GENERAL INFO

Title: /SiMo Si01Mo09O34-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114657
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo9O34Si
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: -8
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 0.34
System 0.03
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.02
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.03
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.47
System 0.01
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -265.4792 eV
Kinetic Energy 350.8477 eV
Coulomb (Steric+OrbInt) Energy -77.0612 eV
XC Energy -320.6427 eV
Solvation -80.0774 eV
Total Bonding Energy -392.4129 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000082834
Orthogonalized Fragments: 0.00041454895012
SCF: 0.00016650015190

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
-27.17952429 -0.03913402 0.00000000 27.17955246

Quadrupole moment

XX YY ZZ XY XZ YZ
74.44421055 20.69638518 0.00000000 -28.42571229 0.00000000 -46.01849826

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.561140 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.699 39.789 188.036 275.524
Internal Energy (kcal.mol-1): 0.889 0.889 112.581 114.358
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 180.885 186.847
G (kJ.mol-1 // kcal.mol-1) -37724.8 // -9016.5

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.304381 -2.990287 -1.864625
Mo -0.521688 3.097297 1.694608
Mo 3.041226 -0.736892 1.932939
Mo -0.033711 -0.083206 -3.596306
Mo 2.445694 2.492559 0.000000
Mo -0.033711 -0.083206 3.596306
Mo 0.304381 -2.990287 1.864625
Mo 3.041226 -0.736892 -1.932939
Mo -0.521688 3.097297 -1.694608
O 0.102234 0.161639 -5.342420
O 3.733918 3.705031 0.000000
O 0.102234 0.161639 5.342420
O 0.515449 -0.750580 -1.373555
O -1.741329 0.031380 0.000000
O 0.350911 1.590412 0.000000
O 0.515449 -0.750580 1.373555
O -1.429291 -3.109336 1.627410
O 0.132575 1.715815 -2.958500
O -1.764532 -0.256450 3.335881
O 2.921390 1.365786 -1.352913
O -2.096517 2.010557 -1.520922
O 3.231400 -0.835624 0.000000
O -2.096517 2.010557 1.520922
O 0.815689 -3.173153 0.000000
O 0.132575 1.715815 2.958500
O -1.429291 -3.109336 -1.627410
O 2.921390 1.365786 1.352913
O -1.764532 -0.256450 -3.335881
O 2.163851 -0.118366 -3.433026
O -1.071814 4.328538 -2.818537
O 1.269405 3.588233 -1.368138
O 0.282136 -2.057936 3.564900
O 2.579334 -2.481291 -2.080693
O -1.004520 3.971182 0.000000
O 2.579334 -2.481291 2.080693
O 0.751721 -4.599208 2.455702
O 2.163851 -0.118366 3.433026
O 0.282136 -2.057936 -3.564900
O 1.269405 3.588233 1.368138
O 0.751721 -4.599208 -2.455702
O 4.734360 -0.702968 -2.431944
O -1.071814 4.328538 2.818537
O 4.734360 -0.702968 2.431944
Si -0.107234 -0.027563 0.000000
H -1.986765 1.112003 0.948868
H -1.986765 1.112003 -0.948868

Total CPs

Type CP Number
3,-3 46
3,-1 66
3,+3 10
3,+1 30

