GENERAL INFO

Title: /SiMoW Si01Mo01W11O40-1H-iso-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114670
Program: ADF 2019
Author: Buils, Jordi
Formula: HMoO40SiW11
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: -3
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 0.32
System 0.03
Elapsed 0.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.55
System 0.03
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.66
System 0.04
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.48

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.20
System 0.03
Elapsed 1.27

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -417.2505 eV
Kinetic Energy 411.9457 eV
Coulomb (Steric+OrbInt) Energy -57.8520 eV
XC Energy -394.1343 eV
Solvation -10.8600 eV
Total Bonding Energy -468.1512 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000076739
Orthogonalized Fragments: 0.00048278980882
SCF: 0.00032162534531

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
-8.08173666 6.79576545 -1.32016712 10.64141611

Quadrupole moment

XX YY ZZ XY XZ YZ
10.76367320 -31.86662095 6.71295011 4.75062975 -10.19279181 -15.51430295

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.064560 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.640 41.816 227.265 318.722
Internal Energy (kcal.mol-1): 0.889 0.889 130.838 132.616
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 221.767 227.729
G (kJ.mol-1 // kcal.mol-1) -45010 // -10757.6

QTAIM

Geometry in the CP search

Atom x y z
W 0.124516 -2.532740 2.524504
W -0.106402 -2.538148 -2.519977
W 0.139854 2.512737 -2.546050
W -0.109466 2.523296 2.537467
W 2.532904 -2.526317 0.119887
W 2.519158 2.531057 -0.122588
W -2.471628 2.452499 0.132874
W -2.531638 -2.518715 -0.121458
W -2.504801 -0.149611 -2.557424
W 2.527114 -0.115803 2.522407
W 2.531441 0.113393 -2.525151
Mo -2.537799 0.085048 2.567560
O 0.930208 -0.930559 0.952412
O -0.952495 -0.948239 -0.964663
O 0.952256 0.950969 -0.967290
O -0.968661 0.985155 0.895325
O -3.007905 -1.143532 1.152104
O 3.001258 -1.148563 -1.148867
O -2.968600 1.134240 -1.115493
O 2.990929 1.153253 1.147720
O 1.141406 -1.145483 -2.999491
O 1.140044 1.155908 3.008798
O -1.146925 1.142564 -2.998942
O -1.159918 -1.156771 3.025626
O -1.138353 2.965931 -1.116105
O -1.153927 -2.984809 1.152444
O 1.134055 3.001766 1.141806
O 1.151806 -3.005442 -1.146449
O 3.417448 -1.512641 1.517613
O -3.422819 -1.507426 -1.521023
O 3.415789 1.519221 -1.522120
O -3.406600 1.524449 1.505146
O 1.507652 -1.507932 3.418007
O 1.518731 1.519924 -3.441398
O -1.521123 1.519159 3.409752
O -1.521209 -1.530147 -3.443084
O -1.517411 -3.416423 -1.516913
O -1.531910 3.405065 1.502067
O 1.517222 -3.418527 1.514408
O 1.510462 3.423696 -1.525418
O -0.198018 -3.734071 3.722032
O 0.217240 -3.738568 -3.717892
O -0.227043 3.729976 -3.714033
O 0.194844 3.737876 3.724797
O 3.733460 -3.723447 -0.202019
O 3.715962 3.732843 0.201807
O -3.765846 3.755788 -0.220942
O -3.732772 -3.716778 0.201322
O -3.726586 0.219406 -3.719775
O -3.747694 -0.213941 3.744860
O 3.722911 0.210969 3.724191
O 3.729538 -0.212442 -3.725239
Si -0.002797 0.005355 -0.021389
H -4.087762 3.979531 -1.119442

