GENERAL INFO

Title: /PMoW P01Mo03W09O40-2H-iso-242010
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115088
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo3O40PW9
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 0.34
System 0.02
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 0.46
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 -413.2284 eV
Kinetic Energy 402.0183 eV
Coulomb (Steric+OrbInt) Energy -71.3693 eV
XC Energy -371.8683 eV
Solvation -2.1119 eV
Total Bonding Energy -456.5595 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000073268
Orthogonalized Fragments: 0.00048252875855
SCF: 0.00032126604953

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
-2.67789605 -1.95239420 -1.09951076 3.49168931

Quadrupole moment

XX YY ZZ XY XZ YZ
22.04861350 -68.81934383 17.94486235 21.38460743 -9.34504455 -43.43322093

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.338497 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.455 41.674 231.768 322.897
Internal Energy (kcal.mol-1): 0.889 0.889 138.102 139.879
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 224.394 230.355
G (kJ.mol-1 // kcal.mol-1) -43866.4 // -10484.3

QTAIM

Geometry in the CP search

Atom x y z
W 0.069541 -2.525850 2.574429
W -0.084374 -2.564161 -2.531034
W 0.123944 2.550870 -2.562244
W 2.521425 -2.492401 0.128356
W 2.563317 2.548546 -0.093976
W -2.503711 2.503678 0.071614
W -2.558370 0.114741 2.556849
W 2.551395 -0.067206 2.586226
W 2.543266 0.113852 -2.563355
Mo -0.070303 2.568843 2.564608
Mo -2.555348 -2.542864 -0.083125
Mo -2.509452 -0.142369 -2.610781
O 0.908316 -0.893879 0.874218
O -0.871597 -0.910316 -0.935255
O 0.911453 0.903590 -0.916824
O -0.908445 0.894904 0.852327
O -3.012801 -1.159526 1.178312
O 2.998693 -1.180104 -1.121650
O -2.968774 1.181978 -1.139795
O 3.012038 1.179768 1.195952
O 1.179632 -1.171980 -2.991652
O 1.187396 1.197211 3.062371
O -1.142950 1.172666 -3.012885
O -1.190006 -1.169653 3.039347
O -1.143665 3.012800 -1.154489
O -1.156222 -3.011191 1.177365
O 1.179129 3.021894 1.170734
O 1.171214 -3.005386 -1.117134
O 3.365416 -1.478339 1.501582
O -3.361864 -1.474595 -1.514570
O 3.389879 1.471127 -1.482050
O -3.364025 1.506069 1.472117
O 1.482695 -1.473766 3.378702
O 1.523389 1.501386 -3.409284
O -1.490278 1.502066 3.364631
O -1.474696 -1.525194 -3.431133
O -1.497132 -3.373625 -1.508840
O -1.505940 3.348718 1.448094
O 1.509640 -3.333262 1.482676
O 1.516382 3.373219 -1.502559
O -0.189193 -3.741941 3.755016
O 0.243335 -3.777471 -3.699225
O -0.185048 3.756615 -3.742317
O 0.175751 3.788438 3.728020
O 3.829085 -3.746222 -0.226821
O 3.762506 3.742662 0.189481
O -3.772092 3.812828 -0.218806
O -3.752391 -3.724901 0.195905
O -3.716641 0.199430 -3.764270
O -3.769156 -0.148397 3.742755
O 3.757044 0.195709 3.776764
O 3.761824 -0.218763 -3.723055
P 0.002948 -0.002088 -0.038957
H -4.441246 3.770381 -0.937867
H 3.955066 -4.550339 0.325802

