GENERAL INFO

Title: /AsMoW As01Mo06W03O31-3H-iso-122691
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115739
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsMo6O31W3
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: 0
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 0.55
System 0.02
Elapsed 0.90

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.00
System 0.05
Elapsed 1.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.08
System 0.04
Elapsed 1.44

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.05
Elapsed 2.17

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.50

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -285.0692 eV
Kinetic Energy 313.8992 eV
Coulomb (Steric+OrbInt) Energy -107.6170 eV
XC Energy -259.3065 eV
Solvation -1.7160 eV
Total Bonding Energy -339.8095 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000065071
Orthogonalized Fragments: 0.00036740566840
SCF: 0.00020784447708

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-6.58970894 -9.14045911 -5.15065675 12.38957310

Quadrupole moment

XX YY ZZ XY XZ YZ
1.25196107 2.32133501 1.17153181 -1.15635027 2.44894068 -0.09561080

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.561678 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.186 40.121 204.645 292.953
Internal Energy (kcal.mol-1): 0.889 0.889 114.847 116.624
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 180.451 186.412
G (kJ.mol-1 // kcal.mol-1) -32661.6 // -7806.3

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.426138 -2.349683 2.827535
Mo -0.008519 2.411902 2.830388
Mo 2.371146 -2.588045 0.025354
Mo 2.410427 2.824166 -0.010945
Mo -2.578800 -0.003700 2.409875
Mo 2.821467 -0.000413 2.405591
O 3.636990 -3.697254 -0.206299
O 3.525820 4.084431 0.256821
O -3.510820 3.940441 0.002136
O 0.909030 -1.021621 0.925664
O -1.157973 -1.143544 -1.089002
O 0.894118 0.880824 -1.036215
O -1.023718 0.911472 0.919206
O -3.349776 -1.088872 1.067232
O 2.719253 -1.187398 -1.277936
O 4.073907 0.277499 3.528363
O 3.082012 1.306151 1.132796
O 0.286826 3.537753 4.076249
O 1.304433 1.132278 3.071553
O -1.078690 1.003162 -3.315590
O -1.176092 -1.278598 2.757680
O -1.284131 2.692506 -1.174948
O -0.225804 3.634204 -3.675203
O 1.146110 3.069191 1.301239
O 0.988775 -3.322673 -1.036853
O 3.390671 -1.482782 1.434957
O 3.963286 -0.013008 -3.508127
O 3.569853 1.698639 -1.365905
O -3.363505 1.598447 1.467965
O 1.724648 -1.364899 3.596240
O 1.595416 1.437045 -3.367108
O -1.470308 1.442746 3.415086
O -3.668110 -0.196211 3.699145
O -1.353885 3.576302 1.709856
O 1.456182 -3.374108 1.636686
O 1.410130 3.375757 -1.480153
O 0.005117 -3.519601 3.999818
W 0.010026 2.348558 -2.571711
W -2.328541 2.764998 0.422481
W 2.778724 0.397215 -2.333185
As -0.194115 -0.202495 -0.163037
H -1.577381 1.181618 -4.141197
H -4.211188 -1.515859 1.273392
H 1.194350 -4.157840 -1.514294

