GENERAL INFO

Title: /SiMo Si01Mo11O39-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114636
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo11O39Si
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 0.02
Elapsed 0.41

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 0.75
System 0.02
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -315.2140 eV
Kinetic Energy 404.1756 eV
Coulomb (Steric+OrbInt) Energy -124.5850 eV
XC Energy -351.6630 eV
Solvation -58.5383 eV
Total Bonding Energy -445.8248 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000096555
Orthogonalized Fragments: 0.00047524999392
SCF: 0.00018198317448

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
0.86845685 -2.62992886 -0.20804395 2.77741343

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.94379437 0.99051647 -2.69351907 13.27001172 8.95177481 3.67378265

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.878858 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.215 40.501 222.653 311.369
Internal Energy (kcal.mol-1): 0.889 0.889 125.754 127.532
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 215.274 221.235
G (kJ.mol-1 // kcal.mol-1) -42867.9 // -10245.7

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.097021 -2.649744 2.473507
Mo 0.122267 2.564855 -2.396775
Mo -0.050554 2.617150 2.387645
Mo 2.412631 -2.529081 -0.044191
Mo 2.714938 2.429342 -0.157335
Mo -2.666750 2.378601 0.134543
Mo -2.669536 -2.418728 -0.143686
Mo -2.313924 -0.320979 -2.728369
Mo -2.420087 0.145881 2.684305
Mo 2.469952 -0.207675 2.599301
Mo 2.362971 0.006194 -2.704308
Si -0.069228 -0.036448 -0.041087
O 0.878368 -1.041675 0.887536
O -1.114326 -0.912074 -0.964163
O 0.943572 0.885429 -0.990346
O -0.951658 0.954602 0.967245
O -3.000607 -1.117848 1.171876
O 2.966317 -1.116940 -1.164370
O -3.059876 1.155571 -1.109342
O 3.016133 1.174706 1.188028
O 1.263593 -1.200922 -3.306181
O 1.075698 1.141195 2.935881
O -1.072778 1.093055 -3.000873
O -1.140732 -1.153827 3.075290
O -1.155240 2.983570 -1.094615
O -1.207589 -3.026682 1.232483
O 1.177377 3.087878 1.105772
O 1.184378 -3.250942 -1.081821
O 3.384303 -1.454398 1.590674
O -3.490996 -1.581832 -1.608972
O 3.527608 1.563003 -1.522985
O -3.483302 1.483541 1.609322
O 1.436207 -1.511533 3.499813
O 1.529416 1.571998 -3.438766
O -1.531111 1.555679 3.492818
O -1.702236 -1.558088 -3.798988
O -1.583799 -3.629535 -1.250977
O -1.547783 3.414706 1.538945
O 1.551916 -3.455737 1.614881
O 1.554939 3.426092 -1.478308
O -0.233397 -3.794777 3.750237
O 3.764605 -0.154491 -3.754684
O -0.222913 3.755444 -3.628759
O 0.243435 3.769819 3.674576
O 3.773019 -3.636254 -0.149323
O 3.845473 3.704977 0.229777
O -3.812170 3.674769 -0.159072
O -3.912547 -3.583100 0.248926
O -3.704193 0.287603 -3.629968
O -3.674266 -0.217119 3.845062
O 3.628517 0.216442 3.835626
H -0.624621 -3.360897 -1.231493

Total CPs

Type CP Number
3,-3 52
3,+1 37
3,-1 76
3,+3 12

CP type: (3,-3) Atom

CP # x y z rho
1 0.097021 -2.649744 2.473507 0.1240650E+06
2 0.122267 2.564855 -2.396775 0.1240650E+06
3 -0.050554 2.617150 2.387645 0.1240650E+06
4 2.412631 -2.529081 -0.044191 0.1240649E+06
5 2.714938 2.429342 -0.157335 0.1240650E+06
6 -2.666750 2.378601 0.134543 0.1240649E+06
7 -2.669536 -2.418728 -0.143686 0.1240651E+06
8 -2.313924 -0.320979 -2.728369 0.1240648E+06
