GENERAL INFO

Title: /SiMoW Si01Mo02W07O34-0H-iso-480
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114666
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo2O34SiW7
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(S)
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 0.55
System 0.03
Elapsed 0.62

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.02
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.19
System 0.03
Elapsed 1.27

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -297.7030 eV
Kinetic Energy 346.6980 eV
Coulomb (Steric+OrbInt) Energy 37.8569 eV
XC Energy -361.9549 eV
Solvation -125.7485 eV
Total Bonding Energy -400.8516 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000066747
Orthogonalized Fragments: 0.00041413610812
SCF: 0.00025505305969

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
3.11198084 -31.29285589 -0.00000000 31.44721378

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.10389934 -3.04861617 0.00000000 90.28850001 -0.00000000 -48.18460067

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.011371 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.729 40.675 203.226 292.630
Internal Energy (kcal.mol-1): 0.889 0.889 101.317 103.095
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 184.241 190.203
G (kJ.mol-1 // kcal.mol-1) -38607.5 // -9227.4

QTAIM

Geometry in the CP search

Atom x y z
W 0.106636 -0.055354 3.529092
W 0.106636 -0.055354 -3.529092
W -2.188366 2.867316 0.000000
W 1.103178 2.854939 -1.899231
W -3.145169 -0.044487 -1.684185
W -3.145169 -0.044487 1.684185
W 1.103178 2.854939 1.899231
O 4.717899 0.109285 2.486187
O 1.408182 4.519337 -2.456859
O -4.512035 0.127383 -2.820961
O 0.770672 0.431621 1.377276
O 0.011835 -1.822865 0.000000
O 0.770672 0.431621 -1.377276
O -1.605178 0.406991 0.000000
O -2.895322 -1.798934 1.709866
O 3.320073 0.388084 0.000000
O -2.895322 -1.798934 -1.709866
O 1.494954 3.052795 0.000000
O 2.935185 -1.800457 -1.600920
O -0.755614 3.050238 1.300254
O -0.038913 -1.808397 -3.318411
O -1.667323 0.358167 2.870158
O -1.667323 0.358167 -2.870158
O -0.038913 -1.808397 3.318411
O -0.755614 3.050238 -1.300254
O 2.935185 -1.800457 1.600920
O 2.791464 2.087117 2.122118
O 4.717899 0.109285 -2.486187
O 2.791464 2.087117 -2.122118
O -4.158725 -0.080722 0.000000
O 0.439455 2.061477 3.467973
O 2.076303 -0.098005 -3.572313
O -3.226789 2.067189 1.350519
O -4.512035 0.127383 2.820961
O -3.226789 2.067189 -1.350519
O 2.076303 -0.098005 3.572313
O 0.439455 2.061477 -3.467973
O -0.180999 0.104390 5.285926
O 1.408182 4.519337 2.456859
O -0.180999 0.104390 -5.285926
O -2.838639 4.525280 0.000000
Mo 3.058595 -0.061961 1.869013
Mo 3.058595 -0.061961 -1.869013
Si -0.007267 -0.255576 0.000000