Total CPs

Type CP Number
3,-3 55
3,-1 78
3,+1 38
3,+3 14

CP type: (3,-3) Atom

CP # x y z rho
1 0.069541 -2.525850 2.574429 0.4361414E+07
2 -0.084374 -2.564161 -2.531034 0.4361414E+07
3 0.123944 2.550870 -2.562244 0.4361414E+07
4 2.521425 -2.492401 0.128356 0.4361414E+07
5 2.563317 2.548546 -0.093976 0.4361414E+07
6 -2.503711 2.503678 0.071614 0.4361413E+07
7 -2.558370 0.114741 2.556849 0.4361414E+07
8 2.551395 -0.067206 2.586226 0.4361414E+07
9 2.543266 0.113852 -2.563355 0.4361414E+07
10 -0.070303 2.568843 2.564608 0.1240648E+06
11 -2.555348 -2.542864 -0.083125 0.1240648E+06
12 -2.509452 -0.142369 -2.610781 0.1240647E+06
13 0.908316 -0.893879 0.874218 0.3187845E+03
14 -0.871597 -0.910316 -0.935255 0.3187865E+03
15 0.911453 0.903590 -0.916824 0.3187774E+03
16 -0.908445 0.894904 0.852327 0.3187875E+03
17 -3.012801 -1.159526 1.178312 0.3189570E+03
18 2.998693 -1.180104 -1.121650 0.3189449E+03
19 -2.968774 1.181978 -1.139795 0.3190164E+03
20 3.012038 1.179768 1.195952 0.3188834E+03
21 1.179632 -1.171980 -2.991652 0.3188788E+03
22 1.187396 1.197211 3.062371 0.3189556E+03
23 -1.142950 1.172666 -3.012885 0.3189496E+03
24 -1.190006 -1.169653 3.039347 0.3188846E+03
25 -1.143665 3.012800 -1.154489 0.3189144E+03
26 -1.156222 -3.011191 1.177365 0.3189526E+03
27 1.179129 3.021894 1.170734 0.3189563E+03
28 1.171214 -3.005386 -1.117134 0.3189102E+03
29 3.365416 -1.478339 1.501582 0.3190047E+03
30 -3.361864 -1.474595 -1.514570 0.3191348E+03
31 3.389879 1.471127 -1.482050 0.3189867E+03
32 -3.364025 1.506069 1.472117 0.3190072E+03
33 1.482695 -1.473766 3.378702 0.3189782E+03
34 1.523389 1.501386 -3.409284 0.3189894E+03
35 -1.490278 1.502066 3.364631 0.3190508E+03
36 -1.474696 -1.525194 -3.431133 0.3190770E+03
37 -1.497132 -3.373625 -1.508840 0.3190652E+03
38 -1.505940 3.348718 1.448094 0.3190823E+03
39 1.509640 -3.333262 1.482676 0.3190193E+03
40 1.516382 3.373219 -1.502559 0.3189873E+03
41 -0.189193 -3.741941 3.755016 0.3194633E+03
42 0.243335 -3.777471 -3.699225 0.3194605E+03
43 -0.185048 3.756615 -3.742317 0.3194598E+03
44 0.175751 3.788438 3.728020 0.3196159E+03
45 3.829085 -3.746222 -0.226821 0.3187137E+03
46 3.762506 3.742662 0.189481 0.3194508E+03
47 -3.772092 3.812828 -0.218806 0.3187086E+03
48 -3.752391 -3.724901 0.195905 0.3196051E+03
49 -3.716641 0.199430 -3.764270 0.3196158E+03
50 -3.769156 -0.148397 3.742755 0.3194602E+03
51 3.757044 0.195709 3.776764 0.3194604E+03
52 3.761824 -0.218763 -3.723055 0.3194629E+03
53 0.002948 -0.002088 -0.038957 0.2439505E+04
54 -4.441246 3.770381 -0.937867 0.4393708E+00
55 3.955066 -4.550339 0.325802 0.4381158E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.657873 -0.516701 -1.738675 0.3765825E-01 0.1579328E+00 0.5597147E-01 0.1846040E+01 0.1546276E-01 0.3847006E-01 -0.3745692E-01 0.1013140E-02
57 -1.826056 -0.568229 2.797710 0.1397739E+00 0.5939302E+00 0.1112796E+01 0.4367719E+01 0.8685250E-02 0.2070767E+00 -0.2656709E+00 -0.5859417E-01
61 -1.956610 2.933457 0.806846 0.1597227E+00 0.6350733E+00 0.1380354E+01 0.5101920E+01 0.2007358E-01 0.2408494E+00 -0.3229305E+00 -0.8208110E-01
66 -1.680722 -1.694652 -0.503284 0.3523355E-01 0.1466635E+00 0.4724363E-01 0.1779174E+01 0.8041540E-02 0.3531642E-01 -0.3396696E-01 0.1349460E-02
71 -0.468086 -1.699335 -1.696399 0.4315381E-01 0.1737971E+00 0.7160436E-01 0.2105083E+01 0.1817752E-01 0.4421024E-01 -0.4497121E-01 -0.7609626E-03
74 -0.836146 -2.976593 -1.974391 0.1501327E+00 0.5973843E+00 0.1217224E+01 0.4891980E+01 0.3690110E-01 0.2213304E+00 -0.2933147E+00 -0.7198430E-01
