GENERAL INFO

Title: /AsMo As01Mo09O31-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115267
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMo9O31
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 0.32
System 0.02
Elapsed 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.63
System 0.02
Elapsed 0.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.66
System 0.04
Elapsed 0.73

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 -258.5947 eV
Kinetic Energy 324.2007 eV
Coulomb (Steric+OrbInt) Energy -145.5169 eV
XC Energy -252.6440 eV
Solvation -5.6900 eV
Total Bonding Energy -338.2449 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000071827
Orthogonalized Fragments: 0.00034030604289
SCF: 0.00014461304288

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
-12.59724743 -7.17411696 -0.69538698 14.51351646

Quadrupole moment

XX YY ZZ XY XZ YZ
12.58196546 19.42337489 -10.23009803 -10.05521793 6.62336868 -2.52674753

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.067584 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.695 39.666 195.714 283.075
Internal Energy (kcal.mol-1): 0.889 0.889 101.711 103.489
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 174.075 180.036
G (kJ.mol-1 // kcal.mol-1) -32553.3 // -7780.4

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.423593 -2.378781 2.895134
Mo -0.152399 2.099339 -2.650887
Mo 0.039376 2.406000 2.740902
Mo 2.139598 -2.655600 -0.114750
Mo 2.418944 2.850739 -0.058350
Mo -2.418205 2.782939 0.387233
Mo -2.519687 0.036202 2.449688
Mo 2.864934 -0.071085 2.370929
Mo 2.842277 0.386776 -2.361582
O 3.526654 -3.685441 -0.170534
O 3.611358 4.039311 0.296770
O -3.595643 3.955380 -0.057064
O 1.015800 -0.983032 0.932969
O -0.971474 -1.034047 -1.131116
O 0.938084 1.056264 -0.970110
O -0.937014 0.938445 1.002587
O -3.117240 -1.043068 0.963527
O 2.608650 -1.193679 -1.371676
O 4.066752 0.282964 3.555723
O 3.031286 1.289097 1.147803
O 0.253898 3.539060 4.011726
O 1.238715 1.103111 3.096593
O -1.174563 0.996459 -3.488624
O -1.146097 -1.305999 2.820759
O -1.417138 2.565227 -1.208879
O -0.164658 3.514038 -3.642903
O 1.132634 3.126406 1.327202
O 1.000106 -3.443339 -1.139226
O 3.491710 -1.486616 1.483034
O 4.064683 -0.037214 -3.493773
O 3.598967 1.704109 -1.362377
O -3.405534 1.559039 1.383952
O 1.750178 -1.399084 3.620400
O 1.562201 1.224888 -3.406826
O -1.547044 1.432983 3.378128
O -3.744269 -0.282293 3.597480
O -1.425869 3.572629 1.667995
O 1.252976 -3.404159 1.590621
O 1.519730 3.507312 -1.440245
O 0.028738 -3.534338 4.103096
As -0.088117 -0.097985 -0.115647
H -3.938294 -1.533648 1.186954