Total CPs

Type CP Number
3,-3 44
3,-1 61
3,+1 22
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 0.426138 -2.349683 2.827535 0.1240648E+06
2 -0.008519 2.411902 2.830388 0.1240647E+06
3 2.371146 -2.588045 0.025354 0.1240648E+06
4 2.410427 2.824166 -0.010945 0.1240647E+06
5 -2.578800 -0.003700 2.409875 0.1240648E+06
6 2.821467 -0.000413 2.405591 0.1240647E+06
7 3.636990 -3.697254 -0.206299 0.3196766E+03
8 3.525820 4.084431 0.256821 0.3196221E+03
9 -3.510820 3.940441 0.002136 0.3194573E+03
10 0.909030 -1.021621 0.925664 0.3190107E+03
11 -1.157973 -1.143544 -1.089002 0.3194229E+03
12 0.894118 0.880824 -1.036215 0.3189808E+03
13 -1.023718 0.911472 0.919206 0.3189958E+03
14 -3.349776 -1.088872 1.067232 0.3188646E+03
15 2.719253 -1.187398 -1.277936 0.3188673E+03
16 4.073907 0.277499 3.528363 0.3196228E+03
17 3.082012 1.306151 1.132796 0.3190579E+03
18 0.286826 3.537753 4.076249 0.3196197E+03
19 1.304433 1.132278 3.071553 0.3190465E+03
20 -1.078690 1.003162 -3.315590 0.3187395E+03
21 -1.176092 -1.278598 2.757680 0.3189459E+03
22 -1.284131 2.692506 -1.174948 0.3187931E+03
23 -0.225804 3.634204 -3.675203 0.3195074E+03
24 1.146110 3.069191 1.301239 0.3190628E+03
25 0.988775 -3.322673 -1.036853 0.3188749E+03
26 3.390671 -1.482782 1.434957 0.3191651E+03
27 3.963286 -0.013008 -3.508127 0.3194606E+03
28 3.569853 1.698639 -1.365905 0.3191419E+03
29 -3.363505 1.598447 1.467965 0.3190774E+03
30 1.724648 -1.364899 3.596240 0.3192478E+03
31 1.595416 1.437045 -3.367108 0.3190146E+03
32 -1.470308 1.442746 3.415086 0.3191702E+03
33 -3.668110 -0.196211 3.699145 0.3196745E+03
34 -1.353885 3.576302 1.709856 0.3191400E+03
35 1.456182 -3.374108 1.636686 0.3191616E+03
36 1.410130 3.375757 -1.480153 0.3191051E+03
37 0.005117 -3.519601 3.999818 0.3196124E+03
38 0.010026 2.348558 -2.571711 0.4361414E+07
39 -2.328541 2.764998 0.422481 0.4361415E+07
40 2.778724 0.397215 -2.333185 0.4361415E+07
41 -0.194115 -0.202495 -0.163037 0.4276111E+05
42 -1.577381 1.181618 -4.141197 0.4487605E+00
43 -4.211188 -1.515859 1.273392 0.4486276E+00
44 1.194350 -4.157840 -1.514294 0.4482170E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -2.211814 -1.055763 0.090444 0.7106631E-02 0.2839224E-01 0.1429649E-02 0.6375581E+00 0.3609005E+00 0.5486278E-02 -0.3874495E-02 0.1611782E-02
50 -3.161602 -0.103919 3.102030 0.2510700E+00 0.9273672E+00 0.3480068E+01 0.7424823E+01 0.3478545E-02 0.4414586E+00 -0.6510754E+00 -0.2096168E+00
51 -2.964691 0.843311 1.904527 0.1133136E+00 0.4222898E+00 0.6164375E+00 0.4329851E+01 0.2212417E-01 0.1465671E+00 -0.1875618E+00 -0.4099467E-01
52 -1.770583 0.444560 1.628835 0.5325283E-01 0.2071335E+00 0.1146920E+00 0.2507652E+01 0.3602804E-01 0.5616470E-01 -0.6054602E-01 -0.4381323E-02
53 -2.867983 2.128608 0.979445 0.1692651E+00 0.6465274E+00 0.1529848E+01 0.5520417E+01 0.6201627E-01 0.2564671E+00 -0.3513024E+00 -0.9483526E-01
