GENERAL INFO

Title: /AsTaW As01Ta04W05O34-3H-iso-249
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114717
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsO34Ta4W5
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: -10
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 0.56
System 0.02
Elapsed 4.59

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.02
System 0.03
Elapsed 2.05

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.44

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.04
Elapsed 1.49

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.83
System 0.05
Elapsed 2.48

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -304.8170 eV
Kinetic Energy 362.8886 eV
Coulomb (Steric+OrbInt) Energy 36.5846 eV
XC Energy -384.0609 eV
Solvation -123.6398 eV
Total Bonding Energy -413.0446 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000052271
Orthogonalized Fragments: 0.00039112600750
SCF: 0.00027286125395

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
-29.27516499 4.21979585 -8.23726181 30.70332953

Quadrupole moment

XX YY ZZ XY XZ YZ
123.28732500 30.78404954 9.24709903 -25.34325672 28.56104877 -97.94406828

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.767316 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.019 41.032 205.962 296.013
Internal Energy (kcal.mol-1): 0.889 0.889 119.600 121.377
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 190.892 196.854
G (kJ.mol-1 // kcal.mol-1) -39711.7 // -9491.3

QTAIM

Geometry in the CP search

Atom x y z
W 0.569820 -3.070947 -1.856779
W -0.472856 3.104296 1.745799
W 3.002705 -0.645788 1.934827
W 2.470797 2.612075 -0.006466
W -0.576601 3.185132 -1.739466
O -0.205021 0.099917 -5.396565
O 3.911391 3.630782 0.113402
O 0.095011 0.146094 5.506946
O 0.535692 -0.707717 -1.324305
O -1.913379 -0.066047 0.176942
O 0.227390 1.667191 0.013430
O 0.539200 -0.752775 1.449019
O -1.274523 -3.278549 1.326258
O 0.091285 1.855714 -2.927836
O -1.941335 -0.260490 3.567889
O 2.978727 1.380258 -1.350125
O -2.223977 2.469058 -1.725130
O 3.242994 -0.945820 0.006654
O -2.218346 2.272797 1.469163
O 1.037134 -3.360483 -0.063536
O -0.024721 1.731298 2.929674
O -1.273662 -3.064092 -1.231973
O 2.842296 1.266858 1.285717
O -1.935995 0.060627 -3.054922
O 1.979199 -0.070568 -3.526706
O -0.757088 4.598609 -2.799663
O 1.442530 3.579311 -1.271842
O 0.168562 -2.185400 3.637589
O 2.369298 -2.449395 -2.221582
O -0.822372 4.038206 0.016438
O 2.532298 -2.437677 2.115788
O 0.844745 -4.827041 2.559997
O 2.123026 -0.098692 3.462169
O -0.043541 -2.078338 -3.443416
O 1.384490 3.526848 1.425462
O 0.690425 -4.690465 -2.564808
O 4.691057 -0.698234 -2.545264
O -0.939362 4.419984 2.828222
O 4.697006 -0.645513 2.466237
Ta -0.003461 -0.077015 -3.604855
Ta -0.128697 -0.204850 3.721953
Ta 0.484152 -3.148665 1.937800
Ta 3.005427 -0.567575 -1.900738
As -0.246398 -0.033041 0.075037
H -2.166987 1.373584 0.998015
H -2.099063 0.814292 -2.425305
H -1.319568 -3.113854 -0.184944

