GENERAL INFO

Title: /PTaW P01Ta01W08O31-0H-iso-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116100
Program: ADF 2019
Author: Buils, Jordi
Formula: O31PTaW8
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: -4
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 0.60
System 0.02
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.03
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -309.6435 eV
Kinetic Energy 317.4238 eV
Coulomb (Steric+OrbInt) Energy -35.1463 eV
XC Energy -314.1856 eV
Solvation -20.5640 eV
Total Bonding Energy -362.1154 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000050220
Orthogonalized Fragments: 0.00049388766943
SCF: 0.00035100014419

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
9.99729979 2.35359218 -11.88180886 15.70550162

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.47100805 -12.74780182 -9.46536559 3.77135287 -4.15070083 30.69965518

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.909984 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.904 40.835 193.971 283.710
Internal Energy (kcal.mol-1): 0.889 0.889 96.981 98.759
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 168.139 174.100
G (kJ.mol-1 // kcal.mol-1) -34877 // -8335.8

QTAIM

Geometry in the CP search

Atom x y z
W -0.869860 -3.636538 0.506242
W 1.001846 3.215318 -0.304346
W -2.173713 0.248849 2.978800
W 2.281751 -2.450196 -0.297570
W 1.295447 1.729459 2.969461
W -2.658996 2.550512 0.508807
W 0.837791 -1.968892 2.961978
W 3.563942 1.043681 0.516882
O 3.628099 -3.554333 -0.300183
O 1.783970 2.333849 4.521351
O -3.602969 3.995269 0.356570
O 0.432858 -1.386629 0.596107
O -0.128104 0.018169 -1.512481
O 1.012601 1.075451 0.566991
O -1.437104 0.335457 0.672825
O -3.080460 -0.883723 -2.225219
O 3.194258 -0.733440 0.117598
O 1.142163 -2.681164 4.513307
O 1.535082 -0.256736 3.170759
O -2.868782 0.408706 4.565904
O -0.958734 -1.150343 3.227497
O 0.815093 2.887813 -2.004016
O -2.169968 -2.464908 -0.011926
O -0.929098 3.117971 0.091529
O 1.289334 4.932584 -0.272560
O -0.505701 1.472303 3.181919
O 2.088937 -2.060547 -1.983659
O 2.141535 -2.698711 1.899544
O 5.278512 1.165336 0.325810
O 3.284585 1.389005 2.266104
O -3.582206 1.323284 -0.474971
O -0.443087 -3.484254 2.268796
O 2.929122 2.551536 -0.351486
O -3.440058 -0.575124 2.029244
O -4.980981 -1.348656 -0.256276
O -2.852322 2.094175 2.261207
O 0.767469 -3.794420 -0.359814
O 1.300872 3.214424 1.899648
O -1.582081 -5.209126 0.354625
Ta -3.301310 -0.776554 -0.460649
P -0.039532 0.011244 -0.026952

