GENERAL INFO

Title: /AsTaW As01Ta02W07O34-0H-iso-480
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114719
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO34Ta2W7
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: -11
Multiplicity: 1

Solvation input

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

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.06
Elapsed 3.04

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.09
Elapsed 3.98

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 1.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.66
System 0.09
Elapsed 3.71

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -298.1181 eV
Kinetic Energy 353.3181 eV
Coulomb (Steric+OrbInt) Energy 69.3130 eV
XC Energy -376.5746 eV
Solvation -150.1182 eV
Total Bonding Energy -402.1799 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000053352
Orthogonalized Fragments: 0.00040795864504
SCF: 0.00028459733321

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
-16.89909424 -27.78836486 0.00000000 32.52341630

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.35087082 15.98859015 0.00000000 138.11971993 0.00000000 -40.76884911

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.916914 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.023 41.060 213.320 303.404
Internal Energy (kcal.mol-1): 0.889 0.889 100.093 101.870
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 186.700 192.661
G (kJ.mol-1 // kcal.mol-1) -38754.2 // -9262.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.112247 -0.034812 3.640483
W 0.112247 -0.034812 -3.640483
W -2.200876 2.938015 0.000000
W 1.098248 2.912533 -1.908349
W -3.165342 -0.031317 -1.725402
W -3.165342 -0.031317 1.725402
W 1.098248 2.912533 1.908349
O 4.826768 0.186763 2.624460
O 1.404586 4.565773 -2.492866
O -4.548843 0.145356 -2.841665
O 0.802356 0.343790 1.403882
O 0.029081 -2.026901 0.000000
O 0.802356 0.343790 -1.403882
O -1.615875 0.336767 0.000000
O -2.925287 -1.791623 1.729835
O 3.439630 0.213924 0.000000
O -2.925287 -1.791623 -1.729835
O 1.466153 3.112391 0.000000
O 3.111940 -1.947337 -1.869599
O -0.778806 3.112106 1.293403
O -0.112154 -1.782934 -3.421594
O -1.684257 0.363312 2.872319
O -1.684257 0.363312 -2.872319
O -0.112154 -1.782934 3.421594
O -0.778806 3.112106 -1.293403
O 3.111940 -1.947337 1.869599
O 2.741527 2.106190 2.112633
O 4.826768 0.186763 -2.624460
O 2.741527 2.106190 -2.112633
O -4.131899 -0.063244 0.000000
O 0.377250 2.084997 3.429696
O 2.005887 -0.057173 -3.671564
O -3.208118 2.068565 1.336181
O -4.548843 0.145356 2.841665
O -3.208118 2.068565 -1.336181
O 2.005887 -0.057173 3.671564
O 0.377250 2.084997 -3.429696
O -0.262046 0.171161 5.375571
O 1.404586 4.565773 2.492866
O -0.262046 0.171161 -5.375571
O -2.901394 4.573452 0.000000
Ta 3.154399 -0.124761 1.918397
Ta 3.154399 -0.124761 -1.918397
As 0.013971 -0.377181 0.000000