Total CPs

Type CP Number
3,-3 42
3,+1 20
3,-1 59
3,+3 2

CP type: (3,-3) Atom

CP # x y z rho
1 0.423593 -2.378781 2.895134 0.1240650E+06
2 -0.152399 2.099339 -2.650887 0.1240645E+06
3 0.039376 2.406000 2.740902 0.1240648E+06
4 2.139598 -2.655600 -0.114750 0.1240644E+06
5 2.418944 2.850739 -0.058350 0.1240646E+06
6 -2.418205 2.782939 0.387233 0.1240650E+06
7 -2.519687 0.036202 2.449688 0.1240647E+06
8 2.864934 -0.071085 2.370929 0.1240646E+06
9 2.842277 0.386776 -2.361582 0.1240650E+06
10 3.526654 -3.685441 -0.170534 0.3195126E+03
11 3.611358 4.039311 0.296770 0.3195276E+03
12 -3.595643 3.955380 -0.057064 0.3195297E+03
13 1.015800 -0.983032 0.932969 0.3190402E+03
14 -0.971474 -1.034047 -1.131116 0.3193853E+03
15 0.938084 1.056264 -0.970110 0.3190402E+03
16 -0.937014 0.938445 1.002587 0.3190061E+03
17 -3.117240 -1.043068 0.963527 0.3188970E+03
18 2.608650 -1.193679 -1.371676 0.3189095E+03
19 4.066752 0.282964 3.555723 0.3195050E+03
20 3.031286 1.289097 1.147803 0.3190446E+03
21 0.253898 3.539060 4.011726 0.3195562E+03
22 1.238715 1.103111 3.096593 0.3191490E+03
23 -1.174563 0.996459 -3.488624 0.3195488E+03
24 -1.146097 -1.305999 2.820759 0.3189360E+03
25 -1.417138 2.565227 -1.208879 0.3189090E+03
26 -0.164658 3.514038 -3.642903 0.3195112E+03
27 1.132634 3.126406 1.327202 0.3189926E+03
28 1.000106 -3.443339 -1.139226 0.3195501E+03
29 3.491710 -1.486616 1.483034 0.3193054E+03
30 4.064683 -0.037214 -3.493773 0.3195353E+03
31 3.598967 1.704109 -1.362377 0.3191732E+03
32 -3.405534 1.559039 1.383952 0.3191417E+03
33 1.750178 -1.399084 3.620400 0.3192159E+03
34 1.562201 1.224888 -3.406826 0.3191218E+03
35 -1.547044 1.432983 3.378128 0.3191354E+03
36 -3.744269 -0.282293 3.597480 0.3196048E+03
37 -1.425869 3.572629 1.667995 0.3192295E+03
38 1.252976 -3.404159 1.590621 0.3191190E+03
39 1.519730 3.507312 -1.440245 0.3193657E+03
40 0.028738 -3.534338 4.103096 0.3195453E+03
41 -0.088117 -0.097985 -0.115647 0.4276109E+05
42 -3.938294 -1.533648 1.186954 0.4570563E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
43 -2.151137 1.230593 1.212285 0.2793641E-01 0.1128254E+00 0.1893575E-01 0.1570931E+01 -0.1359776E+02 0.2618928E-01 -0.2417220E-01 0.2017079E-02
46 -0.723611 0.366870 -2.003978 0.7407705E-02 0.2515466E-01 0.7547817E-03 0.7711419E+00 -0.2757143E+01 0.5000685E-02 -0.3712705E-02 0.1287979E-02
47 -1.014900 2.210124 1.485848 0.2079642E-01 0.7430728E-01 0.6503997E-02 0.1458465E+01 -0.2324383E+01 0.1690015E-01 -0.1522349E-01 0.1676665E-02
48 1.704919 0.556003 0.477682 0.6909732E-02 0.2724732E-01 0.5575921E-03 0.6339544E+00 -0.1382597E+01 0.5260951E-02 -0.3710073E-02 0.1550878E-02
