GENERAL INFO

Title: /AsMo As01Mo09O34-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115274
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsMo9O34
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(S)
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 0.32
System 0.02
Elapsed 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.64
System 0.02
Elapsed 0.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.67
System 0.03
Elapsed 0.73

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.02
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -265.0799 eV
Kinetic Energy 357.1781 eV
Coulomb (Steric+OrbInt) Energy -104.5806 eV
XC Energy -310.7843 eV
Solvation -60.8893 eV
Total Bonding Energy -384.1561 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000075219
Orthogonalized Fragments: 0.00040971451083
SCF: 0.00016201738317

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
-23.92179419 1.54140469 0.00000000 23.97140308

Quadrupole moment

XX YY ZZ XY XZ YZ
65.82085421 20.74456265 0.00000000 -24.40413353 0.00000000 -41.41672068

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.590447 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.794 39.853 199.127 286.774
Internal Energy (kcal.mol-1): 0.889 0.889 114.833 116.610
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 187.404 193.366
G (kJ.mol-1 // kcal.mol-1) -36932.8 // -8827.1

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.364914 -3.068013 -1.881293
Mo -0.491167 3.116769 1.721316
Mo 3.078934 -0.710547 1.935157
Mo -0.039374 -0.111731 -3.634201
Mo 2.521396 2.528798 0.000000
Mo -0.039374 -0.111731 3.634201
Mo 0.364914 -3.068013 1.881293
Mo 3.078934 -0.710547 -1.935157
Mo -0.491167 3.116769 -1.721316
O 0.076934 0.152706 -5.368810
O 3.841569 3.683252 0.000000
O 0.076934 0.152706 5.368810
O 0.475413 -0.785740 -1.397438
O -1.939188 -0.042185 0.000000
O 0.270345 1.596215 0.000000
O 0.475413 -0.785740 1.397438
O -1.366284 -3.189317 1.639503
O 0.094074 1.701796 -2.945678
O -1.762042 -0.285982 3.338934
O 2.946398 1.375003 -1.348335
O -2.184842 2.135403 -1.600917
O 3.275833 -0.806567 0.000000
O -2.184842 2.135403 1.600917
O 0.851863 -3.221942 0.000000
O 0.094074 1.701796 2.945678
O -1.366284 -3.189317 -1.639503
O 2.946398 1.375003 1.348335
O -1.762042 -0.285982 -3.338934
O 2.137643 -0.098958 -3.399693
O -0.970587 4.382550 -2.821332
O 1.302964 3.551511 -1.346789
O 0.311379 -2.069596 3.560083
O 2.573512 -2.447955 -2.059376
O -0.964358 3.947083 0.000000
O 2.573512 -2.447955 2.059376
O 0.822441 -4.656051 2.488782
O 2.137643 -0.098958 3.399693
O 0.311379 -2.069596 -3.560083
O 1.302964 3.551511 1.346789
O 0.822441 -4.656051 -2.488782
O 4.748281 -0.700696 -2.479067
O -0.970587 4.382550 2.821332
O 4.748281 -0.700696 2.479067
As -0.250602 -0.065343 0.000000
H -2.166011 1.269657 1.087739
H -2.166011 1.269657 -1.087739

Total CPs

Type CP Number
3,-3 46
3,-1 66