57 -1.830647 -0.671126 2.583384 0.1345174E+00 0.5679804E+00 0.1002719E+01 0.4284601E+01 0.2064050E-01 0.1960621E+00 -0.2501292E+00 -0.5406703E-01
61 -0.538148 1.636402 1.853420 0.2715384E-01 0.1035482E+00 0.2174285E-01 0.1632510E+01 0.2219621E+00 0.2430152E-01 -0.2271598E-01 0.1585541E-02
62 -0.787484 1.890887 3.119202 0.1706863E+00 0.6519616E+00 0.1536494E+01 0.5551227E+01 0.5624683E-01 0.2594597E+00 -0.3559290E+00 -0.9646931E-01
63 -1.799801 3.191630 1.116753 0.2023635E+00 0.7484861E+00 0.2201268E+01 0.6421697E+01 0.5532519E-01 0.3250207E+00 -0.4629198E+00 -0.1378991E+00
64 -1.647880 1.791542 0.650595 0.5711302E-01 0.2273452E+00 0.1346810E+00 0.2567355E+01 0.2710781E-01 0.6221070E-01 -0.6758509E-01 -0.5374392E-02
65 -1.767469 2.717490 -0.425364 0.1486729E+00 0.6376141E+00 0.1278112E+01 0.4509291E+01 0.1783848E-01 0.2260685E+00 -0.2927335E+00 -0.6666497E-01
68 -1.048931 0.041531 -2.150236 0.7019914E-02 0.2774427E-01 0.1344539E-02 0.6392336E+00 0.4748672E+00 0.5363006E-02 -0.3789945E-02 0.1573061E-02
71 -0.574899 1.648797 -2.989604 0.1661586E+00 0.6589400E+00 0.1542849E+01 0.5251764E+01 0.1266702E+00 0.2540149E+00 -0.3432947E+00 -0.8927987E-01
73 -0.714496 2.995956 2.224982 0.8963923E-01 0.3548557E+00 0.3849587E+00 0.3486515E+01 0.1749980E-01 0.1106930E+00 -0.1326721E+00 -0.2197910E-01
75 0.024544 -2.185719 -1.002666 0.7423336E-02 0.2965821E-01 0.1554763E-02 0.6563469E+00 0.4114957E+00 0.5754122E-02 -0.4093690E-02 0.1660431E-02
77 -0.415713 -1.779841 2.780807 0.1338481E+00 0.5654434E+00 0.9904653E+00 0.4268196E+01 0.1342493E-01 0.1947999E+00 -0.2482389E+00 -0.5343902E-01
79 -0.673248 2.522507 -1.822207 0.1399370E+00 0.5941807E+00 0.1119370E+01 0.4374371E+01 0.2739964E-01 0.2073287E+00 -0.2661123E+00 -0.5878354E-01
82 -0.665179 -0.662435 -0.615809 0.2131052E+00 0.6240874E+00 0.1825758E+01 0.8395072E+01 0.6616495E-03 0.3223170E+00 -0.4886122E+00 -0.1662952E+00
83 0.645439 -1.661696 1.833803 0.4849549E-01 0.1965082E+00 0.9591021E-01 0.2261525E+01 0.3116671E-01 0.5126837E-01 -0.5340970E-01 -0.2141328E-02
84 -0.593429 0.334562 0.353852 0.1608738E+00 0.3965662E+00 0.8914246E+00 0.8268746E+01 0.3557290E-02 0.2027237E+00 -0.3063059E+00 -0.1035822E+00
85 0.334191 -0.597265 0.361020 0.1639519E+00 0.4062160E+00 0.9345250E+00 0.8331377E+01 0.4010663E-02 0.2087168E+00 -0.3158796E+00 -0.1071628E+00
86 0.329008 0.315395 -0.584068 0.1587574E+00 0.3887717E+00 0.8599711E+00 0.8250400E+01 0.6942241E-02 0.1984420E+00 -0.2996912E+00 -0.1012491E+00
88 1.843571 -0.529411 1.637842 0.2757598E-01 0.1049517E+00 0.2264564E-01 0.1652628E+01 0.2401934E+00 0.2471888E-01 -0.2319983E-01 0.1519052E-02
89 0.443091 1.574076 -1.768990 0.6120682E-01 0.2358598E+00 0.1542616E+00 0.2777318E+01 0.2900259E-01 0.6660403E-01 -0.7424312E-01 -0.7639089E-02