9 -2.420087 0.145881 2.684305 0.1240650E+06
10 2.469952 -0.207675 2.599301 0.1240650E+06
11 2.362971 0.006194 -2.704308 0.1240650E+06
12 -0.069228 -0.036448 -0.041087 0.1943320E+04
13 0.878368 -1.041675 0.887536 0.3186996E+03
14 -1.114326 -0.912074 -0.964163 0.3186731E+03
15 0.943572 0.885429 -0.990346 0.3187065E+03
16 -0.951658 0.954602 0.967245 0.3187019E+03
17 -3.000607 -1.117848 1.171876 0.3190377E+03
18 2.966317 -1.116940 -1.164370 0.3189847E+03
19 -3.059876 1.155571 -1.109342 0.3192407E+03
20 3.016133 1.174706 1.188028 0.3190154E+03
21 1.263593 -1.200922 -3.306181 0.3194661E+03
22 1.075698 1.141195 2.935881 0.3190065E+03
23 -1.072778 1.093055 -3.000873 0.3189744E+03
24 -1.140732 -1.153827 3.075290 0.3190362E+03
25 -1.155240 2.983570 -1.094615 0.3190329E+03
26 -1.207589 -3.026682 1.232483 0.3190835E+03
27 1.177377 3.087878 1.105772 0.3190771E+03
28 1.184378 -3.250942 -1.081821 0.3193600E+03
29 3.384303 -1.454398 1.590674 0.3191545E+03
30 -3.490996 -1.581832 -1.608972 0.3190787E+03
31 3.527608 1.563003 -1.522985 0.3192078E+03
32 -3.483302 1.483541 1.609322 0.3190629E+03
33 1.436207 -1.511533 3.499813 0.3190747E+03
34 1.529416 1.571998 -3.438766 0.3190535E+03
35 -1.531111 1.555679 3.492818 0.3191304E+03
36 -1.702236 -1.558088 -3.798988 0.3193916E+03
37 -1.583799 -3.629535 -1.250977 0.3187795E+03
38 -1.547783 3.414706 1.538945 0.3190905E+03
39 1.551916 -3.455737 1.614881 0.3190961E+03
40 1.554939 3.426092 -1.478308 0.3190711E+03
41 -0.233397 -3.794777 3.750237 0.3193863E+03
42 3.764605 -0.154491 -3.754684 0.3193337E+03
43 -0.222913 3.755444 -3.628759 0.3193899E+03
44 0.243435 3.769819 3.674576 0.3193582E+03
45 3.773019 -3.636254 -0.149323 0.3193450E+03
46 3.845473 3.704977 0.229777 0.3193704E+03
47 -3.812170 3.674769 -0.159072 0.3193537E+03
48 -3.912547 -3.583100 0.248926 0.3193880E+03
49 -3.704193 0.287603 -3.629968 0.3193275E+03
50 -3.674266 -0.217119 3.845062 0.3193827E+03
51 3.628517 0.216442 3.835626 0.3193763E+03
52 -0.624621 -3.360897 -1.231493 0.4428166E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 0.212327 -1.946805 -0.779584 0.5480413E-02 0.2126297E-01 0.5149110E-03 0.5520918E+00 -0.2600443E+01 0.4032958E-02 -0.2750174E-02 0.1282785E-02
54 -2.828328 -0.220769 -0.251403 0.5574343E-02 0.2300834E-01 0.4606591E-03 0.5248688E+00 -0.1362960E+01 0.4337904E-02 -0.2923724E-02 0.1414180E-02
56 0.030212 -3.074338 0.110400 0.5055212E-02 0.2018604E-01 0.4752697E-03 0.5083089E+00 -0.3049809E+01 0.3791871E-02 -0.2537232E-02 0.1254639E-02
58 -0.259200 -0.929102 -2.586928 0.3870457E-02 0.1526379E-01 0.1834761E-03 0.4307458E+00 -0.1316408E+01 0.2817916E-02 -0.1819884E-02 0.9980320E-03
60 -2.279855 -1.211664 -1.330068 0.3049412E-01 0.1229131E+00 0.2098466E-01 0.1668687E+01 -0.4522913E+01 0.2903150E-01 -0.2733473E-01 0.1696777E-02
65 -0.669707 -1.707346 0.474848 0.8143288E-02 0.3207792E-01 0.7964622E-03 0.7080652E+00 -0.1413808E+01 0.6292706E-02 -0.4565932E-02 0.1726774E-02
66 -1.769339 -1.739344 1.809217 0.1152091E-01 0.5598486E-01 0.2105252E-02 0.7233593E+00 -0.1255643E+01 0.1101819E-01 -0.8040169E-02 0.2978023E-02
69 -0.534070 -0.553417 1.699958 0.8020939E-02 0.3181127E-01 0.7733797E-03 0.6962109E+00 -0.1400085E+01 0.6224685E-02 -0.4496552E-02 0.1728133E-02
71 -0.242707 -0.502279 -3.171854 0.4414608E-02 0.1750188E-01 0.2824253E-03 0.4677517E+00 -0.1649794E+01 0.3258086E-02 -0.2140701E-02 0.1117385E-02