3,+1 31
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.364914 -3.068013 -1.881293 0.1240649E+06
2 -0.491167 3.116769 1.721316 0.1240650E+06
3 3.078934 -0.710547 1.935157 0.1240651E+06
4 -0.039374 -0.111731 -3.634201 0.1240649E+06
5 2.521396 2.528798 0.000000 0.1240649E+06
6 -0.039374 -0.111731 3.634201 0.1240649E+06
7 0.364914 -3.068013 1.881293 0.1240649E+06
8 3.078934 -0.710547 -1.935157 0.1240651E+06
9 -0.491167 3.116769 -1.721316 0.1240650E+06
10 0.076934 0.152706 -5.368810 0.3193285E+03
11 3.841569 3.683252 0.000000 0.3193411E+03
12 0.076934 0.152706 5.368810 0.3193285E+03
13 0.475413 -0.785740 -1.397438 0.3190565E+03
14 -1.939188 -0.042185 0.000000 0.3192007E+03
15 0.270345 1.596215 0.000000 0.3190115E+03
16 0.475413 -0.785740 1.397438 0.3190565E+03
17 -1.366284 -3.189317 1.639503 0.3193826E+03
18 0.094074 1.701796 -2.945678 0.3189672E+03
19 -1.762042 -0.285982 3.338934 0.3193923E+03
20 2.946398 1.375003 -1.348335 0.3191254E+03
21 -2.184842 2.135403 -1.600917 0.3187838E+03
22 3.275833 -0.806567 0.000000 0.3189517E+03
23 -2.184842 2.135403 1.600917 0.3187838E+03
24 0.851863 -3.221942 0.000000 0.3189484E+03
25 0.094074 1.701796 2.945678 0.3189672E+03
26 -1.366284 -3.189317 -1.639503 0.3193826E+03
27 2.946398 1.375003 1.348335 0.3191254E+03
28 -1.762042 -0.285982 -3.338934 0.3193923E+03
29 2.137643 -0.098958 -3.399693 0.3191213E+03
30 -0.970587 4.382550 -2.821332 0.3193788E+03
31 1.302964 3.551511 -1.346789 0.3190936E+03
32 0.311379 -2.069596 3.560083 0.3190262E+03
33 2.573512 -2.447955 -2.059376 0.3191832E+03
34 -0.964358 3.947083 0.000000 0.3190473E+03
35 2.573512 -2.447955 2.059376 0.3191832E+03
36 0.822441 -4.656051 2.488782 0.3193232E+03
37 2.137643 -0.098958 3.399693 0.3191213E+03
38 0.311379 -2.069596 -3.560083 0.3190262E+03
39 1.302964 3.551511 1.346789 0.3190936E+03
40 0.822441 -4.656051 -2.488782 0.3193232E+03
41 4.748281 -0.700696 -2.479067 0.3193216E+03
42 -0.970587 4.382550 2.821332 0.3193788E+03
43 4.748281 -0.700696 2.479067 0.3193216E+03
44 -0.250602 -0.065343 0.000000 0.4276097E+05
45 -2.166011 1.269657 1.087739 0.4325219E+00
46 -2.166011 1.269657 -1.087739 0.4325212E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -1.920694 0.898684 -2.446527 0.8543452E-02 0.3314686E-01 0.1961651E-02 0.7422662E+00 0.1257171E+00 0.6549635E-02 -0.4812555E-02 0.1737081E-02
49 -2.060832 0.849357 -0.726710 0.4629783E-01 0.1216084E+00 0.8407994E-01 0.3382601E+01 0.3586298E-02 0.3740776E-01 -0.4441342E-01 -0.7005661E-02
50 -2.060832 0.849357 0.726710 0.4629783E-01 0.1216084E+00 0.8407994E-01 0.3382601E+01 0.3586298E-02 0.3740776E-01 -0.4441342E-01 -0.7005661E-02
52 -1.920694 0.898684 2.446527 0.8543452E-02 0.3314686E-01 0.1961651E-02 0.7422662E+00 0.1257171E+00 0.6549635E-02 -0.4812555E-02 0.1737081E-02
53 -0.192298 2.357227 -2.354541 0.1259278E+00 0.5149899E+00 0.8358600E+00 0.4233347E+01 0.1585667E-01 0.1766704E+00 -0.2245934E+00 -0.4792297E-01