Total CPs

Type CP Number
3,-3 44
3,+1 29
3,+3 8
3,-1 64

CP type: (3,-3) Atom

CP # x y z rho
1 0.106636 -0.055354 3.529092 0.4361415E+07
2 0.106636 -0.055354 -3.529092 0.4361415E+07
3 -2.188366 2.867316 0.000000 0.4361415E+07
4 1.103178 2.854939 -1.899231 0.4361415E+07
5 -3.145169 -0.044487 -1.684185 0.4361415E+07
6 -3.145169 -0.044487 1.684185 0.4361415E+07
7 1.103178 2.854939 1.899231 0.4361415E+07
8 4.717899 0.109285 2.486187 0.3192497E+03
9 1.408182 4.519337 -2.456859 0.3191252E+03
10 -4.512035 0.127383 -2.820961 0.3191276E+03
11 0.770672 0.431621 1.377276 0.3187406E+03
12 0.011835 -1.822865 0.000000 0.3187690E+03
13 0.770672 0.431621 -1.377276 0.3187406E+03
14 -1.605178 0.406991 0.000000 0.3187290E+03
15 -2.895322 -1.798934 1.709866 0.3192040E+03
16 3.320073 0.388084 0.000000 0.3189569E+03
17 -2.895322 -1.798934 -1.709866 0.3192040E+03
18 1.494954 3.052795 0.000000 0.3188571E+03
19 2.935185 -1.800457 -1.600920 0.3193447E+03
20 -0.755614 3.050238 1.300254 0.3188607E+03
21 -0.038913 -1.808397 -3.318411 0.3192085E+03
22 -1.667323 0.358167 2.870158 0.3188177E+03
23 -1.667323 0.358167 -2.870158 0.3188177E+03
24 -0.038913 -1.808397 3.318411 0.3192085E+03
25 -0.755614 3.050238 -1.300254 0.3188607E+03
26 2.935185 -1.800457 1.600920 0.3193447E+03
27 2.791464 2.087117 2.122118 0.3189956E+03
28 4.717899 0.109285 -2.486187 0.3192497E+03
29 2.791464 2.087117 -2.122118 0.3189956E+03
30 -4.158725 -0.080722 0.000000 0.3188839E+03
31 0.439455 2.061477 3.467973 0.3189601E+03
32 2.076303 -0.098005 -3.572313 0.3189448E+03
33 -3.226789 2.067189 1.350519 0.3189541E+03
34 -4.512035 0.127383 2.820961 0.3191276E+03
35 -3.226789 2.067189 -1.350519 0.3189541E+03
36 2.076303 -0.098005 3.572313 0.3189448E+03
37 0.439455 2.061477 -3.467973 0.3189601E+03
38 -0.180999 0.104390 5.285926 0.3191278E+03
39 1.408182 4.519337 2.456859 0.3191252E+03
40 -0.180999 0.104390 -5.285926 0.3191278E+03
41 -2.838639 4.525280 0.000000 0.3191252E+03
42 3.058595 -0.061961 1.869013 0.1240650E+06
43 3.058595 -0.061961 -1.869013 0.1240650E+06
44 -0.007267 -0.255576 0.000000 0.1943418E+04