Total CPs

Type CP Number
3,-3 44
3,+3 7
3,-1 58
3,+1 22

CP type: (3,-3) Atom

CP # x y z rho
1 0.112247 -0.034812 3.640483 0.4361415E+07
2 0.112247 -0.034812 -3.640483 0.4361415E+07
3 -2.200876 2.938015 0.000000 0.4361415E+07
4 1.098248 2.912533 -1.908349 0.4361415E+07
5 -3.165342 -0.031317 -1.725402 0.4361415E+07
6 -3.165342 -0.031317 1.725402 0.4361415E+07
7 1.098248 2.912533 1.908349 0.4361415E+07
8 4.826768 0.186763 2.624460 0.3189813E+03
9 1.404586 4.565773 -2.492866 0.3191218E+03
10 -4.548843 0.145356 -2.841665 0.3191176E+03
11 0.802356 0.343790 1.403882 0.3190273E+03
12 0.029081 -2.026901 0.000000 0.3191812E+03
13 0.802356 0.343790 -1.403882 0.3190273E+03
14 -1.615875 0.336767 0.000000 0.3190131E+03
15 -2.925287 -1.791623 1.729835 0.3191852E+03
16 3.439630 0.213924 0.000000 0.3187571E+03
17 -2.925287 -1.791623 -1.729835 0.3191852E+03
18 1.466153 3.112391 0.000000 0.3188426E+03
19 3.111940 -1.947337 -1.869599 0.3190292E+03
20 -0.778806 3.112106 1.293403 0.3188610E+03
21 -0.112154 -1.782934 -3.421594 0.3191810E+03
22 -1.684257 0.363312 2.872319 0.3188183E+03
23 -1.684257 0.363312 -2.872319 0.3188183E+03
24 -0.112154 -1.782934 3.421594 0.3191810E+03
25 -0.778806 3.112106 -1.293403 0.3188610E+03
26 3.111940 -1.947337 1.869599 0.3190292E+03
27 2.741527 2.106190 2.112633 0.3190048E+03
28 4.826768 0.186763 -2.624460 0.3189813E+03
29 2.741527 2.106190 -2.112633 0.3190048E+03
30 -4.131899 -0.063244 0.000000 0.3188771E+03
31 0.377250 2.084997 3.429696 0.3189475E+03
32 2.005887 -0.057173 -3.671564 0.3188791E+03
33 -3.208118 2.068565 1.336181 0.3189450E+03
34 -4.548843 0.145356 2.841665 0.3191176E+03
35 -3.208118 2.068565 -1.336181 0.3189450E+03
36 2.005887 -0.057173 3.671564 0.3188791E+03
37 0.377250 2.084997 -3.429696 0.3189475E+03
38 -0.262046 0.171161 5.375571 0.3191124E+03
39 1.404586 4.565773 2.492866 0.3191218E+03
40 -0.262046 0.171161 -5.375571 0.3191124E+03
41 -2.901394 4.573452 0.000000 0.3191241E+03
42 3.154399 -0.124761 1.918397 0.3882647E+07
43 3.154399 -0.124761 -1.918397 0.3882647E+07
44 0.013971 -0.377181 0.000000 0.4276109E+05