49 -0.677795 1.417947 -0.573134 0.1159654E-01 0.4557834E-01 0.1787458E-02 0.8982598E+00 -0.1528816E+01 0.9302273E-02 -0.7209961E-02 0.2092312E-02
51 0.573418 0.446633 1.729973 0.7007325E-02 0.2768329E-01 0.5695535E-03 0.6387279E+00 -0.1371987E+01 0.5350636E-02 -0.3780449E-02 0.1570187E-02
52 -1.777498 -0.592097 0.406465 0.7341144E-02 0.2995554E-01 0.8872719E-03 0.6378848E+00 -0.1818643E+01 0.5788765E-02 -0.4088644E-02 0.1700121E-02
59 0.399279 -1.941245 -0.745714 0.7225568E-02 0.2503897E-01 0.7147407E-03 0.7432188E+00 -0.2408386E+01 0.4948555E-02 -0.3637367E-02 0.1311188E-02
61 -0.071003 0.037307 2.842007 0.4414850E-02 0.1797503E-01 0.3412794E-03 0.4554807E+00 -0.2271694E+01 0.3336976E-02 -0.2180193E-02 0.1156783E-02
63 -0.498469 -0.616248 1.574163 0.9308902E-02 0.3694760E-01 0.1099235E-02 0.7682885E+00 -0.1452772E+01 0.7340701E-02 -0.5444501E-02 0.1896199E-02
64 1.422528 -0.542862 -0.698269 0.1123955E-01 0.4325933E-01 0.1705014E-02 0.8983551E+00 -0.1627731E+01 0.8829148E-02 -0.6843464E-02 0.1985684E-02
65 -0.937555 1.396514 2.182319 0.2854618E-01 0.1124205E+00 0.1532856E-01 0.1634360E+01 -0.2459615E+01 0.2639239E-01 -0.2467967E-01 0.1712724E-02
66 1.438055 1.011247 -2.121285 0.3016731E-01 0.1215985E+00 0.2025407E-01 0.1656708E+01 -0.4181645E+01 0.2866031E-01 -0.2692098E-01 0.1739327E-02
68 2.212336 1.534630 -1.023991 0.2073685E-01 0.7448934E-01 0.6594026E-02 0.1447961E+01 -0.2377985E+01 0.1690896E-01 -0.1519558E-01 0.1713375E-02
73 1.783155 1.811782 1.831734 0.1121169E-01 0.5423882E-01 0.2013606E-02 0.7135449E+00 -0.1286256E+01 0.1065238E-01 -0.7745054E-02 0.2907325E-02
79 0.906657 2.293239 -1.541644 0.2270272E-01 0.8404288E-01 0.7378388E-02 0.1492481E+01 -0.1855362E+01 0.1923350E-01 -0.1745627E-01 0.1777224E-02
81 0.985293 -2.109637 1.493861 0.2938375E-01 0.1176759E+00 0.1829811E-01 0.1638467E+01 -0.3422420E+01 0.2764631E-01 -0.2587366E-01 0.1772654E-02
83 1.528271 -1.054677 2.215506 0.1936264E-01 0.6775507E-01 0.5329185E-02 0.1419970E+01 -0.2259923E+01 0.1530127E-01 -0.1366377E-01 0.1637499E-02
93 0.517856 1.770315 0.549976 0.6729388E-02 0.2623912E-01 0.5061825E-03 0.6299263E+00 -0.1361700E+01 0.5061884E-02 -0.3563987E-02 0.1497897E-02
111 2.248920 -1.493965 0.944254 0.2383302E-01 0.8920411E-01 0.9185069E-02 0.1524732E+01 -0.2174245E+01 0.2053453E-01 -0.1876804E-01 0.1766495E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -3.175461 -0.132501 3.063850 0.2445585E+00 0.9147334E+00 0.3310473E+01 0.7204820E+01 0.1200463E-02 0.4270593E+00 -0.6254353E+00 -0.1983760E+00
45 -1.991594 0.777242 2.919316 0.1365625E+00 0.5435519E+00 0.9818472E+00 0.4591181E+01 0.6484133E-01 0.1945730E+00 -0.2532581E+00 -0.5868506E-01