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 -3.336150 1.227509 0.000000 0.1219713E-01 0.5564016E-01 0.1785898E-02 0.8004250E+00 -0.1129328E+01 0.1112902E-01 -0.8347995E-02 0.2781023E-02
49 -0.996739 1.685712 -2.185779 0.5586782E-02 0.2303108E-01 0.5964257E-03 0.5263020E+00 -0.2777035E+01 0.4343568E-02 -0.2929366E-02 0.1414203E-02
50 -0.996739 1.685712 2.185779 0.5586782E-02 0.2303108E-01 0.5964257E-03 0.5263020E+00 -0.2777035E+01 0.4343568E-02 -0.2929366E-02 0.1414203E-02
52 -0.516605 1.463416 -0.839706 0.6747252E-02 0.2660239E-01 0.5163450E-03 0.6240758E+00 -0.1354066E+01 0.5125478E-02 -0.3600358E-02 0.1525120E-02
53 -0.516605 1.463416 0.839706 0.6747252E-02 0.2660239E-01 0.5163450E-03 0.6240758E+00 -0.1354066E+01 0.5125478E-02 -0.3600358E-02 0.1525120E-02
55 2.399641 1.704967 0.273099 0.5635397E-02 0.2341245E-01 0.5964623E-03 0.5252595E+00 -0.2362732E+01 0.4414475E-02 -0.2975838E-02 0.1438637E-02
56 -0.890215 0.250621 -1.496896 0.9157529E-02 0.3787233E-01 0.1047702E-02 0.7293260E+00 -0.1354591E+01 0.7462941E-02 -0.5457800E-02 0.2005141E-02
65 -0.890215 0.250621 1.496896 0.9157529E-02 0.3787233E-01 0.1047702E-02 0.7293260E+00 -0.1354591E+01 0.7462941E-02 -0.5457800E-02 0.2005141E-02
67 1.735778 0.265377 -0.000000 0.8519628E-02 0.3466777E-01 0.8971002E-03 0.7064069E+00 -0.1375100E+01 0.6798360E-02 -0.4929777E-02 0.1868583E-02
69 1.545888 0.118204 2.365492 0.2828759E-01 0.1069225E+00 0.1500581E-01 0.1692534E+01 -0.3146614E+01 0.2536083E-01 -0.2399104E-01 0.1369791E-02
70 1.681043 1.220647 2.877711 0.1192636E-01 0.5376361E-01 0.1704553E-02 0.7979421E+00 -0.1143834E+01 0.1074811E-01 -0.8055321E-02 0.2692790E-02
71 1.681043 1.220647 -2.877711 0.1192636E-01 0.5376361E-01 0.1704553E-02 0.7979421E+00 -0.1143834E+01 0.1074811E-01 -0.8055321E-02 0.2692790E-02
72 1.879027 1.109706 -1.746089 0.2281104E-01 0.8303558E-01 0.8726017E-02 0.1522617E+01 -0.2770978E+01 0.1910724E-01 -0.1745558E-01 0.1651657E-02
73 1.879027 1.109706 1.746089 0.2281104E-01 0.8303558E-01 0.8726017E-02 0.1522617E+01 -0.2770978E+01 0.1910724E-01 -0.1745558E-01 0.1651657E-02
74 0.961593 1.468241 0.000000 0.6685781E-02 0.2646255E-01 0.5090829E-03 0.6178765E+00 -0.1350550E+01 0.5091699E-02 -0.3567761E-02 0.1523938E-02
88 -1.400604 1.688124 -1.956729 0.5591101E-02 0.2306225E-01 0.6055615E-03 0.5262680E+00 -0.2909668E+01 0.4349414E-02 -0.2933265E-02 0.1416149E-02
89 -1.400604 1.688124 1.956729 0.5591101E-02 0.2306225E-01 0.6055615E-03 0.5262680E+00 -0.2909668E+01 0.4349414E-02 -0.2933265E-02 0.1416149E-02
90 -0.003962 3.038899 -0.000000 0.1271160E-01 0.6383516E-01 0.2712102E-02 0.7474011E+00 -0.1243887E+01 0.1262713E-01 -0.9295469E-02 0.3331660E-02
92 0.606799 1.233244 -2.406243 0.2552985E-01 0.9568828E-01 0.1258867E-01 0.1594049E+01 -0.4009837E+01 0.2230354E-01 -0.2068500E-01 0.1618533E-02