91 1.152721 -3.972825 -1.406940 0.3281756E+00 -0.1775812E+01 0.6284251E+01 -0.6058893E+01 0.5227104E-02 0.1523419E+00 -0.7486369E+00 -0.5962949E+00
92 1.790666 0.619399 -1.656629 0.5480776E-01 0.2171008E+00 0.1214307E+00 0.2510085E+01 0.2912791E-01 0.5888937E-01 -0.6350353E-01 -0.4614161E-02
95 1.624069 1.840197 -0.557553 0.2529149E-01 0.9583078E-01 0.1777712E-01 0.1566988E+01 0.3506193E+00 0.2222870E-01 -0.2049970E-01 0.1728996E-02
96 0.853660 1.856525 -2.969592 0.1265512E+00 0.4795182E+00 0.8069566E+00 0.4584077E+01 0.1865427E-01 0.1715092E+00 -0.2231389E+00 -0.5162966E-01
97 1.657335 -2.997134 -0.539225 0.1539833E+00 0.6020229E+00 0.1277258E+01 0.5063563E+01 0.1459187E+00 0.2273530E+00 -0.3042003E+00 -0.7684729E-01
98 1.880964 -2.975511 0.877487 0.1145635E+00 0.4270188E+00 0.6334537E+00 0.4360908E+01 0.2226964E-01 0.1487610E+00 -0.1907674E+00 -0.4200634E-01
99 2.017510 0.591783 2.743649 0.1111447E+00 0.4627960E+00 0.6567882E+00 0.3825646E+01 0.3084658E-01 0.1509032E+00 -0.1861075E+00 -0.3520424E-01
101 2.133403 0.950631 -2.871305 0.1659865E+00 0.6381267E+00 0.1472612E+01 0.5413699E+01 0.5787693E-01 0.2502972E+00 -0.3410627E+00 -0.9076552E-01
102 2.884972 -1.993057 0.767400 0.1009710E+00 0.3993169E+00 0.5047568E+00 0.3778241E+01 0.2671389E-01 0.1294160E+00 -0.1590027E+00 -0.2958673E-01
103 2.544698 -1.842313 -0.656262 0.1285560E+00 0.5461158E+00 0.9182459E+00 0.4131892E+01 0.2542357E-01 0.1850398E+00 -0.2335506E+00 -0.4851083E-01
104 3.492864 0.148043 3.008038 0.2481325E+00 0.8616686E+00 0.3208227E+01 0.7835721E+01 0.4624501E-02 0.4249362E+00 -0.6344553E+00 -0.2095191E+00
105 2.939693 0.698361 1.731474 0.1670231E+00 0.7001571E+00 0.1590348E+01 0.4985534E+01 0.3232074E-01 0.2621369E+00 -0.3492345E+00 -0.8709762E-01
106 0.594382 2.745026 2.020822 0.1059746E+00 0.4425735E+00 0.5938050E+00 0.3695136E+01 0.3425275E-01 0.1419026E+00 -0.1731619E+00 -0.3125926E-01
107 3.008946 3.500022 0.132299 0.2487132E+00 0.8572402E+00 0.3205028E+01 0.7906944E+01 0.4042135E-02 0.4252963E+00 -0.6362826E+00 -0.2109863E+00
108 -0.115484 3.046678 -3.169295 0.2616389E+00 0.9824810E+00 0.3828142E+01 0.7506880E+01 0.1177151E-02 0.4710538E+00 -0.6964873E+00 -0.2254335E+00
109 2.737525 -0.444288 -1.765730 0.1509164E+00 0.6426394E+00 0.1309823E+01 0.4587118E+01 0.1799637E-01 0.2299342E+00 -0.2992085E+00 -0.6927432E-01
110 3.101447 -0.789720 1.884640 0.1656393E+00 0.6317323E+00 0.1438159E+01 0.5449447E+01 0.5303035E-01 0.2487301E+00 -0.3395270E+00 -0.9079697E-01
111 2.751199 2.020048 0.586438 0.1087106E+00 0.4517475E+00 0.6246528E+00 0.3777203E+01 0.3509796E-01 0.1463888E+00 -0.1798408E+00 -0.3345196E-01
112 1.740478 2.934605 0.690571 0.1688249E+00 0.7059538E+00 0.1623523E+01 0.5033820E+01 0.3218340E-01 0.2657275E+00 -0.3549665E+00 -0.8923904E-01
113 3.419511 0.174212 -2.970656 0.2565626E+00 0.9500060E+00 0.3603254E+01 0.7514076E+01 0.3303826E-02 0.4557684E+00 -0.6740353E+00 -0.2182669E+00