Total CPs

Type CP Number
3,-3 47
3,-1 71
3,+1 34
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.569820 -3.070947 -1.856779 0.4361415E+07
2 -0.472856 3.104296 1.745799 0.4361415E+07
3 3.002705 -0.645788 1.934827 0.4361415E+07
4 2.470797 2.612075 -0.006466 0.4361415E+07
5 -0.576601 3.185132 -1.739466 0.4361415E+07
6 -0.205021 0.099917 -5.396565 0.3190538E+03
7 3.911391 3.630782 0.113402 0.3191728E+03
8 0.095011 0.146094 5.506946 0.3190039E+03
9 0.535692 -0.707717 -1.324305 0.3189998E+03
10 -1.913379 -0.066047 0.176942 0.3191913E+03
11 0.227390 1.667191 0.013430 0.3190001E+03
12 0.539200 -0.752775 1.449019 0.3190194E+03
13 -1.274523 -3.278549 1.326258 0.3189789E+03
14 0.091285 1.855714 -2.927836 0.3188327E+03
15 -1.941335 -0.260490 3.567889 0.3190533E+03
16 2.978727 1.380258 -1.350125 0.3188516E+03
17 -2.223977 2.469058 -1.725130 0.3191525E+03
18 3.242994 -0.945820 0.006654 0.3188391E+03
19 -2.218346 2.272797 1.469163 0.3186878E+03
20 1.037134 -3.360483 -0.063536 0.3188822E+03
21 -0.024721 1.731298 2.929674 0.3188679E+03
22 -1.273662 -3.064092 -1.231973 0.3187480E+03
23 2.842296 1.266858 1.285717 0.3188751E+03
24 -1.935995 0.060627 -3.054922 0.3186316E+03
25 1.979199 -0.070568 -3.526706 0.3188565E+03
26 -0.757088 4.598609 -2.799663 0.3191456E+03
27 1.442530 3.579311 -1.271842 0.3189508E+03
28 0.168562 -2.185400 3.637589 0.3188062E+03
29 2.369298 -2.449395 -2.221582 0.3188817E+03
30 -0.822372 4.038206 0.016438 0.3189019E+03
31 2.532298 -2.437677 2.115788 0.3189472E+03
32 0.844745 -4.827041 2.559997 0.3190188E+03
33 2.123026 -0.098692 3.462169 0.3190055E+03
34 -0.043541 -2.078338 -3.443416 0.3188704E+03
35 1.384490 3.526848 1.425462 0.3189109E+03
36 0.690425 -4.690465 -2.564808 0.3191568E+03
37 4.691057 -0.698234 -2.545264 0.3190592E+03
38 -0.939362 4.419984 2.828222 0.3191850E+03
39 4.697006 -0.645513 2.466237 0.3191394E+03
40 -0.003461 -0.077015 -3.604855 0.3882647E+07
41 -0.128697 -0.204850 3.721953 0.3882647E+07
42 0.484152 -3.148665 1.937800 0.3882647E+07
43 3.005427 -0.567575 -1.900738 0.3882647E+07
44 -0.246398 -0.033041 0.075037 0.4276101E+05
45 -2.166987 1.373584 0.998015 0.4208913E+00
46 -2.099063 0.814292 -2.425305 0.4464298E+00
47 -1.319568 -3.113854 -0.184944 0.3980268E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
48 -1.710509 -0.110122 1.878222 0.5019003E-02 0.1681390E-01 0.4262319E-03 0.6029859E+00 0.8749636E+00 0.3224756E-02 -0.2246037E-02 0.9787190E-03
50 -1.837660 0.168530 -1.416958 0.7199429E-02 0.2600363E-01 0.1103741E-02 0.7113379E+00 0.3209167E+00 0.5104662E-02 -0.3708416E-02 0.1396246E-02
54 -2.070490 2.413721 -0.126744 0.6515208E-02 0.2558412E-01 0.8991647E-03 0.6121481E+00 0.3461021E+01 0.4916573E-02 -0.3437116E-02 0.1479457E-02
56 -1.963058 1.015384 2.505625 0.5562803E-02 0.2003177E-01 0.5992004E-03 0.6007816E+00 0.8634118E+00 0.3840074E-02 -0.2672207E-02 0.1167867E-02
57 -2.061592 0.643253 -2.567405 0.3192012E+00 -0.1583211E+01 0.5556462E+01 -0.6489062E+01 0.3114748E-02 0.1641962E+00 -0.7241951E+00 -0.5599989E+00
59 -1.943886 1.207261 -0.814753 0.6967269E-02 0.2519300E-01 0.1024401E-02 0.6951911E+00 0.3747407E-01 0.4928582E-02 -0.3558913E-02 0.1369669E-02