73 -0.521828 0.475800 -1.679400 0.9836436E-02 0.4001072E-01 0.1239418E-02 0.7777377E+00 -0.1414489E+01 0.7965030E-02 -0.5927380E-02 0.2037650E-02
75 -1.725188 -0.455151 0.558756 0.9417143E-02 0.3818291E-01 0.1151223E-02 0.7578957E+00 -0.1435242E+01 0.7569596E-02 -0.5593465E-02 0.1976132E-02
76 -0.227411 0.196310 2.934614 0.6101015E-02 0.2528373E-01 0.7210948E-03 0.5551907E+00 -0.2812017E+01 0.4798843E-02 -0.3276752E-02 0.1522091E-02
77 0.518037 0.418460 1.635217 0.8693017E-02 0.3481113E-01 0.9460033E-03 0.7275217E+00 -0.1422883E+01 0.6857098E-02 -0.5011415E-02 0.1845683E-02
78 -1.755891 0.548570 -0.466440 0.9359547E-02 0.3728842E-01 0.1092744E-02 0.7681815E+00 -0.1430926E+01 0.7408249E-02 -0.5494392E-02 0.1913857E-02
83 1.165425 -1.271467 2.168429 0.2349489E-01 0.8697479E-01 0.1038979E-01 0.1527011E+01 -0.4079840E+01 0.2002961E-01 -0.1831552E-01 0.1714089E-02
86 0.184666 -0.228208 2.975274 0.5947666E-02 0.2498928E-01 0.6342448E-03 0.5383983E+00 -0.1935550E+01 0.4725472E-02 -0.3203623E-02 0.1521849E-02
91 1.619693 -0.560763 -0.543734 0.9181075E-02 0.3739326E-01 0.1056559E-02 0.7418380E+00 -0.1389109E+01 0.7388033E-02 -0.5427750E-02 0.1960283E-02
93 1.683495 0.460865 0.540742 0.7146616E-02 0.2785245E-01 0.6028854E-03 0.6560202E+00 -0.1416936E+01 0.5403398E-02 -0.3843685E-02 0.1559714E-02
96 2.227562 1.044049 -1.438381 0.2114470E-01 0.7699700E-01 0.7039179E-02 0.1447022E+01 -0.2362730E+01 0.1747518E-01 -0.1570112E-01 0.1774067E-02
97 0.553436 1.708242 0.459790 0.7429198E-02 0.2886801E-01 0.6400881E-03 0.6752007E+00 -0.1405290E+01 0.5623489E-02 -0.4029976E-02 0.1593513E-02
98 2.067335 1.978161 -2.006911 0.1120045E-01 0.4977282E-01 0.1361617E-02 0.7762710E+00 -0.1081253E+01 0.9905352E-02 -0.7367501E-02 0.2537852E-02
101 1.744365 1.791264 1.716279 0.1157871E-01 0.5606655E-01 0.2127896E-02 0.7283543E+00 -0.1273857E+01 0.1104594E-01 -0.8075239E-02 0.2970700E-02
104 2.938501 -0.173138 0.209395 0.5062624E-02 0.2085170E-01 0.4532685E-03 0.4932850E+00 -0.2079506E+01 0.3903859E-02 -0.2594794E-02 0.1309065E-02
109 -1.096959 1.378669 2.213096 0.2483002E-01 0.9302444E-01 0.1103392E-01 0.1565470E+01 -0.2858817E+01 0.2157186E-01 -0.1988761E-01 0.1684247E-02
111 -2.195204 1.131274 1.359734 0.2545929E-01 0.9509400E-01 0.1219579E-01 0.1596629E+01 -0.3579645E+01 0.2217524E-01 -0.2057698E-01 0.1598259E-02
112 -0.523411 1.641901 -0.517723 0.8970992E-02 0.3508560E-01 0.9651937E-03 0.7607086E+00 -0.1427669E+01 0.6959680E-02 -0.5147960E-02 0.1811720E-02
120 -1.757359 1.680257 -1.738694 0.1032794E-01 0.4897864E-01 0.1638289E-02 0.6891217E+00 -0.1286245E+01 0.9569450E-02 -0.6894240E-02 0.2675210E-02
121 -1.387957 2.164574 1.103988 0.2705817E-01 0.1048241E+00 0.1450839E-01 0.1603182E+01 -0.3294979E+01 0.2447286E-01 -0.2273968E-01 0.1733172E-02
126 1.980108 -2.024945 2.043618 0.1175637E-01 0.5230152E-01 0.1589183E-02 0.8008560E+00 -0.1121728E+01 0.1046217E-01 -0.7848959E-02 0.2613211E-02
127 1.561776 -1.976966 -1.969660 0.7018320E-02 0.3122249E-01 0.9780903E-03 0.5678071E+00 -0.1860388E+01 0.5942430E-02 -0.4079237E-02 0.1863193E-02
128 0.513985 -1.597523 -1.664796 0.2936167E-02 0.1123180E-01 0.7165650E-04 0.3693729E+00 -0.1113542E+01 0.2044830E-02 -0.1281710E-02 0.7631199E-03