Total CPs

Type CP Number
3,-3 54
3,+1 40
3,+3 10
3,-1 83

CP type: (3,-3) Atom

CP # x y z rho
1 0.124516 -2.532740 2.524504 0.4361414E+07
2 -0.106402 -2.538148 -2.519977 0.4361414E+07
3 0.139854 2.512737 -2.546050 0.4361414E+07
4 -0.109466 2.523296 2.537467 0.4361414E+07
5 2.532904 -2.526317 0.119887 0.4361414E+07
6 2.519158 2.531057 -0.122588 0.4361414E+07
7 -2.471628 2.452499 0.132874 0.4361413E+07
8 -2.531638 -2.518715 -0.121458 0.4361414E+07
9 -2.504801 -0.149611 -2.557424 0.4361414E+07
10 2.527114 -0.115803 2.522407 0.4361414E+07
11 2.531441 0.113393 -2.525151 0.4361414E+07
12 -2.537799 0.085048 2.567560 0.1240649E+06
13 0.930208 -0.930559 0.952412 0.3186620E+03
14 -0.952495 -0.948239 -0.964663 0.3186587E+03
15 0.952256 0.950969 -0.967290 0.3186582E+03
16 -0.968661 0.985155 0.895325 0.3186572E+03
17 -3.007905 -1.143532 1.152104 0.3189535E+03
18 3.001258 -1.148563 -1.148867 0.3188778E+03
19 -2.968600 1.134240 -1.115493 0.3189391E+03
20 2.990929 1.153253 1.147720 0.3188789E+03
21 1.141406 -1.145483 -2.999491 0.3188800E+03
22 1.140044 1.155908 3.008798 0.3188805E+03
23 -1.146925 1.142564 -2.998942 0.3188777E+03
24 -1.159918 -1.156771 3.025626 0.3189601E+03
25 -1.138353 2.965931 -1.116105 0.3189291E+03
26 -1.153927 -2.984809 1.152444 0.3188837E+03
27 1.134055 3.001766 1.141806 0.3188793E+03
28 1.151806 -3.005442 -1.146449 0.3188781E+03
29 3.417448 -1.512641 1.517613 0.3189850E+03
30 -3.422819 -1.507426 -1.521023 0.3189895E+03
31 3.415789 1.519221 -1.522120 0.3189871E+03
32 -3.406600 1.524449 1.505146 0.3190741E+03
33 1.507652 -1.507932 3.418007 0.3189868E+03
34 1.518731 1.519924 -3.441398 0.3189910E+03
35 -1.521123 1.519159 3.409752 0.3190489E+03
36 -1.521209 -1.530147 -3.443084 0.3189920E+03
37 -1.517411 -3.416423 -1.516913 0.3189872E+03
38 -1.531910 3.405065 1.502067 0.3190204E+03
39 1.517222 -3.418527 1.514408 0.3189854E+03
40 1.510462 3.423696 -1.525418 0.3189896E+03
41 -0.198018 -3.734071 3.722032 0.3193973E+03
42 0.217240 -3.738568 -3.717892 0.3193972E+03
43 -0.227043 3.729976 -3.714033 0.3194032E+03
44 0.194844 3.737876 3.724797 0.3194042E+03
45 3.733460 -3.723447 -0.202019 0.3193993E+03
46 3.715962 3.732843 0.201807 0.3193949E+03
47 -3.765846 3.755788 -0.220942 0.3186747E+03
48 -3.732772 -3.716778 0.201322 0.3193952E+03
49 -3.726586 0.219406 -3.719775 0.3194045E+03
50 -3.747694 -0.213941 3.744860 0.3195520E+03
51 3.722911 0.210969 3.724191 0.3193965E+03
52 3.729538 -0.212442 -3.725239 0.3193962E+03
53 -0.002797 0.005355 -0.021389 0.1943299E+04
54 -4.087762 3.979531 -1.119442 0.4473138E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.166386 -1.242517 -1.210339 0.2922707E-01 0.1145773E+00 0.1834683E-01 0.1667848E+01 -0.4621769E+01 0.2705862E-01 -0.2547291E-01 0.1585711E-02
59 -2.878792 0.143939 0.172884 0.5790297E-02 0.2438563E-01 0.6894185E-03 0.5276111E+00 -0.3551232E+01 0.4600360E-02 -0.3104313E-02 0.1496047E-02
61 -1.660525 0.483168 -0.550118 0.9742568E-02 0.4032722E-01 0.1238219E-02 0.7594000E+00 -0.1396818E+01 0.7997225E-02 -0.5912643E-02 0.2084581E-02
62 -0.512503 0.514672 -1.681869 0.9220817E-02 0.3685323E-01 0.1051543E-02 0.7581466E+00 -0.1414497E+01 0.7306379E-02 -0.5399449E-02 0.1906930E-02
63 -2.150837 0.996887 1.435642 0.2762579E-01 0.1080849E+00 0.1272760E-01 0.1609556E+01 -0.2002629E+01 0.2526284E-01 -0.2350446E-01 0.1758381E-02
65 -1.687919 -0.497610 0.509564 0.8672143E-02 0.3423037E-01 0.9161432E-03 0.7369063E+00 -0.1424790E+01 0.6756086E-02 -0.4954579E-02 0.1801507E-02
68 0.173029 0.172305 -2.882944 0.5674142E-02 0.2358012E-01 0.6129901E-03 0.5275142E+00 -0.2616679E+01 0.4448306E-02 -0.3001581E-02 0.1446725E-02