114 -1.982984 0.756758 2.915285 0.9606771E-01 0.3793961E+00 0.4515456E+00 0.3660014E+01 0.2249310E-01 0.1210908E+00 -0.1473326E+00 -0.2624178E-01
115 -3.008805 -0.578159 1.717171 0.1542521E+00 0.6024027E+00 0.1281462E+01 0.5075103E+01 0.1411708E+00 0.2277861E+00 -0.3049716E+00 -0.7718544E-01
116 -2.969893 3.400548 0.194002 0.2556990E+00 0.9507931E+00 0.3588754E+01 0.7465784E+01 0.2046641E-02 0.4542328E+00 -0.6707674E+00 -0.2165346E+00
117 0.970238 -2.877202 2.183239 0.1587332E+00 0.6002411E+00 0.1306492E+01 0.5342365E+01 0.6301641E-01 0.2336530E+00 -0.3172457E+00 -0.8359270E-01
118 0.199327 -2.977047 3.453712 0.2446864E+00 0.8906410E+00 0.3220437E+01 0.7406168E+01 0.3320169E-02 0.4232834E+00 -0.6239065E+00 -0.2006231E+00
120 0.692908 1.734213 2.938371 0.1642344E+00 0.6869682E+00 0.1530728E+01 0.4940645E+01 0.2920073E-01 0.2559141E+00 -0.3400862E+00 -0.8417206E-01
121 0.751226 2.870866 -1.980980 0.1088401E+00 0.4340995E+00 0.6046847E+00 0.3938572E+01 0.1720315E-01 0.1435887E+00 -0.1786526E+00 -0.3506387E-01
122 1.119193 -1.820873 3.225644 0.1920481E+00 0.7074989E+00 0.1942168E+01 0.6226407E+01 0.5823924E-01 0.3014655E+00 -0.4260562E+00 -0.1245908E+00
123 1.602911 -1.773444 0.465217 0.5526428E-01 0.2158100E+00 0.1258419E+00 0.2560250E+01 0.3104861E-01 0.5899032E-01 -0.6402814E-01 -0.5037815E-02
124 1.873300 3.094264 -0.793010 0.1651218E+00 0.6339787E+00 0.1434917E+01 0.5401894E+01 0.5047594E-01 0.2483583E+00 -0.3382220E+00 -0.8986366E-01
125 3.050512 -3.181561 -0.095968 0.2508793E+00 0.9329008E+00 0.3491062E+01 0.7371444E+01 0.2590378E-02 0.4420179E+00 -0.6508105E+00 -0.2087927E+00
126 3.194626 1.099121 -1.808222 0.2037354E+00 0.7541941E+00 0.2233841E+01 0.6445268E+01 0.5538283E-01 0.3282400E+00 -0.4679314E+00 -0.1396914E+00
127 2.991452 2.216077 -0.721811 0.8816693E-01 0.3505413E+00 0.3726370E+00 0.3433340E+01 0.1940892E-01 0.1085705E+00 -0.1295057E+00 -0.2093521E-01
128 -4.020402 -1.419507 1.231451 0.3284369E+00 -0.1778036E+01 0.6304657E+01 -0.6059345E+01 0.4796990E-02 0.1525663E+00 -0.7496416E+00 -0.5970754E+00
129 -1.465923 1.145488 -3.958967 0.3295965E+00 -0.1798354E+01 0.6387886E+01 -0.6026184E+01 0.3901331E-02 0.1518248E+00 -0.7532382E+00 -0.6014133E+00
130 0.149364 3.015933 3.498343 0.2480869E+00 0.8597463E+00 0.3200574E+01 0.7850834E+01 0.4660863E-02 0.4245296E+00 -0.6341227E+00 -0.2095930E+00
131 2.229827 -0.716680 3.003852 0.8645383E-01 0.3429967E+00 0.3569779E+00 0.3395968E+01 0.1756318E-01 0.1056997E+00 -0.1256502E+00 -0.1995052E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -2.188902 1.055630 1.348494 0.3161505E-01 0.1269378E+00 0.2073886E-01 0.1715980E+01 -0.2923091E+01 0.3023224E-01 -0.2873003E-01 0.1502204E-02
47 -1.971256 -0.672992 0.440109 0.6252701E-02 0.2487354E-01 0.5917897E-03 0.5879247E+00 -0.1733136E+01 0.4754914E-02 -0.3291442E-02 0.1463471E-02
