GENERAL INFO

Title: /AsW As01W12O40-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115401
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO40W12
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 0.31
System 0.03
Elapsed 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.62
System 0.04
Elapsed 0.70

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.40
System 0.03
Elapsed 0.52

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.20
System 0.02
Elapsed 1.27

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -426.7795 eV
Kinetic Energy 409.4822 eV
Coulomb (Steric+OrbInt) Energy -53.0187 eV
XC Energy -384.2520 eV
Solvation -2.1885 eV
Total Bonding Energy -456.7564 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000066934
Orthogonalized Fragments: 0.00054486454677
SCF: 0.00037162263984

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
-1.19047026 -1.76056694 -1.46485485 2.58120420

Quadrupole moment

XX YY ZZ XY XZ YZ
20.44364874 -74.23652811 13.63662678 23.62661210 -12.53229860 -44.07026084

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.260983 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.780 41.958 237.350 329.088
Internal Energy (kcal.mol-1): 0.889 0.889 137.326 139.103
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 228.539 234.501
G (kJ.mol-1 // kcal.mol-1) -43896.3 // -10491.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.079479 -2.523133 2.585957
W -0.095500 -2.567175 -2.543997
W 0.141542 2.552694 -2.569353
W -0.094024 2.558161 2.560090
W 2.527678 -2.509714 0.140438
W 2.563758 2.558915 -0.099104
W -2.512859 2.521696 0.087321
W -2.547820 -2.549439 -0.101079
W -2.515303 -0.139623 -2.585090
W -2.572109 0.119580 2.557715
W 2.560736 -0.082438 2.582811
W 2.559311 0.120376 -2.557360
O 0.989242 -0.974127 0.958588
O -0.966690 -0.980967 -0.987915
O 0.991893 0.981928 -0.987178
O -0.978916 0.986692 0.944864
O -2.984154 -1.146933 1.159344
O 2.986741 -1.160242 -1.095332
O -2.955266 1.159059 -1.123144
O 2.992279 1.164052 1.171629
O 1.164625 -1.154224 -2.961007
O 1.151667 1.171621 3.020211
O -1.126920 1.141290 -2.976273
O -1.163480 -1.139349 3.023240
O -1.135547 2.984734 -1.136099
O -1.134947 -2.980185 1.160326
O 1.143260 2.998617 1.147117
O 1.160747 -2.983478 -1.102037
O 3.396258 -1.495339 1.519123
O -3.386137 -1.499222 -1.514276
O 3.413350 1.500796 -1.500544
O -3.391924 1.521252 1.478613
O 1.505694 -1.490828 3.405941
O 1.537733 1.509525 -3.429204
O -1.517378 1.524121 3.385079
O -1.492880 -1.531815 -3.430755
O -1.498558 -3.403450 -1.507881
O -1.529288 3.381048 1.465960
O 1.532805 -3.359508 1.501616
O 1.524627 3.402461 -1.522206
O -0.209462 -3.734631 3.763745
O 0.256580 -3.774076 -3.710103
O -0.204072 3.746743 -3.750371
O 0.189586 3.778172 3.730383
O 3.835557 -3.751308 -0.246625
O 3.753546 3.754251 0.215182
O -3.781248 3.816873 -0.239466
O -3.740389 -3.741555 0.214796
O -3.719990 0.215936 -3.752210
O -3.780210 -0.177125 3.736985
O 3.757651 0.220867 3.771991
O 3.772096 -0.240006 -3.714645
As 0.008807 0.004087 -0.025441
H -4.405979 3.822836 -0.998426
H 3.943804 -4.600345 0.238372