57 -0.192298 2.357227 2.354541 0.1259278E+00 0.5149899E+00 0.8358600E+00 0.4233347E+01 0.1585667E-01 0.1766704E+00 -0.2245934E+00 -0.4792297E-01
61 -1.366441 2.577059 -1.636299 0.1306882E+00 0.4996509E+00 0.8576492E+00 0.4641668E+01 0.9687023E-01 0.1799090E+00 -0.2349054E+00 -0.5499632E-01
65 -1.366441 2.577059 1.636299 0.1306882E+00 0.4996509E+00 0.8576492E+00 0.4641668E+01 0.9687023E-01 0.1799090E+00 -0.2349054E+00 -0.5499632E-01
66 0.459048 3.329709 -1.509836 0.1567123E+00 0.6103278E+00 0.1290563E+01 0.5143063E+01 0.6233343E-01 0.2325111E+00 -0.3124402E+00 -0.7992912E-01
67 0.459048 3.329709 1.509836 0.1567123E+00 0.6103278E+00 0.1290563E+01 0.5143063E+01 0.6233343E-01 0.2325111E+00 -0.3124402E+00 -0.7992912E-01
69 0.000884 0.732413 0.000000 0.1692922E+00 0.4229199E+00 0.1009384E+01 0.8441441E+01 0.7949911E-02 0.2192389E+00 -0.3327477E+00 -0.1135089E+00
74 1.095274 -0.110253 -3.491985 0.7370353E-01 0.2957513E+00 0.2513303E+00 0.3018795E+01 0.1243497E-01 0.8649240E-01 -0.9904698E-01 -0.1255458E-01
78 1.095274 -0.110253 3.491985 0.7370353E-01 0.2957513E+00 0.2513303E+00 0.3018795E+01 0.1243497E-01 0.8649240E-01 -0.9904698E-01 -0.1255458E-01
82 1.371155 2.025998 -0.000000 0.4069044E-01 0.1609573E+00 0.6352036E-01 0.2060898E+01 0.1835569E-01 0.4064773E-01 -0.4105615E-01 -0.4084187E-03
83 2.564606 -0.382621 -2.701950 0.1730235E+00 0.6554811E+00 0.1568346E+01 0.5648003E+01 0.4453078E-01 0.2635035E+00 -0.3631367E+00 -0.9963321E-01
84 1.742621 -0.743908 -1.660702 0.2463070E-01 0.9664350E-01 0.1820052E-01 0.1486740E+01 0.1264178E+00 0.2209407E-01 -0.2002727E-01 0.2066802E-02
85 1.742621 -0.743908 1.660702 0.2463070E-01 0.9664350E-01 0.1820052E-01 0.1486740E+01 0.1264178E+00 0.2209407E-01 -0.2002727E-01 0.2066802E-02
86 2.564606 -0.382621 2.701950 0.1730235E+00 0.6554811E+00 0.1568346E+01 0.5648003E+01 0.4453078E-01 0.2635035E+00 -0.3631367E+00 -0.9963321E-01
89 3.969763 -0.705451 -2.225892 0.2170858E+00 0.7733402E+00 0.2441228E+01 0.6987069E+01 0.4119950E-02 0.3540309E+00 -0.5147268E+00 -0.1606959E+00
90 3.969763 -0.705451 2.225892 0.2170858E+00 0.7733402E+00 0.2441228E+01 0.6987069E+01 0.4119950E-02 0.3540309E+00 -0.5147268E+00 -0.1606959E+00
96 0.025935 0.838640 3.256152 0.1309152E+00 0.5351067E+00 0.9142416E+00 0.4346663E+01 0.8820381E-02 0.1860981E+00 -0.2384196E+00 -0.5232147E-01
97 0.207699 -0.439311 -2.470426 0.4543562E-01 0.1806514E+00 0.8240091E-01 0.2206816E+01 0.2282802E-01 0.4671957E-01 -0.4827630E-01 -0.1556729E-02
98 0.207699 -0.439311 2.470426 0.4543562E-01 0.1806514E+00 0.8240091E-01 0.2206816E+01 0.2282802E-01 0.4671957E-01 -0.4827630E-01 -0.1556729E-02
99 -0.116332 2.313035 -0.846266 0.4322358E-01 0.1721561E+00 0.7208776E-01 0.2130879E+01 0.2313503E-01 0.4397784E-01 -0.4491665E-01 -0.9388144E-03
100 -0.116332 2.313035 0.846266 0.4322358E-01 0.1721561E+00 0.7208776E-01 0.2130879E+01 0.2313503E-01 0.4397784E-01 -0.4491665E-01 -0.9388144E-03