129 1.281873 -2.249610 1.117604 0.2701455E-01 0.1040932E+00 0.1473983E-01 0.1610104E+01 -0.3844560E+01 0.2433223E-01 -0.2264116E-01 0.1691065E-02
135 2.134059 -1.355811 1.106605 0.2492853E-01 0.9583465E-01 0.1245837E-01 0.1529625E+01 -0.3805800E+01 0.2208041E-01 -0.2020215E-01 0.1878258E-02
141 -0.195965 2.957589 0.203295 0.5895557E-02 0.2440887E-01 0.6591720E-03 0.5431755E+00 -0.2515867E+01 0.4620574E-02 -0.3138931E-02 0.1481643E-02
146 0.210290 2.975295 -0.183053 0.5875888E-02 0.2448754E-01 0.6577438E-03 0.5384232E+00 -0.2383713E+01 0.4630618E-02 -0.3139351E-02 0.1491268E-02
149 1.438792 2.116501 -1.050655 0.2440410E-01 0.9052277E-01 0.1008640E-01 0.1563004E+01 -0.2556172E+01 0.2098244E-01 -0.1933418E-01 0.1648254E-02
157 1.207590 1.211076 -2.205512 0.2741068E-01 0.1068847E+00 0.1632170E-01 0.1606561E+01 -0.5778794E+01 0.2496899E-01 -0.2321680E-01 0.1752191E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -3.086068 -1.967965 -0.923659 0.1605885E+00 0.6027919E+00 0.1333569E+01 0.5423793E+01 0.8551795E-01 0.2366911E+00 -0.3226842E+00 -0.8599312E-01
57 -2.822591 -1.728879 0.558054 0.1542685E+00 0.6307060E+00 0.1298884E+01 0.4848214E+01 0.3184313E-01 0.2325259E+00 -0.3073753E+00 -0.7484940E-01
61 -2.072348 -3.040824 -0.715460 0.1305161E+00 0.4742497E+00 0.8274580E+00 0.4879549E+01 0.1180315E+00 0.1754635E+00 -0.2323645E+00 -0.5690106E-01
62 -1.899557 -2.722633 0.574570 0.8952043E-01 0.3688698E+00 0.4021379E+00 0.3346651E+01 0.6557567E-02 0.1129149E+00 -0.1336123E+00 -0.2069745E-01
64 1.295029 -2.168712 -2.146190 0.7382932E-02 0.3015319E-01 0.1568556E-02 0.6397270E+00 0.5107904E+00 0.5829273E-02 -0.4120250E-02 0.1709024E-02
67 -0.839169 -3.419046 -1.234592 0.3203749E+00 -0.1660272E+01 0.5753726E+01 -0.6225845E+01 0.4509354E-02 0.1539794E+00 -0.7230268E+00 -0.5690473E+00
70 -0.082496 0.044334 2.945841 0.6137536E-02 0.2479630E-01 0.8815962E-03 0.5717633E+00 0.2210060E+01 0.4723451E-02 -0.3247826E-02 0.1475624E-02
79 -0.003092 -3.335495 -1.171745 0.3221079E-01 0.1033938E+00 0.4525631E-01 0.2173307E+01 0.1064589E-01 0.2659507E-01 -0.2734168E-01 -0.7466175E-03
80 0.480162 -1.812844 1.655732 0.4711231E-01 0.1826334E+00 0.8540457E-01 0.2318766E+01 0.8180449E-02 0.4808408E-01 -0.5050980E-01 -0.2425719E-02
81 0.799066 -2.038873 2.995445 0.1075997E+00 0.4193936E+00 0.5675456E+00 0.3999538E+01 0.2726578E-01 0.1397898E+00 -0.1747312E+00 -0.3494140E-01
82 -1.687390 -0.604521 -1.805729 0.7016294E-01 0.2739979E+00 0.2179509E+00 0.3001780E+01 0.3863857E-01 0.7993638E-01 -0.9137328E-01 -0.1143691E-01
84 -0.213893 -1.342117 -3.512136 0.6950871E-02 0.2856414E-01 0.1532136E-02 0.6107415E+00 0.1770414E+00 0.5487577E-02 -0.3834120E-02 0.1653457E-02
87 0.320387 -0.452955 0.341281 0.1353633E+00 0.6944533E+00 0.1492592E+01 0.3541102E+01 0.7294696E-02 0.2182060E+00 -0.2627986E+00 -0.4459263E-01
89 1.649479 -0.616515 1.715200 0.3816178E-01 0.1469417E+00 0.5117209E-01 0.2028536E+01 0.3970227E-01 0.3691013E-01 -0.3708484E-01 -0.1747112E-03
92 -0.001570 2.969034 0.019261 0.5960455E-02 0.2408019E-01 0.8327092E-03 0.5607282E+00 0.2294734E+01 0.4575966E-02 -0.3131885E-02 0.1444081E-02
94 1.629475 0.439474 -1.815423 0.4694823E-01 0.1763052E+00 0.8236740E-01 0.2388068E+01 0.2540526E-01 0.4692707E-01 -0.4977784E-01 -0.2850770E-02