Total CPs

Type CP Number
3,-3 41
3,-1 58
3,+1 21
3,+3 3

CP type: (3,-3) Atom

CP # x y z rho
1 -0.869860 -3.636538 0.506242 0.4361416E+07
2 1.001846 3.215318 -0.304346 0.4361414E+07
3 -2.173713 0.248849 2.978800 0.4361414E+07
4 2.281751 -2.450196 -0.297570 0.4361414E+07
5 1.295447 1.729459 2.969461 0.4361414E+07
6 -2.658996 2.550512 0.508807 0.4361416E+07
7 0.837791 -1.968892 2.961978 0.4361414E+07
8 3.563942 1.043681 0.516882 0.4361416E+07
9 3.628099 -3.554333 -0.300183 0.3193310E+03
10 1.783970 2.333849 4.521351 0.3193395E+03
11 -3.602969 3.995269 0.356570 0.3193544E+03
12 0.432858 -1.386629 0.596107 0.3187914E+03
13 -0.128104 0.018169 -1.512481 0.3190462E+03
14 1.012601 1.075451 0.566991 0.3187971E+03
15 -1.437104 0.335457 0.672825 0.3187880E+03
16 -3.080460 -0.883723 -2.225219 0.3191639E+03
17 3.194258 -0.733440 0.117598 0.3187820E+03
18 1.142163 -2.681164 4.513307 0.3193481E+03
19 1.535082 -0.256736 3.170759 0.3188754E+03
20 -2.868782 0.408706 4.565904 0.3193208E+03
21 -0.958734 -1.150343 3.227497 0.3188561E+03
22 0.815093 2.887813 -2.004016 0.3193565E+03
23 -2.169968 -2.464908 -0.011926 0.3188339E+03
24 -0.929098 3.117971 0.091529 0.3187676E+03
25 1.289334 4.932584 -0.272560 0.3193301E+03
26 -0.505701 1.472303 3.181919 0.3189249E+03
27 2.088937 -2.060547 -1.983659 0.3193572E+03
28 2.141535 -2.698711 1.899544 0.3190552E+03
29 5.278512 1.165336 0.325810 0.3193712E+03
30 3.284585 1.389005 2.266104 0.3190763E+03
31 -3.582206 1.323284 -0.474971 0.3189726E+03
32 -0.443087 -3.484254 2.268796 0.3190257E+03
33 2.929122 2.551536 -0.351486 0.3189591E+03
34 -3.440058 -0.575124 2.029244 0.3191914E+03
35 -4.980981 -1.348656 -0.256276 0.3191457E+03
36 -2.852322 2.094175 2.261207 0.3190205E+03
37 0.767469 -3.794420 -0.359814 0.3189397E+03
38 1.300872 3.214424 1.899648 0.3190541E+03
39 -1.582081 -5.209126 0.354625 0.3193492E+03
40 -3.301310 -0.776554 -0.460649 0.3882646E+07
41 -0.039532 0.011244 -0.026952 0.2439631E+04