106 1.867937 3.052797 -0.697063 0.9569921E-01 0.3761709E+00 0.4421455E+00 0.3667825E+01 0.2942017E-01 0.1201838E+00 -0.1463250E+00 -0.2614113E-01
107 1.867937 3.052797 0.697063 0.9569921E-01 0.3761709E+00 0.4421455E+00 0.3667825E+01 0.2942017E-01 0.1201838E+00 -0.1463250E+00 -0.2614113E-01
108 3.000342 0.373308 -1.615788 0.7502035E-01 0.3051480E+00 0.2655716E+00 0.3013477E+01 0.1417511E-02 0.8917285E-01 -0.1020587E+00 -0.1288585E-01
110 3.000342 0.373308 1.615788 0.7502035E-01 0.3051480E+00 0.2655716E+00 0.3013477E+01 0.1417511E-02 0.8917285E-01 -0.1020587E+00 -0.1288585E-01
111 0.096113 -0.415520 0.672221 0.1728661E+00 0.4320493E+00 0.1058013E+01 0.8555846E+01 0.9078902E-02 0.2260310E+00 -0.3440497E+00 -0.1180187E+00
113 0.024064 0.028307 4.559707 0.2151999E+00 0.7940217E+00 0.2467207E+01 0.6706837E+01 0.1546796E-01 0.3542275E+00 -0.5099496E+00 -0.1557221E+00
114 0.024064 0.028307 -4.559707 0.2151999E+00 0.7940217E+00 0.2467207E+01 0.6706837E+01 0.1546796E-01 0.3542275E+00 -0.5099496E+00 -0.1557221E+00
115 0.096113 -0.415520 -0.672221 0.1728661E+00 0.4320493E+00 0.1058013E+01 0.8555846E+01 0.9078902E-02 0.2260310E+00 -0.3440497E+00 -0.1180187E+00
116 0.025935 0.838640 -3.256152 0.1309152E+00 0.5351067E+00 0.9142416E+00 0.4346663E+01 0.8820381E-02 0.1860981E+00 -0.2384196E+00 -0.5232147E-01
120 2.798120 -1.630768 -1.996552 0.1873901E+00 0.7043439E+00 0.1853179E+01 0.6003523E+01 0.4930540E-01 0.2935800E+00 -0.4110741E+00 -0.1174940E+00
121 -0.559560 -3.130898 -1.751973 0.2185251E+00 0.8250961E+00 0.2595487E+01 0.6621311E+01 0.8081520E-02 0.3651501E+00 -0.5240262E+00 -0.1588761E+00
123 1.508139 -2.725883 -1.969500 0.5629949E-01 0.2231652E+00 0.1352014E+00 0.2553646E+01 0.1201745E-01 0.6093940E-01 -0.6608751E-01 -0.5148109E-02
124 1.508139 -2.725883 1.969500 0.5629949E-01 0.2231652E+00 0.1352014E+00 0.2553646E+01 0.1201745E-01 0.6093940E-01 -0.6608751E-01 -0.5148109E-02
125 2.798120 -1.630768 1.996552 0.1873901E+00 0.7043439E+00 0.1853179E+01 0.6003523E+01 0.4930540E-01 0.2935800E+00 -0.4110741E+00 -0.1174940E+00
126 -0.559560 -3.130898 1.751973 0.2185251E+00 0.8250961E+00 0.2595487E+01 0.6621311E+01 0.8081520E-02 0.3651501E+00 -0.5240262E+00 -0.1588761E+00
127 3.169018 -0.751170 -0.912007 0.1289130E+00 0.5434383E+00 0.9082446E+00 0.4171487E+01 0.9876107E-02 0.1850291E+00 -0.2341987E+00 -0.4916955E-01
128 3.169018 -0.751170 0.912007 0.1289130E+00 0.5434383E+00 0.9082446E+00 0.4171487E+01 0.9876107E-02 0.1850291E+00 -0.2341987E+00 -0.4916955E-01
129 -1.691116 0.014059 -1.717461 0.5135933E-02 0.1873326E-01 0.4482091E-03 0.5623828E+00 0.3366660E+01 0.3561179E-02 -0.2439043E-02 0.1122136E-02
130 -1.691116 0.014059 1.717461 0.5135933E-02 0.1873326E-01 0.4482091E-03 0.5623828E+00 0.3366660E+01 0.3561179E-02 -0.2439043E-02 0.1122136E-02