60 -2.057333 0.913340 0.733429 0.5068722E-01 0.1236950E+00 0.1014503E+00 0.3867452E+01 0.9573742E-02 0.4054853E-01 -0.5017331E-01 -0.9624773E-02
61 -2.126146 1.390243 -2.205560 0.3593000E-01 0.1100251E+00 0.5163412E-01 0.2450286E+01 0.9411764E-02 0.2957056E-01 -0.3163484E-01 -0.2064282E-02
63 0.514370 3.316782 1.561914 0.1476268E+00 0.5758862E+00 0.1145954E+01 0.4934222E+01 0.4703776E-01 0.2143790E+00 -0.2847864E+00 -0.7040741E-01
69 -1.385846 2.644606 1.582644 0.1419929E+00 0.5328643E+00 0.1027642E+01 0.4997744E+01 0.8811201E-01 0.1997740E+00 -0.2663320E+00 -0.6655795E-01
70 -1.460906 2.796318 -1.729184 0.2090488E+00 0.8103849E+00 0.2409880E+01 0.6261350E+01 0.1317652E-01 0.3464851E+00 -0.4903740E+00 -0.1438889E+00
73 -1.298205 -3.167723 0.282745 0.7313481E-01 0.1282466E+00 0.2123005E+00 0.6872383E+01 0.4505116E-02 0.5809777E-01 -0.8413389E-01 -0.2603612E-01
78 -0.125919 2.340767 0.861923 0.5288536E-01 0.2031792E+00 0.1093573E+00 0.2527123E+01 0.1020185E-01 0.5525732E-01 -0.5971984E-01 -0.4462519E-02
82 -1.101216 -0.234885 3.639150 0.1959722E+00 0.7649723E+00 0.2120730E+01 0.5956048E+01 0.8550729E-02 0.3173376E+00 -0.4434320E+00 -0.1260945E+00
86 -0.401963 -3.061444 -1.510381 0.1448569E+00 0.5469052E+00 0.1075483E+01 0.5034231E+01 0.9687538E-01 0.2058695E+00 -0.2750127E+00 -0.6914320E-01
87 -0.453768 -3.216106 1.605336 0.1746545E+00 0.6797401E+00 0.1658239E+01 0.5532271E+01 0.2898851E-01 0.2699778E+00 -0.3700205E+00 -0.1000427E+00
89 -1.018134 0.012018 -3.300271 0.1205297E+00 0.4798093E+00 0.7771953E+00 0.4223780E+01 0.1053882E+00 0.1644103E+00 -0.2088682E+00 -0.4445794E-01
90 -1.055955 -0.049565 0.123838 0.1978085E+00 0.5409928E+00 0.1490943E+01 0.8553880E+01 0.1228069E-01 0.2829816E+00 -0.4307150E+00 -0.1477334E+00
91 -0.673466 3.947466 -2.310393 0.2202905E+00 0.8109279E+00 0.2596952E+01 0.6827952E+01 0.9556360E-02 0.3658620E+00 -0.5289920E+00 -0.1631300E+00
92 -0.698330 3.622199 -0.800439 0.1353002E+00 0.5229935E+00 0.9405359E+00 0.4698374E+01 0.3525193E-01 0.1895497E+00 -0.2483510E+00 -0.5880132E-01
93 -0.652968 3.582381 0.821640 0.1260359E+00 0.4923426E+00 0.8074453E+00 0.4434414E+01 0.3838796E-01 0.1730259E+00 -0.2229661E+00 -0.4994024E-01
94 -0.724352 3.813946 2.328002 0.2252560E+00 0.8490132E+00 0.2772005E+01 0.6768502E+01 0.8814517E-02 0.3809417E+00 -0.5496301E+00 -0.1686884E+00
95 -0.176564 2.385030 -0.846805 0.4171661E-01 0.1564740E+00 0.6067442E-01 0.2209798E+01 0.2941909E-01 0.4048634E-01 -0.4185417E-01 -0.1367832E-02
96 -0.223594 2.467332 -2.364005 0.1552932E+00 0.6293720E+00 0.1323617E+01 0.4912393E+01 0.1037628E-01 0.2337171E+00 -0.3100912E+00 -0.7637411E-01
100 -0.239090 2.360251 2.369652 0.1695571E+00 0.7045372E+00 0.1628988E+01 0.5080457E+01 0.1588907E-01 0.2665633E+00 -0.3569923E+00 -0.9042901E-01
101 -0.023007 -1.133633 -3.505905 0.1201003E+00 0.4849135E+00 0.7758575E+00 0.4154537E+01 0.2411154E-01 0.1647602E+00 -0.2082921E+00 -0.4353183E-01
103 0.031275 -1.250538 3.664799 0.1211550E+00 0.4844048E+00 0.7805963E+00 0.4219948E+01 0.1650215E-01 0.1659076E+00 -0.2107140E+00 -0.4480640E-01