95 1.730644 0.504686 2.756611 0.1231504E+00 0.5126846E+00 0.8098043E+00 0.4097221E+01 0.1348210E-01 0.1729717E+00 -0.2177722E+00 -0.4480053E-01
100 1.797610 1.637249 -0.566522 0.3720249E-01 0.1411719E+00 0.4785473E-01 0.2023726E+01 0.3617689E-02 0.3543252E-01 -0.3557209E-01 -0.1395607E-03
102 2.090890 2.937552 -0.846950 0.1118375E+00 0.4289757E+00 0.6118374E+00 0.4170227E+01 0.2363230E-01 0.1460345E+00 -0.1848252E+00 -0.3879062E-01
103 1.904264 2.761272 0.504224 0.8997542E-01 0.3750456E+00 0.4113202E+00 0.3319471E+01 0.4905941E-02 0.1143806E+00 -0.1349999E+00 -0.2061925E-01
105 2.956229 0.817124 -2.076220 0.5980898E-01 0.2425596E+00 0.1599951E+00 0.2598596E+01 0.5162098E-02 0.6668969E-01 -0.7273949E-01 -0.6049797E-02
106 2.854668 1.761829 0.557563 0.1597332E+00 0.6578363E+00 0.1414222E+01 0.4925921E+01 0.3357222E-01 0.2446581E+00 -0.3248572E+00 -0.8019905E-01
107 3.133861 1.962456 -0.886974 0.1893432E+00 0.7183790E+00 0.1913657E+01 0.5988836E+01 0.5761251E-01 0.2989904E+00 -0.4183861E+00 -0.1193957E+00
108 -2.963799 0.845028 2.103558 0.1121381E+00 0.4375353E+00 0.6224318E+00 0.4106972E+01 0.3890329E-01 0.1477953E+00 -0.1862067E+00 -0.3841145E-01
110 -2.690985 0.446718 -1.879422 0.5273608E-01 0.2208330E+00 0.1259088E+00 0.2314172E+01 0.8627365E-02 0.5809906E-01 -0.6098987E-01 -0.2890811E-02
113 -2.859856 1.722569 -0.528849 0.1967058E+00 0.7844932E+00 0.2155918E+01 0.5844123E+01 0.3043100E-01 0.3217770E+00 -0.4474307E+00 -0.1256537E+00
115 -1.740255 -0.547726 2.869894 0.1593463E+00 0.6607753E+00 0.1418688E+01 0.4884230E+01 0.3659073E-01 0.2446033E+00 -0.3240129E+00 -0.7940952E-01
116 -1.655372 0.427692 -2.852933 0.1449929E+00 0.5977748E+00 0.1156696E+01 0.4613037E+01 0.2222144E-01 0.2145274E+00 -0.2796110E+00 -0.6508365E-01
117 -1.663081 0.541971 1.791822 0.4618111E-01 0.1776278E+00 0.8073070E-01 0.2306090E+01 0.1351585E-01 0.4667236E-01 -0.4893778E-01 -0.2265420E-02
118 -0.497261 1.753320 1.652777 0.4994137E-01 0.1925226E+00 0.9758087E-01 0.2424184E+01 0.3118509E-01 0.5153335E-01 -0.5493605E-01 -0.3402708E-02
119 -1.939956 0.896732 3.096124 0.1700193E+00 0.6495933E+00 0.1521176E+01 0.5535229E+01 0.7696273E-01 0.2580842E+00 -0.3537700E+00 -0.9568586E-01
122 -1.867969 2.683882 -0.506564 0.1035619E+00 0.4218900E+00 0.5506536E+00 0.3730330E+01 0.5845672E-02 0.1358895E+00 -0.1663066E+00 -0.3041704E-01
123 -0.505441 -0.394051 -0.423651 0.1406770E+00 0.7476328E+00 0.1681811E+01 0.3507221E+01 0.3008256E-01 0.2338602E+00 -0.2808122E+00 -0.4695200E-01
124 -0.431558 0.372693 0.375597 0.1346838E+00 0.6896580E+00 0.1470932E+01 0.3535942E+01 0.5394233E-02 0.2165509E+00 -0.2606874E+00 -0.4413643E-01
130 1.617781 -1.754671 0.419892 0.5445997E-01 0.2049928E+00 0.1169941E+00 0.2630289E+01 0.2048210E-01 0.5663174E-01 -0.6201527E-01 -0.5383533E-02
131 1.751479 -2.912649 -0.592032 0.2121405E+00 0.8179814E+00 0.2475519E+01 0.6356854E+01 0.2186554E-01 0.3529881E+00 -0.5014808E+00 -0.1484927E+00
132 1.954538 -2.994807 0.828434 0.9534314E-01 0.3663030E+00 0.4328205E+00 0.3743304E+01 0.2450885E-01 0.1181831E+00 -0.1447905E+00 -0.2660739E-01
133 2.903604 -1.958812 0.810879 0.7500554E-01 0.2978618E+00 0.2599798E+00 0.3086176E+01 0.1116847E-01 0.8794587E-01 -0.1014263E+00 -0.1348043E-01
136 3.138894 -3.120052 -0.096449 0.2160155E+00 0.8052829E+00 0.2506703E+01 0.6654870E+01 0.1411355E-01 0.3575077E+00 -0.5136946E+00 -0.1561869E+00