75 -0.583050 -2.767783 1.825012 0.1466715E+00 0.6168733E+00 0.1216377E+01 0.4556801E+01 0.9837722E-02 0.2199359E+00 -0.2856535E+00 -0.6571760E-01
76 -0.043227 3.204629 -3.202139 0.2591293E+00 0.9292818E+00 0.3597909E+01 0.7810158E+01 0.3479932E-02 0.4572902E+00 -0.6822599E+00 -0.2249698E+00
77 -0.550269 2.779485 -1.810918 0.1361447E+00 0.5716567E+00 0.1042008E+01 0.4343225E+01 0.1514264E-01 0.1987275E+00 -0.2545408E+00 -0.5581333E-01
80 0.061104 3.222479 3.188046 0.2489361E+00 0.8661098E+00 0.3240058E+01 0.7837664E+01 0.2099543E-02 0.4271965E+00 -0.6378656E+00 -0.2106691E+00
81 0.589359 2.789570 1.823708 0.1358886E+00 0.5755150E+00 0.1021806E+01 0.4300591E+01 0.1329424E-01 0.1990465E+00 -0.2542142E+00 -0.5516770E-01
82 0.594054 1.839726 2.809203 0.1355863E+00 0.5732236E+00 0.1019442E+01 0.4301788E+01 0.1100593E-01 0.1982825E+00 -0.2532591E+00 -0.5497662E-01
83 -0.485470 1.701044 1.677540 0.3214677E-01 0.1323121E+00 0.3752425E-01 0.1692684E+01 0.1728748E-01 0.3138378E-01 -0.2968955E-01 0.1694232E-02
84 0.867657 1.980657 -2.993585 0.1417307E+00 0.5652824E+00 0.1076472E+01 0.4696642E+01 0.2672046E-01 0.2048358E+00 -0.2683509E+00 -0.6351517E-01
85 0.509286 1.690777 -1.703646 0.4056797E-01 0.1619785E+00 0.6093210E-01 0.2037642E+01 0.1782221E-01 0.4074868E-01 -0.4100273E-01 -0.2540531E-03
89 1.993956 2.968190 -0.842464 0.1434407E+00 0.5732090E+00 0.1106504E+01 0.4725208E+01 0.2692188E-01 0.2083903E+00 -0.2734784E+00 -0.6508808E-01
94 0.864141 2.969485 -1.985513 0.1456534E+00 0.5817959E+00 0.1141839E+01 0.4775770E+01 0.2929300E-01 0.2127378E+00 -0.2800266E+00 -0.6728883E-01
96 1.691104 0.499500 -1.703300 0.4143018E-01 0.1657419E+00 0.6420235E-01 0.2062413E+01 0.1754936E-01 0.4186649E-01 -0.4229751E-01 -0.4310178E-03
102 1.820163 0.606478 2.823140 0.1467489E+00 0.6179609E+00 0.1225339E+01 0.4552784E+01 0.1085220E-01 0.2202202E+00 -0.2859503E+00 -0.6573004E-01
103 1.701410 1.690209 -0.498615 0.3917079E-01 0.1561270E+00 0.5580115E-01 0.1994064E+01 0.1220309E-01 0.3899313E-01 -0.3895452E-01 0.3861600E-04
104 2.757213 -1.785162 -0.540105 0.1650761E+00 0.7006463E+00 0.1566154E+01 0.4885640E+01 0.2701192E-01 0.2594038E+00 -0.3436460E+00 -0.8424222E-01
105 2.950579 -1.937249 0.861865 0.1573988E+00 0.6222655E+00 0.1335987E+01 0.5081278E+01 0.3087215E-01 0.2354569E+00 -0.3153474E+00 -0.7989053E-01
111 1.970839 -0.815069 2.988510 0.1444172E+00 0.5780066E+00 0.1122826E+01 0.4739273E+01 0.2575321E-01 0.2104732E+00 -0.2764448E+00 -0.6597158E-01
113 2.967549 -0.816580 2.000882 0.1363474E+00 0.5505472E+00 0.1002973E+01 0.4520952E+01 0.3300314E-01 0.1954661E+00 -0.2532954E+00 -0.5782929E-01
114 2.768186 -0.569943 -1.795316 0.1233026E+00 0.5145585E+00 0.8359261E+00 0.4090710E+01 0.1328362E-01 0.1734643E+00 -0.2182890E+00 -0.4482469E-01
115 2.974958 0.835236 -1.974618 0.1465563E+00 0.5859615E+00 0.1157855E+01 0.4790912E+01 0.3212807E-01 0.2146307E+00 -0.2827709E+00 -0.6814028E-01
116 3.203968 -0.066096 -3.192137 0.2593852E+00 0.9320157E+00 0.3610551E+01 0.7800071E+01 0.4072842E-02 0.4582438E+00 -0.6834837E+00 -0.2252399E+00
117 3.205396 0.075205 3.232042 0.2595681E+00 0.9231812E+00 0.3590845E+01 0.7883971E+01 0.2244215E-02 0.4571275E+00 -0.6834596E+00 -0.2263321E+00
118 -3.196673 -3.176222 0.065770 0.2476791E+00 0.8671789E+00 0.3216056E+01 0.7762237E+01 0.4523310E-03 0.4249985E+00 -0.6332022E+00 -0.2082037E+00
121 -2.958865 -1.966922 -0.837610 0.1289031E+00 0.5064957E+00 0.8529917E+00 0.4475169E+01 0.3423370E-01 0.1788599E+00 -0.2310958E+00 -0.5223593E-01