131 -0.957983 -0.206790 -3.473133 0.2161051E+00 0.8290250E+00 0.2560568E+01 0.6468751E+01 0.1587030E-01 0.3616190E+00 -0.5159818E+00 -0.1543627E+00
132 -0.957983 -0.206790 3.473133 0.2161051E+00 0.8290250E+00 0.2560568E+01 0.6468751E+01 0.1587030E-01 0.3616190E+00 -0.5159818E+00 -0.1543627E+00
133 2.739099 1.904204 -0.708676 0.1784583E+00 0.7203723E+00 0.1765223E+01 0.5411082E+01 0.3431996E-01 0.2824785E+00 -0.3848638E+00 -0.1023854E+00
134 -1.068482 -0.054141 -0.000000 0.1908767E+00 0.5006411E+00 0.1330281E+01 0.8709800E+01 0.4617607E-02 0.2651270E+00 -0.4050937E+00 -0.1399667E+00
135 0.338067 -2.523341 -2.754610 0.1323212E+00 0.4990643E+00 0.8726155E+00 0.4744304E+01 0.5163956E-01 0.1818321E+00 -0.2388981E+00 -0.5706600E-01
136 0.338067 -2.523341 2.754610 0.1323212E+00 0.4990643E+00 0.8726155E+00 0.4744304E+01 0.5163956E-01 0.1818321E+00 -0.2388981E+00 -0.5706600E-01
137 0.408434 -1.892919 -1.606785 0.5194002E-01 0.2075875E+00 0.1131766E+00 0.2400207E+01 0.2321830E-01 0.5535847E-01 -0.5882005E-01 -0.3461586E-02
138 0.408434 -1.892919 1.606785 0.5194002E-01 0.2075875E+00 0.1131766E+00 0.2400207E+01 0.2321830E-01 0.5535847E-01 -0.5882005E-01 -0.3461586E-02
140 2.739099 1.904204 0.708676 0.1784583E+00 0.7203723E+00 0.1765223E+01 0.5411082E+01 0.3431996E-01 0.2824785E+00 -0.3848638E+00 -0.1023854E+00
141 -0.747063 3.792384 -2.307525 0.2228055E+00 0.8205436E+00 0.2653027E+01 0.6876823E+01 0.2304239E-02 0.3718712E+00 -0.5386064E+00 -0.1667353E+00
142 -0.732748 3.536250 -0.805468 0.1272940E+00 0.4869883E+00 0.8052439E+00 0.4558002E+01 0.5113739E-01 0.1736519E+00 -0.2255568E+00 -0.5190487E-01
143 -0.732748 3.536250 0.805468 0.1272940E+00 0.4869883E+00 0.8052439E+00 0.4558002E+01 0.5113739E-01 0.1736519E+00 -0.2255568E+00 -0.5190487E-01
144 -0.747063 3.792384 2.307525 0.2228055E+00 0.8205436E+00 0.2653027E+01 0.6876823E+01 0.2304239E-02 0.3718712E+00 -0.5386064E+00 -0.1667353E+00
145 0.148797 -1.138801 3.573727 0.1211328E+00 0.4547160E+00 0.7160657E+00 0.4494098E+01 0.3903883E-01 0.1609334E+00 -0.2081878E+00 -0.4725442E-01
146 0.148797 -1.138801 -3.573727 0.1211328E+00 0.4547160E+00 0.7160657E+00 0.4494098E+01 0.3903883E-01 0.1609334E+00 -0.2081878E+00 -0.4725442E-01
147 3.224475 3.146331 0.000000 0.2179149E+00 0.7941451E+00 0.2509058E+01 0.6847387E+01 0.7610951E-03 0.3589333E+00 -0.5193303E+00 -0.1603970E+00
148 -2.168281 1.463402 -1.202100 0.3089829E+00 -0.1537403E+01 0.5285941E+01 -0.6329695E+01 0.2212013E-02 0.1492367E+00 -0.6828242E+00 -0.5335875E+00
149 -2.168281 1.463402 1.202100 0.3089829E+00 -0.1537403E+01 0.5285941E+01 -0.6329695E+01 0.2212013E-02 0.1492367E+00 -0.6828242E+00 -0.5335875E+00
150 0.611218 -3.914251 2.206282 0.2139963E+00 0.7944179E+00 0.2446986E+01 0.6641117E+01 0.1699736E-01 0.3522289E+00 -0.5058533E+00 -0.1536244E+00
151 0.611218 -3.914251 -2.206282 0.2139963E+00 0.7944179E+00 0.2446986E+01 0.6641117E+01 0.1699736E-01 0.3522289E+00 -0.5058533E+00 -0.1536244E+00