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -0.018966 1.738125 0.000000 0.3310219E-02 0.1265340E-01 0.6022594E-04 0.4004059E+00 -0.4863402E-01 0.2320004E-02 -0.1476658E-02 0.8433460E-03
50 -3.044242 1.124005 0.000000 0.1167113E-01 0.5327546E-01 0.1092293E-02 0.7767367E+00 -0.5665365E+00 0.1060345E-01 -0.7888039E-02 0.2715413E-02
61 -0.883692 1.305307 -1.522722 0.3894121E-02 0.1589786E-01 0.1042360E-03 0.4177889E+00 -0.1933377E+00 0.2926392E-02 -0.1878318E-02 0.1048074E-02
62 -0.883692 1.305307 1.522722 0.3894121E-02 0.1589786E-01 0.1042360E-03 0.4177889E+00 -0.1933377E+00 0.2926392E-02 -0.1878318E-02 0.1048074E-02
82 1.546392 1.112811 2.655826 0.1093124E-01 0.4814670E-01 0.9447943E-03 0.7706000E+00 -0.4968597E+00 0.9570361E-02 -0.7104046E-02 0.2466315E-02
83 1.546392 1.112811 -2.655826 0.1093124E-01 0.4814670E-01 0.9447943E-03 0.7706000E+00 -0.4968597E+00 0.9570361E-02 -0.7104046E-02 0.2466315E-02
94 1.905922 1.305346 -0.000000 0.3275839E-02 0.1305358E-01 0.8063610E-04 0.3814356E+00 -0.8981700E-01 0.2383058E-02 -0.1502723E-02 0.8803355E-03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -3.910782 0.065430 -2.325251 0.2144237E+00 0.8007331E+00 0.2478882E+01 0.6610688E+01 0.1804833E-01 0.3540137E+00 -0.5078441E+00 -0.1538304E+00
47 -2.345778 0.143522 -0.846368 0.5367014E-01 0.2033378E+00 0.1127345E+00 0.2587912E+01 0.1989217E-01 0.5581549E-01 -0.6079652E-01 -0.4981034E-02
48 -2.345778 0.143522 0.846368 0.5367014E-01 0.2033378E+00 0.1127345E+00 0.2587912E+01 0.1989217E-01 0.5581549E-01 -0.6079652E-01 -0.4981034E-02
49 -3.910782 0.065430 2.325251 0.2144237E+00 0.8007331E+00 0.2478882E+01 0.6610688E+01 0.1804833E-01 0.3540137E+00 -0.5078441E+00 -0.1538304E+00
51 -3.661254 -0.043502 -0.803010 0.1317815E+00 0.5053307E+00 0.8842038E+00 0.4653663E+01 0.4149197E-01 0.1822067E+00 -0.2380808E+00 -0.5587406E-01
52 -3.661254 -0.043502 0.803010 0.1317815E+00 0.5053307E+00 0.8842038E+00 0.4653663E+01 0.4149197E-01 0.1822067E+00 -0.2380808E+00 -0.5587406E-01
54 -3.175646 1.070257 -1.509411 0.8870487E-01 0.3570548E+00 0.3796916E+00 0.3405055E+01 0.2313638E-01 0.1101671E+00 -0.1310705E+00 -0.2090339E-01
55 -3.175646 1.070257 1.509411 0.8870487E-01 0.3570548E+00 0.3796916E+00 0.3405055E+01 0.2313638E-01 0.1101671E+00 -0.1310705E+00 -0.2090339E-01
59 -2.367136 0.172073 2.326396 0.1495446E+00 0.6177959E+00 0.1247934E+01 0.4699510E+01 0.9199474E-02 0.2239384E+00 -0.2934278E+00 -0.6948942E-01
60 -2.367136 0.172073 -2.326396 0.1495446E+00 0.6177959E+00 0.1247934E+01 0.4699510E+01 0.9199474E-02 0.2239384E+00 -0.2934278E+00 -0.6948942E-01
63 -1.907695 1.602681 -0.000000 0.2598281E-01 0.9317717E-01 0.1737007E-01 0.1685701E+01 0.7242482E-01 0.2207406E-01 -0.2085383E-01 0.1220229E-02
64 -2.728960 2.459529 -0.710700 0.1662642E+00 0.6457374E+00 0.1478883E+01 0.5364820E+01 0.3238446E-01 0.2519673E+00 -0.3425002E+00 -0.9053294E-01
65 -2.728960 2.459529 0.710700 0.1662642E+00 0.6457374E+00 0.1478883E+01 0.5364820E+01 0.3238446E-01 0.2519673E+00 -0.3425002E+00 -0.9053294E-01