137 3.317769 3.110887 0.048627 0.2211429E+00 0.8075234E+00 0.2593947E+01 0.6901017E+01 0.2655200E-02 0.3667844E+00 -0.5316880E+00 -0.1649036E+00
138 -1.776547 1.643234 0.544960 0.4856524E-01 0.1857739E+00 0.9051082E-01 0.2397937E+01 0.6262824E-02 0.4952373E-01 -0.5260400E-01 -0.3080265E-02
139 -2.915907 -0.978115 -2.126902 0.1024365E+00 0.3896036E+00 0.5049212E+00 0.3966564E+01 0.3538599E-01 0.1293251E+00 -0.1612493E+00 -0.3192418E-01
140 -0.822514 2.050064 2.949896 0.8505747E-01 0.3346287E+00 0.3402576E+00 0.3387694E+01 0.2187378E-01 0.1030056E+00 -0.1223540E+00 -0.1934842E-01
142 -0.600310 -2.827912 1.812807 0.1705397E+00 0.7000589E+00 0.1627543E+01 0.5162434E+01 0.4721763E-01 0.2672601E+00 -0.3595056E+00 -0.9224542E-01
143 -0.505060 1.784248 -2.700053 0.1166829E+00 0.4855750E+00 0.7239965E+00 0.3953988E+01 0.8708200E-02 0.1609274E+00 -0.2004611E+00 -0.3953365E-01
144 -0.558686 2.765363 -1.704260 0.1567439E+00 0.6566605E+00 0.1374208E+01 0.4781786E+01 0.3397263E-01 0.2402772E+00 -0.3163892E+00 -0.7611204E-01
145 -0.060127 3.199228 -3.055166 0.2209363E+00 0.8305192E+00 0.2649454E+01 0.6699495E+01 0.3663490E-02 0.3702557E+00 -0.5328815E+00 -0.1626259E+00
147 0.103916 3.231116 3.075485 0.2184587E+00 0.8110841E+00 0.2557290E+01 0.6732292E+01 0.1350344E-02 0.3626996E+00 -0.5226283E+00 -0.1599286E+00
148 0.524999 1.691624 -1.667235 0.5336791E-01 0.2059165E+00 0.1136691E+00 0.2531565E+01 0.9496281E-02 0.5603988E-01 -0.6060062E-01 -0.4560747E-02
150 0.859133 2.026751 -2.929449 0.1140744E+00 0.4445183E+00 0.6452247E+00 0.4159459E+01 0.4609469E-01 0.1511262E+00 -0.1911228E+00 -0.3999663E-01
151 0.884337 3.000344 -1.902588 0.1476453E+00 0.5723764E+00 0.1133157E+01 0.4965512E+01 0.7281331E-01 0.2138186E+00 -0.2845432E+00 -0.7072454E-01
152 0.604668 2.849539 1.704679 0.1722607E+00 0.7031463E+00 0.1659905E+01 0.5226500E+01 0.3424208E-01 0.2703158E+00 -0.3648450E+00 -0.9452923E-01
153 1.912006 -0.898071 3.059200 0.1532701E+00 0.5925126E+00 0.1229639E+01 0.5105184E+01 0.6313083E-01 0.2247890E+00 -0.3014499E+00 -0.7666086E-01
154 2.664497 -0.584339 -1.889504 0.1144483E+00 0.4632132E+00 0.6824334E+00 0.4013420E+01 0.6872584E-02 0.1546634E+00 -0.1935235E+00 -0.3886012E-01
155 2.740155 0.517805 1.854733 0.1002936E+00 0.4188849E+00 0.5232648E+00 0.3561564E+01 0.8087998E-02 0.1319760E+00 -0.1592308E+00 -0.2725481E-01
156 1.914231 0.836519 -3.073481 0.1440234E+00 0.5407305E+00 0.1052894E+01 0.5042983E+01 0.5113793E-01 0.2037424E+00 -0.2723021E+00 -0.6855975E-01
158 2.688056 -1.778049 -0.639862 0.1519290E+00 0.6181907E+00 0.1262122E+01 0.4821980E+01 0.2027403E-01 0.2272361E+00 -0.2999245E+00 -0.7268840E-01
159 -3.058787 0.003951 -3.204351 0.2116402E+00 0.7973837E+00 0.2418039E+01 0.6495453E+01 0.2351136E-01 0.3487043E+00 -0.4980627E+00 -0.1493584E+00
160 -1.855538 -1.636401 -0.543600 0.5569269E-01 0.2183518E+00 0.1281244E+00 0.2563225E+01 0.1096494E-01 0.5971216E-01 -0.6483637E-01 -0.5124212E-02
161 -1.987736 -0.982801 -3.298721 0.2215898E+00 0.8289000E+00 0.2648747E+01 0.6745703E+01 0.1005883E-01 0.3711297E+00 -0.5350344E+00 -0.1639047E+00
162 -0.549470 -1.857824 2.776990 0.1053435E+00 0.4344745E+00 0.5775760E+00 0.3726735E+01 0.6521057E-02 0.1398779E+00 -0.1711371E+00 -0.3125926E-01