122 -2.778681 -1.807624 0.582777 0.1353418E+00 0.5744002E+00 0.1017372E+01 0.4280082E+01 0.1094506E-01 0.1981700E+00 -0.2527400E+00 -0.5456997E-01
123 -1.983348 -2.959517 -0.833815 0.1284583E+00 0.5098598E+00 0.8533715E+00 0.4420106E+01 0.3271334E-01 0.1788781E+00 -0.2302912E+00 -0.5141311E-01
125 -1.812279 -2.771807 0.581775 0.1311064E+00 0.5517765E+00 0.9419789E+00 0.4225614E+01 0.8175269E-02 0.1891125E+00 -0.2402809E+00 -0.5116840E-01
128 0.482629 -1.675292 1.689062 0.3689144E-01 0.1442783E+00 0.4744741E-01 0.1952637E+01 0.2592802E-01 0.3578484E-01 -0.3550012E-01 0.2847243E-03
130 -0.822356 -1.999683 -2.990798 0.1378920E+00 0.5482482E+00 0.1012966E+01 0.4625950E+01 0.2459766E-01 0.1970484E+00 -0.2570347E+00 -0.5998635E-01
134 1.687612 -1.662067 0.483805 0.4653626E-01 0.1864646E+00 0.8229515E-01 0.2225030E+01 0.1201428E-01 0.4836449E-01 -0.5011282E-01 -0.1748339E-02
137 -2.939587 -0.844441 -2.016832 0.1406871E+00 0.5559695E+00 0.1035175E+01 0.4716857E+01 0.4953294E-01 0.2019294E+00 -0.2648665E+00 -0.6293707E-01
138 -1.698113 0.497181 1.668915 0.3703101E-01 0.1458941E+00 0.4830126E-01 0.1943203E+01 0.1395292E-01 0.3612825E-01 -0.3578299E-01 0.3452639E-03
139 -2.970754 0.853908 1.970160 0.1426370E+00 0.5758569E+00 0.1106231E+01 0.4659639E+01 0.4141157E-01 0.2077797E+00 -0.2715952E+00 -0.6381548E-01
140 -3.215063 -0.027736 3.200002 0.2592116E+00 0.9247233E+00 0.3589269E+01 0.7852817E+01 0.3014254E-02 0.4566907E+00 -0.6822005E+00 -0.2255099E+00
141 -1.784275 0.552114 -2.803569 0.1316524E+00 0.5569707E+00 0.9537492E+00 0.4215303E+01 0.1273917E-01 0.1906535E+00 -0.2420643E+00 -0.5141080E-01
143 -1.977587 0.852444 2.968332 0.1475907E+00 0.5887640E+00 0.1174897E+01 0.4824329E+01 0.2981080E-01 0.2164770E+00 -0.2857629E+00 -0.6928597E-01
144 0.092847 -3.221822 -3.164296 0.2585811E+00 0.9332749E+00 0.3600495E+01 0.7749345E+01 0.3545674E-02 0.4568903E+00 -0.6804619E+00 -0.2235716E+00
145 0.583994 -2.781685 -1.776212 0.1389374E+00 0.5844541E+00 0.1090968E+01 0.4394352E+01 0.1944413E-01 0.2044214E+00 -0.2627293E+00 -0.5830787E-01
146 -0.070544 -3.185513 3.214802 0.2596411E+00 0.9255397E+00 0.3599598E+01 0.7867571E+01 0.2882290E-02 0.4576628E+00 -0.6839407E+00 -0.2262779E+00
147 0.832397 -2.940173 1.987729 0.1286681E+00 0.5211844E+00 0.8868310E+00 0.4335842E+01 0.3325593E-01 0.1810213E+00 -0.2317465E+00 -0.5072519E-01
148 0.587258 -1.818623 -2.760376 0.1409031E+00 0.5967391E+00 0.1125499E+01 0.4405850E+01 0.8164410E-02 0.2090042E+00 -0.2688235E+00 -0.5981938E-01
149 1.821696 2.783897 0.578613 0.1418106E+00 0.5956368E+00 0.1132793E+01 0.4461485E+01 0.1253336E-01 0.2099988E+00 -0.2710885E+00 -0.6108963E-01
150 -4.294194 3.776448 -0.782400 0.3252814E+00 -0.1824365E+01 0.6360409E+01 -0.5811211E+01 0.2090738E-02 0.1376796E+00 -0.7314507E+00 -0.5937710E+00
152 -1.949850 -0.873197 -3.024108 0.1445857E+00 0.5702695E+00 0.1098827E+01 0.4812922E+01 0.5262283E-01 0.2094059E+00 -0.2762443E+00 -0.6683848E-01
153 0.821721 -1.954393 2.982679 0.1441969E+00 0.5778762E+00 0.1119583E+01 0.4728297E+01 0.2651330E-01 0.2101615E+00 -0.2758539E+00 -0.6569241E-01
155 2.983740 1.963400 -0.831593 0.1425393E+00 0.5677643E+00 0.1088288E+01 0.4720662E+01 0.2495665E-01 0.2063034E+00 -0.2706656E+00 -0.6436228E-01
156 3.213617 3.196130 0.059405 0.2587104E+00 0.9244446E+00 0.3575031E+01 0.7829884E+01 0.1203110E-02 0.4556697E+00 -0.6802282E+00 -0.2245585E+00
157 3.924642 -4.374220 0.207727 0.3243152E+00 -0.1815220E+01 0.6304278E+01 -0.5811605E+01 0.2372353E-02 0.1370193E+00 -0.7278436E+00 -0.5908243E+00