68 -1.434202 3.020291 -0.678840 0.1445326E+00 0.6001302E+00 0.1161575E+01 0.4570641E+01 0.1553668E-01 0.2143125E+00 -0.2785925E+00 -0.6427997E-01
69 -1.434202 3.020291 0.678840 0.1445326E+00 0.6001302E+00 0.1161575E+01 0.4570641E+01 0.1553668E-01 0.2143125E+00 -0.2785925E+00 -0.6427997E-01
70 -0.834888 0.170691 -3.221790 0.1220959E+00 0.5071763E+00 0.8089709E+00 0.4082778E+01 0.2094446E-02 0.1708081E+00 -0.2148220E+00 -0.4401398E-01
73 -0.834888 0.170691 3.221790 0.1220959E+00 0.5071763E+00 0.8089709E+00 0.4082778E+01 0.2094446E-02 0.1708081E+00 -0.2148220E+00 -0.4401398E-01
76 -0.769893 -0.036116 -0.000000 0.1555856E+00 0.3530643E+00 0.7679943E+00 0.8784322E+01 0.5318602E-02 0.1880703E+00 -0.2878746E+00 -0.9980425E-01
77 0.943553 1.595458 -1.644749 0.2774737E-01 0.9973129E-01 0.2083426E-01 0.1757187E+01 0.6986774E-01 0.2392382E-01 -0.2291482E-01 0.1009002E-02
78 0.943553 1.595458 1.644749 0.2774737E-01 0.9973129E-01 0.2083426E-01 0.1757187E+01 0.6986774E-01 0.2392382E-01 -0.2291482E-01 0.1009002E-02
84 0.444590 0.144698 2.474245 0.5069720E-01 0.1907576E+00 0.9763259E-01 0.2508638E+01 0.2270301E-01 0.5173217E-01 -0.5577494E-01 -0.4042774E-02
85 0.444590 0.144698 -2.474245 0.5069720E-01 0.1907576E+00 0.9763259E-01 0.2508638E+01 0.2270301E-01 0.5173217E-01 -0.5577494E-01 -0.4042774E-02
86 -0.008473 -0.976404 3.520160 0.2196629E+00 0.8570620E+00 0.2698269E+01 0.6429772E+01 0.3843141E-02 0.3724567E+00 -0.5306479E+00 -0.1581912E+00
87 -0.088569 0.077605 -4.574510 0.2141633E+00 0.7976137E+00 0.2467252E+01 0.6623114E+01 0.1611205E-01 0.3530476E+00 -0.5066917E+00 -0.1536441E+00
88 -0.008473 -0.976404 -3.520160 0.2196629E+00 0.8570620E+00 0.2698269E+01 0.6429772E+01 0.3843141E-02 0.3724567E+00 -0.5306479E+00 -0.1581912E+00
89 -0.088569 0.077605 4.574510 0.2141633E+00 0.7976137E+00 0.2467252E+01 0.6623114E+01 0.1611205E-01 0.3530476E+00 -0.5066917E+00 -0.1536441E+00
91 0.253367 1.076790 3.512896 0.8628036E-01 0.3468445E+00 0.3568673E+00 0.3347071E+01 0.1955878E-01 0.1061788E+00 -0.1256465E+00 -0.1946767E-01
92 0.253367 1.076790 -3.512896 0.8628036E-01 0.3468445E+00 0.3568673E+00 0.3347071E+01 0.1955878E-01 0.1061788E+00 -0.1256465E+00 -0.1946767E-01
96 0.391202 -0.030556 0.676205 0.1611454E+00 0.3720036E+00 0.8430546E+00 0.8839526E+01 0.3815572E-02 0.1990146E+00 -0.3050283E+00 -0.1060137E+00
97 0.020801 -1.180342 -0.000000 0.2057520E+00 0.5978819E+00 0.1715371E+01 0.8264902E+01 0.1553406E-02 0.3055401E+00 -0.4616098E+00 -0.1560696E+00
102 0.106339 3.008616 -1.568749 0.1255486E+00 0.5259728E+00 0.8613769E+00 0.4124166E+01 0.1217822E-01 0.1780454E+00 -0.2245976E+00 -0.4655222E-01
103 0.106339 3.008616 1.568749 0.1255486E+00 0.5259728E+00 0.8613769E+00 0.4124166E+01 0.1217822E-01 0.1780454E+00 -0.2245976E+00 -0.4655222E-01
104 1.973494 2.468570 -2.011291 0.1861251E+00 0.7182223E+00 0.1876985E+01 0.5821422E+01 0.3189267E-01 0.2939152E+00 -0.4082748E+00 -0.1143596E+00