105 0.316532 -2.627049 2.831632 0.1289698E+00 0.5215368E+00 0.8993047E+00 0.4349856E+01 0.3082122E-01 0.1814482E+00 -0.2325122E+00 -0.5106402E-01
106 0.186310 -0.467985 2.535673 0.4222618E-01 0.1738045E+00 0.7532254E-01 0.2030121E+01 0.1469135E-01 0.4366925E-01 -0.4388738E-01 -0.2181293E-03
107 0.037977 0.940203 -3.237691 0.1050917E+00 0.4460043E+00 0.6099657E+00 0.3615940E+01 0.2764827E-01 0.1415309E+00 -0.1715608E+00 -0.3002984E-01
108 -0.111241 0.017053 -4.566301 0.2008055E+00 0.7611262E+00 0.2180124E+01 0.6234226E+01 0.7584230E-02 0.3245640E+00 -0.4588465E+00 -0.1342825E+00
110 0.128124 -0.360014 -0.598456 0.1696864E+00 0.4182676E+00 0.1001578E+01 0.8568487E+01 0.6945570E-02 0.2190413E+00 -0.3335157E+00 -0.1144744E+00
111 0.132378 -0.379332 0.735817 0.1702087E+00 0.4195908E+00 0.1008170E+01 0.8585324E+01 0.1293994E-01 0.2200286E+00 -0.3351594E+00 -0.1151309E+00
114 0.244150 -2.528938 -2.687541 0.1345236E+00 0.5280380E+00 0.9362408E+00 0.4609056E+01 0.2502973E-01 0.1894129E+00 -0.2468162E+00 -0.5740337E-01
115 1.736883 -0.687466 1.665839 0.3594077E-01 0.1361739E+00 0.4244660E-01 0.1980759E+01 0.5078355E-01 0.3393430E-01 -0.3382513E-01 0.1091727E-03
116 -0.016780 0.782238 0.047819 0.1601665E+00 0.3816343E+00 0.8563962E+00 0.8529399E+01 0.6127414E-02 0.1992353E+00 -0.3030621E+00 -0.1038268E+00
117 -0.075852 0.810570 3.298551 0.9246625E-01 0.4046180E+00 0.4800848E+00 0.3220130E+01 0.5804645E-02 0.1217248E+00 -0.1422950E+00 -0.2057027E-01
118 0.538845 -1.855626 -1.561139 0.4447346E-01 0.1711219E+00 0.7272847E-01 0.2248066E+01 0.2401763E-01 0.4454920E-01 -0.4631793E-01 -0.1768731E-02
120 0.492850 -1.915281 1.656526 0.4073415E-01 0.1687397E+00 0.6960981E-01 0.1969368E+01 0.1774045E-01 0.4196956E-01 -0.4175420E-01 0.2153672E-03
122 0.320175 -1.477271 2.490613 0.2514345E-01 0.9397658E-01 0.1379304E-01 0.1582347E+01 0.4106025E+02 0.2185874E-01 -0.2022334E-01 0.1635401E-02
126 0.677592 -4.048017 2.271990 0.1934406E+00 0.7340258E+00 0.2015657E+01 0.6074088E+01 0.1126408E-01 0.3081100E+00 -0.4327136E+00 -0.1246036E+00
127 1.046957 -0.074246 -3.551176 0.1275227E+00 0.5250975E+00 0.8953458E+00 0.4239869E+01 0.1286841E-01 0.1802806E+00 -0.2292868E+00 -0.4900623E-01
128 0.252883 -0.379794 -2.412163 0.4309194E-01 0.1777411E+00 0.7848695E-01 0.2053456E+01 0.2174670E-01 0.4483116E-01 -0.4522704E-01 -0.3958861E-03
130 0.485451 3.378658 -1.484608 0.9494127E-01 0.3777924E+00 0.4379878E+00 0.3604002E+01 0.1293818E-01 0.1196973E+00 -0.1449464E+00 -0.2524916E-01
131 0.634791 -3.943556 -2.239046 0.2228414E+00 0.8217110E+00 0.2662361E+01 0.6868901E+01 0.2365471E-02 0.3721290E+00 -0.5388302E+00 -0.1667012E+00
132 0.771029 -3.253041 0.882337 0.9528845E-01 0.4114507E+00 0.5035705E+00 0.3329373E+01 0.1588245E-01 0.1256532E+00 -0.1484436E+00 -0.2279048E-01
133 0.806929 -3.215178 -0.893424 0.1671098E+00 0.6832000E+00 0.1562158E+01 0.5113701E+01 0.2198679E-01 0.2594367E+00 -0.3480734E+00 -0.8863670E-01
134 1.048768 -0.150901 3.574666 0.6273445E-01 0.2631590E+00 0.1907584E+00 0.2593612E+01 0.4619677E-02 0.7229868E-01 -0.7880761E-01 -0.6508936E-02
