GENERAL INFO

Title: /PMoW P01Mo00W09O31-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115120
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O31PW9
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: -1
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 0.36
System 0.01
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.58
System 0.04
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -324.3525 eV
Kinetic Energy 310.6263 eV
Coulomb (Steric+OrbInt) Energy -40.2343 eV
XC Energy -298.6124 eV
Solvation -2.7715 eV
Total Bonding Energy -355.3444 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000050927
Orthogonalized Fragments: 0.00049889808585
SCF: 0.00034458639011

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
-2.67782798 7.83992022 7.18542167 10.96655808

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.45190987 -27.51591099 -3.53749836 -0.54536439 11.93044029 24.99727426

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.443167 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.911 40.808 195.619 285.337
Internal Energy (kcal.mol-1): 0.889 0.889 110.566 112.343
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 173.896 179.858
G (kJ.mol-1 // kcal.mol-1) -34168.9 // -8166.6

QTAIM

Geometry in the CP search

Atom x y z
W 0.650521 -2.776307 2.157963
W -0.786805 3.665927 -0.596566
W 3.442732 0.600029 0.370148
W -2.118627 -2.047802 0.220643
W 1.140163 1.354055 -2.403754
W 2.163686 3.400905 1.788040
W 2.028573 0.468965 3.571992
W 1.285174 -2.116793 -1.087658
W -2.210386 0.950989 -2.132009
O -3.046553 -3.333253 -0.475206
O 1.937955 1.559306 -3.910030
O 2.769418 4.951011 2.208356
O -0.092679 -0.927742 0.648190
O -1.302814 0.967410 1.932912
O -0.396174 1.330876 -0.466778
O 1.242910 1.089111 1.439506
O 0.359604 0.844286 4.384189
O -2.346192 -0.591105 -1.104891
O 2.169109 -3.170733 -2.123491
O 1.116732 -0.575041 -2.161703
O 5.088819 0.480275 -0.105921
O 2.748845 -1.007449 -0.155109
O -1.959414 3.659387 0.891833
O 1.381150 -1.293909 3.062075
O 0.731138 3.770083 0.626830
O -0.959405 5.276075 -1.140267
O 2.556065 1.423756 -1.195583
O -3.207277 -1.366952 1.381725
O -0.404332 -2.730897 -1.150794
O -3.517155 0.840757 -3.242402
O -0.731644 0.925850 -3.185857
O 2.260514 2.450815 3.389933
O 1.607561 -3.161776 0.663690
O -2.234425 2.749332 -1.616228
O 3.509323 0.294149 2.239126
O 2.993955 0.149331 4.944993
O 3.515175 2.638586 0.866303
O -1.094931 -3.076329 1.637301
O 0.453490 3.090778 -2.054097
O 0.982517 -4.094726 3.207246
P -0.224560 0.640107 0.969613
H -2.431260 4.492357 1.104584
H 0.309601 0.804104 5.362851

Total CPs

Type CP Number
3,-3 43
3,+1 21
3,-1 60
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 0.650521 -2.776307 2.157963 0.4361415E+07