CP type: (3,-3) Atom

CP # x y z rho
1 0.304381 -2.990287 -1.864625 0.1240650E+06
2 -0.521688 3.097297 1.694608 0.1240650E+06
3 3.041226 -0.736892 1.932939 0.1240651E+06
4 -0.033711 -0.083206 -3.596306 0.1240650E+06
5 2.445694 2.492559 0.000000 0.1240650E+06
6 -0.033711 -0.083206 3.596306 0.1240650E+06
7 0.304381 -2.990287 1.864625 0.1240650E+06
8 3.041226 -0.736892 -1.932939 0.1240651E+06
9 -0.521688 3.097297 -1.694608 0.1240650E+06
10 0.102234 0.161639 -5.342420 0.3192911E+03
11 3.733918 3.705031 0.000000 0.3192934E+03
12 0.102234 0.161639 5.342420 0.3192911E+03
13 0.515449 -0.750580 -1.373555 0.3187279E+03
14 -1.741329 0.031380 0.000000 0.3187668E+03
15 0.350911 1.590412 0.000000 0.3187040E+03
16 0.515449 -0.750580 1.373555 0.3187279E+03
17 -1.429291 -3.109336 1.627410 0.3193616E+03
18 0.132575 1.715815 -2.958500 0.3189795E+03
19 -1.764532 -0.256450 3.335881 0.3193733E+03
20 2.921390 1.365786 -1.352913 0.3191300E+03
21 -2.096517 2.010557 -1.520922 0.3188780E+03
22 3.231400 -0.835624 0.000000 0.3189554E+03
23 -2.096517 2.010557 1.520922 0.3188780E+03
24 0.815689 -3.173153 0.000000 0.3189603E+03
25 0.132575 1.715815 2.958500 0.3189795E+03
26 -1.429291 -3.109336 -1.627410 0.3193616E+03
27 2.921390 1.365786 1.352913 0.3191300E+03
28 -1.764532 -0.256450 -3.335881 0.3193733E+03
29 2.163851 -0.118366 -3.433026 0.3191185E+03
30 -1.071814 4.328538 -2.818537 0.3193304E+03
31 1.269405 3.588233 -1.368138 0.3190933E+03
32 0.282136 -2.057936 3.564900 0.3190252E+03
33 2.579334 -2.481291 -2.080693 0.3191920E+03
34 -1.004520 3.971182 0.000000 0.3190338E+03
35 2.579334 -2.481291 2.080693 0.3191920E+03
36 0.751721 -4.599208 2.455702 0.3192853E+03
37 2.163851 -0.118366 3.433026 0.3191185E+03
38 0.282136 -2.057936 -3.564900 0.3190252E+03
39 1.269405 3.588233 1.368138 0.3190933E+03
40 0.751721 -4.599208 -2.455702 0.3192853E+03
41 4.734360 -0.702968 -2.431944 0.3192837E+03
42 -1.071814 4.328538 2.818537 0.3193304E+03
43 4.734360 -0.702968 2.431944 0.3192837E+03
44 -0.107234 -0.027563 0.000000 0.1943380E+04
45 -1.986765 1.112003 0.948868 0.3820728E+00
46 -1.986765 1.112003 -0.948868 0.3820724E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -1.878062 0.869325 -2.420381 0.1000896E-01 0.3932514E-01 0.2851366E-02 0.8145629E+00 0.5201741E-01 0.7888891E-02 -0.5946496E-02 0.1942395E-02
48 -1.900373 0.795554 -0.665460 0.8891190E-01 0.1068121E+00 0.3090689E+00 0.1142683E+02 0.3168598E-02 0.6865719E-01 -0.1106113E+00 -0.4195415E-01
49 -1.900373 0.795554 0.665460 0.8891190E-01 0.1068121E+00 0.3090689E+00 0.1142683E+02 0.3168598E-02 0.6865719E-01 -0.1106113E+00 -0.4195415E-01
50 -1.878062 0.869325 2.420381 0.1000896E-01 0.3932514E-01 0.2851366E-02 0.8145629E+00 0.5201741E-01 0.7888891E-02 -0.5946496E-02 0.1942395E-02
51 -2.009734 1.317361 -1.078888 0.2523185E+00 -0.9950757E+00 0.3221083E+01 -0.6977058E+01 0.7042846E-03 0.1234333E+00 -0.4956354E+00 -0.3722022E+00