93 1.490024 -1.431673 0.864730 0.5376003E-02 0.1869460E-01 0.4356279E-03 0.6081295E+00 -0.3910602E+01 0.3589465E-02 -0.2505279E-02 0.1084186E-02
94 1.490024 -1.431673 -0.864730 0.5376003E-02 0.1869460E-01 0.4356279E-03 0.6081295E+00 -0.3910602E+01 0.3589465E-02 -0.2505279E-02 0.1084186E-02
95 0.606799 1.233244 2.406243 0.2552985E-01 0.9568828E-01 0.1258867E-01 0.1594049E+01 -0.4009837E+01 0.2230354E-01 -0.2068500E-01 0.1618533E-02
101 2.399641 1.704967 -0.273099 0.5635397E-02 0.2341245E-01 0.5964623E-03 0.5252595E+00 -0.2362732E+01 0.4414475E-02 -0.2975838E-02 0.1438637E-02
103 1.545888 0.118204 -2.365492 0.2828759E-01 0.1069225E+00 0.1500581E-01 0.1692534E+01 -0.3146614E+01 0.2536083E-01 -0.2399104E-01 0.1369791E-02
109 -2.394955 1.236528 -0.658492 0.2482450E-01 0.9261432E-01 0.1186968E-01 0.1571819E+01 -0.4194389E+01 0.2150126E-01 -0.1984894E-01 0.1652321E-02
110 -2.394955 1.236528 0.658492 0.2482450E-01 0.9261432E-01 0.1186968E-01 0.1571819E+01 -0.4194389E+01 0.2150126E-01 -0.1984894E-01 0.1652321E-02
113 2.980160 -1.524788 -0.000000 0.5487872E-02 0.2325991E-01 0.6429506E-03 0.5058384E+00 -0.3173849E+01 0.4366891E-02 -0.2918805E-02 0.1448086E-02
115 1.996881 -1.627963 0.000000 0.3005111E-02 0.1006028E-01 0.5760635E-04 0.4286514E+00 -0.1122800E+01 0.1856394E-02 -0.1197719E-02 0.6586750E-03
129 -2.852648 0.116568 -0.000000 0.2994360E-01 0.1133186E+00 0.1756316E-01 0.1755841E+01 -0.3782079E+01 0.2717684E-01 -0.2602401E-01 0.1152826E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -3.158890 1.149008 0.000000 0.1211526E-01 0.5441111E-01 0.1310963E-02 0.8093701E+00 -0.8025850E+00 0.1090346E-01 -0.8204152E-02 0.2699312E-02
59 1.592829 1.137937 -2.713443 0.1183300E-01 0.5249061E-01 0.1230211E-02 0.8066587E+00 -0.7727224E+00 0.1051269E-01 -0.7902719E-02 0.2609967E-02
62 1.592829 1.137937 2.713443 0.1183300E-01 0.5249061E-01 0.1230211E-02 0.8066587E+00 -0.7727224E+00 0.1051269E-01 -0.7902719E-02 0.2609967E-02
66 -0.930227 1.295061 -1.549968 0.4481849E-02 0.1872076E-01 0.1492815E-03 0.4484545E+00 -0.1663555E+00 0.3469936E-02 -0.2259681E-02 0.1210255E-02
77 2.000053 -1.341630 0.000000 0.2971558E-02 0.1051739E-01 0.4840881E-04 0.4024195E+00 -0.8483659E+00 0.1929248E-02 -0.1229149E-02 0.7000989E-03
97 -0.011712 1.752600 0.000000 0.3826678E-02 0.1520049E-01 0.8240510E-04 0.4244166E+00 -0.5950212E-01 0.2802220E-02 -0.1804319E-02 0.9979014E-03
98 -0.930227 1.295061 1.549968 0.4481849E-02 0.1872076E-01 0.1492815E-03 0.4484545E+00 -0.1663555E+00 0.3469936E-02 -0.2259681E-02 0.1210255E-02
126 1.785042 1.284485 0.000000 0.4380109E-02 0.1821829E-01 0.1376085E-03 0.4435205E+00 -0.2219286E+00 0.3373056E-02 -0.2191540E-02 0.1181516E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -3.175790 1.063690 1.498542 0.8828341E-01 0.3551128E+00 0.3756119E+00 0.3396607E+01 0.2437673E-01 0.1094429E+00 -0.1301076E+00 -0.2066471E-01