2 -0.786805 3.665927 -0.596566 0.4361414E+07
3 3.442732 0.600029 0.370148 0.4361414E+07
4 -2.118627 -2.047802 0.220643 0.4361414E+07
5 1.140163 1.354055 -2.403754 0.4361414E+07
6 2.163686 3.400905 1.788040 0.4361415E+07
7 2.028573 0.468965 3.571992 0.4361414E+07
8 1.285174 -2.116793 -1.087658 0.4361414E+07
9 -2.210386 0.950989 -2.132009 0.4361415E+07
10 -3.046553 -3.333253 -0.475206 0.3193866E+03
11 1.937955 1.559306 -3.910030 0.3194553E+03
12 2.769418 4.951011 2.208356 0.3194525E+03
13 -0.092679 -0.927742 0.648190 0.3187992E+03
14 -1.302814 0.967410 1.932912 0.3190835E+03
15 -0.396174 1.330876 -0.466778 0.3187766E+03
16 1.242910 1.089111 1.439506 0.3187771E+03
17 0.359604 0.844286 4.384189 0.3187633E+03
18 -2.346192 -0.591105 -1.104891 0.3187831E+03
19 2.169109 -3.170733 -2.123491 0.3194235E+03
20 1.116732 -0.575041 -2.161703 0.3188557E+03
21 5.088819 0.480275 -0.105921 0.3194491E+03
22 2.748845 -1.007449 -0.155109 0.3189491E+03
23 -1.959414 3.659387 0.891833 0.3187607E+03
24 1.381150 -1.293909 3.062075 0.3187915E+03
25 0.731138 3.770083 0.626830 0.3187962E+03
26 -0.959405 5.276075 -1.140267 0.3195053E+03
27 2.556065 1.423756 -1.195583 0.3188937E+03
28 -3.207277 -1.366952 1.381725 0.3194113E+03
29 -0.404332 -2.730897 -1.150794 0.3191452E+03
30 -3.517155 0.840757 -3.242402 0.3194410E+03
31 -0.731644 0.925850 -3.185857 0.3190615E+03
32 2.260514 2.450815 3.389933 0.3189884E+03
33 1.607561 -3.161776 0.663690 0.3190500E+03
34 -2.234425 2.749332 -1.616228 0.3189834E+03
35 3.509323 0.294149 2.239126 0.3189931E+03
36 2.993955 0.149331 4.944993 0.3195048E+03
37 3.515175 2.638586 0.866303 0.3190930E+03
38 -1.094931 -3.076329 1.637301 0.3189767E+03
39 0.453490 3.090778 -2.054097 0.3189972E+03
40 0.982517 -4.094726 3.207246 0.3194474E+03
41 -0.224560 0.640107 0.969613 0.2439651E+04
42 -2.431260 4.492357 1.104584 0.4513670E+00
43 0.309601 0.804104 5.362851 0.4511512E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
44 -0.505698 -1.993634 1.182558 0.2844354E-01 0.1154650E+00 0.1954002E-01 0.1581741E+01 -0.9921079E+01 0.2685400E-01 -0.2484174E-01 0.2012260E-02
48 -0.573281 -1.835189 -0.161416 0.2558853E-01 0.9679282E-01 0.1143284E-01 0.1581899E+01 -0.2463289E+01 0.2251199E-01 -0.2082578E-01 0.1686214E-02
49 0.750720 -1.994723 0.521697 0.2090643E-01 0.7348858E-01 0.6404321E-02 0.1487738E+01 -0.2368375E+01 0.1680359E-01 -0.1523503E-01 0.1568559E-02
51 1.432788 -0.306319 0.504829 0.7983865E-02 0.3317084E-01 0.8205569E-03 0.6625399E+00 -0.1375610E+01 0.6444182E-02 -0.4595654E-02 0.1848528E-02
53 0.142860 2.047342 -1.328860 0.2999070E-01 0.1219848E+00 0.2112534E-01 0.1635378E+01 -0.5797517E+01 0.2864294E-01 -0.2678968E-01 0.1853263E-02