52 -2.009734 1.317361 1.078888 0.2523185E+00 -0.9950757E+00 0.3221083E+01 -0.6977058E+01 0.7042846E-03 0.1234333E+00 -0.4956354E+00 -0.3722022E+00
61 -0.621253 -3.052630 1.738014 0.2174767E+00 0.8190167E+00 0.2566705E+01 0.6617212E+01 0.6052546E-02 0.3623197E+00 -0.5198853E+00 -0.1575656E+00
62 -0.621253 -3.052630 -1.738014 0.2174767E+00 0.8190167E+00 0.2566705E+01 0.6617212E+01 0.6052546E-02 0.3623197E+00 -0.5198853E+00 -0.1575656E+00
63 1.752668 -0.735250 -1.637058 0.3008955E-01 0.1131897E+00 0.2833273E-01 0.1772145E+01 0.5705066E-01 0.2722280E-01 -0.2614818E-01 0.1074618E-02
64 1.752668 -0.735250 1.637058 0.3008955E-01 0.1131897E+00 0.2833273E-01 0.1772145E+01 0.5705066E-01 0.2722280E-01 -0.2614818E-01 0.1074618E-02
68 0.407424 -1.837230 1.591901 0.5797616E-01 0.2192975E+00 0.1353127E+00 0.2728948E+01 0.1266869E-01 0.6148506E-01 -0.6814575E-01 -0.6660689E-02
69 0.295340 -2.480999 2.751541 0.1374169E+00 0.5193054E+00 0.9539103E+00 0.4855763E+01 0.5690687E-01 0.1916186E+00 -0.2534108E+00 -0.6179221E-01
70 0.295340 -2.480999 -2.751541 0.1374169E+00 0.5193054E+00 0.9539103E+00 0.4855763E+01 0.5690687E-01 0.1916186E+00 -0.2534108E+00 -0.6179221E-01
71 0.407424 -1.837230 -1.591901 0.5797616E-01 0.2192975E+00 0.1353127E+00 0.2728948E+01 0.1266869E-01 0.6148506E-01 -0.6814575E-01 -0.6660689E-02
85 1.817035 3.055629 -0.708138 0.9018889E-01 0.3525563E+00 0.3858439E+00 0.3545191E+01 0.3672194E-01 0.1108377E+00 -0.1335363E+00 -0.2269862E-01
86 1.817035 3.055629 0.708138 0.9018889E-01 0.3525563E+00 0.3858439E+00 0.3545191E+01 0.3672194E-01 0.1108377E+00 -0.1335363E+00 -0.2269862E-01
87 2.690433 1.882993 -0.711949 0.1791318E+00 0.7241381E+00 0.1786594E+01 0.5416845E+01 0.3605645E-01 0.2841290E+00 -0.3872235E+00 -0.1030945E+00
89 2.690433 1.882993 0.711949 0.1791318E+00 0.7241381E+00 0.1786594E+01 0.5416845E+01 0.3605645E-01 0.2841290E+00 -0.3872235E+00 -0.1030945E+00
92 3.943772 -0.718672 -2.199367 0.2115056E+00 0.7678919E+00 0.2341825E+01 0.6737772E+01 0.3584731E-02 0.3435603E+00 -0.4951477E+00 -0.1515874E+00
93 3.943772 -0.718672 2.199367 0.2115056E+00 0.7678919E+00 0.2341825E+01 0.6737772E+01 0.3584731E-02 0.3435603E+00 -0.4951477E+00 -0.1515874E+00
94 -0.086447 2.307972 -0.832397 0.4349893E-01 0.1655076E+00 0.6844348E-01 0.2240059E+01 0.3951411E-01 0.4303239E-01 -0.4468788E-01 -0.1655484E-02
95 -0.086447 2.307972 0.832397 0.4349893E-01 0.1655076E+00 0.6844348E-01 0.2240059E+01 0.3951411E-01 0.4303239E-01 -0.4468788E-01 -0.1655484E-02
96 -0.185372 2.356956 2.348489 0.1192412E+00 0.4852065E+00 0.7431580E+00 0.4102644E+01 0.1626985E-01 0.1638106E+00 -0.2063197E+00 -0.4250902E-01
97 -0.185372 2.356956 -2.348489 0.1192412E+00 0.4852065E+00 0.7431580E+00 0.4102644E+01 0.1626985E-01 0.1638106E+00 -0.2063197E+00 -0.4250902E-01
101 1.492926 1.583896 -2.086502 0.5537460E-02 0.2216923E-01 0.6937741E-03 0.5387411E+00 0.2491462E+01 0.4192517E-02 -0.2842726E-02 0.1349791E-02