48 -3.175790 1.063690 -1.498542 0.8828341E-01 0.3551128E+00 0.3756119E+00 0.3396607E+01 0.2437673E-01 0.1094429E+00 -0.1301076E+00 -0.2066471E-01
51 0.434272 0.186834 -2.408522 0.6162492E-01 0.2223532E+00 0.1458101E+00 0.2979639E+01 0.2163049E-01 0.6466439E-01 -0.7374046E-01 -0.9076077E-02
54 0.434272 0.186834 2.408522 0.6162492E-01 0.2223532E+00 0.1458101E+00 0.2979639E+01 0.2163049E-01 0.6466439E-01 -0.7374046E-01 -0.9076077E-02
57 -0.046743 0.033457 -4.474873 0.2139237E+00 0.8077113E+00 0.2490051E+01 0.6528127E+01 0.2301438E-01 0.3543203E+00 -0.5067128E+00 -0.1523925E+00
58 1.149947 -0.073160 -3.535598 0.1341188E+00 0.5172904E+00 0.9306086E+00 0.4681248E+01 0.4421456E-01 0.1871136E+00 -0.2449046E+00 -0.5779099E-01
60 0.309232 0.030344 -0.562928 0.1172317E+00 0.5351835E+00 0.9405958E+00 0.3615641E+01 0.7756037E-02 0.1698236E+00 -0.2058513E+00 -0.3602769E-01
61 0.309232 0.030344 0.562928 0.1172317E+00 0.5351835E+00 0.9405958E+00 0.3615641E+01 0.7756037E-02 0.1698236E+00 -0.2058513E+00 -0.3602769E-01
63 1.149947 -0.073160 3.535598 0.1341188E+00 0.5172904E+00 0.9306086E+00 0.4681248E+01 0.4421456E-01 0.1871136E+00 -0.2449046E+00 -0.5779099E-01
64 -0.046743 0.033457 4.474873 0.2139237E+00 0.8077113E+00 0.2490051E+01 0.6528127E+01 0.2301438E-01 0.3543203E+00 -0.5067128E+00 -0.1523925E+00
68 1.885512 0.183551 1.600598 0.4811725E-01 0.1731916E+00 0.8278136E-01 0.2532723E+01 0.1923185E-01 0.4714220E-01 -0.5098649E-01 -0.3844296E-02
75 0.923626 1.616011 -1.617621 0.3869760E-01 0.1378623E+00 0.4693803E-01 0.2212964E+01 0.2179259E-01 0.3568890E-01 -0.3691222E-01 -0.1223322E-02
76 2.000113 2.432031 2.011551 0.1744675E+00 0.6744289E+00 0.1640620E+01 0.5565892E+01 0.4098080E-01 0.2688131E+00 -0.3690189E+00 -0.1002058E+00
78 2.524406 -0.075711 2.755676 0.1280708E+00 0.4864793E+00 0.8194868E+00 0.4609270E+01 0.5099470E-01 0.1745097E+00 -0.2273995E+00 -0.5288983E-01
79 1.500940 -1.586878 0.836209 0.5390044E-02 0.1838729E-01 0.5102111E-03 0.6209872E+00 0.2559680E+01 0.3540309E-02 -0.2483796E-02 0.1056513E-02
80 2.524406 -0.075711 -2.755676 0.1280708E+00 0.4864793E+00 0.8194868E+00 0.4609270E+01 0.5099470E-01 0.1745097E+00 -0.2273995E+00 -0.5288983E-01
81 1.885512 0.183551 -1.600598 0.4811725E-01 0.1731916E+00 0.8278136E-01 0.2532723E+01 0.1923185E-01 0.4714220E-01 -0.5098649E-01 -0.3844296E-02
82 3.181712 0.167868 -0.879471 0.1320990E+00 0.5413104E+00 0.9420602E+00 0.4361803E+01 0.8421000E-02 0.1885971E+00 -0.2418666E+00 -0.5326952E-01
83 3.181712 0.167868 0.879471 0.1320990E+00 0.5413104E+00 0.9420602E+00 0.4361803E+01 0.8421000E-02 0.1885971E+00 -0.2418666E+00 -0.5326952E-01
84 1.500940 -1.586878 -0.836209 0.5390044E-02 0.1838729E-01 0.5102111E-03 0.6209872E+00 0.2559680E+01 0.3540309E-02 -0.2483796E-02 0.1056513E-02
85 -1.877035 1.609928 0.000000 0.3650607E-01 0.1293164E+00 0.4015073E-01 0.2140759E+01 0.2202534E-01 0.3308755E-01 -0.3384599E-01 -0.7584381E-03