54 0.118265 0.811614 2.848632 0.6990528E-02 0.3005461E-01 0.7920045E-03 0.5859834E+00 -0.1561080E+01 0.5742915E-02 -0.3972176E-02 0.1770738E-02
58 -0.445650 1.150475 -1.803085 0.2208970E-01 0.7919728E-01 0.7702892E-02 0.1513164E+01 -0.2578731E+01 0.1819282E-01 -0.1658631E-01 0.1606504E-02
59 0.373274 -0.129816 -0.761345 0.7729482E-02 0.3182792E-01 0.7484238E-03 0.6542176E+00 -0.1366468E+01 0.6172253E-02 -0.4387525E-02 0.1784727E-02
61 1.473632 2.488206 -0.322283 0.4102154E-02 0.1691335E-01 0.2563288E-03 0.4282888E+00 -0.1486981E+01 0.3120717E-02 -0.2013096E-02 0.1107621E-02
66 1.998308 -0.968389 1.435646 0.4071125E-02 0.1666783E-01 0.2436644E-03 0.4291324E+00 -0.1415530E+01 0.3076002E-02 -0.1985045E-02 0.1090957E-02
71 2.100606 -0.044344 -1.133060 0.1204162E-01 0.5970781E-01 0.2403475E-02 0.7301134E+00 -0.1266164E+01 0.1176770E-01 -0.8608441E-02 0.3159256E-02
72 -1.181709 -0.088140 -0.264098 0.1076804E-01 0.4671336E-01 0.1753659E-02 0.7745806E+00 -0.1443850E+01 0.9293195E-02 -0.6908051E-02 0.2385144E-02
75 2.423250 0.697736 1.600512 0.2932573E-01 0.1168403E+00 0.1893028E-01 0.1644758E+01 -0.4520720E+01 0.2748063E-01 -0.2575119E-01 0.1729443E-02
82 -1.217013 2.285731 0.861575 0.6935472E-02 0.2951558E-01 0.7566328E-03 0.5888733E+00 -0.1546758E+01 0.5643469E-02 -0.3908043E-02 0.1735426E-02
84 -1.330482 1.934730 -1.085509 0.2783021E-01 0.1109269E+00 0.1750210E-01 0.1587707E+01 -0.6002943E+01 0.2582613E-01 -0.2392053E-01 0.1905597E-02
89 0.798994 -0.432356 1.926661 0.1017933E-01 0.4395020E-01 0.1533181E-02 0.7496363E+00 -0.1434731E+01 0.8697812E-02 -0.6408073E-02 0.2289739E-02
92 1.262329 1.214719 -0.213957 0.8033090E-02 0.3321566E-01 0.8100768E-03 0.6684589E+00 -0.1360324E+01 0.6461081E-02 -0.4618247E-02 0.1842834E-02
95 1.754945 1.883788 2.292967 0.2766999E-01 0.1095660E+00 0.1683298E-01 0.1592034E+01 -0.5190249E+01 0.2552903E-01 -0.2366656E-01 0.1862469E-02
102 -1.870324 -0.402822 1.283098 0.7888269E-02 0.2901867E-01 0.9784960E-03 0.7422870E+00 -0.2557125E+01 0.5733953E-02 -0.4213238E-02 0.1520715E-02
103 0.448702 2.252555 0.616996 0.1003824E-01 0.4345376E-01 0.1481612E-02 0.7407667E+00 -0.1422441E+01 0.8583506E-02 -0.6303572E-02 0.2279934E-02
113 2.398286 1.741836 1.109903 0.2091049E-01 0.7332159E-01 0.6412821E-02 0.1491609E+01 -0.2393895E+01 0.1677723E-01 -0.1522406E-01 0.1553168E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -1.557042 -2.574920 0.961625 0.1135306E+00 0.4488646E+00 0.6646844E+00 0.4086512E+01 0.2092729E-01 0.1512395E+00 -0.1902629E+00 -0.3902339E-01
46 -1.082192 -1.445486 0.441382 0.5387079E-01 0.2010313E+00 0.1114938E+00 0.2633935E+01 0.2108095E-01 0.5556786E-01 -0.6087789E-01 -0.5310030E-02
47 -1.209783 -2.388442 -0.485870 0.5982589E-01 0.2332489E+00 0.1516493E+00 0.2703599E+01 0.2598818E-01 0.6515028E-01 -0.7198835E-01 -0.6838067E-02