152 0.612154 -3.135331 0.885868 0.1292669E+00 0.5260939E+00 0.8865633E+00 0.4328748E+01 0.3988645E-02 0.1825710E+00 -0.2336185E+00 -0.5104751E-01
153 0.612154 -3.135331 -0.885868 0.1292669E+00 0.5260939E+00 0.8865633E+00 0.4328748E+01 0.3988645E-02 0.1825710E+00 -0.2336185E+00 -0.5104751E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -1.737176 0.102637 -1.733327 0.5132819E-02 0.1875067E-01 0.4164347E-03 0.5612931E+00 -0.4707363E+01 0.3563637E-02 -0.2439607E-02 0.1124030E-02
51 -1.737176 0.102637 1.733327 0.5132819E-02 0.1875067E-01 0.4164347E-03 0.5612931E+00 -0.4707363E+01 0.3563637E-02 -0.2439607E-02 0.1124030E-02
59 -0.354498 2.739177 -0.000000 0.2484283E-01 0.9518173E-01 0.1295018E-01 0.1531303E+01 -0.5712596E+01 0.2193663E-01 -0.2007782E-01 0.1858806E-02
62 0.550192 3.467841 0.000000 0.1197951E-01 0.5599133E-01 0.1866841E-02 0.7718934E+00 -0.1162439E+01 0.1113269E-01 -0.8267555E-02 0.2865138E-02
63 -1.112028 1.383072 -0.708668 0.1195830E-01 0.4765177E-01 0.2047331E-02 0.9043083E+00 -0.1611622E+01 0.9737458E-02 -0.7561972E-02 0.2175486E-02
64 -1.112028 1.383072 0.708668 0.1195830E-01 0.4765177E-01 0.2047331E-02 0.9043083E+00 -0.1611622E+01 0.9737458E-02 -0.7561972E-02 0.2175486E-02
68 0.091978 0.880330 -1.565841 0.8397390E-02 0.3258100E-01 0.8364442E-03 0.7337633E+00 -0.1430132E+01 0.6426281E-02 -0.4707312E-02 0.1718969E-02
70 0.091978 0.880330 1.565841 0.8397390E-02 0.3258100E-01 0.8364442E-03 0.7337633E+00 -0.1430132E+01 0.6426281E-02 -0.4707312E-02 0.1718969E-02
71 1.480685 -1.628068 -1.720108 0.1926919E-01 0.7332643E-01 0.7637529E-02 0.1301543E+01 -0.6559147E+01 0.1619763E-01 -0.1406366E-01 0.2133974E-02
72 1.480685 -1.628068 1.720108 0.1926919E-01 0.7332643E-01 0.7637529E-02 0.1301543E+01 -0.6559147E+01 0.1619763E-01 -0.1406366E-01 0.2133974E-02
73 1.468566 -0.502659 -2.226282 0.2088623E-01 0.7968288E-01 0.9028805E-02 0.1369877E+01 -0.6370369E+01 0.1782864E-01 -0.1573655E-01 0.2092083E-02
75 1.475404 0.598095 -0.946017 0.5662907E-02 0.2162496E-01 0.3597190E-03 0.5733110E+00 -0.1401370E+01 0.4120735E-02 -0.2835232E-02 0.1285504E-02
76 1.604403 -0.653239 0.000000 0.6108797E-02 0.2320179E-01 0.4402437E-03 0.6062958E+00 -0.1471184E+01 0.4453096E-02 -0.3105744E-02 0.1347351E-02
77 1.475404 0.598095 0.946017 0.5662907E-02 0.2162496E-01 0.3597190E-03 0.5733110E+00 -0.1401370E+01 0.4120735E-02 -0.2835232E-02 0.1285504E-02
79 1.468566 -0.502659 2.226282 0.2088623E-01 0.7968288E-01 0.9028805E-02 0.1369877E+01 -0.6370369E+01 0.1782864E-01 -0.1573655E-01 0.2092083E-02
80 1.560715 1.327130 -2.251870 0.5008050E-02 0.2008448E-01 0.4480897E-03 0.5029603E+00 -0.2428103E+01 0.3768316E-02 -0.2515514E-02 0.1252802E-02
81 1.560715 1.327130 2.251870 0.5008050E-02 0.2008448E-01 0.4480897E-03 0.5029603E+00 -0.2428103E+01 0.3768316E-02 -0.2515514E-02 0.1252802E-02
88 -1.484045 -0.086459 -1.701600 0.5107788E-02 0.1885277E-01 0.4006627E-03 0.5537232E+00 -0.2890167E+01 0.3577096E-02 -0.2440999E-02 0.1136097E-02