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
42 -3.146930 1.881999 -0.014868 0.1933576E+00 0.7347098E+00 0.2021398E+01 0.6064096E+01 0.4436405E-01 0.3080913E+00 -0.4325051E+00 -0.1244138E+00
43 -2.757242 2.293832 1.447287 0.1945855E+00 0.7328798E+00 0.2044883E+01 0.6143715E+01 0.5515966E-01 0.3097551E+00 -0.4362903E+00 -0.1265352E+00
44 -3.170391 3.332421 0.426223 0.2469813E+00 0.8984713E+00 0.3272489E+01 0.7456742E+01 0.4819660E-02 0.4288981E+00 -0.6331784E+00 -0.2042803E+00
45 -2.320220 -0.218642 0.102162 0.4166678E-01 0.1658228E+00 0.6936453E-01 0.2081064E+01 0.1441084E-01 0.4201580E-01 -0.4257590E-01 -0.5600968E-03
47 -1.766146 0.291182 1.790742 0.4422822E-01 0.1738671E+00 0.7356141E-01 0.2192274E+01 0.6853955E-01 0.4485970E-01 -0.4625262E-01 -0.1392920E-02
48 -2.550542 0.335711 3.836677 0.2424037E+00 0.8888290E+00 0.3166081E+01 0.7306237E+01 0.1319976E-01 0.4187213E+00 -0.6152354E+00 -0.1965141E+00
52 -2.515617 1.214205 2.581508 0.9641418E-01 0.3859477E+00 0.4646239E+00 0.3619536E+01 0.2051053E-01 0.1225309E+00 -0.1485749E+00 -0.2604401E-01
53 -2.851096 -0.191096 2.457133 0.2168759E+00 0.8095529E+00 0.2541141E+01 0.6663772E+01 0.4756673E-01 0.3597037E+00 -0.5170191E+00 -0.1573154E+00
54 -2.012795 1.414625 0.574716 0.3515233E-01 0.1312721E+00 0.3888233E-01 0.1980147E+01 0.8902664E-01 0.3270944E-01 -0.3260085E-01 0.1085876E-03
55 -1.255786 -4.487944 0.424131 0.2467424E+00 0.8905285E+00 0.3245906E+01 0.7511123E+01 0.8271660E-02 0.4271243E+00 -0.6316165E+00 -0.2044922E+00
56 -1.641219 -0.425749 -1.516744 0.7732660E-02 0.2509839E-01 0.1012888E-02 0.8301991E+00 0.2341250E+01 0.5051259E-02 -0.3827920E-02 0.1223338E-02
58 -0.598545 0.144583 0.262200 0.1858764E+00 0.5661851E+00 0.1647055E+01 0.7368205E+01 0.1077495E-01 0.2681878E+00 -0.3948294E+00 -0.1266416E+00
66 1.006096 -1.048898 -1.536441 0.7893767E-02 0.2998566E-01 0.1505990E-02 0.7191840E+00 0.1088440E+01 0.5896160E-02 -0.4295906E-02 0.1600255E-02
68 0.150113 -0.550543 0.227118 0.1835561E+00 0.5474098E+00 0.1578913E+01 0.7463035E+01 0.1585447E-01 0.2614574E+00 -0.3860623E+00 -0.1246049E+00
69 -0.074709 0.014188 -0.635395 0.2344214E+00 0.1114429E+01 0.3935402E+01 0.5510905E+01 0.7210515E-02 0.4416344E+00 -0.6046617E+00 -0.1630272E+00
71 0.383695 0.438068 0.214974 0.1804142E+00 0.5177395E+00 0.1459951E+01 0.7666901E+01 0.1862550E-01 0.2516840E+00 -0.3739331E+00 -0.1222491E+00
73 1.469656 -3.143223 -0.314620 0.1143348E+00 0.4503833E+00 0.6708404E+00 0.4120927E+01 0.2012860E-01 0.1523971E+00 -0.1921983E+00 -0.3980126E-01
75 2.245962 1.046220 0.523518 0.3370828E-01 0.1255460E+00 0.3501188E-01 0.1930655E+01 0.1136293E+00 0.3102374E-01 -0.3066099E-01 0.3627469E-03
78 2.327279 1.541744 2.577791 0.8622914E-01 0.3476861E+00 0.3616651E+00 0.3335666E+01 0.2465044E-01 0.1062712E+00 -0.1256209E+00 -0.1934969E-01
