+00 0.3396320E+01 0.7425089E+01 0.7215271E-02 0.4390343E+00 -0.6475054E+00 -0.2084710E+00
104 1.648514 2.239844 1.643395 0.4253009E-01 0.1605760E+00 0.6272794E-01 0.2223787E+01 0.4708387E-01 0.4164127E-01 -0.4313855E-01 -0.1497282E-02
105 0.362012 1.291087 -1.456044 0.5799971E-01 0.2233500E+00 0.1340909E+00 0.2681247E+01 0.1563414E-01 0.6217737E-01 -0.6851722E-01 -0.6339855E-02
106 3.158232 -0.217918 0.131544 0.2082899E+00 0.8289212E+00 0.2434949E+01 0.6084341E+01 0.2143547E-01 0.3482968E+00 -0.4893633E+00 -0.1410665E+00
107 3.527718 0.519537 1.361945 0.1383212E+00 0.5214831E+00 0.9652874E+00 0.4888633E+01 0.2694372E-01 0.1931363E+00 -0.2559019E+00 -0.6276555E-01
108 0.116903 1.018947 -2.755447 0.9964573E-01 0.3892920E+00 0.4849533E+00 0.3791131E+01 0.8151831E-02 0.1263760E+00 -0.1554291E+00 -0.2905304E-01
109 0.457569 0.743185 1.066088 0.1388731E+00 0.7413721E+00 0.1651671E+01 0.3461576E+01 0.2500823E-01 0.2304919E+00 -0.2756407E+00 -0.4514882E-01
110 -1.455757 0.897976 -2.634350 0.1877277E+00 0.7083540E+00 0.1893467E+01 0.5987470E+01 0.5540730E-01 0.2947777E+00 -0.4124669E+00 -0.1176892E+00
111 -0.519567 2.439934 -0.616235 0.5954620E-01 0.2333822E+00 0.1466840E+00 0.2681033E+01 0.1052491E-01 0.6496808E-01 -0.7159063E-01 -0.6622543E-02
112 0.921132 -3.042659 1.269005 0.1687152E+00 0.6174320E+00 0.1453139E+01 0.5749293E+01 0.5987957E-01 0.2508135E+00 -0.3472691E+00 -0.9645555E-01
113 0.678860 -3.395851 2.696004 0.2381370E+00 0.8744401E+00 0.3048256E+01 0.7209877E+01 0.3385041E-02 0.4084319E+00 -0.5982538E+00 -0.1898219E+00
114 0.542891 -2.702036 -1.621079 0.2465601E+00 0.9109353E+00 0.3309646E+01 0.7333823E+01 0.1873015E-01 0.4301825E+00 -0.6326311E+00 -0.2024486E+00
115 2.154980 1.525245 3.447263 0.1310085E+00 0.5015886E+00 0.8799627E+00 0.4642634E+01 0.2093737E-01 0.1806269E+00 -0.2358567E+00 -0.5522979E-01
116 2.898584 3.056429 1.342098 0.2171346E+00 0.7905253E+00 0.2522907E+01 0.6837737E+01 0.4693657E-01 0.3569794E+00 -0.5163275E+00 -0.1593481E+00
117 -2.162759 3.899476 1.118810 0.3321475E+00 -0.1745724E+01 0.6269009E+01 -0.6288143E+01 0.2155560E-02 0.1664361E+00 -0.7693033E+00 -0.6028672E+00
118 1.132872 0.581017 3.858526 0.1548423E+00 0.6052127E+00 0.1302806E+01 0.5083793E+01 0.1393264E+00 0.2290678E+00 -0.3068324E+00 -0.7776462E-01
119 1.188466 0.263213 -2.265454 0.1559342E+00 0.6714090E+00 0.1425894E+01 0.4636552E+01 0.4805913E-02 0.2416108E+00 -0.3153693E+00 -0.7375852E-01
120 1.432327 3.601711 1.125188 0.1577773E+00 0.6774826E+00 0.1459213E+01 0.4685859E+01 0.2131864E-01 0.2451883E+00 -0.3210059E+00 -0.7581761E-01
122 1.811227 -0.477115 3.158708 0.1242797E+00 0.5250347E+00 0.8631610E+00 0.4062175E+01 0.2726939E-01 0.1763717E+00 -0.2214848E+00 -0.4511307E-01
123 -3.219322 -1.340969 1.307362 0.2460823E+00 0.8910459E+00 0.3245549E+01 0.7473324E+01 0.2315095E-01 0.4259691E+00 -0.6291767E+00 -0.2032076E+00
124 0.188486 0.531537 4.880025 0.3326934E+00 -0.1761302E+01 0.6329624E+01 -0.6249611E+01 0.2937468E-02 0.1650935E+00 -0.7705125E+00 -0.6054190E+00
125 -2.244888 1.988037 -1.879781 0.1821724E+00 0.6906281E+00 0.1783561E+01 0.5841261E+01 0.5482575E-01 0.2831938E+00 -0.3937306E+00 -0.1105368E+00
126 -0.867486 4.518519 -0.870461 0.2563177E+00 0.9674284E+00 0.3668375E+01 0.7367024E+01 0.4437605E-02 0.4581992E+00 -0.6745414E+00 -0.2163421E+00
127 -0.393676 -2.509672 2.172210 0.1733501E+00 0.6587063E+00 0.1580607E+01 0.5638042E+01 0.7200003E-01 0.2645266E+00 -0.3643767E+00 -0.9985004E-01