48 0.374844 -1.952282 -0.638068 0.6608973E-02 0.2636414E-01 0.6840315E-03 0.6083537E+00 -0.1806375E+01 0.5062304E-02 -0.3533572E-02 0.1528732E-02
49 0.495327 1.709260 0.483560 0.5763026E-02 0.2204078E-01 0.3596502E-03 0.5791669E+00 -0.1367643E+01 0.4205351E-02 -0.2900506E-02 0.1304845E-02
54 -0.913714 1.419080 2.116079 0.2427996E-01 0.9264549E-01 0.1065909E-01 0.1514266E+01 -0.2732895E+01 0.2128633E-01 -0.1941129E-01 0.1875043E-02
55 -0.033590 0.043575 2.806488 0.3971333E-02 0.1623222E-01 0.2632428E-03 0.4227943E+00 -0.1903222E+01 0.2991324E-02 -0.1924593E-02 0.1066731E-02
56 -0.939268 2.133134 1.581644 0.1973424E-01 0.6817163E-01 0.4549925E-02 0.1456723E+01 -0.1746924E+01 0.1549974E-01 -0.1395657E-01 0.1543171E-02
58 0.489599 0.490084 1.720821 0.5990561E-02 0.2299565E-01 0.3928921E-03 0.5921249E+00 -0.1371802E+01 0.4399954E-02 -0.3050996E-02 0.1348958E-02
60 0.048359 2.775320 -0.028170 0.3999239E-02 0.1637830E-01 0.2570095E-03 0.4239422E+00 -0.1730712E+01 0.3019027E-02 -0.1943479E-02 0.1075548E-02
66 -0.607961 -0.607447 1.498517 0.1042509E-01 0.4155595E-01 0.1397011E-02 0.8249853E+00 -0.1455616E+01 0.8354452E-02 -0.6319917E-02 0.2034536E-02
69 -0.712096 0.347517 -1.939560 0.6426103E-02 0.2547828E-01 0.6469030E-03 0.6007435E+00 -0.1842930E+01 0.4884127E-02 -0.3398683E-02 0.1485444E-02
70 1.547704 -0.970212 2.165126 0.1889972E-01 0.6540521E-01 0.4432971E-02 0.1412841E+01 -0.1879315E+01 0.1475117E-01 -0.1315103E-01 0.1600136E-02
72 -0.602783 1.450058 -0.592528 0.1082527E-01 0.4393238E-01 0.1513836E-02 0.8309203E+00 -0.1421071E+01 0.8843077E-02 -0.6703058E-02 0.2140019E-02
74 1.187600 1.200562 -2.184255 0.3333023E-01 0.1378816E+00 0.2723005E-01 0.1725191E+01 -0.6295146E+01 0.3289161E-01 -0.3131281E-01 0.1578797E-02
76 2.113901 1.569411 -0.941910 0.1888205E-01 0.6500313E-01 0.4084926E-02 0.1419366E+01 -0.1727122E+01 0.1467816E-01 -0.1310553E-01 0.1572627E-02
78 2.792982 -0.048608 0.057722 0.3978268E-02 0.1622696E-01 0.2523996E-03 0.4241629E+00 -0.1732554E+01 0.2991280E-02 -0.1925820E-02 0.1065460E-02
81 1.717170 0.502437 0.475730 0.5789222E-02 0.2205326E-01 0.3605071E-03 0.5832313E+00 -0.1369040E+01 0.4211466E-02 -0.2909617E-02 0.1301848E-02
87 1.819243 1.810570 1.813180 0.1163797E-01 0.5820965E-01 0.2277763E-02 0.7075329E+00 -0.1251187E+01 0.1141766E-01 -0.8282907E-02 0.3134752E-02
90 1.472325 -0.611803 -0.591029 0.1052864E-01 0.4255687E-01 0.1428816E-02 0.8189628E+00 -0.1427812E+01 0.8544999E-02 -0.6450781E-02 0.2094219E-02
94 1.448411 2.062588 -0.860551 0.2366198E-01 0.8950491E-01 0.9578524E-02 0.1501475E+01 -0.2462257E+01 0.2051704E-01 -0.1865785E-01 0.1859186E-02
100 2.103020 -0.902711 1.428050 0.2464099E-01 0.9417882E-01 0.1088992E-01 0.1526711E+01 -0.2611652E+01 0.2168746E-01 -0.1983022E-01 0.1857240E-02