79 4.492585 1.109660 0.413394 0.2489943E+00 0.9019848E+00 0.3321557E+01 0.7528867E+01 0.4785498E-02 0.4332859E+00 -0.6410756E+00 -0.2077897E+00
81 -1.563509 -3.002570 0.229332 0.1868533E+00 0.7752472E+00 0.2007379E+01 0.5428432E+01 0.2374389E-01 0.3045569E+00 -0.4153020E+00 -0.1107451E+00
82 0.623197 -1.649692 1.743153 0.4014660E-01 0.1546898E+00 0.5598386E-01 0.2096844E+01 0.1158827E+00 0.3929665E-01 -0.3992085E-01 -0.6242018E-03
85 1.560339 2.057156 3.809149 0.2453905E+00 0.8867584E+00 0.3214480E+01 0.7474305E+01 0.7570257E-02 0.4239557E+00 -0.6262218E+00 -0.2022661E+00
86 2.009936 2.846480 -0.312481 0.1107965E+00 0.4350481E+00 0.6244913E+00 0.4048424E+01 0.1953897E-01 0.1458938E+00 -0.1830256E+00 -0.3713179E-01
88 -1.731113 2.845239 0.285614 0.1652269E+00 0.7088334E+00 0.1597249E+01 0.4836562E+01 0.2485264E-01 0.2609854E+00 -0.3447625E+00 -0.8377708E-01
89 0.361695 1.483228 -1.546124 0.8106973E-02 0.3087744E-01 0.1602252E-02 0.7301349E+00 0.1005773E+01 0.6085602E-02 -0.4451844E-02 0.1633758E-02
90 -0.019396 3.152000 -0.090699 0.1257258E+00 0.5380013E+00 0.9030558E+00 0.4041452E+01 0.2242602E-01 0.1802630E+00 -0.2260257E+00 -0.4576267E-01
91 0.162389 -2.750877 2.576065 0.9428368E-01 0.3776420E+00 0.4396274E+00 0.3563913E+01 0.1924050E-01 0.1190188E+00 -0.1436271E+00 -0.2460830E-01
92 1.327910 -1.876509 0.151552 0.5882398E-01 0.2244330E+00 0.1407285E+00 0.2731809E+01 0.2107779E-01 0.6295168E-01 -0.6979510E-01 -0.6843425E-02
93 -0.203834 -2.472681 0.534361 0.3027614E-01 0.1119474E+00 0.2647488E-01 0.1810368E+01 0.1314748E+00 0.2710231E-01 -0.2621778E-01 0.8845335E-03
94 1.002638 -2.355166 3.801239 0.2464047E+00 0.8934928E+00 0.3252750E+01 0.7469135E+01 0.8838507E-02 0.4269829E+00 -0.6305926E+00 -0.2036097E+00
96 1.527194 -2.355243 2.376991 0.1906427E+00 0.7246097E+00 0.1953568E+01 0.6005412E+01 0.5230444E-01 0.3020841E+00 -0.4230158E+00 -0.1209317E+00
97 1.196068 -1.045872 3.065403 0.1708397E+00 0.7084152E+00 0.1677107E+01 0.5116504E+01 0.2399703E-01 0.2690946E+00 -0.3610853E+00 -0.9199078E-01
98 1.299511 2.515627 2.380796 0.1923790E+00 0.7226143E+00 0.1974495E+01 0.6113681E+01 0.4791617E-01 0.3045121E+00 -0.4283706E+00 -0.1238585E+00
99 1.415663 0.676991 3.065710 0.1167484E+00 0.4900773E+00 0.7412906E+00 0.3921328E+01 0.3116395E-01 0.1617526E+00 -0.2009859E+00 -0.3923331E-01
100 -2.698866 -1.659369 -0.219703 0.9279863E-01 0.4239374E+00 0.5123220E+00 0.3091819E+01 0.2292193E-01 0.1252703E+00 -0.1445563E+00 -0.1928595E-01
101 0.009658 -3.706027 0.047224 0.1755183E+00 0.6851049E+00 0.1680113E+01 0.5534266E+01 0.5068624E-01 0.2721655E+00 -0.3730548E+00 -0.1008893E+00
102 1.139137 1.381881 1.732251 0.3734593E-01 0.1409925E+00 0.4565975E-01 0.2039339E+01 0.1458146E+00 0.3547923E-01 -0.3571033E-01 -0.2311017E-03
103 0.330621 1.576694 3.075524 0.1846315E+00 0.7593889E+00 0.1961971E+01 0.5432402E+01 0.2470595E-01 0.2984526E+00 -0.4070579E+00 -0.1086054E+00