138 1.323077 2.101635 0.005665 0.4325484E-01 0.1658234E+00 0.6783822E-01 0.2214923E+01 0.3761705E-01 0.4294081E-01 -0.4442578E-01 -0.1484972E-02
139 1.735927 -0.620640 -1.579527 0.3288346E-01 0.1324687E+00 0.4014628E-01 0.1755749E+01 0.3759370E-01 0.3176902E-01 -0.3042087E-01 0.1348149E-02
140 1.522094 -2.725101 -2.044071 0.1447379E+00 0.5766894E+00 0.1114888E+01 0.4767692E+01 0.2864378E-01 0.2106765E+00 -0.2771806E+00 -0.6650411E-01
142 2.097663 -2.117501 -0.146105 0.5527032E-02 0.2174100E-01 0.6413149E-03 0.5476296E+00 0.6953174E+01 0.4119585E-02 -0.2803918E-02 0.1315666E-02
143 1.555876 -2.765436 2.028831 0.7838409E-01 0.3307146E+00 0.3154252E+00 0.2991390E+01 0.3723739E-02 0.9633977E-01 -0.1100009E+00 -0.1366113E-01
144 2.733589 1.945135 -0.716872 0.1598501E+00 0.6510715E+00 0.1421178E+01 0.4983175E+01 0.1531158E-01 0.2436954E+00 -0.3246229E+00 -0.8092750E-01
145 2.450766 -0.302201 -2.754850 0.1271906E+00 0.5193093E+00 0.8809215E+00 0.4268532E+01 0.4177381E-02 0.1789136E+00 -0.2279998E+00 -0.4908624E-01
146 2.518931 -0.350126 2.744703 0.1846947E+00 0.7114250E+00 0.1843190E+01 0.5801959E+01 0.3289784E-01 0.2905566E+00 -0.4032570E+00 -0.1127004E+00
148 1.907756 3.116802 -0.677627 0.1618998E+00 0.6375228E+00 0.1407709E+01 0.5198302E+01 0.5046533E-01 0.2443386E+00 -0.3292966E+00 -0.8495793E-01
149 1.884162 3.083783 0.745807 0.1191212E+00 0.4691071E+00 0.7206671E+00 0.4236330E+01 0.3659919E-01 0.1609884E+00 -0.2047000E+00 -0.4371159E-01
150 2.985426 0.459861 -1.599903 0.1115889E+00 0.4832355E+00 0.7136213E+00 0.3688272E+01 0.1078884E-01 0.1548019E+00 -0.1887950E+00 -0.3399305E-01
151 2.908863 0.360054 1.580554 0.1131974E+00 0.4675055E+00 0.6795260E+00 0.3904398E+01 0.1632953E-01 0.1539729E+00 -0.1910694E+00 -0.3709653E-01
152 3.246684 3.162052 0.058462 0.2245668E+00 0.8277395E+00 0.2707874E+01 0.6907093E+01 0.5248152E-02 0.3761763E+00 -0.5454178E+00 -0.1692414E+00
153 3.915499 -0.645997 2.221869 0.2205732E+00 0.8058640E+00 0.2585374E+01 0.6885559E+01 0.4663097E-02 0.3655117E+00 -0.5295573E+00 -0.1640457E+00
154 3.909820 -0.638151 -2.247104 0.2020211E+00 0.7571726E+00 0.2188189E+01 0.6330133E+01 0.4155596E-02 0.3259039E+00 -0.4625146E+00 -0.1366107E+00
155 3.122607 -0.759823 -0.883896 0.1324918E+00 0.5713488E+00 0.1021116E+01 0.4152983E+01 0.8449248E-02 0.1940915E+00 -0.2453459E+00 -0.5125434E-01
156 -2.176679 1.574489 1.103287 0.2983810E+00 -0.1448744E+01 0.4857869E+01 -0.6337335E+01 0.2462348E-02 0.1410917E+00 -0.6443695E+00 -0.5032778E+00
157 -0.007501 -0.017489 4.678596 0.1901962E+00 0.7184809E+00 0.1939327E+01 0.6033014E+01 0.2093365E-01 0.3003554E+00 -0.4210905E+00 -0.1207352E+00
158 2.657969 -1.559342 -2.064014 0.1181375E+00 0.4872215E+00 0.7652152E+00 0.4022844E+01 0.1569500E-01 0.1628709E+00 -0.2039365E+00 -0.4106556E-01
159 3.119050 -0.797170 0.908559 0.1324857E+00 0.5493090E+00 0.9594880E+00 0.4319281E+01 0.2326292E-01 0.1904107E+00 -0.2434941E+00 -0.5308341E-01
160 2.738658 -1.601275 2.024957 0.1767727E+00 0.6774077E+00 0.1674342E+01 0.5663978E+01 0.3246014E-01 0.2727689E+00 -0.3761859E+00 -0.1034170E+00