163 -0.078164 -3.259997 3.155401 0.2216550E+00 0.8240786E+00 0.2643565E+01 0.6788496E+01 0.3976831E-02 0.3704404E+00 -0.5348611E+00 -0.1644207E+00
164 0.347618 0.343712 -0.433475 0.1348932E+00 0.6888023E+00 0.1470866E+01 0.3549513E+01 0.3041198E-02 0.2166717E+00 -0.2611429E+00 -0.4447117E-01
165 1.775738 -0.639716 -3.024749 0.2259711E+00 0.8473931E+00 0.2778016E+01 0.6817363E+01 0.9693403E-02 0.3819400E+00 -0.5520317E+00 -0.1700917E+00
166 -3.276756 3.071029 -0.020751 0.2173555E+00 0.8087122E+00 0.2530445E+01 0.6695303E+01 0.1119079E-01 0.3603926E+00 -0.5186071E+00 -0.1582145E+00
167 -3.332090 -3.040512 0.064241 0.2204721E+00 0.8411952E+00 0.2671192E+01 0.6591320E+01 0.3149768E-02 0.3712236E+00 -0.5321485E+00 -0.1609248E+00
168 -0.847230 3.019772 1.930068 0.1527164E+00 0.5824554E+00 0.1203085E+01 0.5162101E+01 0.6191575E-01 0.2223548E+00 -0.2990958E+00 -0.7674095E-01
169 3.088380 0.018358 3.259006 0.2218394E+00 0.8109986E+00 0.2614082E+01 0.6907554E+01 0.7035732E-02 0.3685838E+00 -0.5344179E+00 -0.1658342E+00
170 -3.090372 -0.046748 3.302745 0.2214416E+00 0.8212363E+00 0.2634009E+01 0.6801068E+01 0.1103122E-02 0.3695929E+00 -0.5338767E+00 -0.1642838E+00
171 -2.065891 2.907528 0.867371 0.9875784E-01 0.3893893E+00 0.4743789E+00 0.3734065E+01 0.2248764E-01 0.1254817E+00 -0.1536162E+00 -0.2813443E-01
172 0.869764 -3.059408 2.008539 0.1619558E+00 0.6198917E+00 0.1371270E+01 0.5349231E+01 0.7913740E-01 0.2414796E+00 -0.3279863E+00 -0.8650668E-01
173 2.941465 -0.868190 2.050550 0.1733038E+00 0.6595184E+00 0.1581605E+01 0.5628591E+01 0.5982154E-01 0.2645930E+00 -0.3643065E+00 -0.9971344E-01
174 3.112106 -0.077912 -3.263727 0.2150764E+00 0.7965101E+00 0.2470162E+01 0.6679489E+01 0.1995853E-01 0.3544300E+00 -0.5097325E+00 -0.1553025E+00
175 -3.079626 1.897686 0.917690 0.1475655E+00 0.5613970E+00 0.1119850E+01 0.5058063E+01 0.5935189E-01 0.2118821E+00 -0.2834149E+00 -0.7153281E-01
176 -2.708635 -0.515110 1.885273 0.1002808E+00 0.4107074E+00 0.5113659E+00 0.3631701E+01 0.1053192E-01 0.1305998E+00 -0.1585228E+00 -0.2792299E-01
177 0.541698 1.830923 2.661384 0.1345165E+00 0.5528271E+00 0.9760282E+00 0.4401995E+01 0.8254917E-02 0.1935354E+00 -0.2488641E+00 -0.5532866E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 1.120978 1.093163 1.011941 0.4412816E-02 0.1718177E-01 0.1086231E-03 0.4761441E+00 -0.3686621E+00 0.3204503E-02 -0.2113564E-02 0.1090939E-02
63 -0.155915 -2.383650 -0.175592 0.3820449E-02 0.1555894E-01 0.9090718E-04 0.4135142E+00 -0.1661151E+00 0.2861234E-02 -0.1832732E-02 0.1028502E-02
68 -1.115629 -1.117412 1.150037 0.4784144E-02 0.1888929E-01 0.1273230E-03 0.4955314E+00 -0.2347996E+00 0.3538225E-02 -0.2354127E-02 0.1184098E-02
72 -0.061260 -0.417745 -2.433602 0.3755300E-02 0.1495035E-01 0.1309234E-03 0.4181861E+00 -0.8446998E+00 0.2752226E-02 -0.1766865E-02 0.9853613E-03
74 -1.172095 1.096179 -1.111045 0.5034069E-02 0.1982279E-01 0.1369230E-03 0.5140203E+00 -0.8406192E-01 0.3728354E-02 -0.2501009E-02 0.1227345E-02
85 0.685604 -1.449393 -1.518981 0.2909904E-02 0.1122100E-01 0.5746830E-04 0.3642332E+00 -0.8590832E+00 0.2040460E-02 -0.1275671E-02 0.7647888E-03
88 2.304759 -0.025243 0.074403 0.4314700E-02 0.1795043E-01 0.1480250E-03 0.4389914E+00 -0.3296280E+00 0.3320074E-02 -0.2152542E-02 0.1167532E-02
90 0.065641 2.270306 -0.008022 0.4673247E-02 0.1925358E-01 0.1572860E-03 0.4675192E+00 -0.3056608E+00 0.3583990E-02 -0.2354584E-02 0.1229406E-02