50 -1.653413 1.822033 0.678725 0.4083454E-01 0.1642615E+00 0.6336597E-01 0.2031375E+01 0.4659803E-01 0.4128012E-01 -0.4149486E-01 -0.2147388E-03
54 -0.698725 1.508212 -3.099982 0.2370645E+00 0.8631035E+00 0.3019479E+01 0.7249829E+01 0.1826464E-01 0.4045736E+00 -0.5933714E+00 -0.1887977E+00
55 -0.445960 1.644583 1.837896 0.3805609E-01 0.1484328E+00 0.5208681E-01 0.1998897E+01 0.6321271E-01 0.3710137E-01 -0.3709455E-01 0.6824813E-05
56 -0.731274 2.990438 2.165092 0.7847813E-01 0.3114890E+00 0.2870175E+00 0.3182376E+01 0.1305111E-01 0.9321797E-01 -0.1085637E+00 -0.1534572E-01
57 -0.909689 0.170722 -2.167253 0.7544415E-02 0.2714425E-01 0.1216262E-02 0.7367349E+00 0.1445248E+01 0.5357297E-02 -0.3928531E-02 0.1428766E-02
58 -0.800021 1.888629 3.054267 0.1279804E+00 0.4858380E+00 0.8185650E+00 0.4609927E+01 0.3216371E-01 0.1742929E+00 -0.2271263E+00 -0.5283340E-01
62 0.442399 -0.523201 0.387626 0.1613492E+00 0.3922061E+00 0.8825038E+00 0.8401884E+01 0.1660563E-01 0.2026706E+00 -0.3072897E+00 -0.1046191E+00
67 1.851813 0.707003 -1.643938 0.4044751E-01 0.1626189E+00 0.6143366E-01 0.2019584E+01 0.6597333E-01 0.4078742E-01 -0.4092011E-01 -0.1326942E-03
69 0.752037 1.636222 -3.019850 0.9888161E-01 0.3759539E+00 0.4667403E+00 0.3875590E+01 0.3063409E-01 0.1233691E+00 -0.1527497E+00 -0.2938064E-01
70 1.649335 1.921750 -0.514841 0.3565882E-01 0.1426498E+00 0.4565454E-01 0.1866180E+01 0.1215021E+00 0.3486706E-01 -0.3407167E-01 0.7953912E-03
71 2.009085 0.540938 2.739958 0.8130528E-01 0.3398167E+00 0.3307556E+00 0.3094328E+01 0.2861186E-01 0.1004488E+00 -0.1159434E+00 -0.1549462E-01
72 2.152684 0.832206 -2.901742 0.1693053E+00 0.6315204E+00 0.1485251E+01 0.5653840E+01 0.6037472E-01 0.2540249E+00 -0.3501696E+00 -0.9614477E-01
74 1.528960 -3.077457 -0.661885 0.2358727E+00 0.8727674E+00 0.3019683E+01 0.7109583E+01 0.1755758E-01 0.4040034E+00 -0.5898149E+00 -0.1858115E+00
75 1.907304 -0.528503 1.625970 0.3462365E-01 0.1371731E+00 0.4225620E-01 0.1847703E+01 0.1126954E+00 0.3342282E-01 -0.3255236E-01 0.8704593E-03
76 -3.753255 -1.421238 1.141007 0.3320197E+00 -0.1735218E+01 0.6205166E+01 -0.6322162E+01 0.3210000E-02 0.1678940E+00 -0.7695924E+00 -0.6016984E+00
77 -3.048494 3.409423 0.148845 0.2376783E+00 0.8616827E+00 0.3010809E+01 0.7293145E+01 0.3266161E-02 0.4054629E+00 -0.5955050E+00 -0.1900422E+00
78 -2.007699 -0.989449 0.015429 0.8465849E-02 0.3425472E-01 0.2090877E-02 0.7074194E+00 0.3691491E+00 0.6718805E-02 -0.4873931E-02 0.1844874E-02
80 -0.155161 2.858646 -3.180916 0.2337525E+00 0.8417987E+00 0.2902643E+01 0.7261036E+01 0.2940932E-01 0.3949802E+00 -0.5795108E+00 -0.1845305E+00
82 1.132183 -1.853236 3.270074 0.1924582E+00 0.7064967E+00 0.1943158E+01 0.6257446E+01 0.5591975E-01 0.3019522E+00 -0.4272801E+00 -0.1253280E+00