161 2.659718 1.883060 0.673788 0.1548418E+00 0.6528536E+00 0.1360249E+01 0.4712788E+01 0.2021250E-01 0.2370073E+00 -0.3108012E+00 -0.7379390E-01
162 -1.307261 -3.103122 -0.422730 0.2704112E+00 -0.1158486E+01 0.3754168E+01 -0.6726103E+01 0.5694485E-02 0.1315896E+00 -0.5528007E+00 -0.4212110E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
49 -1.413622 -0.142619 1.877710 0.4942108E-02 0.1649374E-01 0.3026318E-03 0.5990747E+00 -0.2413339E+01 0.3160665E-02 -0.2197894E-02 0.9627710E-03
52 -1.889834 0.460756 1.968526 0.4404110E-02 0.1546484E-01 0.2210526E-03 0.5272680E+00 -0.1651552E+01 0.2917228E-02 -0.1968246E-02 0.9489818E-03
53 -2.005547 2.469411 -0.119131 0.6511644E-02 0.2615155E-01 0.8317847E-03 0.5983199E+00 -0.4900232E+01 0.5010550E-02 -0.3483212E-02 0.1527338E-02
55 -1.470161 1.342729 -0.751035 0.6385822E-02 0.2347856E-01 0.5016530E-03 0.6451140E+00 -0.1620752E+01 0.4544190E-02 -0.3218742E-02 0.1325449E-02
58 -1.936596 0.812858 -1.259068 0.6055686E-02 0.2144679E-01 0.4482216E-03 0.6464325E+00 -0.1771788E+01 0.4152127E-02 -0.2942557E-02 0.1209570E-02
62 -2.040543 1.704371 -0.252650 0.5382389E-02 0.2057315E-01 0.3704746E-03 0.5536954E+00 -0.1539356E+01 0.3903493E-02 -0.2663700E-02 0.1239793E-02
64 1.601284 -0.684834 0.063166 0.7048943E-02 0.2725720E-01 0.5641198E-03 0.6551469E+00 -0.1392373E+01 0.5286927E-02 -0.3759555E-02 0.1527372E-02
65 -1.301138 1.445095 -2.520053 0.1328878E-01 0.5968082E-01 0.2788377E-02 0.8608353E+00 -0.1426655E+01 0.1208744E-01 -0.9254681E-02 0.2832762E-02
66 -1.252520 0.002936 -1.521919 0.6343416E-02 0.2253777E-01 0.5045012E-03 0.6646213E+00 -0.1831002E+01 0.4380423E-02 -0.3126404E-02 0.1254019E-02
68 1.457201 0.725649 -0.857515 0.6160550E-02 0.2329301E-01 0.3914909E-03 0.6124728E+00 -0.1342480E+01 0.4476598E-02 -0.3129945E-02 0.1346653E-02
72 0.022711 0.882729 1.588653 0.9014529E-02 0.3420117E-01 0.9903516E-03 0.7867026E+00 -0.1515821E+01 0.6821284E-02 -0.5092276E-02 0.1729008E-02
74 -0.377055 -3.220738 0.062608 0.1645282E-01 0.7482760E-01 0.4720418E-02 0.9801336E+00 -0.1513618E+01 0.1552714E-01 -0.1234739E-01 0.3179756E-02
76 -1.783066 1.078862 2.545409 0.5524308E-02 0.2113928E-01 0.4933191E-03 0.5627550E+00 -0.2421080E+01 0.4018891E-02 -0.2752960E-02 0.1265930E-02
79 -1.140528 1.418088 0.679542 0.1292247E-01 0.5297516E-01 0.2427303E-02 0.9256570E+00 -0.1549099E+01 0.1087240E-01 -0.8500999E-02 0.2371396E-02
81 1.008561 -0.383694 2.658955 0.2187997E-01 0.7995238E-01 0.7099802E-02 0.1475229E+01 -0.2053354E+01 0.1823990E-01 -0.1649171E-01 0.1748194E-02
84 0.117841 0.945820 -1.554891 0.7714019E-02 0.2987110E-01 0.6652360E-03 0.6947520E+00 -0.1372744E+01 0.5843225E-02 -0.4218675E-02 0.1624550E-02
85 0.574636 -1.781531 0.059420 0.7521847E-02 0.2931420E-01 0.6498134E-03 0.6788012E+00 -0.1386420E+01 0.5714805E-02 -0.4101060E-02 0.1613745E-02
97 -0.325215 2.808414 -0.134208 0.2743198E-01 0.1065346E+00 0.1588681E-01 0.1613928E+01 -0.4570432E+01 0.2491991E-01 -0.2320616E-01 0.1713751E-02
98 1.372850 0.658239 0.875659 0.7269748E-02 0.2848641E-01 0.6259842E-03 0.6599449E+00 -0.1409500E+01 0.5531046E-02 -0.3940490E-02 0.1590557E-02