158 -2.783591 -0.562928 1.817989 0.1427089E+00 0.6003404E+00 0.1148806E+01 0.4473360E+01 0.1016238E-01 0.2119542E+00 -0.2738232E+00 -0.6186907E-01
159 -1.772166 2.757519 -0.582448 0.1547331E+00 0.6495184E+00 0.1359587E+01 0.4731445E+01 0.1929284E-01 0.2363014E+00 -0.3102232E+00 -0.7392182E-01
163 -0.367206 0.361043 0.320303 0.2018946E+00 0.7132892E+00 0.2300267E+01 0.6712567E+01 0.1067275E-01 0.3183816E+00 -0.4584409E+00 -0.1400593E+00
164 0.370779 0.364353 -0.394650 0.2033654E+00 0.7385241E+00 0.2401226E+01 0.6562111E+01 0.1713609E-02 0.3250155E+00 -0.4654001E+00 -0.1403845E+00
166 1.695452 -0.475497 1.695297 0.3589443E-01 0.1404955E+00 0.4430573E-01 0.1915707E+01 0.2026504E-01 0.3463043E-01 -0.3413699E-01 0.4934467E-03
167 2.781026 0.596019 1.841058 0.1453457E+00 0.6151846E+00 0.1202266E+01 0.4500680E+01 0.7575354E-02 0.2178953E+00 -0.2819944E+00 -0.6409915E-01
168 -1.674604 1.672815 0.452978 0.4600096E-01 0.1835460E+00 0.8010938E-01 0.2217242E+01 0.1745835E-01 0.4754791E-01 -0.4920932E-01 -0.1661410E-02
169 -2.941188 1.958224 0.818417 0.1502731E+00 0.5931414E+00 0.1205472E+01 0.4934657E+01 0.2436630E-01 0.2208131E+00 -0.2933409E+00 -0.7252778E-01
170 -3.192978 3.183831 -0.108830 0.1812082E+00 0.6958574E+00 0.1800302E+01 0.5746313E+01 0.1150811E+00 0.2825852E+00 -0.3912060E+00 -0.1086208E+00
171 -0.350224 -0.370332 -0.403377 0.2067667E+00 0.7725271E+00 0.2552347E+01 0.6449118E+01 0.2940552E-02 0.3363428E+00 -0.4795538E+00 -0.1432110E+00
172 1.988011 0.852804 -2.995598 0.1510706E+00 0.6000011E+00 0.1232851E+01 0.4921467E+01 0.3464892E-01 0.2230371E+00 -0.2960739E+00 -0.7303680E-01
173 3.208281 -3.180101 -0.031809 0.1814161E+00 0.6916881E+00 0.1793428E+01 0.5792008E+01 0.1203326E+00 0.2822090E+00 -0.3914959E+00 -0.1092870E+00
174 -0.601720 -1.798461 2.806432 0.1508778E+00 0.6382704E+00 0.1307141E+01 0.4616546E+01 0.8748197E-02 0.2291536E+00 -0.2987396E+00 -0.6958600E-01
175 2.786332 1.815547 0.591708 0.1414812E+00 0.6001256E+00 0.1138182E+01 0.4410985E+01 0.1003866E-01 0.2103186E+00 -0.2706059E+00 -0.6028723E-01
176 -2.732937 1.788882 -0.577815 0.1751116E+00 0.7410521E+00 0.1787602E+01 0.5096702E+01 0.1579950E-01 0.2808804E+00 -0.3764978E+00 -0.9561741E-01
177 -0.825296 2.962727 1.967698 0.1220861E+00 0.4883598E+00 0.7706449E+00 0.4239522E+01 0.4817899E-01 0.1676605E+00 -0.2132310E+00 -0.4557053E-01
178 1.965472 -2.920082 0.852465 0.1636662E+00 0.6548332E+00 0.1476922E+01 0.5153245E+01 0.3444969E-01 0.2497437E+00 -0.3357791E+00 -0.8603540E-01
179 1.795248 -2.748085 -0.535604 0.1521845E+00 0.6391199E+00 0.1308650E+01 0.4677152E+01 0.2296428E-01 0.2310725E+00 -0.3023651E+00 -0.7129256E-01
180 -2.733414 0.551230 -1.835278 0.1049508E+00 0.4344187E+00 0.5746517E+00 0.3704087E+01 0.2219965E-01 0.1394500E+00 -0.1702953E+00 -0.3084530E-01
181 -0.819624 1.992782 2.964555 0.1320981E+00 0.5265399E+00 0.9084828E+00 0.4484112E+01 0.3564566E-01 0.1861343E+00 -0.2406336E+00 -0.5449933E-01
182 -0.549973 1.811938 -2.785552 0.1449552E+00 0.6101159E+00 0.1188954E+01 0.4517765E+01 0.1091902E-01 0.2165343E+00 -0.2805397E+00 -0.6400534E-01
183 -3.156133 0.040438 -3.228409 0.2481284E+00 0.8746699E+00 0.3245810E+01 0.7719038E+01 0.4229615E-02 0.4270954E+00 -0.6355234E+00 -0.2084279E+00
184 0.369996 -0.363164 0.328835 0.1991994E+00 0.6877163E+00 0.2188316E+01 0.6807963E+01 0.1030986E-01 0.3097005E+00 -0.4474719E+00 -0.1377714E+00