105 1.973494 2.468570 2.011291 0.1861251E+00 0.7182223E+00 0.1876985E+01 0.5821422E+01 0.3189267E-01 0.2939152E+00 -0.4082748E+00 -0.1143596E+00
106 2.928623 1.041116 -2.014404 0.6110260E-01 0.2574617E+00 0.1811695E+00 0.2537076E+01 0.9107529E-02 0.7012693E-01 -0.7588845E-01 -0.5761519E-02
107 2.928623 1.041116 2.014404 0.6110260E-01 0.2574617E+00 0.1811695E+00 0.2537076E+01 0.9107529E-02 0.7012693E-01 -0.7588845E-01 -0.5761519E-02
108 3.131020 -1.102416 -1.894015 0.1940209E+00 0.7549758E+00 0.2075168E+01 0.5935095E+01 0.3899030E-02 0.3125315E+00 -0.4363191E+00 -0.1237876E+00
109 3.131020 -1.102416 1.894015 0.1940209E+00 0.7549758E+00 0.2075168E+01 0.5935095E+01 0.3899030E-02 0.3125315E+00 -0.4363191E+00 -0.1237876E+00
110 4.049596 0.043236 -2.297118 0.1858329E+00 0.7015929E+00 0.1845733E+01 0.5943822E+01 0.1922152E-01 0.2906881E+00 -0.4059780E+00 -0.1152899E+00
111 4.049596 0.043236 2.297118 0.1858329E+00 0.7015929E+00 0.1845733E+01 0.5943822E+01 0.1922152E-01 0.2906881E+00 -0.4059780E+00 -0.1152899E+00
112 1.943778 0.090058 -1.627331 0.4040126E-01 0.1631717E+00 0.6674903E-01 0.2008906E+01 0.1445314E-01 0.4085349E-01 -0.4091404E-01 -0.6055319E-04
113 1.943778 0.090058 1.627331 0.4040126E-01 0.1631717E+00 0.6674903E-01 0.2008906E+01 0.1445314E-01 0.4085349E-01 -0.4091404E-01 -0.6055319E-04
114 -3.035510 -0.979530 -1.724676 0.2192677E+00 0.8597114E+00 0.2698166E+01 0.6390745E+01 0.5203981E-02 0.3722101E+00 -0.5294923E+00 -0.1572822E+00
115 -3.035510 -0.979530 1.724676 0.2192677E+00 0.8597114E+00 0.2698166E+01 0.6390745E+01 0.5203981E-02 0.3722101E+00 -0.5294923E+00 -0.1572822E+00
116 0.391202 -0.030556 -0.676205 0.1611454E+00 0.3720036E+00 0.8430546E+00 0.8839526E+01 0.3815572E-02 0.1990146E+00 -0.3050283E+00 -0.1060137E+00
117 -2.578953 3.818915 0.000000 0.2186597E+00 0.7879172E+00 0.2509768E+01 0.6940871E+01 0.4960742E-03 0.3591875E+00 -0.5213957E+00 -0.1622082E+00
118 0.709751 2.456778 -2.711707 0.1703498E+00 0.6578335E+00 0.1554652E+01 0.5483609E+01 0.3417579E-01 0.2599431E+00 -0.3554279E+00 -0.9548476E-01
119 0.709751 2.456778 2.711707 0.1703498E+00 0.6578335E+00 0.1554652E+01 0.5483609E+01 0.3417579E-01 0.2599431E+00 -0.3554279E+00 -0.9548476E-01
120 1.279504 3.009047 -0.890887 0.1356484E+00 0.5665116E+00 0.1019082E+01 0.4356077E+01 0.1360764E-01 0.1972423E+00 -0.2528567E+00 -0.5561438E-01
121 1.279504 3.009047 0.890887 0.1356484E+00 0.5665116E+00 0.1019082E+01 0.4356077E+01 0.1360764E-01 0.1972423E+00 -0.2528567E+00 -0.5561438E-01
122 1.263799 3.802907 -2.223972 0.2181232E+00 0.7887852E+00 0.2504880E+01 0.6904903E+01 0.2383424E-02 0.3584011E+00 -0.5196059E+00 -0.1612048E+00
123 1.263799 3.802907 2.223972 0.2181232E+00 0.7887852E+00 0.2504880E+01 0.6904903E+01 0.2383424E-02 0.3584011E+00 -0.5196059E+00 -0.1612048E+00
124 2.540866 -0.087046 -2.832570 0.9480643E-01 0.3942255E+00 0.4770079E+00 0.3445599E+01 0.1641443E-01 0.1223019E+00 -0.1460474E+00 -0.2374550E-01
126 3.298237 0.050710 -0.898836 0.1290797E+00 0.5463071E+00 0.9486581E+00 0.4158527E+01 0.1732633E-02 0.1857109E+00 -0.2348450E+00 -0.4913412E-01