84 0.702638 -1.660360 1.873534 0.3762203E-01 0.1505532E+00 0.5142559E-01 0.1933422E+01 0.9251819E-01 0.3722066E-01 -0.3680302E-01 0.4176447E-03
85 2.729826 2.025844 0.573441 0.9587828E-01 0.4083894E+00 0.4838903E+00 0.3389006E+01 0.2539757E-01 0.1257330E+00 -0.1493686E+00 -0.2363565E-01
86 3.014866 2.234097 -0.740128 0.9058188E-01 0.3530257E+00 0.3913843E+00 0.3566227E+01 0.1769248E-01 0.1112947E+00 -0.1343330E+00 -0.2303827E-01
87 -2.851406 -0.534471 1.676525 0.1418148E+00 0.5356302E+00 0.1030966E+01 0.4961550E+01 0.1460564E+00 0.2000032E+00 -0.2660988E+00 -0.6609564E-01
88 -0.497057 0.400343 0.420829 0.1670976E+00 0.4192183E+00 0.9863612E+00 0.8332777E+01 0.5711316E-02 0.2154219E+00 -0.3260392E+00 -0.1106173E+00
89 -1.884246 2.660472 -0.452885 0.1450354E+00 0.6121852E+00 0.1169265E+01 0.4506646E+01 0.2189749E-01 0.2169851E+00 -0.2809240E+00 -0.6393883E-01
90 0.179638 -2.119554 -0.978120 0.7442094E-02 0.2725133E-01 0.1248006E-02 0.7173273E+00 0.1120777E+01 0.5356393E-02 -0.3899954E-02 0.1456439E-02
91 -0.402555 -1.807409 2.847297 0.1426069E+00 0.6038273E+00 0.1133439E+01 0.4442233E+01 0.1853906E-01 0.2124021E+00 -0.2738474E+00 -0.6144528E-01
92 0.405371 0.454872 -0.526025 0.1600993E+00 0.3883094E+00 0.8665471E+00 0.8376917E+01 0.9926042E-02 0.2002531E+00 -0.3034288E+00 -0.1031757E+00
94 0.390155 1.550203 -1.774080 0.6496634E-01 0.2411163E+00 0.1723294E+00 0.3000549E+01 0.2134431E-01 0.7033109E-01 -0.8038311E-01 -0.1005202E-01
95 2.936260 0.652726 1.720915 0.1704705E+00 0.6984886E+00 0.1626343E+01 0.5170541E+01 0.2121711E-01 0.2668966E+00 -0.3591711E+00 -0.9227446E-01
96 3.231564 1.090058 -1.825545 0.1841508E+00 0.6820042E+00 0.1775603E+01 0.6022577E+01 0.5903478E-01 0.2848100E+00 -0.3991189E+00 -0.1143089E+00
97 -2.959476 0.839726 1.882141 0.1023544E+00 0.3780511E+00 0.4863030E+00 0.4082321E+01 0.1067715E-01 0.1273138E+00 -0.1601148E+00 -0.3280099E-01
98 -0.810308 2.336853 -1.883433 0.1191258E+00 0.5033393E+00 0.7738659E+00 0.3948470E+01 0.2343319E-01 0.1666991E+00 -0.2075633E+00 -0.4086423E-01
99 0.682375 1.713060 2.912425 0.1852623E+00 0.7603539E+00 0.1947384E+01 0.5456438E+01 0.3624347E-01 0.2995933E+00 -0.4090981E+00 -0.1095048E+00
100 2.823746 -2.033734 0.716665 0.4497221E-01 0.1764956E+00 0.8046981E-01 0.2220511E+01 0.4835575E-01 0.4574554E-01 -0.4736717E-01 -0.1621633E-02
101 3.507882 0.117365 3.005606 0.2355876E+00 0.8393796E+00 0.2914115E+01 0.7377491E+01 0.6675384E-02 0.3979181E+00 -0.5859913E+00 -0.1880732E+00
102 -2.926796 2.124554 0.918101 0.1653620E+00 0.6247581E+00 0.1423386E+01 0.5494913E+01 0.6201592E-01 0.2471676E+00 -0.3381457E+00 -0.9097812E-01