104 2.191577 -2.567889 0.853136 0.7363372E-01 0.2905905E+00 0.2453130E+00 0.3067559E+01 0.5318322E-02 0.8557357E-01 -0.9849951E-01 -0.1292594E-01
105 3.009496 -3.048608 -0.297069 0.2417163E+00 0.8959201E+00 0.3180433E+01 0.7214182E+01 0.2827576E-01 0.4186255E+00 -0.6132709E+00 -0.1946454E+00
106 -0.633927 -3.544926 1.450070 0.1948624E+00 0.7398312E+00 0.2062312E+01 0.6100434E+01 0.5261170E-01 0.3113590E+00 -0.4377602E+00 -0.1264012E+00
107 -1.289527 0.889417 3.077444 0.9841690E-01 0.4163908E+00 0.5124609E+00 0.3471855E+01 0.2919582E-01 0.1296338E+00 -0.1551699E+00 -0.2553611E-01
108 -3.356586 -0.662432 0.833120 0.3632008E-01 0.1438949E+00 0.5143339E-01 0.1907564E+01 0.6838281E-01 0.3541952E-01 -0.3486531E-01 0.5542133E-03
109 -3.431549 0.326401 -0.452863 0.8718494E-01 0.3769198E+00 0.4177702E+00 0.3134008E+01 0.1740297E-01 0.1120395E+00 -0.1298491E+00 -0.1780958E-01
111 0.902080 3.036680 -1.222980 0.2412671E+00 0.9267802E+00 0.3254327E+01 0.6952374E+01 0.1942633E-01 0.4229351E+00 -0.6141752E+00 -0.1912401E+00
112 1.156010 3.193366 0.849714 0.7193743E-01 0.2844430E+00 0.2327800E+00 0.3014459E+01 0.4747190E-02 0.8313391E-01 -0.9515707E-01 -0.1202316E-01
113 1.158744 4.144359 -0.285062 0.2416157E+00 0.8937384E+00 0.3172960E+01 0.7226776E+01 0.2847519E-01 0.4180750E+00 -0.6127155E+00 -0.1946404E+00
114 2.175871 -2.239146 -1.208699 0.2411151E+00 0.9276272E+00 0.3253434E+01 0.6938738E+01 0.1916802E-01 0.4227946E+00 -0.6136824E+00 -0.1908878E+00
115 2.753342 -1.537359 -0.073087 0.1212053E+00 0.5182849E+00 0.8339321E+00 0.3946818E+01 0.2407506E-01 0.1716132E+00 -0.2136551E+00 -0.4204194E-01
116 -4.206554 -1.084110 -0.349716 0.2157137E+00 0.7880176E+00 0.2465350E+01 0.6784849E+01 0.2988739E-01 0.3541105E+00 -0.5112165E+00 -0.1571060E+00
117 -3.183433 -0.834501 -1.411216 0.2177173E+00 0.8119980E+00 0.2556319E+01 0.6686721E+01 0.2387108E-01 0.3615665E+00 -0.5201335E+00 -0.1585670E+00
118 -1.512600 -0.490723 3.101505 0.1665743E+00 0.6916099E+00 0.1593990E+01 0.5024568E+01 0.2137223E-01 0.2600617E+00 -0.3472209E+00 -0.8715922E-01
119 -0.113145 -1.528941 3.090979 0.1222172E+00 0.5175420E+00 0.8266863E+00 0.4007636E+01 0.2673042E-01 0.1726787E+00 -0.2159718E+00 -0.4329317E-01
120 3.208369 1.846762 0.056209 0.1790671E+00 0.6945029E+00 0.1747065E+01 0.5644584E+01 0.5495191E-01 0.2790913E+00 -0.3845569E+00 -0.1054656E+00
121 3.403016 1.230431 1.455792 0.2032658E+00 0.7599579E+00 0.2232867E+01 0.6371829E+01 0.5420840E-01 0.3284231E+00 -0.4668566E+00 -0.1384336E+00
122 3.356067 0.094801 0.302207 0.1694434E+00 0.7258781E+00 0.1682191E+01 0.4925576E+01 0.2750045E-01 0.2699534E+00 -0.3584372E+00 -0.8848383E-01