185 1.812794 -0.571174 -2.774519 0.1457345E+00 0.6165713E+00 0.1208065E+01 0.4510597E+01 0.1010772E-01 0.2186412E+00 -0.2831397E+00 -0.6449842E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -1.722966 1.745862 -1.760326 0.1247915E-01 0.6329852E-01 0.2696299E-02 0.7309058E+00 -0.1267685E+01 0.1247747E-01 -0.9130315E-02 0.3347158E-02
59 1.997519 1.973965 -1.989737 0.1266079E-01 0.5961699E-01 0.2068097E-02 0.7949587E+00 -0.1140625E+01 0.1191088E-01 -0.8917503E-02 0.2993372E-02
60 -0.539925 -1.686852 0.518116 0.8519437E-02 0.3516281E-01 0.9982723E-03 0.6964358E+00 -0.1458958E+01 0.6880828E-02 -0.4970954E-02 0.1909874E-02
63 -1.246869 -1.114715 -2.151800 0.2466736E-01 0.9843617E-01 0.1326345E-01 0.1463287E+01 -0.4376694E+01 0.2240771E-01 -0.2020638E-01 0.2201332E-02
64 -0.113043 -0.128794 -2.873489 0.5050077E-02 0.2078691E-01 0.4917316E-03 0.4927802E+00 -0.3246844E+01 0.3891292E-02 -0.2585857E-02 0.1305435E-02
68 -0.549285 -0.543302 1.674662 0.7945309E-02 0.3252572E-01 0.8287134E-03 0.6702511E+00 -0.1424827E+01 0.6329303E-02 -0.4527177E-02 0.1802127E-02
69 -1.757968 -1.752210 1.760025 0.1229918E-01 0.6239354E-01 0.2593590E-02 0.7237693E+00 -0.1249508E+01 0.1228053E-01 -0.8962673E-02 0.3317856E-02
70 -1.683557 -0.567937 0.499023 0.8424229E-02 0.3472654E-01 0.9752840E-03 0.6920996E+00 -0.1461116E+01 0.6789183E-02 -0.4896730E-02 0.1892452E-02
72 -0.168346 -2.897772 -0.147413 0.5155617E-02 0.2171600E-01 0.5081213E-03 0.4882411E+00 -0.2336275E+01 0.4061110E-02 -0.2693220E-02 0.1367890E-02
73 -1.664271 0.492006 -0.611157 0.9078335E-02 0.3879065E-01 0.1223296E-02 0.7018265E+00 -0.1466299E+01 0.7599454E-02 -0.5501246E-02 0.2098208E-02
78 0.111297 2.907576 -0.087612 0.5048239E-02 0.2090382E-01 0.5333584E-03 0.4897269E+00 -0.5949091E+01 0.3910519E-02 -0.2595082E-02 0.1315437E-02
79 -0.940101 2.080696 1.391721 0.2407054E-01 0.9621635E-01 0.1051177E-01 0.1437168E+01 -0.2193971E+01 0.2179768E-01 -0.1954128E-01 0.2256403E-02
86 0.536997 1.692007 0.533490 0.8338919E-02 0.3445136E-01 0.9542067E-03 0.6858931E+00 -0.1454142E+01 0.6726474E-02 -0.4840109E-02 0.1886365E-02
88 1.751655 1.771458 1.784486 0.1235145E-01 0.6275387E-01 0.2621698E-02 0.7247180E+00 -0.1245815E+01 0.1235393E-01 -0.9019394E-02 0.3334537E-02
90 1.235474 2.109776 -1.155374 0.2595622E-01 0.1056025E+00 0.1605390E-01 0.1484823E+01 -0.7524272E+01 0.2413380E-01 -0.2186696E-01 0.2266835E-02
91 2.120395 1.235896 -1.124593 0.2615977E-01 0.1062080E+00 0.1612324E-01 0.1495705E+01 -0.6706034E+01 0.2432032E-01 -0.2208865E-01 0.2231674E-02
92 0.540948 0.569443 1.688500 0.7574726E-02 0.3068192E-01 0.7428631E-03 0.6561586E+00 -0.1432435E+01 0.5952495E-02 -0.4234510E-02 0.1717985E-02
95 1.170918 1.216472 -2.133823 0.2549660E-01 0.1015023E+00 0.1447050E-01 0.1499482E+01 -0.5275843E+01 0.2325875E-01 -0.2114192E-01 0.2116824E-02
97 1.682488 -0.514448 -0.567331 0.9152928E-02 0.3894920E-01 0.1198412E-02 0.7085676E+00 -0.1434028E+01 0.7641457E-02 -0.5545612E-02 0.2095844E-02
99 1.691726 0.550048 0.529758 0.8497830E-02 0.3536642E-01 0.9914193E-03 0.6895019E+00 -0.1438381E+01 0.6910454E-02 -0.4979303E-02 0.1931151E-02
101 0.987266 -2.078257 1.371850 0.2599813E-01 0.1024624E+00 0.1276357E-01 0.1534448E+01 -0.2538603E+01 0.2362804E-01 -0.2164047E-01 0.1987566E-02
106 1.981899 -1.960468 2.011902 0.1297736E-01 0.6284494E-01 0.2357584E-02 0.7858144E+00 -0.1165824E+01 0.1253184E-01 -0.9352450E-02 0.3179393E-02
109 0.538465 -1.677236 -0.549004 0.9367178E-02 0.3983188E-01 0.1245194E-02 0.7201069E+00 -0.1427501E+01 0.7833780E-02 -0.5709591E-02 0.2124189E-02