103 -0.520020 -0.555078 -0.610775 0.2111326E+00 0.6140383E+00 0.1781867E+01 0.8401238E+01 0.2653973E-02 0.3172848E+00 -0.4810600E+00 -0.1637752E+00
104 0.716125 2.810458 -2.012214 0.3557397E-01 0.1367804E+00 0.4579568E-01 0.1938548E+01 0.1032833E+00 0.3384487E-01 -0.3349464E-01 0.3502234E-03
105 0.615229 2.772993 1.987084 0.1359574E+00 0.5649481E+00 0.1014567E+01 0.4384726E+01 0.8053931E-02 0.1973723E+00 -0.2535076E+00 -0.5613528E-01
106 0.152848 3.012986 3.421247 0.2406482E+00 0.8600782E+00 0.3064611E+01 0.7459558E+01 0.3723437E-02 0.4106715E+00 -0.6063234E+00 -0.1956519E+00
107 3.185605 -0.829287 1.893429 0.2029093E+00 0.7381630E+00 0.2152314E+01 0.6540800E+01 0.5161462E-01 0.3242012E+00 -0.4638616E+00 -0.1396604E+00
108 0.864244 -2.907352 2.191883 0.1681676E+00 0.6325656E+00 0.1472392E+01 0.5581419E+01 0.6002874E-01 0.2525365E+00 -0.3469316E+00 -0.9439510E-01
109 1.670761 -3.021017 0.785272 0.1000770E+00 0.3796116E+00 0.4791055E+00 0.3915896E+01 0.2850685E-01 0.1252069E+00 -0.1555109E+00 -0.3030401E-01
110 1.550161 -1.782531 0.405161 0.6289338E-01 0.2367616E+00 0.1631475E+00 0.2894966E+01 0.2307190E-01 0.6801929E-01 -0.7684819E-01 -0.8828900E-02
112 2.263933 -0.764925 3.002678 0.8222601E-01 0.3270458E+00 0.3215343E+00 0.3276071E+01 0.2507767E-01 0.9915035E-01 -0.1165392E+00 -0.1738890E-01
113 2.883829 -3.205729 -0.140838 0.2332792E+00 0.8474075E+00 0.2907912E+01 0.7188654E+01 0.2850977E-01 0.3950562E+00 -0.5782606E+00 -0.1832044E+00
114 -1.885262 3.193933 1.070352 0.1921345E+00 0.7068381E+00 0.1939641E+01 0.6236902E+01 0.5096310E-01 0.3014930E+00 -0.4262766E+00 -0.1247835E+00
115 0.211755 -2.997655 3.540966 0.2391534E+00 0.8619480E+00 0.3037819E+01 0.7366473E+01 0.1936248E-02 0.4082212E+00 -0.6009554E+00 -0.1927342E+00
116 1.738209 2.976126 0.676545 0.1407684E+00 0.5825711E+00 0.1091579E+01 0.4505808E+01 0.1891200E-01 0.2064682E+00 -0.2672937E+00 -0.6082547E-01
117 1.934527 3.187756 -0.798678 0.2079647E+00 0.7701122E+00 0.2300475E+01 0.6531937E+01 0.6035070E-01 0.3379489E+00 -0.4833697E+00 -0.1454208E+00
118 2.712440 -0.446074 -1.833425 0.1511760E+00 0.6373371E+00 0.1277843E+01 0.4638550E+01 0.2000744E-01 0.2294028E+00 -0.2994714E+00 -0.7006857E-01
119 -1.696599 0.476343 1.688377 0.5445454E-01 0.2166538E+00 0.1244111E+00 0.2488305E+01 0.1621260E-01 0.5857150E-01 -0.6297955E-01 -0.4408050E-02
120 -1.789400 -0.667061 2.635260 0.1251650E+00 0.5260111E+00 0.8562469E+00 0.4102890E+01 0.2458157E-01 0.1775921E+00 -0.2236814E+00 -0.4608931E-01
121 2.379756 -1.879268 -0.768733 0.1156997E+00 0.4907282E+00 0.7318976E+00 0.3857675E+01 0.2464403E-01 0.1606659E+00 -0.1986498E+00 -0.3798389E-01