86 -1.201002 1.684954 -2.064398 0.5625032E-02 0.2267713E-01 0.7126953E-03 0.5406300E+00 0.3123414E+01 0.4290352E-02 -0.2911422E-02 0.1378930E-02
87 -1.201002 1.684954 2.064398 0.5625032E-02 0.2267713E-01 0.7126953E-03 0.5406300E+00 0.3123414E+01 0.4290352E-02 -0.2911422E-02 0.1378930E-02
91 0.284569 1.055454 -3.481432 0.8735159E-01 0.3513495E+00 0.3669960E+00 0.3372810E+01 0.2493018E-01 0.1079347E+00 -0.1280320E+00 -0.2009733E-01
96 0.284569 1.055454 3.481432 0.8735159E-01 0.3513495E+00 0.3669960E+00 0.3372810E+01 0.2493018E-01 0.1079347E+00 -0.1280320E+00 -0.2009733E-01
99 0.923626 1.616011 1.617621 0.3869760E-01 0.1378623E+00 0.4693803E-01 0.2212964E+01 0.2179259E-01 0.3568890E-01 -0.3691222E-01 -0.1223322E-02
100 0.745011 2.418102 -2.728116 0.1696838E+00 0.6533948E+00 0.1541835E+01 0.5484935E+01 0.3880468E-01 0.2582253E+00 -0.3531019E+00 -0.9487660E-01
102 0.745011 2.418102 2.728116 0.1696838E+00 0.6533948E+00 0.1541835E+01 0.5484935E+01 0.3880468E-01 0.2582253E+00 -0.3531019E+00 -0.9487660E-01
104 2.959789 -1.675996 0.000000 0.5507346E-02 0.2191461E-01 0.7267721E-03 0.5400701E+00 0.1779678E+01 0.4145577E-02 -0.2812502E-02 0.1333075E-02
105 2.902015 1.058323 -1.995168 0.7599192E-01 0.3061229E+00 0.2685774E+00 0.3068996E+01 0.2353386E-01 0.9016590E-01 -0.1038011E+00 -0.1363517E-01
106 2.902015 1.058323 1.995168 0.7599192E-01 0.3061229E+00 0.2685774E+00 0.3068996E+01 0.2353386E-01 0.9016590E-01 -0.1038011E+00 -0.1363517E-01
107 -1.416997 2.954362 0.682122 0.1395733E+00 0.5834122E+00 0.1087080E+01 0.4435829E+01 0.1373620E-01 0.2050652E+00 -0.2642774E+00 -0.5921219E-01
108 -1.416997 2.954362 -0.682122 0.1395733E+00 0.5834122E+00 0.1087080E+01 0.4435829E+01 0.1373620E-01 0.2050652E+00 -0.2642774E+00 -0.5921219E-01
111 0.030102 -1.000010 -3.414231 0.2219081E+00 0.8753858E+00 0.2784898E+01 0.6402788E+01 0.5621065E-02 0.3794355E+00 -0.5400246E+00 -0.1605891E+00
112 2.989741 -0.988983 -1.726343 0.2117698E+00 0.8287893E+00 0.2493518E+01 0.6255698E+01 0.6503987E-02 0.3541589E+00 -0.5011204E+00 -0.1469615E+00
114 2.989741 -0.988983 1.726343 0.2117698E+00 0.8287893E+00 0.2493518E+01 0.6255698E+01 0.6503987E-02 0.3541589E+00 -0.5011204E+00 -0.1469615E+00
116 3.942119 0.031812 -2.198996 0.2044334E+00 0.7623253E+00 0.2228639E+01 0.6412972E+01 0.1934848E-01 0.3307530E+00 -0.4709246E+00 -0.1401717E+00
117 3.942119 0.031812 2.198996 0.2044334E+00 0.7623253E+00 0.2228639E+01 0.6412972E+01 0.1934848E-01 0.3307530E+00 -0.4709246E+00 -0.1401717E+00
118 -2.335446 0.179567 -0.824038 0.5842058E-01 0.2106348E+00 0.1284892E+00 0.2877572E+01 0.1965046E-01 0.6036066E-01 -0.6806262E-01 -0.7701962E-02
119 -2.350426 0.163587 -2.304878 0.1407656E+00 0.5858815E+00 0.1112717E+01 0.4480203E+01 0.6703318E-02 0.2070164E+00 -0.2675625E+00 -0.6054604E-01
120 -2.350426 0.163587 2.304878 0.1407656E+00 0.5858815E+00 0.1112717E+01 0.4480203E+01 0.6703318E-02 0.2070164E+00 -0.2675625E+00 -0.6054604E-01