104 1.492926 1.583896 2.086502 0.5537460E-02 0.2216923E-01 0.6937741E-03 0.5387411E+00 0.2491462E+01 0.4192517E-02 -0.2842726E-02 0.1349791E-02
105 1.369406 2.011272 -0.000000 0.6088094E-01 0.2322006E+00 0.1546617E+00 0.2796096E+01 0.2023136E-01 0.6575239E-01 -0.7345464E-01 -0.7702248E-02
107 0.047420 0.861774 -3.243950 0.1408882E+00 0.5756783E+00 0.1075315E+01 0.4566231E+01 0.1709043E-01 0.2054747E+00 -0.2670299E+00 -0.6155515E-01
108 0.047420 0.861774 3.243950 0.1408882E+00 0.5756783E+00 0.1075315E+01 0.4566231E+01 0.1709043E-01 0.2054747E+00 -0.2670299E+00 -0.6155515E-01
109 2.785133 -1.661742 -2.007125 0.1894283E+00 0.7056661E+00 0.1887244E+01 0.6101295E+01 0.4884005E-01 0.2970059E+00 -0.4175952E+00 -0.1205894E+00
110 2.785133 -1.661742 2.007125 0.1894283E+00 0.7056661E+00 0.1887244E+01 0.6101295E+01 0.4884005E-01 0.2970059E+00 -0.4175952E+00 -0.1205894E+00
111 2.561001 -0.404165 -2.719161 0.1737631E+00 0.6540705E+00 0.1578111E+01 0.5700566E+01 0.4763272E-01 0.2643689E+00 -0.3652202E+00 -0.1008513E+00
112 3.127877 -0.778646 -0.910655 0.1298441E+00 0.5487888E+00 0.9278345E+00 0.4180662E+01 0.8077206E-02 0.1870607E+00 -0.2369241E+00 -0.4986346E-01
113 3.127877 -0.778646 0.910655 0.1298441E+00 0.5487888E+00 0.9278345E+00 0.4180662E+01 0.8077206E-02 0.1870607E+00 -0.2369241E+00 -0.4986346E-01
114 2.561001 -0.404165 2.719161 0.1737631E+00 0.6540705E+00 0.1578111E+01 0.5700566E+01 0.4763272E-01 0.2643689E+00 -0.3652202E+00 -0.1008513E+00
116 0.087473 0.636525 -0.000000 0.1296998E+00 0.6508840E+00 0.1316190E+01 0.3518371E+01 0.5244304E-02 0.2038995E+00 -0.2450779E+00 -0.4117847E-01
117 0.546252 -3.846752 -2.180841 0.2081501E+00 0.7820850E+00 0.2327354E+01 0.6441498E+01 0.1926287E-01 0.3402558E+00 -0.4849903E+00 -0.1447345E+00
118 0.565907 -3.072497 -0.877322 0.1316200E+00 0.5387019E+00 0.9318746E+00 0.4356468E+01 0.4307605E-02 0.1875685E+00 -0.2404616E+00 -0.5289306E-01
119 0.565907 -3.072497 0.877322 0.1316200E+00 0.5387019E+00 0.9318746E+00 0.4356468E+01 0.4307605E-02 0.1875685E+00 -0.2404616E+00 -0.5289306E-01
120 0.546252 -3.846752 2.180841 0.2081501E+00 0.7820850E+00 0.2327354E+01 0.6441498E+01 0.1926287E-01 0.3402558E+00 -0.4849903E+00 -0.1447345E+00
121 1.480977 -2.707158 -1.973140 0.5118967E-01 0.2022127E+00 0.1082025E+00 0.2404964E+01 0.1233491E-01 0.5396522E-01 -0.5737725E-01 -0.3412034E-02
122 3.128842 3.142230 0.000000 0.2092704E+00 0.7876358E+00 0.2358598E+01 0.6453579E+01 0.3557274E-02 0.3430672E+00 -0.4892255E+00 -0.1461583E+00
124 -1.337817 2.505916 -1.584998 0.1442299E+00 0.5522748E+00 0.1062620E+01 0.4949374E+01 0.8912851E-01 0.2059381E+00 -0.2738074E+00 -0.6786936E-01
125 -1.337817 2.505916 1.584998 0.1442299E+00 0.5522748E+00 0.1062620E+01 0.4949374E+01 0.8912851E-01 0.2059381E+00 -0.2738074E+00 -0.6786936E-01