122 3.495657 0.159525 -2.967673 0.2380957E+00 0.8628830E+00 0.3019872E+01 0.7304333E+01 0.3767118E-02 0.4064299E+00 -0.5971390E+00 -0.1907091E+00
123 3.057711 3.486708 0.130480 0.2377709E+00 0.8483577E+00 0.2980638E+01 0.7412511E+01 0.1295833E-01 0.4034121E+00 -0.5947349E+00 -0.1913227E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 1.106784 1.116089 1.096320 0.3861109E-02 0.1509364E-01 0.8374623E-04 0.4338497E+00 -0.2875723E+00 0.2788456E-02 -0.1803501E-02 0.9849547E-03
60 0.073631 -0.043221 2.387900 0.4129181E-02 0.1679045E-01 0.1460892E-03 0.4361716E+00 -0.1877769E+00 0.3103555E-02 -0.2009497E-02 0.1094058E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 84 1 13 2.479701 2.481528 29
2 91 1 24 1.902714 1.902950 29
3 82 1 33 1.801568 1.801925 28
4 108 1 39 1.855001 1.855601 24
5 115 1 41 1.717671 1.717694 21
6 113 2 5 1.728470 1.728530 23
7 94 3 15 2.258798 2.259965 27
8 54 3 23 1.721327 1.721370 23
9 98 3 25 1.973829 1.974167 24
10 80 3 26 1.727894 1.727961 26
11 69 3 34 2.067840 2.068847 27
12 104 3 40 2.498811 2.499398 29
13 55 4 16 2.475640 2.477192 29
14 106 4 21 1.716054 1.716061 20
15 99 4 22 1.806225 1.806766 24
16 105 4 27 1.926849 1.927284 25
17 58 4 35 1.967117 1.967868 27
18 56 4 38 2.158494 2.159699 27
19 110 5 13 2.271150 2.272403 27
20 121 5 18 1.984209 1.984483 23
21 74 5 28 1.722941 1.722976 24
22 100 5 29 2.397425 2.398155 27
23 109 5 39 2.062699 2.063679 25
24 123 6 8 1.720658 1.720685 23
25 70 6 15 2.498878 2.500174 29
26 85 6 20 2.066034 2.066533 28
27 116 6 27 1.910586 1.911167 23
28 86 6 31 2.099452 2.100393 25
29 117 6 40 1.774628 1.774961 22
30 77 7 9 1.719994 1.720020 21
31 50 7 16 2.444329 2.445985 27
32 89 7 25 1.896604 1.896821 23
33 102 7 32 1.861774 1.862336 23
34 114 7 38 1.802412 1.802730 23
35 119 10 16 2.326585 2.328172 27
36 87 10 17 1.931468 1.932226 24
37 120 10 24 1.956003 1.956273 25
38 97 10 32 2.059016 2.059909 25
39 45 10 35 1.938822 1.939755 23
40 44 10 37 1.708352 1.708370 21
41 75 11 13 2.513697 2.514959 29
42 101 11 19 1.724371 1.724393 21
43 95 11 20 1.836792 1.837210 23
44 71 11 22 2.133052 2.133638 25
45 107 11 29 1.784638 1.784969 21
46 112 11 33 2.137156 2.138221 26
47 67 12 15 2.451603 2.453089 27
48 118 12 18 1.879451 1.879609 23
49 122 12 30 1.719273 1.719301 22
50 96 12 31 1.818339 1.818675 23
51 72 12 34 1.852987 1.853525 24
52 62 13 36 1.761117 1.761141 24
53 78 14 17 2.998654 3.012617 33
54 57 14 23 3.118019 3.185992 35
55 90 14 28 3.113178 3.167777 35
56 103 14 36 1.639423 1.639453 21
57 92 15 36 1.765074 1.765092 24
58 88 16 36 1.745068 1.745120 22
59 76 17 42 0.982201 0.982468 19

Timing

Factor
Cpu 17621.57
System 1198.15
Elapsed 19294.32


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