99 2.009706 1.912133 -1.946733 0.1118751E-01 0.4916095E-01 0.1138754E-02 0.7844203E+00 -0.8963099E+00 0.9800277E-02 -0.7310317E-02 0.2489961E-02
114 -2.388989 0.066425 0.072720 0.5116303E-02 0.2147224E-01 0.2221401E-03 0.4875243E+00 -0.2688597E+00 0.4014884E-02 -0.2661707E-02 0.1353177E-02
125 0.011602 -0.094693 2.263454 0.4807441E-02 0.1992250E-01 0.1695025E-03 0.4736519E+00 -0.3925249E+00 0.3713597E-02 -0.2446569E-02 0.1267028E-02
134 1.895827 -1.948176 1.951226 0.1171945E-01 0.5139682E-01 0.1236294E-02 0.8106917E+00 -0.8270197E+00 0.1030226E-01 -0.7755317E-02 0.2546944E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 80 1 13 2.389915 2.390677 30
2 162 1 24 2.032718 2.033168 24
3 142 1 26 1.839628 1.840327 22
4 81 1 33 2.035251 2.035924 27
5 172 1 39 1.871786 1.872332 24
6 163 1 41 1.746516 1.746542 22
7 87 2 13 1.664560 1.664573 24
8 123 2 14 1.646517 1.646629 21
9 164 2 15 1.666347 1.666356 22
10 124 2 16 1.666612 1.666620 23
11 148 3 15 2.339457 2.340198 27
12 143 3 23 1.989789 1.990322 23
13 144 3 25 1.871622 1.872288 23
14 150 3 34 2.012854 2.013622 25
15 151 3 40 1.907318 1.907970 23
16 145 3 43 1.747694 1.747728 22
17 118 4 16 2.365077 2.365774 27
18 177 4 22 1.935832 1.936433 25
19 152 4 27 1.836463 1.836911 22
20 140 4 35 2.130769 2.131338 25
21 168 4 38 1.896861 1.897537 23
22 147 4 44 1.752503 1.752539 25
23 130 5 13 2.331192 2.331890 27
24 158 5 18 1.885607 1.886152 25
25 131 5 28 1.762488 1.762646 23
26 133 5 29 2.184462 2.185235 27
27 132 5 39 2.086155 2.086774 25
28 136 5 45 1.757139 1.757187 23
29 100 6 15 2.493053 2.493697 29
30 106 6 20 1.864090 1.864667 24
31 103 6 27 2.095997 2.096517 27
32 107 6 31 1.809965 1.810280 24
33 102 6 40 2.020910 2.021567 26
34 137 6 46 1.747916 1.747937 24
35 138 7 16 2.379645 2.380344 27
36 113 7 19 1.788184 1.788621 22
37 122 7 25 2.039971 2.040365 24
38 175 7 32 1.908628 1.909214 24
39 171 7 38 2.073149 2.073821 25
40 166 7 47 1.754493 1.754515 21
41 160 8 14 2.315571 2.316478 27
42 57 8 17 1.879521 1.880325 23
43 62 8 26 2.097793 2.098305 27
44 55 8 30 1.876767 1.877310 23
45 61 8 37 1.967479 1.968875 23
46 167 8 48 1.747851 1.747880 21
47 82 9 14 2.213787 2.214863 28
48 110 9 19 2.314712 2.314968 27
49 116 9 23 1.901104 1.901666 23
50 139 9 30 2.056283 2.056905 25
51 161 9 36 1.746661 1.746683 22
52 159 9 49 1.765248 1.765353 23
53 117 10 16 2.399709 2.400407 27
54 176 10 17 2.054618 2.055213 25
55 115 10 24 1.865171 1.865857 23
56 108 10 32 2.018749 2.019437 25
57 119 10 35 1.852432 1.852931 23
58 170 10 50 1.747023 1.747057 22
59 89 11 13 2.481700 2.482333 31
60 155 11 20 2.049629 2.050137 24
61 95 11 22 1.968928 1.969753 25
62 173 11 29 1.845992 1.846546 22
63 153 11 33 1.891982 1.892498 23
64 169 11 51 1.746611 1.746644 23
65 94 12 15 2.392784 2.393691 28
66 154 12 18 1.999216 1.999898 25
67 165 12 21 1.740119 1.740145 21
68 105 12 31 2.274985 2.275514 27
69 156 12 34 1.919892 1.920522 24
70 174 12 42 1.758888 1.758929 23
71 64 21 28 3.025992 3.036142 33
72 84 21 36 3.027634 3.031061 33
73 70 22 24 3.193606 3.201144 35
74 92 25 27 3.208377 3.213947 35
75 79 28 52 1.818507 1.822300 27
76 67 37 52 0.996277 0.996392 22

Timing

Factor
Cpu 45326.12
System 391.20
Elapsed 46451.52


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