69 -2.889822 -0.201141 -0.186026 0.5704647E-02 0.2411227E-01 0.6117912E-03 0.5205028E+00 -0.2167358E+01 0.4541649E-02 -0.3055231E-02 0.1486418E-02
70 -0.526569 -1.663759 0.507215 0.8959726E-02 0.3580129E-01 0.9891356E-03 0.7439419E+00 -0.1410994E+01 0.7076636E-02 -0.5202948E-02 0.1873688E-02
72 -1.747026 -1.726544 1.753162 0.1217913E-01 0.6152851E-01 0.2518346E-02 0.7220447E+00 -0.1242294E+01 0.1210585E-01 -0.8829571E-02 0.3276279E-02
74 -1.177470 -1.274384 -2.183312 0.2878247E-01 0.1109585E+00 0.1692023E-01 0.1678801E+01 -0.4010249E+01 0.2625464E-01 -0.2476965E-01 0.1484991E-02
75 -0.145386 -2.880719 -0.142068 0.5460894E-02 0.2261817E-01 0.5911545E-03 0.5159355E+00 -0.3414066E+01 0.4255924E-02 -0.2857307E-02 0.1398617E-02
76 -1.359331 1.101759 2.131077 0.2609368E-01 0.1005105E+00 0.1348767E-01 0.1573840E+01 -0.3509912E+01 0.2334290E-01 -0.2155817E-01 0.1784734E-02
80 0.483111 0.556604 1.659983 0.8591171E-02 0.3390783E-01 0.8805650E-03 0.7323756E+00 -0.1402912E+01 0.6686024E-02 -0.4895091E-02 0.1790933E-02
82 -0.170058 -0.171875 -2.882211 0.5686706E-02 0.2358488E-01 0.6232245E-03 0.5293557E+00 -0.2842103E+01 0.4451012E-02 -0.3005805E-02 0.1445207E-02
85 -0.570543 -0.475776 1.674031 0.8168946E-02 0.3201110E-01 0.7923123E-03 0.7132732E+00 -0.1412486E+01 0.6286545E-02 -0.4570314E-02 0.1716231E-02
87 1.727173 1.739520 1.738121 0.1228620E-01 0.6198247E-01 0.2556127E-02 0.7272887E+00 -0.1244303E+01 0.1220871E-01 -0.8921801E-02 0.3286908E-02
88 2.164756 1.238249 -1.217433 0.2927178E-01 0.1153466E+00 0.1875115E-01 0.1660951E+01 -0.4985270E+01 0.2720714E-01 -0.2557763E-01 0.1629503E-02
92 -0.163157 0.148481 2.912308 0.5350823E-02 0.2218023E-01 0.5692889E-03 0.5085668E+00 -0.3183247E+01 0.4166711E-02 -0.2788363E-02 0.1378347E-02
94 0.520836 -1.670813 -0.520038 0.8871205E-02 0.3507510E-01 0.9531136E-03 0.7468820E+00 -0.1414924E+01 0.6937389E-02 -0.5106004E-02 0.1831385E-02
96 1.736021 -1.737539 -1.735874 0.1228669E-01 0.6202929E-01 0.2559148E-02 0.7267880E+00 -0.1242594E+01 0.1221664E-01 -0.8925953E-02 0.3290685E-02
97 1.211675 -1.209414 2.163452 0.2878588E-01 0.1132302E+00 0.1798121E-01 0.1645445E+01 -0.4837363E+01 0.2663479E-01 -0.2496202E-01 0.1672763E-02
101 0.118629 -0.130005 2.904413 0.5370438E-02 0.2209823E-01 0.5776570E-03 0.5135767E+00 -0.4146576E+01 0.4155918E-02 -0.2787280E-02 0.1368638E-02
102 0.512901 -0.513836 -1.680092 0.9194838E-02 0.3668554E-01 0.1041647E-02 0.7580394E+00 -0.1414046E+01 0.7272968E-02 -0.5374551E-02 0.1898416E-02
104 1.669956 -0.520751 -0.518496 0.8927697E-02 0.3537418E-01 0.9701897E-03 0.7484438E+00 -0.1415782E+01 0.6998846E-02 -0.5154147E-02 0.1844699E-02
105 2.882743 -0.145778 0.146894 0.5508439E-02 0.2282371E-01 0.6003114E-03 0.5187297E+00 -0.3332681E+01 0.4297258E-02 -0.2888588E-02 0.1408670E-02
106 1.665884 0.526920 0.507264 0.8973837E-02 0.3574611E-01 0.9862687E-03 0.7470471E+00 -0.1411182E+01 0.7070352E-02 -0.5204178E-02 0.1866174E-02
108 2.881751 0.154589 -0.153547 0.5503578E-02 0.2282374E-01 0.5947617E-03 0.5179664E+00 -0.3142475E+01 0.4296537E-02 -0.2887139E-02 0.1409398E-02
114 1.255531 1.193093 -2.184169 0.2908297E-01 0.1129299E+00 0.1768131E-01 0.1678298E+01 -0.4273619E+01 0.2671872E-01 -0.2520498E-01 0.1513741E-02
115 2.152907 -1.236222 1.196310 0.2807948E-01 0.1088039E+00 0.1646234E-01 0.1642922E+01 -0.4450179E+01 0.2558217E-01 -0.2396336E-01 0.1618814E-02
117 -0.475750 1.663753 -0.555420 0.9839105E-02 0.4074147E-01 0.1261990E-02 0.7641332E+00 -0.1395330E+01 0.8087409E-02 -0.5989449E-02 0.2097960E-02