121 -2.335446 0.179567 0.824038 0.5842058E-01 0.2106348E+00 0.1284892E+00 0.2877572E+01 0.1965046E-01 0.6036066E-01 -0.6806262E-01 -0.7701962E-02
122 -3.010090 -0.989853 -1.695610 0.2215505E+00 0.8737759E+00 0.2773235E+01 0.6397362E+01 0.5982410E-02 0.3785402E+00 -0.5386364E+00 -0.1600962E+00
123 -3.010090 -0.989853 1.695610 0.2215505E+00 0.8737759E+00 0.2773235E+01 0.6397362E+01 0.5982410E-02 0.3785402E+00 -0.5386364E+00 -0.1600962E+00
124 -2.733612 2.426482 0.719323 0.1682496E+00 0.6504307E+00 0.1516831E+01 0.5432531E+01 0.3790651E-01 0.2556336E+00 -0.3486596E+00 -0.9302597E-01
125 -2.733612 2.426482 -0.719323 0.1682496E+00 0.6504307E+00 0.1516831E+01 0.5432531E+01 0.3790651E-01 0.2556336E+00 -0.3486596E+00 -0.9302597E-01
127 0.119347 2.948750 -1.568160 0.1328947E+00 0.5571502E+00 0.9804338E+00 0.4280426E+01 0.1174852E-01 0.1922267E+00 -0.2451659E+00 -0.5293917E-01
128 0.119347 2.948750 1.568160 0.1328947E+00 0.5571502E+00 0.9804338E+00 0.4280426E+01 0.1174852E-01 0.1922267E+00 -0.2451659E+00 -0.5293917E-01
130 0.030102 -1.000010 3.414231 0.2219081E+00 0.8753858E+00 0.2784898E+01 0.6402788E+01 0.5621065E-02 0.3794355E+00 -0.5400246E+00 -0.1605891E+00
131 2.389378 1.701291 -0.000000 0.5704587E-02 0.2300117E-01 0.7558217E-03 0.5456367E+00 0.2133038E+01 0.4356456E-02 -0.2962621E-02 0.1393835E-02
132 2.000113 2.432031 -2.011551 0.1744675E+00 0.6744289E+00 0.1640620E+01 0.5565891E+01 0.4098080E-01 0.2688131E+00 -0.3690189E+00 -0.1002058E+00
133 1.298400 2.950095 -0.886209 0.1373050E+00 0.5754481E+00 0.1053800E+01 0.4376070E+01 0.1269652E-01 0.2008331E+00 -0.2578041E+00 -0.5697104E-01
134 1.298400 2.950095 0.886209 0.1373050E+00 0.5754481E+00 0.1053800E+01 0.4376070E+01 0.1269652E-01 0.2008331E+00 -0.2578041E+00 -0.5697104E-01
135 -0.832838 0.158321 -3.165981 0.1407854E+00 0.5869327E+00 0.1115215E+01 0.4473227E+01 0.8684684E-02 0.2072172E+00 -0.2677013E+00 -0.6048407E-01
136 -0.659793 0.019138 -0.000000 0.1156250E+00 0.5241822E+00 0.9047554E+00 0.3607592E+01 0.9896773E-02 0.1661568E+00 -0.2012681E+00 -0.3511129E-01
137 -3.667535 -0.059164 -0.783150 0.1356230E+00 0.5226009E+00 0.9508440E+00 0.4720615E+01 0.4452531E-01 0.1898917E+00 -0.2491332E+00 -0.5924149E-01
138 -3.667535 -0.059164 0.783150 0.1356230E+00 0.5226009E+00 0.9508440E+00 0.4720615E+01 0.4452531E-01 0.1898917E+00 -0.2491332E+00 -0.5924149E-01
139 -3.881786 0.050486 -2.295052 0.2146236E+00 0.8077880E+00 0.2500902E+01 0.6563139E+01 0.2257322E-01 0.3555324E+00 -0.5091178E+00 -0.1535854E+00
140 -2.539354 3.759783 0.000000 0.2174773E+00 0.7993428E+00 0.2520781E+01 0.6780106E+01 0.5216502E-04 0.3590417E+00 -0.5182477E+00 -0.1592060E+00
141 -0.832838 0.158321 3.165981 0.1407854E+00 0.5869327E+00 0.1115215E+01 0.4473227E+01 0.8684684E-02 0.2072172E+00 -0.2677013E+00 -0.6048407E-01