99 0.963517 2.536456 0.612769 0.2688019E-01 0.1028190E+00 0.1403072E-01 0.1616567E+01 -0.3288684E+01 0.2406207E-01 -0.2241940E-01 0.1642675E-02
102 0.220147 -1.170576 -2.480701 0.2657262E-01 0.1020540E+00 0.1408660E-01 0.1597743E+01 -0.3675214E+01 0.2380301E-01 -0.2209251E-01 0.1710498E-02
104 0.291826 -1.348940 2.568725 0.2512853E-01 0.9303269E-01 0.1306590E-01 0.1596821E+01 -0.1354122E+02 0.2169530E-01 -0.2013243E-01 0.1562869E-02
109 1.432563 -0.420798 -2.262068 0.2251463E-01 0.7990653E-01 0.8520475E-02 0.1548124E+01 -0.3426621E+01 0.1847214E-01 -0.1696764E-01 0.1504495E-02
112 0.630357 3.516412 0.045535 0.1244371E-01 0.5885608E-01 0.2012194E-02 0.7823575E+00 -0.1142047E+01 0.1172795E-01 -0.8741881E-02 0.2986069E-02
119 1.324586 -1.410128 -2.865529 0.1143746E-01 0.4759021E-01 0.1271123E-02 0.8407070E+00 -0.1109900E+01 0.9598761E-02 -0.7299970E-02 0.2298792E-02
121 0.331684 -1.533472 2.454359 0.2514176E-01 0.9349992E-01 0.1337230E-01 0.1590236E+01 -0.2957978E+02 0.2177861E-01 -0.2018224E-01 0.1596372E-02
123 1.541396 1.405850 -2.220637 0.5026595E-02 0.1966979E-01 0.4476005E-03 0.5167373E+00 -0.2971678E+01 0.3701804E-02 -0.2486159E-02 0.1215645E-02
124 1.639568 -1.329571 -1.733569 0.2244827E-01 0.8236696E-01 0.8113872E-02 0.1494508E+01 -0.2420911E+01 0.1885691E-01 -0.1712209E-01 0.1734826E-02
125 1.437099 1.251814 2.229698 0.4735044E-02 0.1899763E-01 0.3667699E-03 0.4843067E+00 -0.1959242E+01 0.3549633E-02 -0.2349859E-02 0.1199774E-02
129 0.612101 2.633808 -0.758606 0.2532140E-01 0.9631395E-01 0.1203314E-01 0.1562200E+01 -0.3060214E+01 0.2232156E-01 -0.2056464E-01 0.1756925E-02
136 2.115493 -2.149027 0.268681 0.5375783E-02 0.2157700E-01 0.4857485E-03 0.5268558E+00 -0.2054084E+01 0.4069831E-02 -0.2745414E-02 0.1324418E-02
137 1.325195 -1.794222 1.773361 0.2178208E-01 0.7891272E-01 0.7580122E-02 0.1483537E+01 -0.2488450E+01 0.1803004E-01 -0.1633189E-01 0.1698145E-02
141 2.095412 -2.113346 -0.220104 0.5525681E-02 0.2195454E-01 0.6047711E-03 0.5420821E+00 -0.7510960E+01 0.4154973E-02 -0.2821309E-02 0.1333664E-02
147 2.993991 0.552650 -0.048396 0.1213490E-01 0.5820708E-01 0.2276600E-02 0.7586323E+00 -0.1265164E+01 0.1154109E-01 -0.8530404E-02 0.3010683E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
51 1.165101 1.122111 -1.619229 0.3885173E-02 0.1549131E-01 0.9722184E-04 0.4271124E+00 -0.2072374E+00 0.2857575E-02 -0.1842321E-02 0.1015254E-02
67 1.770272 0.329547 -0.049431 0.4094345E-02 0.1575362E-01 0.9503341E-04 0.4583600E+00 -0.4812802E+00 0.2926472E-02 -0.1914538E-02 0.1011934E-02
71 1.551649 -1.622594 0.069021 0.4170027E-02 0.1684943E-01 0.1158418E-03 0.4418342E+00 -0.3301883E+00 0.3118433E-02 -0.2024507E-02 0.1093925E-02
75 -1.319613 0.588312 1.942201 0.3974377E-02 0.1456126E-01 0.9958640E-04 0.4719137E+00 -0.4160501E+00 0.2713196E-02 -0.1786077E-02 0.9271195E-03
77 -1.006693 0.875393 -1.520191 0.4312489E-02 0.1588619E-01 0.1081774E-03 0.4956102E+00 -0.4344057E+00 0.2975754E-02 -0.1979962E-02 0.9957923E-03
80 -1.676531 1.785918 -0.218027 0.5156855E-02 0.2069871E-01 0.2179766E-03 0.5124420E+00 -0.3459667E+00 0.3891738E-02 -0.2608800E-02 0.1282939E-02