126 -0.768383 3.541966 0.793542 0.1277081E+00 0.4923210E+00 0.8181735E+00 0.4533101E+01 0.5272474E-01 0.1750427E+00 -0.2270052E+00 -0.5196246E-01
127 -0.768383 3.541966 -0.793542 0.1277081E+00 0.4923210E+00 0.8181735E+00 0.4533101E+01 0.5272474E-01 0.1750427E+00 -0.2270052E+00 -0.5196246E-01
130 0.237095 -0.410235 2.445293 0.4788914E-01 0.1789947E+00 0.8590645E-01 0.2431279E+01 0.1762448E-01 0.4796519E-01 -0.5118172E-01 -0.3216525E-02
131 1.111073 -0.106897 3.492970 0.7136072E-01 0.2860995E+00 0.2339798E+00 0.2957069E+01 0.1765812E-01 0.8293392E-01 -0.9434296E-01 -0.1140904E-01
132 1.111073 -0.106897 -3.492970 0.7136072E-01 0.2860995E+00 0.2339798E+00 0.2957069E+01 0.1765812E-01 0.8293392E-01 -0.9434296E-01 -0.1140904E-01
133 0.428442 3.339608 1.509646 0.1571485E+00 0.6015506E+00 0.1280276E+01 0.5242337E+01 0.6356507E-01 0.2316556E+00 -0.3129235E+00 -0.8126791E-01
135 1.480977 -2.707158 1.973140 0.5118967E-01 0.2022127E+00 0.1082025E+00 0.2404964E+01 0.1233491E-01 0.5396522E-01 -0.5737725E-01 -0.3412034E-02
137 2.970093 0.355872 -1.617855 0.7272739E-01 0.2951812E+00 0.2477921E+00 0.2958157E+01 0.8932453E-02 0.8557986E-01 -0.9736444E-01 -0.1178457E-01
138 2.970093 0.355872 1.617855 0.7272739E-01 0.2951812E+00 0.2477921E+00 0.2958157E+01 0.8932453E-02 0.8557986E-01 -0.9736444E-01 -0.1178457E-01
139 -0.814828 3.754015 -2.293124 0.2163290E+00 0.8047539E+00 0.2508139E+01 0.6675360E+01 0.2097359E-02 0.3579599E+00 -0.5147313E+00 -0.1567714E+00
140 -0.814828 3.754015 2.293124 0.2163290E+00 0.8047539E+00 0.2508139E+01 0.6675360E+01 0.2097359E-02 0.3579599E+00 -0.5147313E+00 -0.1567714E+00
141 0.041004 0.045846 4.527362 0.2097502E+00 0.7811409E+00 0.2353202E+01 0.6532124E+01 0.1650354E-01 0.3427947E+00 -0.4903042E+00 -0.1475095E+00
142 0.041004 0.045846 -4.527362 0.2097502E+00 0.7811409E+00 0.2353202E+01 0.6532124E+01 0.1650354E-01 0.3427947E+00 -0.4903042E+00 -0.1475095E+00
143 0.237095 -0.410235 -2.445293 0.4788914E-01 0.1789947E+00 0.8590645E-01 0.2431279E+01 0.1762448E-01 0.4796519E-01 -0.5118172E-01 -0.3216525E-02
144 0.149039 -0.328828 -0.564450 0.1328346E+00 0.6719194E+00 0.1403542E+01 0.3546620E+01 0.1162792E-01 0.2112800E+00 -0.2545802E+00 -0.4330018E-01
145 0.149039 -0.328828 0.564450 0.1328346E+00 0.6719194E+00 0.1403542E+01 0.3546620E+01 0.1162792E-01 0.2112800E+00 -0.2545802E+00 -0.4330018E-01
146 0.137072 -1.119021 -3.559680 0.1184318E+00 0.4473276E+00 0.6877336E+00 0.4399819E+01 0.3848884E-01 0.1565613E+00 -0.2012907E+00 -0.4472938E-01
147 0.137072 -1.119021 3.559680 0.1184318E+00 0.4473276E+00 0.6877336E+00 0.4399819E+01 0.3848884E-01 0.1565613E+00 -0.2012907E+00 -0.4472938E-01
148 -0.956541 -0.178299 -3.454653 0.2145457E+00 0.8272358E+00 0.2534291E+01 0.6404969E+01 0.1340820E-01 0.3586401E+00 -0.5104713E+00 -0.1518312E+00
149 -0.783300 -0.002146 0.000000 0.1473282E+00 0.7913581E+00 0.1851932E+01 0.3578628E+01 0.4629079E-03 0.2498920E+00 -0.3019445E+00 -0.5205249E-01