110 2.096352 -0.982438 1.363631 0.2570205E-01 0.1007057E+00 0.1269989E-01 0.1531694E+01 -0.2773870E+01 0.2321139E-01 -0.2124634E-01 0.1965046E-02
112 2.895519 0.103599 -0.074798 0.4889339E-02 0.2043190E-01 0.4791212E-03 0.4750303E+00 -0.3249286E+01 0.3809723E-02 -0.2511472E-02 0.1298251E-02
119 -2.891347 -0.157408 -0.159849 0.4844117E-02 0.2047689E-01 0.4391509E-03 0.4667027E+00 -0.2120879E+01 0.3811007E-02 -0.2502792E-02 0.1308215E-02
124 -1.982846 -1.986878 -2.013278 0.1229862E-01 0.5794623E-01 0.1989769E-02 0.7792593E+00 -0.1158971E+01 0.1153917E-01 -0.8591781E-02 0.2947389E-02
126 -1.351493 -2.102876 -1.018722 0.2491627E-01 0.9937193E-01 0.1261726E-01 0.1473967E+01 -0.3030064E+01 0.2266494E-01 -0.2048691E-01 0.2178036E-02
129 -0.509526 1.679488 -0.576242 0.9089119E-02 0.3850381E-01 0.1164142E-02 0.7084552E+00 -0.1427738E+01 0.7553895E-02 -0.5481837E-02 0.2072058E-02
131 -1.020025 1.341906 2.072096 0.2315119E-01 0.9115650E-01 0.1103234E-01 0.1421612E+01 -0.3644390E+01 0.2059230E-01 -0.1839547E-01 0.2196825E-02
132 -2.099753 1.029813 1.306526 0.2592147E-01 0.1023999E+00 0.1362434E-01 0.1527846E+01 -0.3185373E+01 0.2358546E-01 -0.2157094E-01 0.2014522E-02
133 1.748188 -1.751366 -1.729252 0.1262861E-01 0.6421584E-01 0.2757552E-02 0.7349038E+00 -0.1254612E+01 0.1266899E-01 -0.9284026E-02 0.3384967E-02
135 0.565389 -0.528695 -1.686370 0.9347957E-02 0.3926860E-01 0.1238417E-02 0.7279400E+00 -0.1453306E+01 0.7735815E-02 -0.5654482E-02 0.2081334E-02
142 -0.047210 0.062601 2.928021 0.4541869E-02 0.1864094E-01 0.4155758E-03 0.4604720E+00 -0.4356889E+01 0.3464474E-02 -0.2268714E-02 0.1195760E-02
151 -2.087201 -1.315325 -1.071032 0.2426653E-01 0.9735307E-01 0.1310077E-01 0.1439714E+01 -0.4838538E+01 0.2206554E-01 -0.1979281E-01 0.2272730E-02
160 -1.979877 1.994573 1.994141 0.1275465E-01 0.6165960E-01 0.2298847E-02 0.7781441E+00 -0.1177379E+01 0.1227577E-01 -0.9136637E-02 0.3139131E-02
161 -0.525868 0.533123 -1.701298 0.9012692E-02 0.3759760E-01 0.1152791E-02 0.7153918E+00 -0.1470946E+01 0.7386975E-02 -0.5374551E-02 0.2012424E-02
165 1.202947 -1.137840 2.099315 0.2460855E-01 0.9933496E-01 0.1435247E-01 0.1444290E+01 -0.8938844E+01 0.2253368E-01 -0.2023362E-01 0.2300059E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
62 -1.087407 1.093273 -1.147796 0.5167096E-02 0.2162562E-01 0.1697316E-03 0.4921024E+00 -0.2424871E+00 0.4047687E-02 -0.2688970E-02 0.1358717E-02
65 -1.836561 -1.839924 -1.864193 0.1207924E-01 0.5517742E-01 0.1224993E-02 0.7941779E+00 -0.6968227E+00 0.1102210E-01 -0.8249842E-02 0.2772257E-02
67 -1.099135 -1.093840 1.106493 0.4817145E-02 0.1953596E-01 0.1394800E-03 0.4846496E+00 -0.1437777E+00 0.3650498E-02 -0.2417005E-02 0.1233493E-02
87 1.082393 1.101581 1.130448 0.4723341E-02 0.1913033E-01 0.1339674E-03 0.4789677E+00 -0.1176654E+00 0.3570172E-02 -0.2357761E-02 0.1212410E-02
93 0.028897 2.348490 -0.001228 0.4432908E-02 0.1857177E-01 0.1666497E-03 0.4438548E+00 -0.3038336E+00 0.3438761E-02 -0.2234579E-02 0.1204182E-02
98 2.372007 0.041274 -0.009693 0.4408874E-02 0.1855296E-01 0.1712007E-03 0.4402973E+00 -0.2788307E+00 0.3432528E-02 -0.2226815E-02 0.1205713E-02
100 1.863038 1.843879 -1.858811 0.1249967E-01 0.5730993E-01 0.1349544E-02 0.8094951E+00 -0.7524826E+00 0.1148466E-01 -0.8641836E-02 0.2842823E-02
107 1.816655 -1.794901 1.855642 0.1267302E-01 0.5936120E-01 0.1401278E-02 0.7996693E+00 -0.6629178E+00 0.1187142E-01 -0.8902545E-02 0.2968878E-02
108 1.119261 -1.100473 -1.116570 0.5284156E-02 0.2213902E-01 0.1759740E-03 0.4989774E+00 -0.1602917E+00 0.4150123E-02 -0.2765491E-02 0.1384632E-02