124 0.511874 1.685817 0.487047 0.9061106E-02 0.3611475E-01 0.1007343E-02 0.7514450E+00 -0.1411854E+01 0.7149886E-02 -0.5271084E-02 0.1878802E-02
130 -1.229250 -2.163136 -1.221839 0.2908797E-01 0.1145235E+00 0.1849697E-01 0.1655418E+01 -0.5031316E+01 0.2698660E-01 -0.2534231E-01 0.1644283E-02
131 0.141621 -2.880851 0.144354 0.5462427E-02 0.2261670E-01 0.5922982E-03 0.5162102E+00 -0.3479618E+01 0.4255907E-02 -0.2857640E-02 0.1398268E-02
136 1.239546 -2.153018 1.195167 0.2801781E-01 0.1085380E+00 0.1637318E-01 0.1640923E+01 -0.4435230E+01 0.2551061E-01 -0.2388671E-01 0.1623897E-02
141 -1.718687 1.713891 -1.733219 0.1252939E-01 0.6335866E-01 0.2684346E-02 0.7351185E+00 -0.1255807E+01 0.1250045E-01 -0.9161232E-02 0.3339217E-02
143 -1.060824 2.167096 1.368226 0.3038540E-01 0.1169037E+00 0.1665345E-01 0.1744054E+01 -0.2471885E+01 0.2797921E-01 -0.2673250E-01 0.1246708E-02
145 -0.145283 2.871682 0.157960 0.5976000E-02 0.2504475E-01 0.7390556E-03 0.5414780E+00 -0.4221022E+01 0.4739174E-02 -0.3217161E-02 0.1522013E-02
149 0.211526 2.884796 -0.207484 0.5835800E-02 0.2476958E-01 0.6266862E-03 0.5262539E+00 -0.1992005E+01 0.4671391E-02 -0.3150388E-02 0.1521003E-02
150 1.243975 2.166881 -1.212424 0.2916707E-01 0.1140898E+00 0.1816625E-01 0.1669248E+01 -0.4552972E+01 0.2695015E-01 -0.2537784E-01 0.1572310E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -2.316402 -0.036273 -0.005513 0.5007435E-02 0.2112580E-01 0.2100677E-03 0.4780706E+00 -0.2884497E+00 0.3941785E-02 -0.2602119E-02 0.1339666E-02
67 -1.101126 -1.056426 1.108526 0.4933739E-02 0.1925107E-01 0.1316760E-03 0.5118214E+00 -0.8995507E-01 0.3619058E-02 -0.2425349E-02 0.1193710E-02
78 -0.064054 0.043945 2.308601 0.4583403E-02 0.1878114E-01 0.1609977E-03 0.4640213E+00 -0.2504420E+00 0.3493309E-02 -0.2291333E-02 0.1201976E-02
83 0.001504 0.000459 -2.329997 0.5003316E-02 0.2075915E-01 0.2048470E-03 0.4858477E+00 -0.2502488E+00 0.3880099E-02 -0.2570411E-02 0.1309688E-02
89 -1.074736 1.070375 -1.132268 0.5389276E-02 0.2187304E-01 0.1671948E-03 0.5219009E+00 -0.1523213E+00 0.4121156E-02 -0.2774050E-02 0.1347105E-02
90 1.075285 1.094721 1.091794 0.5075597E-02 0.1992231E-01 0.1399329E-03 0.5185038E+00 -0.7166255E-01 0.3750793E-02 -0.2521009E-02 0.1229784E-02
98 -0.001380 -2.323238 -0.003223 0.4801174E-02 0.1985905E-01 0.1880184E-03 0.4741334E+00 -0.2424128E+00 0.3702168E-02 -0.2439574E-02 0.1262594E-02
103 1.095285 -1.097582 -1.089077 0.5149394E-02 0.2021387E-01 0.1437211E-03 0.5234686E+00 -0.1210809E-01 0.3809866E-02 -0.2566266E-02 0.1243600E-02
110 2.321316 0.000981 -0.002323 0.4828133E-02 0.1999339E-01 0.1896785E-03 0.4753632E+00 -0.2468131E+00 0.3728236E-02 -0.2458126E-02 0.1270111E-02
147 0.047254 2.317501 -0.032333 0.5158851E-02 0.2182730E-01 0.2240184E-03 0.4862596E+00 -0.3123969E+00 0.4080122E-02 -0.2703419E-02 0.1376703E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -2.735965 0.530275 -1.790224 0.1249525E+00 0.5214694E+00 0.8612938E+00 0.4126920E+01 0.1582199E-01 0.1765808E+00 -0.2227943E+00 -0.4621349E-01
58 -2.892451 0.030838 0.054376 0.5805153E-02 0.2389479E-01 0.7834687E-03 0.5407536E+00 0.3218642E+01 0.4520847E-02 -0.3067998E-02 0.1452849E-02
60 -2.979244 0.842269 1.998928 0.1198122E+00 0.4740173E+00 0.7310259E+00 0.4233055E+01 0.4868703E-01 0.1626087E+00 -0.2067132E+00 -0.4410443E-01
64 -2.718906 1.742078 -0.534832 0.1619968E+00 0.6923457E+00 0.1529536E+01 0.4791454E+01 0.1624729E-01 0.2536136E+00 -0.3341407E+00 -0.8052714E-01
66 0.382886 -0.381511 0.382528 0.1425239E+00 0.7709434E+00 0.1786720E+01 0.3475924E+01 0.2317914E-02 0.2401464E+00 -0.2875570E+00 -0.4741057E-01