150 -0.956541 -0.178299 3.454653 0.2145457E+00 0.8272358E+00 0.2534291E+01 0.6404969E+01 0.1340820E-01 0.3586401E+00 -0.5104713E+00 -0.1518312E+00
152 0.428442 3.339608 -1.509646 0.1571485E+00 0.6015506E+00 0.1280276E+01 0.5242337E+01 0.6356507E-01 0.2316556E+00 -0.3129235E+00 -0.8126791E-01

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
53 -0.974320 0.527578 1.781419 0.4669549E-02 0.1851315E-01 0.1501386E-03 0.4855767E+00 -0.6963363E+00 0.3460089E-02 -0.2291891E-02 0.1168197E-02
60 -0.974320 0.527578 -1.781419 0.4669549E-02 0.1851315E-01 0.1501386E-03 0.4855767E+00 -0.6963363E+00 0.3460089E-02 -0.2291891E-02 0.1168197E-02
78 1.412902 -1.406047 -2.659276 0.1097206E-01 0.4725976E-01 0.9730063E-03 0.7899549E+00 -0.5984635E+00 0.9432171E-02 -0.7049403E-02 0.2382768E-02
80 1.412902 -1.406047 2.659276 0.1097206E-01 0.4725976E-01 0.9730063E-03 0.7899549E+00 -0.5984635E+00 0.9432171E-02 -0.7049403E-02 0.2382768E-02
81 1.202503 1.003583 1.691723 0.4166586E-02 0.1719356E-01 0.1269048E-03 0.4323957E+00 -0.4501355E+00 0.3175361E-02 -0.2052332E-02 0.1123029E-02
82 1.202503 1.003583 -1.691723 0.4166586E-02 0.1719356E-01 0.1269048E-03 0.4323957E+00 -0.4501355E+00 0.3175361E-02 -0.2052332E-02 0.1123029E-02
106 1.808258 0.302620 0.000000 0.4411445E-02 0.1688929E-01 0.1334626E-03 0.4841389E+00 -0.5951170E+00 0.3155579E-02 -0.2088837E-02 0.1066742E-02
123 -1.384347 2.055714 -0.000000 0.7511658E-02 0.3271383E-01 0.5054313E-03 0.6068875E+00 -0.6041273E+00 0.6279538E-02 -0.4380620E-02 0.1898918E-02
136 1.636903 -1.614708 -0.000000 0.4201835E-02 0.1753191E-01 0.1676920E-03 0.4300468E+00 -0.2201994E+00 0.3236132E-02 -0.2089287E-02 0.1146845E-02
151 0.508000 3.336208 0.000000 0.1181331E-01 0.5292072E-01 0.1346251E-02 0.7978851E+00 -0.9068771E+00 0.1057948E-01 -0.7928780E-02 0.2650699E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.387287 1.065221 2.528600 0.8511041E-02 0.3769154E-01 0.1181735E-02 0.6486450E+00 -0.1491202E+01 0.7300608E-02 -0.5178331E-02 0.2122277E-02
55 -1.387287 1.065221 -2.528600 0.8511041E-02 0.3769154E-01 0.1181735E-02 0.6486450E+00 -0.1491202E+01 0.7300608E-02 -0.5178331E-02 0.2122277E-02
56 -0.973971 1.417639 -0.664684 0.1421786E-01 0.6011384E-01 0.3305514E-02 0.9565237E+00 -0.1635116E+01 0.1241482E-01 -0.9801179E-02 0.2613640E-02
57 0.173089 0.912161 -1.564496 0.8297820E-02 0.3270482E-01 0.8158994E-03 0.7165965E+00 -0.1397543E+01 0.6427310E-02 -0.4678415E-02 0.1748895E-02
58 0.173089 0.912161 1.564496 0.8297820E-02 0.3270482E-01 0.8158994E-03 0.7165965E+00 -0.1397543E+01 0.6427310E-02 -0.4678415E-02 0.1748895E-02
59 -0.973971 1.417639 0.664684 0.1421786E-01 0.6011384E-01 0.3305514E-02 0.9565237E+00 -0.1635116E+01 0.1241482E-01 -0.9801179E-02 0.2613640E-02
65 1.613356 -0.654091 0.000000 0.7233710E-02 0.2784187E-01 0.6403061E-03 0.6696531E+00 -0.1486300E+01 0.5417162E-02 -0.3873855E-02 0.1543306E-02