127 3.298237 0.050710 0.898836 0.1290797E+00 0.5463071E+00 0.9486581E+00 0.4158527E+01 0.1732633E-02 0.1857109E+00 -0.2348450E+00 -0.4913412E-01
129 1.122387 -0.043116 3.641302 0.1627790E+00 0.6218235E+00 0.1397061E+01 0.5377864E+01 0.4017348E-01 0.2429740E+00 -0.3304921E+00 -0.8751814E-01
130 1.122387 -0.043116 -3.641302 0.1627790E+00 0.6218235E+00 0.1397061E+01 0.5377864E+01 0.4017348E-01 0.2429740E+00 -0.3304921E+00 -0.8751814E-01
131 2.540866 -0.087046 2.832570 0.9480643E-01 0.3942255E+00 0.4770079E+00 0.3445599E+01 0.1641443E-01 0.1223019E+00 -0.1460474E+00 -0.2374550E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -3.379569 1.267638 0.000000 0.1220494E-01 0.5710808E-01 0.2011449E-02 0.7806837E+00 -0.1196398E+01 0.1137565E-01 -0.8474286E-02 0.2901367E-02
56 -2.291543 1.359962 -0.517063 0.2170496E-01 0.7958584E-01 0.8689383E-02 0.1462320E+01 -0.4219416E+01 0.1811347E-01 -0.1633048E-01 0.1782990E-02
57 -2.291543 1.359962 0.517063 0.2170496E-01 0.7958584E-01 0.8689383E-02 0.1462320E+01 -0.4219416E+01 0.1811347E-01 -0.1633048E-01 0.1782990E-02
58 -2.840810 0.097247 -0.000000 0.2990585E-01 0.1206873E+00 0.2092359E-01 0.1645174E+01 -0.6107139E+01 0.2838753E-01 -0.2660324E-01 0.1784289E-02
66 -0.497125 1.465816 0.844476 0.5452434E-02 0.2062761E-01 0.3154023E-03 0.5642631E+00 -0.1367773E+01 0.3922909E-02 -0.2688917E-02 0.1233992E-02
67 0.951012 1.466313 0.000000 0.5502417E-02 0.2082042E-01 0.3253396E-03 0.5676050E+00 -0.1380883E+01 0.3962477E-02 -0.2719849E-02 0.1242628E-02
71 -0.879619 0.183823 -1.518148 0.8879558E-02 0.3600577E-01 0.9860715E-03 0.7287188E+00 -0.1393398E+01 0.7094214E-02 -0.5186987E-02 0.1907227E-02
72 -0.879619 0.183823 1.518148 0.8879558E-02 0.3600577E-01 0.9860715E-03 0.7287188E+00 -0.1393398E+01 0.7094214E-02 -0.5186987E-02 0.1907227E-02
74 1.964979 0.972745 -1.758170 0.1979990E-01 0.7131005E-01 0.6129811E-02 0.1400342E+01 -0.2459942E+01 0.1604578E-01 -0.1426405E-01 0.1781734E-02
75 1.964979 0.972745 1.758170 0.1979990E-01 0.7131005E-01 0.6129811E-02 0.1400342E+01 -0.2459942E+01 0.1604578E-01 -0.1426405E-01 0.1781734E-02
79 -0.497125 1.465816 -0.844476 0.5452434E-02 0.2062761E-01 0.3154023E-03 0.5642631E+00 -0.1367773E+01 0.3922909E-02 -0.2688917E-02 0.1233992E-02
80 -1.119813 1.731457 -2.142320 0.5176232E-02 0.2088678E-01 0.5353023E-03 0.5110120E+00 -0.5079483E+01 0.3925855E-02 -0.2630015E-02 0.1295840E-02
81 -1.119813 1.731457 2.142320 0.5176232E-02 0.2088678E-01 0.5353023E-03 0.5110120E+00 -0.5079483E+01 0.3925855E-02 -0.2630015E-02 0.1295840E-02
90 -0.024671 3.101044 0.000000 0.1295240E-01 0.6503731E-01 0.2815671E-02 0.7568931E+00 -0.1248255E+01 0.1289065E-01 -0.9521967E-02 0.3368680E-02
93 0.633758 1.292817 -2.309059 0.2196481E-01 0.8296802E-01 0.9711936E-02 0.1430808E+01 -0.5418799E+01 0.1877431E-01 -0.1680661E-01 0.1967696E-02
95 0.633758 1.292817 2.309059 0.2196481E-01 0.8296802E-01 0.9711936E-02 0.1430808E+01 -0.5418799E+01 0.1877431E-01 -0.1680661E-01 0.1967696E-02