83 0.577322 3.283318 0.031951 0.1227707E-01 0.5734558E-01 0.1378680E-02 0.7851230E+00 -0.7491071E+00 0.1143357E-01 -0.8530742E-02 0.2902826E-02
88 -0.594236 -1.912717 0.110532 0.4489668E-02 0.1652532E-01 0.1555874E-03 0.5095112E+00 -0.8821037E+00 0.3105046E-02 -0.2078762E-02 0.1026283E-02
113 1.116918 1.070004 1.711679 0.4173705E-02 0.1710574E-01 0.1417122E-03 0.4358539E+00 -0.4651043E+00 0.3161607E-02 -0.2046778E-02 0.1114828E-02
135 1.266934 -1.342348 -2.725903 0.1138854E-01 0.4682554E-01 0.9582438E-03 0.8483544E+00 -0.8359943E+00 0.9459450E-02 -0.7212516E-02 0.2246934E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 118 1 13 2.422716 2.424144 28
2 133 1 24 1.875616 1.876022 25
3 86 1 26 1.946499 1.947035 25
4 140 1 33 1.938435 1.938882 29
5 114 1 39 1.969493 1.969986 26
6 131 1 41 1.771634 1.771644 25
7 108 2 5 1.811672 1.811681 25
8 78 3 15 2.357270 2.358690 33
9 69 3 23 1.953114 1.954197 27
10 100 3 25 1.867487 1.867788 23
11 93 3 34 1.996256 1.996763 25
12 63 3 40 1.931554 1.932057 28
13 94 3 43 1.766437 1.766449 25
14 115 4 16 2.513227 2.514753 29
15 159 4 22 1.966115 1.966453 24
16 151 4 27 2.026151 2.026507 25
17 160 4 35 1.861423 1.861692 22
18 146 4 38 1.845515 1.845839 26
19 153 4 44 1.775684 1.775694 23
20 128 5 13 2.426805 2.428877 31
21 107 5 18 2.050067 2.050336 25
22 89 5 28 2.013965 2.014857 24
23 127 5 29 1.984210 1.984457 27
24 101 5 39 2.008224 2.008559 24
25 152 6 8 1.768458 1.768460 21
26 138 6 15 2.434353 2.435897 31
27 144 6 20 1.892296 1.892593 26
28 161 6 27 1.901935 1.902454 25
29 148 6 31 1.895800 1.896284 24
30 149 6 40 2.016753 2.017146 25
31 157 7 9 1.832869 1.832879 25
32 106 7 16 2.431571 2.433800 28
33 82 7 19 1.820025 1.820047 25
34 117 7 25 2.094562 2.094704 26
35 103 7 32 2.004509 2.004768 24
36 134 7 38 2.269143 2.269404 29
37 120 10 16 2.445859 2.447927 29
38 87 10 17 1.866491 1.866549 22
39 132 10 24 2.087103 2.087267 30
40 105 10 32 1.979080 1.979346 25
41 143 10 35 2.175336 2.175681 28
42 126 10 37 1.825953 1.825962 26
43 139 11 13 2.539981 2.542128 33
44 150 11 20 2.024337 2.024535 24
45 155 11 22 1.958992 1.959335 25
46 145 11 29 1.985934 1.986218 28
47 158 11 33 2.012175 2.012457 24
48 154 11 42 1.809374 1.809380 25
49 95 12 15 2.454219 2.455659 27
50 96 12 18 1.904114 1.904436 24
51 70 12 21 1.796334 1.796420 28
52 91 12 30 1.776094 1.776112 23
53 130 12 31 2.109725 2.110135 30
54 92 12 34 1.967571 1.968090 25
55 110 13 36 1.739255 1.739313 25
56 48 14 19 3.396633 3.434970 37
57 59 14 21 3.184510 3.198722 36
58 50 14 28 3.234424 3.305087 37
59 90 14 36 1.670419 1.670485 23
60 60 14 45 1.676608 1.679070 26
61 116 15 36 1.766086 1.766110 24
62 122 16 32 2.641898 2.645889 29
63 111 16 36 1.738680 1.738693 22
64 73 17 47 1.520816 1.521670 26
65 56 19 23 3.301352 3.313624 37
66 54 21 23 3.200322 3.221537 36
67 61 21 46 1.801138 1.807228 26
68 142 22 24 3.271291 3.283907 35
69 156 23 45 1.016466 1.016529 18
70 162 26 47 1.049216 1.049308 17
71 57 28 46 0.995500 0.995558 20

Timing

Factor
Cpu 190724.71
System 425.30
Elapsed 192402.41


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