71 -1.708784 -1.699922 -0.538241 0.5020006E-01 0.1944716E+00 0.9626717E-01 0.2420643E+01 0.7360936E-02 0.5202636E-01 -0.5543482E-01 -0.3408464E-02
73 -1.969150 -0.885392 -3.012368 0.1544396E+00 0.6062732E+00 0.1281153E+01 0.5052922E+01 0.4568539E-01 0.2286893E+00 -0.3058104E+00 -0.7712103E-01
77 -1.804953 -0.571478 2.791424 0.1413759E+00 0.5970389E+00 0.1114053E+01 0.4428293E+01 0.1573390E-01 0.2096674E+00 -0.2700752E+00 -0.6040772E-01
79 -1.726349 0.533020 1.703627 0.3963194E-01 0.1571174E+00 0.5801727E-01 0.2020526E+01 0.1255254E-01 0.3941372E-01 -0.3954809E-01 -0.1343761E-03
81 -1.695365 -0.542332 -1.725774 0.5238057E-01 0.2040501E+00 0.1071823E+00 0.2476434E+01 0.6899468E-02 0.5506321E-01 -0.5911390E-01 -0.4050681E-02
84 -0.395859 -0.388659 -0.412007 0.1416765E+00 0.7666110E+00 0.1768359E+01 0.3460997E+01 0.1079034E-02 0.2383201E+00 -0.2849874E+00 -0.4666734E-01
86 0.006009 -0.018484 2.912421 0.5380431E-02 0.2180311E-01 0.6432307E-03 0.5221436E+00 0.4745335E+01 0.4108199E-02 -0.2765621E-02 0.1342578E-02
91 -0.403077 0.412270 0.353835 0.1382766E+00 0.7348954E+00 0.1646947E+01 0.3467120E+01 0.1412834E-01 0.2286480E+00 -0.2735721E+00 -0.4492415E-01
93 0.563613 -2.771259 -1.784158 0.1465837E+00 0.6201144E+00 0.1227671E+01 0.4528460E+01 0.9058746E-02 0.2203592E+00 -0.2856898E+00 -0.6533061E-01
95 0.557175 -1.792135 -2.759533 0.1431231E+00 0.6044537E+00 0.1160923E+01 0.4464434E+01 0.8121954E-02 0.2131816E+00 -0.2752498E+00 -0.6206817E-01
99 0.521546 -1.697998 1.705026 0.4976158E-01 0.1923708E+00 0.9417041E-01 0.2411557E+01 0.7899814E-02 0.5139152E-01 -0.5469034E-01 -0.3298815E-02
100 0.859502 -1.975202 2.982034 0.1441694E+00 0.5698861E+00 0.1108347E+01 0.4793069E+01 0.3703808E-01 0.2087937E+00 -0.2751158E+00 -0.6632214E-01
107 1.707643 0.527920 -1.713361 0.5143393E-01 0.1996483E+00 0.1022413E+00 0.2455258E+01 0.8041124E-02 0.5369922E-01 -0.5748636E-01 -0.3787145E-02
109 1.787141 -0.555902 -2.761834 0.1416447E+00 0.5981582E+00 0.1135221E+01 0.4434018E+01 0.8127521E-02 0.2102032E+00 -0.2708668E+00 -0.6066365E-01
111 1.695250 -0.517645 1.703744 0.5000863E-01 0.1932714E+00 0.9525461E-01 0.2420214E+01 0.7305129E-02 0.5170183E-01 -0.5508580E-01 -0.3383970E-02
112 1.785284 0.560109 2.765617 0.1381065E+00 0.5849320E+00 0.1081143E+01 0.4347083E+01 0.6593673E-02 0.2034365E+00 -0.2606400E+00 -0.5720350E-01
113 1.981419 0.859857 -2.993867 0.1366590E+00 0.5407011E+00 0.9870750E+00 0.4620829E+01 0.3190274E-01 0.1942205E+00 -0.2532657E+00 -0.5904521E-01
116 2.983742 0.861062 -1.979771 0.1440149E+00 0.5681578E+00 0.1103439E+01 0.4799066E+01 0.3849681E-01 0.2083024E+00 -0.2745654E+00 -0.6626297E-01
118 2.978070 1.980847 -0.866073 0.1419952E+00 0.5596737E+00 0.1069549E+01 0.4758471E+01 0.3518269E-01 0.2042453E+00 -0.2685721E+00 -0.6432683E-01
119 1.970917 2.987706 -0.868199 0.1422783E+00 0.5622249E+00 0.1077398E+01 0.4752632E+01 0.3525232E-01 0.2050395E+00 -0.2695227E+00 -0.6448325E-01
120 -2.975811 -0.870503 -1.992983 0.1443889E+00 0.5702657E+00 0.1110820E+01 0.4802037E+01 0.3790792E-01 0.2091458E+00 -0.2757252E+00 -0.6657941E-01
121 -2.768317 -0.562753 1.815213 0.1341149E+00 0.5651051E+00 0.9895574E+00 0.4284949E+01 0.1138134E-01 0.1950778E+00 -0.2488793E+00 -0.5380150E-01
122 -0.008814 -0.009391 -2.894250 0.5721192E-02 0.2315347E-01 0.7377922E-03 0.5446797E+00 0.2969918E+01 0.4384380E-02 -0.2980392E-02 0.1403988E-02
123 -0.535265 1.722552 1.683682 0.4728225E-01 0.1812970E+00 0.8274999E-01 0.2349919E+01 0.1090100E-01 0.4796754E-01 -0.5061084E-01 -0.2643301E-02
125 3.182937 -3.174492 -0.053552 0.2516813E+00 0.9231338E+00 0.3436511E+01 0.7489164E+01 0.1047962E-02 0.4419182E+00 -0.6530529E+00 -0.2111347E+00