50 -0.166337 0.009562 0.839095 0.1819882E+00 0.5320694E+00 0.1517496E+01 0.7569209E+01 0.1231855E-01 0.2564842E+00 -0.3799511E+00 -0.1234669E+00
52 -0.404568 0.875997 3.143006 0.8386995E-02 0.3542532E-01 0.2286490E-02 0.6734572E+00 0.2151089E+00 0.6898281E-02 -0.4940230E-02 0.1958050E-02
55 -0.290848 0.914412 0.388984 0.1826843E+00 0.5450729E+00 0.1564376E+01 0.7435791E+01 0.7283418E-02 0.2597225E+00 -0.3831768E+00 -0.1234543E+00
56 -0.666601 0.774368 1.364631 0.2371335E+00 0.1153419E+01 0.4100473E+01 0.5427680E+01 0.2461150E-02 0.4530859E+00 -0.6178172E+00 -0.1647313E+00
57 0.144979 1.128713 -2.788468 0.1013098E+00 0.4076322E+00 0.5188393E+00 0.3721895E+01 0.1973400E-01 0.1311539E+00 -0.1603997E+00 -0.2924582E-01
60 -0.130120 3.338243 -1.359084 0.1245416E+00 0.5002333E+00 0.8159601E+00 0.4278565E+01 0.3092444E-01 0.1725506E+00 -0.2200429E+00 -0.4749227E-01
62 -0.584253 2.457446 -0.499061 0.5181786E-01 0.1959480E+00 0.1021940E+00 0.2532823E+01 0.2529070E-01 0.5333724E-01 -0.5768747E-01 -0.4350230E-02
63 0.018725 3.709106 0.054517 0.1336991E+00 0.5670189E+00 0.1018678E+01 0.4248442E+01 0.3348641E-01 0.1948759E+00 -0.2479971E+00 -0.5312121E-01
64 1.441691 -2.646732 -0.152921 0.1033381E+00 0.4144765E+00 0.5433673E+00 0.3783389E+01 0.2679486E-01 0.1344180E+00 -0.1652169E+00 -0.3079887E-01
65 1.157980 -2.973878 1.348778 0.1969730E+00 0.7411527E+00 0.2103880E+01 0.6199878E+01 0.5484103E-01 0.3149861E+00 -0.4446841E+00 -0.1296979E+00
67 1.037600 -1.979045 2.633807 0.1585647E+00 0.6815335E+00 0.1471500E+01 0.4696817E+01 0.1749190E-01 0.2469655E+00 -0.3235476E+00 -0.7658212E-01
68 1.197273 -1.283753 -1.646758 0.1586426E+00 0.6687360E+00 0.1458750E+01 0.4790620E+01 0.1763746E-01 0.2449418E+00 -0.3226997E+00 -0.7775783E-01
69 0.577985 -1.486975 -0.194629 0.3655933E-01 0.1382658E+00 0.4351609E-01 0.2007069E+01 0.1374080E+00 0.3460716E-01 -0.3464789E-01 -0.4072608E-04
70 1.763878 -2.688845 -1.648986 0.2545717E+00 0.9141652E+00 0.3461230E+01 0.7707944E+01 0.1287910E-01 0.4459581E+00 -0.6633750E+00 -0.2174168E+00
73 2.048829 -1.524198 -0.591931 0.1029300E+00 0.4347489E+00 0.5670198E+00 0.3583257E+01 0.4379848E-01 0.1373672E+00 -0.1660472E+00 -0.2867996E-01
76 2.796626 0.382647 2.847765 0.1238187E+00 0.4988716E+00 0.8075772E+00 0.4248816E+01 0.3309852E-01 0.1714625E+00 -0.2182071E+00 -0.4674459E-01
78 2.553742 0.296101 4.315707 0.2630857E+00 0.9775172E+00 0.3844921E+01 0.7614665E+01 0.1686203E-02 0.4730639E+00 -0.7017485E+00 -0.2286846E+00
79 2.960569 1.033972 -0.453539 0.1265360E+00 0.5261832E+00 0.8826308E+00 0.4176699E+01 0.3209942E-01 0.1792684E+00 -0.2269910E+00 -0.4772261E-01
80 3.453049 1.669282 0.640288 0.9480907E-01 0.3839700E+00 0.4500039E+00 0.3537792E+01 0.2712771E-01 0.1205953E+00 -0.1451980E+00 -0.2460275E-01