66 1.451341 -1.702565 -1.737544 0.1989007E-01 0.7146187E-01 0.6657628E-02 0.1407989E+01 -0.3172056E+01 0.1610271E-01 -0.1433995E-01 0.1762758E-02
67 1.451341 -1.702565 1.737544 0.1989007E-01 0.7146187E-01 0.6657628E-02 0.1407989E+01 -0.3172056E+01 0.1610271E-01 -0.1433995E-01 0.1762758E-02
72 0.316175 -1.222234 2.541399 0.2868698E-01 0.1124362E+00 0.1673857E-01 0.1647586E+01 -0.3423734E+01 0.2645806E-01 -0.2480706E-01 0.1651002E-02
73 0.316175 -1.222234 -2.541399 0.2868698E-01 0.1124362E+00 0.1673857E-01 0.1647586E+01 -0.3423734E+01 0.2645806E-01 -0.2480706E-01 0.1651002E-02
74 1.501991 0.594659 -0.945460 0.6714236E-02 0.2602537E-01 0.5258414E-03 0.6327185E+00 -0.1413362E+01 0.5023676E-02 -0.3541009E-02 0.1482667E-02
75 1.501991 0.594659 0.945460 0.6714236E-02 0.2602537E-01 0.5258414E-03 0.6327185E+00 -0.1413362E+01 0.5023676E-02 -0.3541009E-02 0.1482667E-02
76 0.489269 -1.670532 -0.000000 0.1031378E-01 0.4255172E-01 0.1414132E-02 0.7913936E+00 -0.1423994E+01 0.8495085E-02 -0.6352240E-02 0.2142845E-02
77 1.542981 -1.513265 -2.874440 0.1118757E-01 0.4890955E-01 0.1534432E-02 0.7884588E+00 -0.1213464E+01 0.9758391E-02 -0.7289393E-02 0.2468997E-02
79 1.542981 -1.513265 2.874440 0.1118757E-01 0.4890955E-01 0.1534432E-02 0.7884588E+00 -0.1213464E+01 0.9758391E-02 -0.7289393E-02 0.2468997E-02
83 1.248200 -0.421499 -2.448148 0.2165946E-01 0.8208175E-01 0.9398812E-02 0.1412904E+01 -0.4957114E+01 0.1851253E-01 -0.1650462E-01 0.2007911E-02
84 1.248200 -0.421499 2.448148 0.2165946E-01 0.8208175E-01 0.9398812E-02 0.1412904E+01 -0.4957114E+01 0.1851253E-01 -0.1650462E-01 0.2007911E-02
88 2.988591 0.619244 0.000000 0.1244809E-01 0.5826485E-01 0.2437869E-02 0.7907590E+00 -0.1338182E+01 0.1163054E-01 -0.8694859E-02 0.2935677E-02
90 1.451086 1.720956 -1.991706 0.5518709E-02 0.2278708E-01 0.5960530E-03 0.5211792E+00 -0.3156508E+01 0.4292686E-02 -0.2888602E-02 0.1404084E-02
91 1.451086 1.720956 1.991706 0.5518709E-02 0.2278708E-01 0.5960530E-03 0.5211792E+00 -0.3156508E+01 0.4292686E-02 -0.2888602E-02 0.1404084E-02
98 -0.336276 2.750407 0.000000 0.2341793E-01 0.8330195E-01 0.9314395E-02 0.1585643E+01 -0.3434644E+01 0.1938729E-01 -0.1794910E-01 0.1438196E-02
99 0.869068 2.558980 -0.658137 0.2749147E-01 0.1097045E+00 0.1721270E-01 0.1572963E+01 -0.6036997E+01 0.2547414E-01 -0.2352214E-01 0.1951996E-02
100 0.869068 2.558980 0.658137 0.2749147E-01 0.1097045E+00 0.1721270E-01 0.1572963E+01 -0.6036997E+01 0.2547414E-01 -0.2352214E-01 0.1951996E-02
102 1.586971 1.264739 -2.306748 0.5351401E-02 0.2173614E-01 0.4784899E-03 0.5190510E+00 -0.1913671E+01 0.4092780E-02 -0.2751525E-02 0.1341255E-02
103 1.586971 1.264739 2.306748 0.5351401E-02 0.2173614E-01 0.4784899E-03 0.5190510E+00 -0.1913671E+01 0.4092780E-02 -0.2751525E-02 0.1341255E-02