120 -2.355893 -0.077370 -0.071009 0.4362354E-02 0.1835390E-01 0.1674307E-03 0.4372733E+00 -0.4286548E+00 0.3393386E-02 -0.2198297E-02 0.1195088E-02
127 -0.026710 -2.341178 -0.002431 0.4567674E-02 0.1916397E-01 0.1781461E-03 0.4521539E+00 -0.3640468E+00 0.3555039E-02 -0.2319086E-02 0.1235953E-02
136 -0.006826 0.029290 2.350650 0.3968809E-02 0.1615857E-01 0.1219542E-03 0.4242714E+00 -0.2452206E+00 0.2978746E-02 -0.1917849E-02 0.1060897E-02
154 0.013091 0.002924 -2.376180 0.4607104E-02 0.1904389E-01 0.1863642E-03 0.4615701E+00 -0.3104738E+00 0.3540235E-02 -0.2319498E-02 0.1220737E-02
162 -1.795649 1.816626 1.825798 0.1237028E-01 0.5761296E-01 0.1293953E-02 0.7913929E+00 -0.6163207E+00 0.1150193E-01 -0.8600621E-02 0.2901310E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 128 1 13 2.501518 2.502489 29
2 174 1 24 1.908371 1.908715 23
3 75 1 26 1.920895 1.921299 23
4 153 1 33 1.936683 1.937352 23
5 147 1 39 1.979325 1.979686 23
6 146 1 41 1.714528 1.714530 20
7 71 2 14 2.429287 2.430367 28
8 148 2 21 1.935988 1.936349 23
9 145 2 28 1.941723 1.942120 23
10 130 2 36 1.955154 1.955826 26
11 74 2 37 1.922498 1.923186 26
12 144 2 42 1.715863 1.715865 22
13 85 3 15 2.457867 2.458858 29
14 182 3 23 1.925499 1.925907 23
15 77 3 25 1.949868 1.950255 23
16 84 3 34 1.943538 1.944225 26
17 94 3 40 1.933410 1.934123 26
18 76 3 43 1.715188 1.715193 21
19 83 4 16 2.537018 2.537953 29
20 82 4 22 1.926382 1.926891 27
21 81 4 27 1.925933 1.926469 26
22 181 4 35 1.947917 1.948800 24
23 177 4 38 1.978854 1.979380 23
24 80 4 44 1.703373 1.703380 21
25 134 5 13 2.390335 2.391854 28
26 104 5 18 1.874146 1.874762 25
27 179 5 28 1.907216 1.907743 24
28 105 5 29 1.904308 1.905155 26
29 178 5 39 1.888104 1.889000 23
30 173 5 45 1.846129 1.848039 23
31 103 6 15 2.472167 2.473158 29
32 175 6 20 1.933603 1.933959 23
33 149 6 27 1.933785 1.934187 23
34 155 6 31 1.941851 1.942511 23
35 89 6 40 1.939140 1.939840 27
36 156 6 46 1.715901 1.715907 23
37 168 7 16 2.396360 2.397508 28
38 176 7 19 1.852211 1.852846 22
39 159 7 25 1.900594 1.901062 23
40 169 7 32 1.922699 1.923493 23
41 61 7 38 1.898509 1.899405 25
42 170 7 47 1.845809 1.847487 23
43 66 8 14 2.495267 2.496228 29
44 122 8 17 1.927204 1.927719 23
45 125 8 26 1.940546 1.941072 25
46 121 8 30 1.959771 1.960631 23
47 123 8 37 1.960267 1.961133 23
48 118 8 48 1.705280 1.705288 20
49 56 9 14 2.465704 2.466715 29
50 180 9 19 2.031913 2.032395 24
51 141 9 23 1.938641 1.939229 23
52 137 9 30 1.924347 1.925190 25
53 152 9 36 1.912041 1.912775 23
54 183 9 49 1.704309 1.704319 21
55 138 10 16 2.497259 2.498254 29
56 158 10 17 1.931483 1.931892 23
57 57 10 24 1.937755 1.938149 25
58 139 10 32 1.939463 1.939957 26
59 143 10 35 1.928213 1.928847 23
60 140 10 50 1.715114 1.715119 21
61 166 11 13 2.512782 2.513717 29
62 167 11 20 1.923538 1.923939 27
63 102 11 22 1.919885 1.920325 26
64 113 11 29 1.957136 1.957588 23
65 111 11 33 1.936117 1.936774 23
66 117 11 51 1.714670 1.714674 21
67 96 12 15 2.448993 2.450032 28
68 114 12 18 1.990038 1.990448 23
69 185 12 21 1.922576 1.922976 23
70 115 12 31 1.930847 1.931526 23
71 172 12 34 1.918592 1.919203 23
72 116 12 52 1.714765 1.714767 20
73 184 13 53 1.564886 1.564937 21
74 171 14 53 1.546951 1.546970 21
75 164 15 53 1.554441 1.554454 21
76 163 16 53 1.558724 1.558770 21
77 157 45 55 0.983802 0.984143 19
78 150 47 54 0.983167 0.983487 19

Timing

Factor
Cpu 69718.63
System 526.76
Elapsed 71470.98


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