81 3.056464 -0.254359 0.082265 0.1855323E+00 0.7796959E+00 0.2022166E+01 0.5334008E+01 0.3114857E-01 0.3032370E+00 -0.4115500E+00 -0.1083130E+00
83 -1.580924 2.334722 1.363796 0.8446854E-02 0.3567967E-01 0.2328957E-02 0.6766290E+00 0.2021724E+00 0.6952525E-02 -0.4985131E-02 0.1967394E-02
85 -0.284321 -2.922245 1.869618 0.1818314E+00 0.7036915E+00 0.1804687E+01 0.5714949E+01 0.5667875E-01 0.2848470E+00 -0.3937711E+00 -0.1089241E+00
86 0.372524 -2.438612 -1.108301 0.2080216E+00 0.7870166E+00 0.2352576E+01 0.6394550E+01 0.5818024E-01 0.3408618E+00 -0.4849695E+00 -0.1441077E+00
87 0.263772 -1.803926 1.396884 0.3797903E-01 0.1440023E+00 0.4792333E-01 0.2053447E+01 0.8210398E-01 0.3632127E-01 -0.3664195E-01 -0.3206849E-03
88 0.830198 -3.491192 2.727034 0.2572315E+00 0.9310336E+00 0.3559957E+01 0.7700545E+01 0.5115166E-02 0.4539000E+00 -0.6750416E+00 -0.2211416E+00
90 2.144897 1.514388 3.450743 0.1222776E+00 0.4729186E+00 0.7617459E+00 0.4389399E+01 0.1236290E-01 0.1653126E+00 -0.2123956E+00 -0.4708297E-01
91 1.889949 1.376688 -1.747854 0.1691949E+00 0.7140942E+00 0.1671001E+01 0.4994627E+01 0.2474885E-01 0.2676255E+00 -0.3567274E+00 -0.8910191E-01
93 2.296059 0.845744 0.909070 0.3863295E-01 0.1446670E+00 0.4939954E-01 0.2103004E+01 0.8793671E-01 0.3678763E-01 -0.3740852E-01 -0.6208888E-03
94 1.594736 0.777337 2.471778 0.5365617E-01 0.2040689E+00 0.1119948E+00 0.2577523E+01 0.2622814E-01 0.5592782E-01 -0.6083842E-01 -0.4910601E-02
96 1.572172 1.465518 -3.220872 0.2580703E+00 0.9290229E+00 0.3571094E+01 0.7759199E+01 0.5004222E-02 0.4551902E+00 -0.6781247E+00 -0.2229345E+00
98 1.664629 2.213701 1.607718 0.3695999E-01 0.1389895E+00 0.4454152E-01 0.2033219E+01 0.7771645E-01 0.3493976E-01 -0.3513213E-01 -0.1923794E-03
99 3.459242 0.445365 1.368430 0.1617279E+00 0.6232449E+00 0.1394937E+01 0.5307981E+01 0.3347697E-01 0.2417146E+00 -0.3276181E+00 -0.8590342E-01
100 4.335560 0.535424 0.112263 0.2574785E+00 0.9247534E+00 0.3547325E+01 0.7765249E+01 0.2933829E-02 0.4533314E+00 -0.6754745E+00 -0.2221431E+00
101 -2.619992 -2.745414 -0.156830 0.2483040E+00 0.9072467E+00 0.3332134E+01 0.7450647E+01 0.2735178E-01 0.4328567E+00 -0.6389018E+00 -0.2060451E+00
104 0.368029 0.820123 1.154400 0.1819255E+00 0.5372087E+00 0.1532642E+01 0.7492487E+01 0.1047924E-01 0.2572443E+00 -0.3801865E+00 -0.1229421E+00
105 1.123193 0.330637 -2.261419 0.1376633E+00 0.5811917E+00 0.1074314E+01 0.4351684E+01 0.2145498E-01 0.2022471E+00 -0.2591962E+00 -0.5694913E-01
106 1.151611 0.666838 4.026992 0.1629452E+00 0.6434499E+00 0.1470024E+01 0.5205961E+01 0.1332849E+00 0.2468156E+00 -0.3327687E+00 -0.8595314E-01
107 0.357550 1.329444 -1.390814 0.4042010E-01 0.1531703E+00 0.5587199E-01 0.2141744E+01 0.7949580E-01 0.3919720E-01 -0.4010183E-01 -0.9046232E-03