91 -1.484045 -0.086459 1.701600 0.5107788E-02 0.1885277E-01 0.4006627E-03 0.5537232E+00 -0.2890167E+01 0.3577096E-02 -0.2440999E-02 0.1136097E-02
92 -1.475217 1.078562 -2.547425 0.7555073E-02 0.3326593E-01 0.9431215E-03 0.6025753E+00 -0.1521246E+01 0.6379539E-02 -0.4442596E-02 0.1936943E-02
93 -1.475217 1.078562 2.547425 0.7555073E-02 0.3326593E-01 0.9431215E-03 0.6025753E+00 -0.1521246E+01 0.6379539E-02 -0.4442596E-02 0.1936943E-02
95 -1.851681 2.354397 -0.000000 0.6473623E-02 0.2751350E-01 0.6315714E-03 0.5631787E+00 -0.1446610E+01 0.5231210E-02 -0.3584044E-02 0.1647166E-02
101 1.562934 -1.509230 -2.881489 0.1123152E-01 0.5041864E-01 0.1656951E-02 0.7698739E+00 -0.1238882E+01 0.1002044E-01 -0.7436219E-02 0.2584220E-02
104 1.562934 -1.509230 2.881489 0.1123152E-01 0.5041864E-01 0.1656951E-02 0.7698739E+00 -0.1238882E+01 0.1002044E-01 -0.7436219E-02 0.2584220E-02
105 0.446731 -1.720121 -0.000000 0.9761810E-02 0.3948137E-01 0.1249421E-02 0.7782246E+00 -0.1451048E+01 0.7860451E-02 -0.5850561E-02 0.2009890E-02
109 3.025183 0.641421 0.000000 0.1269806E-01 0.6009785E-01 0.2578039E-02 0.7924705E+00 -0.1331999E+01 0.1200072E-01 -0.8976969E-02 0.3023747E-02
112 0.306838 -1.215896 -2.559636 0.2889501E-01 0.1162780E+00 0.1829334E-01 0.1612452E+01 -0.3813968E+01 0.2719187E-01 -0.2531424E-01 0.1877637E-02
117 1.028666 2.494227 -0.540415 0.2503034E-01 0.9736563E-01 0.1195013E-01 0.1515835E+01 -0.2769804E+01 0.2237720E-01 -0.2041299E-01 0.1964208E-02
118 1.028666 2.494227 0.540415 0.2503034E-01 0.9736563E-01 0.1195013E-01 0.1515835E+01 -0.2769804E+01 0.2237720E-01 -0.2041299E-01 0.1964208E-02
119 2.025888 -1.985365 0.000000 0.4136745E-02 0.1669269E-01 0.3270749E-03 0.4400663E+00 -0.4706120E+01 0.3088193E-02 -0.2003214E-02 0.1084978E-02
139 0.306838 -1.215896 2.559636 0.2889501E-01 0.1162780E+00 0.1829334E-01 0.1612452E+01 -0.3813968E+01 0.2719187E-01 -0.2531424E-01 0.1877637E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.089710 0.568829 -1.790550 0.4288514E-02 0.1672895E-01 0.1150098E-03 0.4662898E+00 -0.5853227E+00 0.3113180E-02 -0.2044124E-02 0.1069056E-02
55 1.774352 0.309787 0.000000 0.3806665E-02 0.1454839E-01 0.9970795E-04 0.4395813E+00 -0.6053848E+00 0.2691199E-02 -0.1745300E-02 0.9458994E-03
56 -1.089710 0.568829 1.790550 0.4288514E-02 0.1672895E-01 0.1150098E-03 0.4662898E+00 -0.5853227E+00 0.3113180E-02 -0.2044124E-02 0.1069056E-02
58 1.198374 0.985892 -1.658780 0.3793807E-02 0.1543487E-01 0.9995359E-04 0.4120046E+00 -0.3701240E+00 0.2837448E-02 -0.1816176E-02 0.1021271E-02
60 1.198374 0.985892 1.658780 0.3793807E-02 0.1543487E-01 0.9995359E-04 0.4120046E+00 -0.3701240E+00 0.2837448E-02 -0.1816176E-02 0.1021271E-02
87 1.643420 -1.597884 0.000000 0.3737089E-02 0.1522870E-01 0.1206533E-03 0.4072296E+00 -0.1741003E+00 0.2796516E-02 -0.1785857E-02 0.1010660E-02