115 -1.710134 2.356286 0.000000 0.7967952E-02 0.3464815E-01 0.9286320E-03 0.6321852E+00 -0.1364828E+01 0.6687360E-02 -0.4712683E-02 0.1974677E-02
128 -1.309319 -0.024355 1.714161 0.5166699E-02 0.1970252E-01 0.3523035E-03 0.5400658E+00 -0.1586293E+01 0.3727114E-02 -0.2528598E-02 0.1198516E-02
129 -1.309319 -0.024355 -1.714161 0.5166699E-02 0.1970252E-01 0.3523035E-03 0.5400658E+00 -0.1586293E+01 0.3727114E-02 -0.2528598E-02 0.1198516E-02
134 0.520064 3.427738 -0.000000 0.1182253E-01 0.5346798E-01 0.1572010E-02 0.7907461E+00 -0.1074798E+01 0.1067298E-01 -0.7978964E-02 0.2694015E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 71 1 13 2.302604 2.303392 27
2 118 1 24 1.942087 1.942640 23
3 62 1 26 1.753871 1.753888 21
4 121 1 33 2.341190 2.341713 27
5 70 1 39 1.939254 1.939867 23
6 117 1 41 1.771472 1.771524 22
7 142 2 5 1.768430 1.768451 21
8 95 3 15 2.429779 2.430427 27
9 125 3 23 1.921265 1.922490 23
10 96 3 25 1.983426 1.984031 23
11 126 3 34 1.966849 1.967381 23
12 133 3 40 1.885634 1.886321 25
13 140 3 43 1.755509 1.755522 22
14 64 4 16 2.587015 2.587500 29
15 113 4 22 1.944779 1.945390 23
16 138 4 27 2.184501 2.185161 25
17 110 4 35 1.810554 1.810750 23
18 114 4 38 1.844619 1.845135 22
19 93 4 44 1.765463 1.765514 26
20 143 5 13 2.384866 2.385794 27
21 107 5 18 1.915965 1.916529 23
22 148 5 28 1.758856 1.758937 22
23 132 5 29 2.203900 2.204599 27
24 146 5 39 2.000075 2.000744 23
25 122 6 8 1.769071 1.769143 23
26 105 6 15 2.280786 2.281393 30
27 87 6 20 1.823809 1.824243 23
28 89 6 27 1.823809 1.824243 23
29 85 6 31 2.110913 2.111452 26
30 86 6 40 2.110913 2.111451 27
31 141 7 9 1.768430 1.768450 21
32 130 7 16 2.384866 2.385793 27
33 150 7 19 1.758856 1.758941 22
34 108 7 25 1.915965 1.916528 23
35 147 7 32 2.000075 2.000742 23
36 131 7 38 2.203900 2.204598 27
37 68 10 16 2.302604 2.303390 27
38 61 10 17 1.753871 1.753889 21
39 119 10 24 1.942087 1.942642 24
40 69 10 32 1.939254 1.939866 23
41 135 10 35 2.341190 2.341713 27
42 120 10 37 1.771472 1.771527 23
43 63 11 13 2.587015 2.587502 29
44 137 11 20 2.184501 2.185196 26
45 112 11 22 1.944779 1.945390 23
46 111 11 29 1.844619 1.845135 22
47 109 11 33 1.810554 1.810750 23
48 92 11 42 1.765463 1.765512 23
49 94 12 15 2.429779 2.430427 27
50 97 12 18 1.983426 1.984032 23
51 124 12 21 1.921265 1.922492 23
52 139 12 30 1.755509 1.755524 21
53 152 12 31 1.885634 1.886317 23
54 127 12 34 1.966849 1.967382 23
55 144 13 36 1.672466 1.672496 23
56 149 14 36 1.635158 1.635180 20
57 49 14 45 1.458882 1.460003 23
58 48 14 46 1.458882 1.460002 24
59 116 15 36 1.681588 1.681656 21
60 145 16 36 1.672466 1.672495 22
61 101 18 20 3.236961 3.243458 35
62 50 19 23 2.922945 2.926432 31
63 47 21 28 2.922945 2.926432 31
64 51 21 46 1.070836 1.070947 19
65 52 23 45 1.070836 1.070945 17
66 104 25 27 3.236961 3.243458 35

Timing

Factor
Cpu 19213.45
System 233.22
Elapsed 19801.75


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