119 1.254677 -2.189579 1.178959 0.3068469E-01 0.1258383E+00 0.2295701E-01 0.1646909E+01 -0.7190535E+01 0.2960824E-01 -0.2775689E-01 0.1851349E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 0.018862 0.048768 2.396449 0.3794797E-02 0.1542582E-01 0.1295419E-03 0.4124260E+00 -0.2902101E+00 0.2836053E-02 -0.1815652E-02 0.1020401E-02
67 1.067846 1.068664 1.052306 0.3331429E-02 0.1287844E-01 0.6076553E-04 0.3976193E+00 -0.4164207E-01 0.2359770E-02 -0.1499930E-02 0.8598404E-03
80 0.067440 2.364625 0.022659 0.3823667E-02 0.1552350E-01 0.1278836E-03 0.4150403E+00 -0.3594885E+00 0.2855704E-02 -0.1830532E-02 0.1025172E-02
93 2.375330 0.021769 0.056830 0.3797625E-02 0.1533104E-01 0.1247365E-03 0.4154911E+00 -0.3847815E+00 0.2820586E-02 -0.1808413E-02 0.1012174E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 83 1 13 2.369398 2.371503 30
2 77 1 24 1.928534 1.928837 28
3 122 1 33 1.801898 1.802279 26
4 117 1 39 1.878446 1.879089 24
5 118 1 41 1.708864 1.708914 23
6 125 2 5 1.698931 1.698981 23
7 89 3 15 2.300784 2.302210 29
8 71 3 23 1.883812 1.885070 26
9 79 3 25 1.934964 1.935223 26
10 108 3 26 1.710613 1.710650 22
11 96 3 34 1.994235 1.995164 26
12 121 3 40 2.051080 2.051811 25
13 61 4 16 2.633351 2.634814 31
14 130 4 21 1.704975 1.704985 21
15 120 4 22 1.849173 1.849745 23
16 106 4 27 2.025708 2.026108 25
17 62 4 35 1.848773 1.849484 26
18 73 4 38 2.102720 2.103989 27
19 123 5 13 2.324227 2.325840 27
20 103 5 18 1.944622 1.944952 25
21 97 5 28 1.891801 1.892948 25
22 102 5 29 2.061072 2.061932 28
23 98 5 39 2.012821 2.013877 25
24 107 6 8 1.704132 1.704144 21
25 95 6 15 2.669635 2.671554 29
26 111 6 20 2.015823 2.016346 25
27 112 6 27 1.838576 1.839134 22
28 127 6 31 2.108790 2.110093 26
29 124 6 40 1.861026 1.861775 24
30 116 7 9 1.719343 1.719371 22
31 64 7 16 2.320530 2.322453 31
32 65 7 25 1.909929 1.910155 28
33 53 7 32 1.877506 1.878073 26
34 63 7 38 1.807070 1.807398 27
35 52 10 16 2.340495 2.342061 30
36 115 10 17 1.890686 1.891917 24
37 57 10 24 1.927154 1.927497 26
38 51 10 32 2.017382 2.018454 26
39 114 10 35 2.081204 2.082061 25
40 50 10 37 1.698786 1.698844 27
41 88 11 13 2.624970 2.626446 31
42 104 11 19 1.704834 1.704843 21
43 105 11 20 1.842553 1.843134 23
44 99 11 22 2.006960 2.007455 25
45 110 11 29 1.861059 1.861783 24
46 131 11 33 2.117186 2.118381 26
47 92 12 15 2.338322 2.340188 29
48 109 12 18 1.904753 1.905007 25
49 113 12 30 1.718126 1.718151 21
50 126 12 31 1.804223 1.804546 24
51 101 12 34 1.884268 1.884840 25
52 85 13 36 1.753045 1.753098 25
53 45 14 17 3.075115 3.090070 34
54 68 14 23 3.093918 3.112686 35
55 75 14 28 3.059388 3.076305 33
56 82 14 36 1.634627 1.634631 22
57 86 15 36 1.766429 1.766471 25
58 84 16 36 1.760799 1.760862 25
59 128 17 43 0.983286 0.983553 20
60 129 23 42 0.980901 0.981148 20
61 91 28 44 0.983724 0.983999 21

Timing

Factor
Cpu 132446.36
System 306.04
Elapsed 133508.05


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