108 0.761367 2.271157 -2.202222 0.1596305E+00 0.6213841E+00 0.1366071E+01 0.5209303E+01 0.3497732E-01 0.2384381E+00 -0.3215302E+00 -0.8309207E-01
109 -2.091960 -0.286269 1.486281 0.8063001E-02 0.3058261E-01 0.1547575E-02 0.7305218E+00 0.1270273E+01 0.6027987E-02 -0.4410322E-02 0.1617665E-02
110 -2.276643 0.128943 -1.576257 0.1696172E+00 0.7283812E+00 0.1690785E+01 0.4917044E+01 0.2847921E-01 0.2706253E+00 -0.3591553E+00 -0.8852999E-01
111 -1.417223 3.686339 0.189863 0.1624804E+00 0.6421594E+00 0.1461591E+01 0.5191648E+01 0.1327159E+00 0.2459376E+00 -0.3313354E+00 -0.8539777E-01
112 -0.879861 4.538872 -0.893212 0.2633771E+00 0.9752032E+00 0.3844912E+01 0.7646830E+01 0.1672473E-02 0.4732511E+00 -0.7027014E+00 -0.2294503E+00
114 -2.707332 -1.679436 0.849768 0.2478261E+00 0.9358375E+00 0.3403999E+01 0.7199866E+01 0.2240115E-01 0.4367189E+00 -0.6394785E+00 -0.2027596E+00
115 -2.919046 0.891194 -2.733755 0.2566150E+00 0.9293749E+00 0.3542974E+01 0.7683498E+01 0.7727643E-02 0.4524312E+00 -0.6725187E+00 -0.2200875E+00
116 -2.210111 1.909124 -1.845665 0.1703552E+00 0.6666964E+00 0.1583147E+01 0.5410996E+01 0.4692764E-01 0.2614282E+00 -0.3561824E+00 -0.9475413E-01
117 -1.540182 3.158735 -1.132441 0.1253353E+00 0.4849084E+00 0.8046356E+00 0.4460766E+01 0.1358736E-01 0.1709457E+00 -0.2206643E+00 -0.4971858E-01
118 2.492052 4.241625 2.016174 0.2578963E+00 0.9313705E+00 0.3575380E+01 0.7730941E+01 0.5822054E-02 0.4552439E+00 -0.6776451E+00 -0.2224013E+00
119 -2.227379 -1.272350 -0.477797 0.1226418E+00 0.5265563E+00 0.8585446E+00 0.3961860E+01 0.2615938E-01 0.1746820E+00 -0.2177249E+00 -0.4304290E-01
120 -1.409109 0.939449 -2.688003 0.1969147E+00 0.7422327E+00 0.2105863E+01 0.6187804E+01 0.5162202E-01 0.3150717E+00 -0.4445853E+00 -0.1295135E+00
121 -1.284130 1.136301 -1.254053 0.3871174E-01 0.1473154E+00 0.5051117E-01 0.2072221E+01 0.5715035E-01 0.3727215E-01 -0.3771546E-01 -0.4433041E-03
122 0.324515 0.812084 5.145766 0.3304814E+00 -0.1782618E+01 0.6347522E+01 -0.6106607E+01 0.4392602E-02 0.1564698E+00 -0.7585941E+00 -0.6021243E+00
123 1.679405 -0.462756 3.291262 0.1357804E+00 0.5766439E+00 0.1054393E+01 0.4286479E+01 0.3164827E-01 0.1990978E+00 -0.2540347E+00 -0.5493685E-01
124 2.208555 2.878749 2.636702 0.1731312E+00 0.6756741E+00 0.1635174E+01 0.5484891E+01 0.4870455E-01 0.2670290E+00 -0.3651394E+00 -0.9811043E-01
125 2.884666 2.981173 1.292146 0.2029780E+00 0.7590191E+00 0.2235170E+01 0.6364662E+01 0.5189816E-01 0.3277907E+00 -0.4658266E+00 -0.1380359E+00
126 1.395888 3.588528 1.167895 0.1598888E+00 0.6885313E+00 0.1499219E+01 0.4713961E+01 0.2033777E-01 0.2499931E+00 -0.3278534E+00 -0.7786031E-01