142 1.267723 3.750761 -2.200154 0.2170271E+00 0.8013610E+00 0.2519939E+01 0.6739716E+01 0.9211485E-03 0.3585995E+00 -0.5168588E+00 -0.1582593E+00
143 1.267723 3.750761 2.200154 0.2170271E+00 0.8013610E+00 0.2519939E+01 0.6739716E+01 0.9211485E-03 0.3585995E+00 -0.5168588E+00 -0.1582593E+00
144 -3.881786 0.050486 2.295052 0.2146236E+00 0.8077880E+00 0.2500902E+01 0.6563139E+01 0.2257322E-01 0.3555324E+00 -0.5091178E+00 -0.1535854E+00
145 0.000480 -0.912493 0.000000 0.1693599E+00 0.1078141E+01 0.2929523E+01 0.3313509E+01 0.9147666E-03 0.3285416E+00 -0.3875478E+00 -0.5900621E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 54 1 13 2.303997 2.304623 27
2 141 1 24 1.937039 1.937356 23
3 130 1 26 1.771646 1.771678 25
4 96 1 33 2.143707 2.144097 28
5 63 1 39 1.970603 1.971000 23
6 64 1 41 1.787377 1.787392 23
7 117 2 5 1.778628 1.778645 20
8 51 3 15 2.303997 2.304622 27
9 111 3 23 1.771646 1.771674 22
10 135 3 25 1.937039 1.937357 23
11 58 3 34 1.970603 1.971002 23
12 91 3 40 2.143707 2.144097 28
13 57 3 43 1.787377 1.787394 21
14 85 4 16 2.528499 2.528909 30
15 107 4 22 1.943425 1.943882 25
16 108 4 27 1.943425 1.943836 23
17 124 4 35 1.882134 1.882492 23
18 125 4 38 1.882134 1.882492 23
19 140 4 44 1.780927 1.780931 21
20 68 5 13 2.391656 2.392460 27
21 83 5 18 1.940134 1.940675 25
22 114 5 28 1.763370 1.763443 21
23 106 5 29 2.180357 2.180871 25
24 78 5 39 1.966578 1.967210 27
25 142 6 8 1.781627 1.781631 21
26 75 6 15 2.501094 2.501604 29
27 133 6 20 1.949286 1.949698 23
28 127 6 27 1.962657 1.963071 23
29 132 6 31 1.868031 1.868337 22
30 100 6 40 1.879112 1.879471 25
31 139 7 9 1.786091 1.786105 21
32 118 7 16 2.326346 2.326963 27
33 122 7 19 1.772333 1.772364 23
34 119 7 25 1.937186 1.937547 24
35 137 7 32 1.965983 1.966404 23
36 48 7 38 2.139432 2.139790 25
37 121 10 16 2.326346 2.326964 27
38 123 10 17 1.772333 1.772365 22
39 120 10 24 1.937186 1.937548 26
40 138 10 32 1.965983 1.966403 23
41 47 10 35 2.139432 2.139789 25
42 144 10 37 1.786091 1.786104 21
43 99 11 13 2.501094 2.501603 29
44 134 11 20 1.949286 1.949698 23
45 128 11 22 1.962657 1.963069 23
46 76 11 29 1.868031 1.868343 25
47 102 11 33 1.879112 1.879473 29
48 143 11 42 1.781627 1.781630 21
49 81 12 15 2.391656 2.392461 27
50 82 12 18 1.940134 1.940674 25
51 112 12 21 1.763370 1.763443 21
52 116 12 30 1.778628 1.778645 20
53 105 12 31 2.180357 2.180873 25
54 80 12 34 1.966578 1.967210 26
55 61 13 36 1.724621 1.724677 21
56 84 14 21 3.333080 3.373267 37
57 79 14 28 3.333080 3.373268 37
58 145 14 36 1.567405 1.567406 21
59 60 15 36 1.724621 1.724678 21
60 136 16 36 1.729831 1.729874 22
61 131 18 20 3.229821 3.230543 35
62 104 21 28 3.201840 3.215459 35
63 87 22 24 3.247007 3.247889 35
64 86 25 27 3.247007 3.247889 35

Timing

Factor
Cpu 17727.40
System 824.03
Elapsed 18981.39


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