94 -1.533329 2.033687 -0.000000 0.6101855E-02 0.2602500E-01 0.3307621E-03 0.5395009E+00 -0.5749528E+00 0.4922522E-02 -0.3338793E-02 0.1583729E-02
102 1.398054 -1.380384 -2.610303 0.1079754E-01 0.4775284E-01 0.9159225E-03 0.7611828E+00 -0.4723819E+00 0.9473333E-02 -0.7008456E-02 0.2464877E-02
103 1.398054 -1.380384 2.610303 0.1079754E-01 0.4775284E-01 0.9159225E-03 0.7611828E+00 -0.4723819E+00 0.9473333E-02 -0.7008456E-02 0.2464877E-02
122 0.519307 3.228909 -0.000000 0.1180839E-01 0.5409468E-01 0.1234478E-02 0.7800268E+00 -0.7046713E+00 0.1077392E-01 -0.8024165E-02 0.2749752E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 137 1 13 2.335614 2.337332 27
2 153 1 24 1.949378 1.949931 23
3 121 1 26 1.752205 1.752231 23
4 123 1 33 2.300890 2.301499 27
5 135 1 39 1.953981 1.954677 23
6 151 1 41 1.760750 1.760781 21
7 114 2 5 1.758501 1.758521 21
8 100 3 15 2.419693 2.421266 27
9 65 3 23 1.961150 1.962913 23
10 57 3 25 1.960540 1.961195 23
11 143 3 34 1.968822 1.969467 23
12 67 3 40 1.883660 1.884333 23
13 144 3 43 1.744156 1.744170 23
14 85 4 16 2.659534 2.660926 29
15 128 4 22 1.947517 1.948098 23
16 110 4 27 2.170586 2.171276 25
17 125 4 35 1.813689 1.813945 24
18 86 4 38 1.845247 1.845765 22
19 90 4 44 1.755749 1.755789 23
20 97 5 13 2.392154 2.394193 27
21 116 5 18 1.944416 1.944936 23
22 131 5 28 1.756454 1.756536 22
23 74 5 29 2.189648 2.190432 27
24 146 5 39 1.990415 1.991134 23
25 147 6 8 1.753745 1.753761 21
26 82 6 15 2.436583 2.438284 27
27 133 6 20 1.824795 1.825281 23
28 140 6 27 1.824795 1.825281 24
29 106 6 31 2.084313 2.084987 25
30 107 6 40 2.084313 2.084986 25
31 113 7 9 1.758501 1.758521 21
32 98 7 16 2.392154 2.394192 27
33 132 7 19 1.756454 1.756540 22
34 96 7 25 1.944416 1.944935 23
35 145 7 32 1.990415 1.991132 23
36 78 7 38 2.189648 2.190432 27
37 138 10 16 2.335614 2.337330 27
38 126 10 17 1.752205 1.752234 23
39 152 10 24 1.949378 1.949931 23
40 136 10 32 1.953981 1.954683 25
41 124 10 35 2.300890 2.301498 27
42 150 10 37 1.760750 1.760767 20
43 84 11 13 2.659534 2.660926 29
44 108 11 20 2.170586 2.171276 25
45 127 11 22 1.947517 1.948098 23
46 83 11 29 1.845247 1.845765 22
47 120 11 33 1.813689 1.813945 23
48 89 11 42 1.755749 1.755788 23
49 99 12 15 2.419693 2.421266 27
50 53 12 18 1.960540 1.961196 23
51 61 12 21 1.961150 1.962914 23
52 141 12 30 1.744156 1.744173 24
53 66 12 31 1.883660 1.884335 23
54 142 12 34 1.968822 1.969468 23
55 115 13 36 1.731734 1.731778 21
56 130 14 19 3.352506 3.397296 37
57 129 14 28 3.352506 3.397296 37
58 134 14 36 1.688744 1.688807 21
59 50 14 45 1.719173 1.723362 24
60 49 14 46 1.719173 1.723362 24
61 69 15 36 1.741310 1.741316 21
62 111 16 36 1.731734 1.731781 23
63 52 19 23 3.010410 3.015596 33
64 47 21 28 3.010410 3.015596 33
65 148 21 46 1.006590 1.006660 18
66 149 23 45 1.006590 1.006660 17

Timing

Factor
Cpu 13243.22
System 785.87
Elapsed 14343.01


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