123 0.985885 2.099974 0.134544 0.5936902E-01 0.2253299E+00 0.1429646E+00 0.2763084E+01 0.2406414E-01 0.6349689E-01 -0.7066129E-01 -0.7164402E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -1.670375 -0.415224 -1.278906 0.7680139E-02 0.2406984E-01 0.7446135E-03 0.8558974E+00 -0.3766567E+01 0.4870028E-02 -0.3722596E-02 0.1147432E-02
49 -1.199501 -1.271536 0.197988 0.9518449E-02 0.3979607E-01 0.1318779E-02 0.7402582E+00 -0.1482252E+01 0.7860153E-02 -0.5771287E-02 0.2088866E-02
50 -2.587370 0.510698 0.025299 0.2426959E-01 0.9017134E-01 0.9860524E-02 0.1554708E+01 -0.2395709E+01 0.2086981E-01 -0.1919678E-01 0.1673025E-02
51 -2.116935 1.149994 1.496235 0.2195045E-01 0.8015357E-01 0.8167344E-02 0.1479435E+01 -0.2897498E+01 0.1829985E-01 -0.1656130E-01 0.1738547E-02
57 0.966420 -0.180215 1.644301 0.8049390E-02 0.3347267E-01 0.8303051E-03 0.6655711E+00 -0.1369139E+01 0.6507047E-02 -0.4645926E-02 0.1861121E-02
59 -0.621533 -0.725879 1.688657 0.8066688E-02 0.3374757E-01 0.8409856E-03 0.6625157E+00 -0.1365855E+01 0.6556190E-02 -0.4675488E-02 0.1880702E-02
60 1.699295 -0.367558 0.280165 0.9871310E-02 0.4314178E-01 0.1437999E-02 0.7255596E+00 -0.1406744E+01 0.8494544E-02 -0.6203643E-02 0.2290901E-02
62 0.016718 0.028084 3.146779 0.1161771E-01 0.5622782E-01 0.2125445E-02 0.7303470E+00 -0.1259786E+01 0.1108238E-01 -0.8107803E-02 0.2974576E-02
64 -0.260115 0.952379 1.660196 0.8187554E-02 0.3422728E-01 0.8717612E-03 0.6696241E+00 -0.1373476E+01 0.6659521E-02 -0.4762224E-02 0.1897298E-02
65 2.203244 -0.614062 1.574710 0.4040467E-02 0.1656917E-01 0.2397120E-03 0.4262832E+00 -0.1416438E+01 0.3055827E-02 -0.1969361E-02 0.1086466E-02
67 1.018485 -1.106799 -1.210980 0.7693107E-02 0.2902793E-01 0.9612792E-03 0.7117049E+00 -0.2404057E+01 0.5698794E-02 -0.4140605E-02 0.1558189E-02
70 1.111722 2.262369 1.014199 0.2808444E-01 0.1110477E+00 0.1645645E-01 0.1610200E+01 -0.3452839E+01 0.2595833E-01 -0.2415473E-01 0.1803598E-02
74 0.303151 -2.631079 0.238121 0.2550638E-01 0.9587042E-01 0.1198808E-01 0.1588583E+01 -0.3167614E+01 0.2232416E-01 -0.2068071E-01 0.1643447E-02
76 2.042159 1.260642 1.480302 0.1944904E-01 0.6702773E-01 0.5230466E-02 0.1446069E+01 -0.2285093E+01 0.1520990E-01 -0.1366287E-01 0.1547032E-02
77 2.109545 1.625634 0.199592 0.2708711E-01 0.1048130E+00 0.1499177E-01 0.1606210E+01 -0.4076204E+01 0.2448349E-01 -0.2276373E-01 0.1719765E-02
80 0.033011 -2.398991 1.428974 0.1995159E-01 0.7111685E-01 0.6348821E-02 0.1422120E+01 -0.2815698E+01 0.1606684E-01 -0.1435446E-01 0.1712375E-02
83 -0.527899 1.648121 0.255119 0.1036572E-01 0.4444912E-01 0.1615323E-02 0.7639804E+00 -0.1465487E+01 0.8823114E-02 -0.6533948E-02 0.2289166E-02
84 0.415320 1.515439 -1.201168 0.7865798E-02 0.2960123E-01 0.9776619E-03 0.7242271E+00 -0.2289589E+01 0.5826789E-02 -0.4253270E-02 0.1573519E-02
87 -0.548254 2.180448 1.553048 0.3987843E-02 0.1620959E-01 0.2219862E-03 0.4263221E+00 -0.1284373E+01 0.2989537E-02 -0.1926675E-02 0.1062862E-02