128 1.866347 1.368288 -1.730453 0.1650211E+00 0.6805551E+00 0.1544033E+01 0.5027077E+01 0.2195612E-01 0.2559760E+00 -0.3418132E+00 -0.8583719E-01
129 1.534256 1.393073 -3.220561 0.2518396E+00 0.9354782E+00 0.3471292E+01 0.7398090E+01 0.3279301E-02 0.4442777E+00 -0.6546858E+00 -0.2104081E+00
130 -0.200571 0.824084 0.197092 0.1374209E+00 0.7370246E+00 0.1643283E+01 0.3421521E+01 0.5756229E-02 0.2279102E+00 -0.2715641E+00 -0.4365399E-01
131 2.179800 2.879797 2.679011 0.1636691E+00 0.6360895E+00 0.1442216E+01 0.5305250E+01 0.5002882E-01 0.2466239E+00 -0.3342253E+00 -0.8760147E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
52 1.305867 2.216382 -0.128208 0.4698695E-02 0.1932602E-01 0.1886746E-03 0.4700018E+00 -0.1971212E+00 0.3599473E-02 -0.2367440E-02 0.1232032E-02
68 1.779213 -0.691165 1.261824 0.5109710E-02 0.2100850E-01 0.2100201E-03 0.4972161E+00 -0.2984657E+00 0.3936657E-02 -0.2621189E-02 0.1315468E-02
89 2.798633 1.711811 1.997382 0.1255331E-01 0.5054999E-01 0.1337092E-02 0.9243201E+00 -0.8812486E+00 0.1037185E-01 -0.8106197E-02 0.2265650E-02
103 1.403571 0.153746 -0.408366 0.5143920E-02 0.1984782E-01 0.1454058E-03 0.5321786E+00 -0.1819015E+00 0.3748077E-02 -0.2534200E-02 0.1213877E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 57 1 13 2.424449 2.425096 27
2 62 1 24 1.863646 1.863852 23
3 112 1 33 1.855641 1.856132 23
4 127 1 39 1.839737 1.840276 22
5 113 1 41 1.718998 1.719013 20
6 74 2 5 1.750682 1.750812 22
7 92 2 29 3.024430 3.031619 33
8 111 3 15 2.309493 2.310204 27
9 50 3 23 1.921999 1.922793 23
10 53 3 25 1.936686 1.936957 25
11 126 3 26 1.717979 1.717992 21
12 48 3 34 2.038625 2.039452 24
13 51 3 40 1.932282 1.932969 23
14 66 4 16 2.585671 2.586044 29
15 91 4 21 1.719324 1.719357 27
16 106 4 22 1.764321 1.764559 23
17 88 4 27 1.991575 1.992079 26
18 107 4 35 1.934572 1.935214 25
19 90 4 38 2.219783 2.221286 29
20 93 5 13 2.613066 2.617991 29
21 45 5 14 2.034311 2.035337 25
22 75 5 18 2.015698 2.016109 25
23 123 5 28 1.734170 1.734220 21
24 76 5 39 2.063073 2.063789 25
25 129 6 8 1.725538 1.725558 21
26 105 6 15 2.323947 2.324550 27
27 119 6 20 1.893820 1.894188 23
28 128 6 27 1.875726 1.876236 23
29 108 6 31 2.085172 2.086072 25
30 84 6 40 1.977113 1.977730 25
31 99 7 9 1.724117 1.724122 20
32 104 7 16 2.451310 2.451905 27
33 120 7 25 1.886623 1.886868 23
34 131 7 32 1.888616 1.889131 23
35 116 7 38 1.781320 1.781491 23
36 98 10 16 2.274093 2.274858 27
37 118 10 17 1.915882 1.916777 23
38 122 10 24 1.981122 1.981368 23
39 115 10 32 1.978629 1.979381 23
40 69 10 35 1.956029 1.956786 27
41 71 10 37 1.719021 1.719030 22
42 55 11 13 2.182977 2.183761 25
43 97 11 19 1.746139 1.746185 23
44 63 11 20 1.942732 1.943095 23
45 86 11 22 2.375572 2.375970 27
46 114 11 29 1.733075 1.733098 21
47 60 11 33 2.039792 2.040591 25
48 82 12 15 2.427979 2.428380 30
49 73 12 18 1.857132 1.857401 22
50 100 12 30 1.727461 1.727466 20
51 110 12 31 1.836246 1.836582 22
52 125 12 34 1.847404 1.847744 22
53 96 13 36 1.666927 1.667277 22
54 80 14 17 3.089146 3.099023 33
55 83 14 23 3.119089 3.142432 35
56 78 14 36 1.630158 1.630170 23
57 130 15 36 1.654264 1.654280 21
58 109 16 36 1.650202 1.650239 21
59 124 17 43 0.979906 0.980139 19
60 87 22 24 3.221420 3.231383 35
61 117 23 42 0.980337 0.980580 20

Timing

Factor
Cpu 40153.22
System 1975.88
Elapsed 43965.33


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