126 -3.181825 -3.167240 0.052307 0.2508301E+00 0.9246117E+00 0.3424703E+01 0.7435094E+01 0.1481858E-02 0.4405426E+00 -0.6499322E+00 -0.2093897E+00
127 -2.987484 -1.969040 -0.865493 0.1428773E+00 0.5644663E+00 0.1086866E+01 0.4767025E+01 0.3653379E-01 0.2061954E+00 -0.2712743E+00 -0.6507884E-01
128 -2.768585 -1.782118 0.556218 0.1419085E+00 0.5972909E+00 0.1136619E+01 0.4454249E+01 0.1075441E-01 0.2104019E+00 -0.2714811E+00 -0.6107920E-01
129 -0.856947 -2.986952 -1.974687 0.1436072E+00 0.5670495E+00 0.1097373E+01 0.4785776E+01 0.3765849E-01 0.2075821E+00 -0.2734018E+00 -0.6581970E-01
132 0.000175 -2.887936 0.003291 0.5481407E-02 0.2227439E-01 0.6693453E-03 0.5271823E+00 0.4358424E+01 0.4201675E-02 -0.2834754E-02 0.1366921E-02
133 -0.049215 -3.182990 3.172736 0.2509969E+00 0.9254916E+00 0.3430445E+01 0.7436262E+01 0.1571886E-02 0.4410068E+00 -0.6506408E+00 -0.2096339E+00
134 0.067776 -3.187916 -3.168527 0.2511244E+00 0.9259233E+00 0.3433192E+01 0.7439088E+01 0.1662484E-02 0.4413216E+00 -0.6511623E+00 -0.2098408E+00
135 0.865204 -2.986455 1.975200 0.1455602E+00 0.5765556E+00 0.1135024E+01 0.4814039E+01 0.3718127E-01 0.2117410E+00 -0.2793430E+00 -0.6760206E-01
137 1.702132 1.707742 -0.540207 0.5035089E-01 0.1951186E+00 0.9696441E-01 0.2424709E+01 0.7100954E-02 0.5223251E-01 -0.5568537E-01 -0.3452863E-02
138 2.766329 -1.788678 -0.555209 0.1427868E+00 0.6052876E+00 0.1161271E+01 0.4440835E+01 0.8351091E-02 0.2128805E+00 -0.2744391E+00 -0.6155863E-01
139 2.765871 -0.558266 -1.788089 0.1447324E+00 0.6122009E+00 0.1194206E+01 0.4490853E+01 0.8668569E-02 0.2165878E+00 -0.2801254E+00 -0.6353761E-01
140 -3.158198 3.139543 -0.088508 0.1696551E+00 0.6750422E+00 0.1610125E+01 0.5307548E+01 0.1165662E+00 0.2617912E+00 -0.3548218E+00 -0.9303060E-01
142 -1.687075 1.686847 0.508518 0.7057582E-01 0.2705965E+00 0.2110115E+00 0.3069381E+01 0.1015429E-01 0.7970624E-01 -0.9176336E-01 -0.1205712E-01
144 -1.753518 2.708746 -0.533839 0.1560165E+00 0.6646111E+00 0.1404156E+01 0.4688094E+01 0.1547632E-01 0.2405918E+00 -0.3150309E+00 -0.7443904E-01
146 -1.957114 2.942341 0.863008 0.1543005E+00 0.6095439E+00 0.1277547E+01 0.5018264E+01 0.3472872E-01 0.2290428E+00 -0.3056997E+00 -0.7665686E-01
148 0.539829 1.698417 -1.721747 0.5220826E-01 0.2032883E+00 0.1062410E+00 0.2472100E+01 0.6348105E-02 0.5482093E-01 -0.5881978E-01 -0.3998853E-02
151 2.983011 -0.858620 1.976006 0.1447433E+00 0.5732138E+00 0.1121393E+01 0.4796901E+01 0.3606212E-01 0.2101044E+00 -0.2769053E+00 -0.6680092E-01
152 -1.980077 -2.978474 -0.862826 0.1423710E+00 0.5616420E+00 0.1076605E+01 0.4762735E+01 0.3503534E-01 0.2050633E+00 -0.2697162E+00 -0.6465283E-01
153 -1.793814 -2.751405 0.555534 0.1418644E+00 0.6007429E+00 0.1144334E+01 0.4426362E+01 0.9248524E-02 0.2109199E+00 -0.2716540E+00 -0.6073415E-01
154 -0.863839 2.977781 1.979577 0.1336311E+00 0.5330670E+00 0.9481517E+00 0.4515206E+01 0.4270940E-01 0.1891323E+00 -0.2449978E+00 -0.5586554E-01
155 -0.525543 -1.709094 -1.709933 0.5047831E-01 0.1951557E+00 0.9730335E-01 0.2434482E+01 0.8912161E-02 0.5232191E-01 -0.5585489E-01 -0.3532985E-02
156 -0.558073 -1.796529 2.774956 0.1368187E+00 0.5769689E+00 0.1054900E+01 0.4338804E+01 0.8804658E-02 0.2004679E+00 -0.2566936E+00 -0.5622572E-01
157 1.777764 2.765609 0.550087 0.1418641E+00 0.5994017E+00 0.1140253E+01 0.4436249E+01 0.8731972E-02 0.2106959E+00 -0.2715414E+00 -0.6084549E-01
158 2.890232 -0.001330 0.002441 0.5529963E-02 0.2245420E-01 0.6841055E-03 0.5307044E+00 0.3940826E+01 0.4238889E-02 -0.2864228E-02 0.1374661E-02