95 1.419783 -2.067950 1.004235 0.2867999E-01 0.1135867E+00 0.1679264E-01 0.1630237E+01 -0.3077236E+01 0.2664666E-01 -0.2489665E-01 0.1750006E-02
110 -2.664205 -0.310055 0.867680 0.2003791E-01 0.7179148E-01 0.4647812E-02 0.1418930E+01 -0.1584841E+01 0.1620971E-01 -0.1447155E-01 0.1738161E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
61 0.015187 0.015401 1.978185 0.4438230E-02 0.1822776E-01 0.1173488E-03 0.4531370E+00 -0.5835116E-01 0.3382113E-02 -0.2207286E-02 0.1174827E-02
63 2.013272 -0.504260 1.456686 0.4004030E-02 0.1653697E-01 0.1711659E-03 0.4207133E+00 -0.6161512E+00 0.3046049E-02 -0.1957857E-02 0.1088192E-02
72 -0.536979 2.054057 1.484642 0.3980209E-02 0.1628169E-01 0.1821936E-03 0.4230809E+00 -0.7244085E+00 0.3000635E-02 -0.1930847E-02 0.1069788E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 93 1 13 2.601393 2.602468 29
2 81 1 24 1.825239 1.825360 22
3 106 1 33 1.819868 1.820253 24
4 101 1 39 1.858985 1.859426 23
5 55 1 41 1.732997 1.733005 22
6 105 2 5 1.741201 1.741218 22
7 123 3 15 2.310493 2.311491 27
8 111 3 23 1.740981 1.740998 22
9 90 3 25 1.973509 1.973742 24
10 113 3 26 1.741453 1.741470 23
11 86 3 34 2.038927 2.039777 26
12 112 3 40 2.224186 2.224393 25
13 47 4 16 2.422317 2.423578 27
14 48 4 21 1.739993 1.740011 23
15 118 4 22 1.869696 1.870108 23
16 107 4 27 2.078548 2.078802 25
17 53 4 35 1.784438 1.784653 24
18 52 4 38 2.093007 2.093791 26
19 92 5 13 2.312625 2.313694 27
20 115 5 18 1.988035 1.988279 23
21 114 5 28 1.741236 1.741247 21
22 104 5 29 2.215565 2.216164 25
23 73 5 39 2.025799 2.026649 26
24 85 6 8 1.735599 1.735608 22
25 102 6 15 2.505912 2.506690 29
26 99 6 20 2.010701 2.011001 25
27 103 6 27 1.831776 1.832161 23
28 78 6 31 2.137122 2.138083 27
29 98 6 40 1.830205 1.830654 23
30 44 7 9 1.732508 1.732514 22
31 54 7 16 2.535033 2.536166 29
32 88 7 25 1.867800 1.867947 25
33 42 7 32 1.823794 1.824176 22
34 43 7 38 1.821132 1.821522 23
35 45 10 16 2.448795 2.450147 27
36 117 10 17 1.781563 1.781590 22
37 100 10 24 2.081303 2.081435 25
38 109 10 32 2.118591 2.119278 26
39 108 10 35 2.501878 2.502363 29
40 116 10 37 1.786160 1.786183 22
41 82 11 13 2.469887 2.470826 29
42 94 11 19 1.733954 1.733963 22
43 97 11 20 1.860452 1.860896 22
44 119 11 22 1.991990 1.992310 23
45 96 11 29 1.833344 1.833822 23
46 91 11 33 2.101778 2.102622 26
47 75 12 15 2.552031 2.553196 29
48 122 12 18 1.858562 1.858734 22
49 79 12 30 1.729468 1.729476 21
50 121 12 31 1.804735 1.805030 23
51 120 12 34 1.852212 1.852677 22
52 68 13 36 1.601688 1.601713 22
53 56 14 17 3.168250 3.271844 35
54 89 14 23 3.060406 3.100311 33
55 66 14 28 3.075441 3.115023 33
56 69 14 36 1.488183 1.488190 21
57 71 15 36 1.610058 1.610085 21
58 58 16 36 1.596248 1.596388 23

Timing

Factor
Cpu 29278.54
System 440.14
Elapsed 30339.21


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