127 -2.324713 4.309142 1.054295 0.3305331E+00 -0.1781057E+01 0.6345265E+01 -0.6113553E+01 0.4352848E-02 0.1568482E+00 -0.7589607E+00 -0.6021125E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
74 1.829193 -0.862751 1.373108 0.4046262E-02 0.1662949E-01 0.1778673E-03 0.4257529E+00 -0.5922670E+00 0.3066584E-02 -0.1975795E-02 0.1090789E-02
77 1.231788 0.187730 -0.359418 0.4387930E-02 0.1795262E-01 0.1139981E-03 0.4514243E+00 -0.1441572E+00 0.3329780E-02 -0.2171405E-02 0.1158374E-02
97 1.357214 2.306186 -0.203329 0.4061056E-02 0.1679336E-01 0.1757328E-03 0.4241706E+00 -0.5284528E+00 0.3095695E-02 -0.1993051E-02 0.1102644E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 87 1 13 2.499791 2.500994 29
2 67 1 24 1.883810 1.883962 23
3 65 1 33 1.815865 1.816267 22
4 85 1 39 1.845998 1.846500 25
5 88 1 41 1.717394 1.717404 23
6 101 2 5 1.731368 1.731379 20
7 62 3 15 2.371055 2.372450 27
8 111 3 23 1.894832 1.895912 27
9 63 3 25 1.952357 1.952596 25
10 112 3 26 1.708209 1.708222 20
11 117 3 34 1.993856 1.994792 23
12 60 3 40 1.998380 1.999222 24
13 93 4 16 2.494383 2.495263 29
14 100 4 21 1.717726 1.717730 20
15 81 4 22 1.827939 1.828346 26
16 79 4 27 1.978944 1.979242 24
17 99 4 35 1.895013 1.895601 25
18 80 4 38 2.099317 2.100372 25
19 46 5 13 2.354102 2.355114 27
20 119 5 18 1.982623 1.982859 23
21 114 5 28 1.731134 1.731139 20
22 47 5 29 2.299188 2.299832 28
23 45 5 39 2.027989 2.028903 25
24 96 6 8 1.716819 1.716828 24
25 107 6 15 2.472396 2.473378 29
26 105 6 20 1.944363 1.944670 23
27 91 6 27 1.862609 1.863085 22
28 57 6 31 2.073332 2.074338 25
29 108 6 40 1.899997 1.900635 25
30 118 7 9 1.716509 1.716523 21
31 98 7 16 2.512707 2.513842 29
32 126 7 25 1.880663 1.880826 23
33 124 7 32 1.864969 1.865458 23
34 125 7 38 1.804786 1.805110 22
35 94 10 16 2.355704 2.357090 29
36 106 10 17 1.893670 1.894734 23
37 123 10 24 1.945995 1.946201 23
38 90 10 32 2.003664 2.004093 23
39 76 10 35 1.999929 2.000784 24
40 78 10 37 1.708585 1.708606 22
41 69 11 13 2.515052 2.515937 29
42 70 11 19 1.721942 1.721955 23
43 68 11 20 1.886517 1.886927 23
44 73 11 22 2.059763 2.060026 24
45 86 11 29 1.798761 1.799175 26
46 64 11 33 2.064738 2.065630 25
47 121 12 15 2.491721 2.492760 29
48 110 12 18 1.857813 1.857960 23
49 115 12 30 1.718362 1.718374 21
50 120 12 31 1.816014 1.816405 24
51 116 12 34 1.871002 1.871479 23
52 50 13 36 1.605881 1.605934 24
53 52 14 17 2.964381 2.970922 33
54 83 14 23 2.960019 2.966262 33
55 109 14 28 3.062684 3.117034 33
56 56 14 36 1.482466 1.482466 22
57 55 15 36 1.603070 1.603127 21
58 104 16 36 1.604953 1.605006 21
59 122 17 43 0.980762 0.981021 21
60 127 23 42 0.980684 0.980940 20

Timing

Factor
Cpu 36188.45
System 417.73
Elapsed 37422.26


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