159 3.179905 -0.061935 -3.174794 0.2509001E+00 0.9267928E+00 0.3431176E+01 0.7421050E+01 0.1441122E-02 0.4410394E+00 -0.6503807E+00 -0.2093412E+00
160 3.174369 0.060170 3.172965 0.2510603E+00 0.9258426E+00 0.3431846E+01 0.7436572E+01 0.1425779E-02 0.4411861E+00 -0.6509115E+00 -0.2097254E+00
161 -1.777847 0.538696 -2.776004 0.1446888E+00 0.6131619E+00 0.1194097E+01 0.4481566E+01 0.9566606E-02 0.2166905E+00 -0.2800906E+00 -0.6340006E-01
162 -1.988669 0.842330 2.990779 0.1325196E+00 0.5212578E+00 0.9045844E+00 0.4553662E+01 0.4436915E-01 0.1857776E+00 -0.2412408E+00 -0.5546319E-01
163 2.758005 0.559623 1.786160 0.1440179E+00 0.6097268E+00 0.1180920E+01 0.4472037E+01 0.8177798E-02 0.2152345E+00 -0.2780373E+00 -0.6280280E-01
164 -0.555627 -2.757563 1.789731 0.1433923E+00 0.6079542E+00 0.1171596E+01 0.4452649E+01 0.8093435E-02 0.2141177E+00 -0.2762468E+00 -0.6212910E-01
165 0.556685 1.790180 2.772594 0.1500469E+00 0.6346263E+00 0.1290220E+01 0.4600518E+01 0.1025972E-01 0.2274215E+00 -0.2961863E+00 -0.6876488E-01
166 0.874164 1.972162 -3.005730 0.1513808E+00 0.5943962E+00 0.1226410E+01 0.4984886E+01 0.4312371E-01 0.2225243E+00 -0.2964495E+00 -0.7392522E-01
167 1.793592 -2.765561 -0.553687 0.1415242E+00 0.5999240E+00 0.1139720E+01 0.4414703E+01 0.8117134E-02 0.2103409E+00 -0.2707008E+00 -0.6035991E-01
168 1.698838 -1.695876 0.531062 0.4716028E-01 0.1800249E+00 0.8142168E-01 0.2356357E+01 0.6454916E-02 0.4767927E-01 -0.5035232E-01 -0.2673049E-02
169 -0.856963 -1.990826 -2.992006 0.1342703E+00 0.5321805E+00 0.9512534E+00 0.4558837E+01 0.2900796E-01 0.1897853E+00 -0.2465254E+00 -0.5674014E-01
170 -0.544679 1.779430 -2.771034 0.1418939E+00 0.6011078E+00 0.1145277E+01 0.4425206E+01 0.9279264E-02 0.2110190E+00 -0.2717611E+00 -0.6074209E-01
171 -0.538037 2.737817 -1.784185 0.1297660E+00 0.5414732E+00 0.9333324E+00 0.4232895E+01 0.1619390E-01 0.1857455E+00 -0.2361227E+00 -0.5037721E-01
172 -0.056070 2.885616 0.066247 0.5983738E-02 0.2462565E-01 0.8241872E-03 0.5518822E+00 0.3739565E+01 0.4670545E-02 -0.3184676E-02 0.1485869E-02
173 -0.057848 3.171601 -3.178025 0.2510498E+00 0.9309654E+00 0.3447126E+01 0.7395132E+01 0.2144460E-02 0.4420198E+00 -0.6512982E+00 -0.2092784E+00
174 0.054438 3.181019 3.180241 0.2517592E+00 0.9235658E+00 0.3442516E+01 0.7489527E+01 0.1833474E-02 0.4421389E+00 -0.6533864E+00 -0.2112475E+00
175 0.551925 2.762335 1.789850 0.1434558E+00 0.6059965E+00 0.1166543E+01 0.4470331E+01 0.8496839E-02 0.2138746E+00 -0.2762501E+00 -0.6237549E-01
176 1.972681 -0.855434 2.980784 0.1425092E+00 0.5633659E+00 0.1081033E+01 0.4755842E+01 0.3507985E-01 0.2055309E+00 -0.2702204E+00 -0.6468946E-01
177 0.392048 0.396483 -0.413081 0.1416528E+00 0.7670822E+00 0.1769359E+01 0.3457906E+01 0.2995704E-03 0.2383678E+00 -0.2849650E+00 -0.4659724E-01
178 2.754606 1.793229 0.552825 0.1422354E+00 0.6017071E+00 0.1149361E+01 0.4438546E+01 0.9019905E-02 0.2115639E+00 -0.2727010E+00 -0.6113709E-01
179 0.868034 2.980007 -1.990227 0.1453455E+00 0.5742710E+00 0.1127560E+01 0.4821314E+01 0.3903940E-01 0.2110760E+00 -0.2785843E+00 -0.6750828E-01
180 -0.860330 1.977719 2.983491 0.1442061E+00 0.5700851E+00 0.1108910E+01 0.4793430E+01 0.3637108E-01 0.2088751E+00 -0.2752290E+00 -0.6635387E-01
181 -2.952259 1.944395 0.866032 0.1593498E+00 0.6272964E+00 0.1365824E+01 0.5145087E+01 0.4025498E-01 0.2390283E+00 -0.3212326E+00 -0.8220423E-01
182 1.980497 -2.982866 0.861030 0.1429610E+00 0.5668716E+00 0.1092019E+01 0.4751430E+01 0.3399931E-01 0.2067057E+00 -0.2716936E+00 -0.6498782E-01