98 1.808871 0.101341 0.000000 0.7979763E-02 0.3007810E-01 0.7207657E-03 0.7300390E+00 -0.1441956E+01 0.5927941E-02 -0.4336357E-02 0.1591584E-02
99 1.682842 1.263127 -2.934775 0.1135589E-01 0.5105016E-01 0.1670988E-02 0.7744344E+00 -0.1224086E+01 0.1015565E-01 -0.7548762E-02 0.2606888E-02
100 1.682842 1.263127 2.934775 0.1135589E-01 0.5105016E-01 0.1670988E-02 0.7744344E+00 -0.1224086E+01 0.1015565E-01 -0.7548762E-02 0.2606888E-02
101 2.423994 1.655275 -0.000000 0.3770863E-02 0.1467886E-01 0.2444559E-03 0.4288663E+00 -0.3071583E+01 0.2708780E-02 -0.1747844E-02 0.9609357E-03
125 1.701851 0.072519 -2.325570 0.2499199E-01 0.9349666E-01 0.9886572E-02 0.1574533E+01 -0.2108206E+01 0.2171668E-01 -0.2005918E-01 0.1657490E-02
128 1.701851 0.072519 2.325570 0.2499199E-01 0.9349666E-01 0.9886572E-02 0.1574533E+01 -0.2108206E+01 0.2171668E-01 -0.2005918E-01 0.1657490E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 84 1 13 2.371070 2.373026 29
2 73 1 24 1.993992 1.994351 25
3 86 1 26 1.776006 1.776044 24
4 91 1 33 2.146683 2.147076 25
5 129 1 39 1.894028 1.894387 25
6 89 1 41 1.786911 1.786927 24
7 111 2 5 1.841844 1.841854 23
8 85 3 15 2.371070 2.373027 28
9 88 3 23 1.776006 1.776041 22
10 70 3 25 1.993992 1.994354 25
11 130 3 34 1.894028 1.894387 25
12 92 3 40 2.146683 2.147078 25
13 87 3 43 1.786911 1.786929 23
14 63 4 16 2.666218 2.667625 29
15 69 4 22 1.930150 1.930637 25
16 68 4 27 1.930150 1.930638 25
17 65 4 35 1.885698 1.886115 25
18 64 4 38 1.885698 1.886116 26
19 117 4 44 1.779151 1.779154 21
20 113 5 13 2.452830 2.454967 27
21 127 5 18 1.968835 1.968986 24
22 109 5 28 1.823723 1.823752 23
23 107 5 29 2.277133 2.277399 27
24 131 5 39 2.096960 2.097207 25
25 122 6 8 1.780086 1.780098 23
26 77 6 15 2.634479 2.635827 29
27 120 6 20 1.953739 1.954220 25
28 102 6 27 1.985276 1.985735 25
29 104 6 31 1.841815 1.842103 24
30 118 6 40 1.875940 1.876324 23
31 46 7 9 1.786430 1.786450 24
32 47 7 16 2.348052 2.349607 28
33 114 7 19 1.776604 1.776648 23
34 60 7 25 1.914357 1.914754 25
35 51 7 32 1.977945 1.978431 25
36 54 7 38 2.136078 2.136513 27
37 48 10 16 2.348052 2.349608 29
38 115 10 17 1.776604 1.776650 23
39 59 10 24 1.914357 1.914754 25
40 52 10 32 1.977945 1.978432 26
41 55 10 35 2.136078 2.136513 27
42 49 10 37 1.786430 1.786447 24
43 78 11 13 2.634479 2.635827 29
44 121 11 20 1.953739 1.954220 24
45 103 11 22 1.985276 1.985732 25
46 105 11 29 1.841815 1.842103 24
47 119 11 33 1.875940 1.876325 23
48 123 11 42 1.780086 1.780096 24
49 112 12 15 2.452830 2.454967 27
50 126 12 18 1.968835 1.968986 25
51 108 12 21 1.823723 1.823753 23
52 110 12 30 1.841844 1.841854 23
53 106 12 31 2.277133 2.277400 27
54 124 12 34 2.096960 2.097209 25
55 96 13 36 1.764153 1.764173 23
56 97 14 36 1.649789 1.649805 21
57 116 15 36 1.764153 1.764174 24
58 76 16 36 1.779359 1.779381 24

Timing

Factor
Cpu 101054.28
System 322.89
Elapsed 102021.29


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