183 -4.014911 3.928088 -0.922661 0.3293270E+00 -0.1811272E+01 0.6410548E+01 -0.5975051E+01 0.2149618E-02 0.1490565E+00 -0.7509311E+00 -0.6018746E+00
184 3.167017 3.181593 0.052000 0.2509074E+00 0.9250528E+00 0.3426627E+01 0.7435365E+01 0.1241965E-02 0.4407632E+00 -0.6502632E+00 -0.2095000E+00
185 -3.166162 0.049303 -3.186271 0.2511254E+00 0.9317619E+00 0.3450968E+01 0.7392523E+01 0.2849200E-02 0.4422966E+00 -0.6516528E+00 -0.2093561E+00
186 -3.185499 -0.073945 3.197513 0.2414891E+00 0.8644652E+00 0.3095582E+01 0.7464971E+01 0.9209737E-03 0.4129612E+00 -0.6098060E+00 -0.1968449E+00
187 2.985419 -1.975092 0.862934 0.1438028E+00 0.5699446E+00 0.1105478E+01 0.4772280E+01 0.3519011E-01 0.2083214E+00 -0.2741566E+00 -0.6583524E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 99 1 13 2.384868 2.385553 27
2 156 1 24 1.947867 1.948281 25
3 164 1 26 1.929076 1.929435 23
4 100 1 33 1.939496 1.940134 26
5 135 1 39 1.935082 1.935654 23
6 133 1 41 1.726643 1.726647 21
7 155 2 14 2.379640 2.380262 27
8 95 2 21 1.930408 1.930812 25
9 93 2 28 1.920425 1.920822 27
10 169 2 36 1.967199 1.967830 25
11 129 2 37 1.941250 1.941900 27
12 134 2 42 1.726485 1.726488 21
13 148 3 15 2.364657 2.365344 27
14 170 3 23 1.933464 1.933877 27
15 171 3 25 1.970772 1.971130 27
16 166 3 34 1.920579 1.921130 23
17 179 3 40 1.936518 1.937111 23
18 173 3 43 1.726403 1.726406 20
19 123 4 16 2.408470 2.409142 31
20 165 4 22 1.911328 1.911686 23
21 175 4 27 1.929546 1.929899 23
22 180 4 35 1.939574 1.940155 23
23 154 4 38 1.967973 1.968325 23
24 174 4 44 1.725561 1.725567 22
25 168 5 13 2.410015 2.410710 27
26 138 5 18 1.930621 1.931025 25
27 167 5 28 1.934063 1.934462 25
28 187 5 29 1.939999 1.940594 23
29 182 5 39 1.942250 1.942852 23
30 125 5 45 1.725712 1.725715 21
31 137 6 15 2.380205 2.380868 27
32 178 6 20 1.932509 1.932860 23
33 157 6 27 1.933589 1.933997 25
34 118 6 31 1.945880 1.946475 23
35 119 6 40 1.944789 1.945381 23
36 184 6 46 1.726808 1.726813 22
37 142 7 16 2.234579 2.235143 25
38 64 7 19 1.882341 1.882852 23
39 144 7 25 1.897679 1.898209 24
40 181 7 32 1.902257 1.902893 23
41 146 7 38 1.914456 1.915161 26
42 140 7 47 1.870494 1.872238 23
43 71 8 14 2.381403 2.382072 27
44 128 8 17 1.933887 1.934337 27
45 153 8 26 1.933432 1.933777 23
46 127 8 30 1.943114 1.943712 23
47 152 8 37 1.944693 1.945282 23
48 126 8 48 1.726924 1.726927 21
49 81 9 14 2.363123 2.363817 27
50 57 9 19 1.985585 1.985908 26
51 161 9 23 1.925743 1.926123 23
52 120 9 30 1.939212 1.939816 23
53 73 9 36 1.912518 1.913085 25
54 185 9 49 1.726266 1.726268 21
55 79 10 16 2.463485 2.463999 27
56 121 10 17 1.932336 1.932854 28
57 77 10 24 1.910627 1.911132 25
58 60 10 32 1.988822 1.989335 23
59 162 10 35 1.949255 1.950061 23
60 186 10 50 1.714431 1.714443 21
61 111 11 13 2.383027 2.383707 27
62 163 11 20 1.927535 1.927899 23
63 112 11 22 1.943654 1.943996 23
64 151 11 29 1.937384 1.938003 25
65 176 11 33 1.944074 1.944675 23
66 160 11 51 1.726556 1.726562 25
67 107 12 15 2.371137 2.371759 27
68 139 12 18 1.925466 1.925860 26
69 109 12 21 1.934417 1.934821 25
70 116 12 31 1.940230 1.940828 23
71 113 12 34 1.960465 1.961067 23
72 159 12 52 1.726793 1.726798 22
73 66 13 53 1.641561 1.641563 21
74 84 14 53 1.643481 1.643483 23
75 177 15 53 1.643485 1.643486 20
76 91 16 53 1.653259 1.653316 23
77 58 17 19 3.214310 3.223530 35
78 158 18 20 3.251581 3.260184 35
79 122 21 23 3.235988 3.244521 35
80 86 22 24 3.261686 3.270525 35
81 172 25 27 3.203637 3.215378 35
82 132 26 28 3.256031 3.264830 35
83 183 47 54 0.980302 0.980551 19

Timing

Factor
Cpu 55194.46
System 1691.89
Elapsed 57893.37


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