Total CPs

Type CP Number
3,-3 55
3,+3 10
3,+1 38
3,-1 82

CP type: (3,-3) Atom

CP # x y z rho
1 0.079479 -2.523133 2.585957 0.4361414E+07
2 -0.095500 -2.567175 -2.543997 0.4361413E+07
3 0.141542 2.552694 -2.569353 0.4361413E+07
4 -0.094024 2.558161 2.560090 0.4361414E+07
5 2.527678 -2.509714 0.140438 0.4361414E+07
6 2.563758 2.558915 -0.099104 0.4361414E+07
7 -2.512859 2.521696 0.087321 0.4361413E+07
8 -2.547820 -2.549439 -0.101079 0.4361414E+07
9 -2.515303 -0.139623 -2.585090 0.4361413E+07
10 -2.572109 0.119580 2.557715 0.4361414E+07
11 2.560736 -0.082438 2.582811 0.4361414E+07
12 2.559311 0.120376 -2.557360 0.4361413E+07
13 0.989242 -0.974127 0.958588 0.3190295E+03
14 -0.966690 -0.980967 -0.987915 0.3190251E+03
15 0.991893 0.981928 -0.987178 0.3190260E+03
16 -0.978916 0.986692 0.944864 0.3190273E+03
17 -2.984154 -1.146933 1.159344 0.3188744E+03
18 2.986741 -1.160242 -1.095332 0.3189373E+03
19 -2.955266 1.159059 -1.123144 0.3189422E+03
20 2.992279 1.164052 1.171629 0.3188746E+03
21 1.164625 -1.154224 -2.961007 0.3188730E+03
22 1.151667 1.171621 3.020211 0.3188739E+03
23 -1.126920 1.141290 -2.976273 0.3188716E+03
24 -1.163480 -1.139349 3.023240 0.3188751E+03
25 -1.135547 2.984734 -1.136099 0.3189097E+03
26 -1.134947 -2.980185 1.160326 0.3188758E+03
27 1.143260 2.998617 1.147117 0.3188757E+03
28 1.160747 -2.983478 -1.102037 0.3189062E+03
29 3.396258 -1.495339 1.519123 0.3190134E+03
30 -3.386137 -1.499222 -1.514276 0.3189984E+03
31 3.413350 1.500796 -1.500544 0.3189987E+03
32 -3.391924 1.521252 1.478613 0.3190128E+03
33 1.505694 -1.490828 3.405941 0.3189908E+03
34 1.537733 1.509525 -3.429204 0.3189988E+03
35 -1.517378 1.524121 3.385079 0.3189917E+03
36 -1.492880 -1.531815 -3.430755 0.3189996E+03
37 -1.498558 -3.403450 -1.507881 0.3189991E+03
38 -1.529288 3.381048 1.465960 0.3190326E+03
39 1.532805 -3.359508 1.501616 0.3190323E+03
40 1.524627 3.402461 -1.522206 0.3189994E+03
41 -0.209462 -3.734631 3.763745 0.3194673E+03
42 0.256580 -3.774076 -3.710103 0.3194645E+03
43 -0.204072 3.746743 -3.750371 0.3194651E+03
44 0.189586 3.778172 3.730383 0.3194669E+03
45 3.835557 -3.751308 -0.246625 0.3187050E+03
46 3.753546 3.754251 0.215182 0.3194551E+03
47 -3.781248 3.816873 -0.239466 0.3186930E+03
48 -3.740389 -3.741555 0.214796 0.3194551E+03
49 -3.719990 0.215936 -3.752210 0.3194673E+03
50 -3.780210 -0.177125 3.736985 0.3194653E+03
51 3.757651 0.220867 3.771991 0.3194647E+03
52 3.772096 -0.240006 -3.714645 0.3194667E+03
53 0.008807 0.004087 -0.025441 0.4276079E+05
54 -4.405979 3.822836 -0.998426 0.4379100E+00
55 3.943804 -4.600345 0.238372 0.4373498E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 1.114987 -1.103198 -1.103331 0.5624265E-02 0.2210776E-01 0.1765937E-03 0.5544276E+00 -0.1805869E+00 0.4195341E-02 -0.2863742E-02 0.1331599E-02
73 -1.084810 1.103311 -1.122134 0.5616234E-02 0.2220867E-01 0.1785694E-03 0.5505955E+00 -0.2069477E+00 0.4210944E-02 -0.2869722E-02 0.1341223E-02
77 0.031566 2.307765 -0.022358 0.4947731E-02 0.2042446E-01 0.1987429E-03 0.4846998E+00 -0.3384801E+00 0.3816565E-02 -0.2527016E-02 0.1289549E-02
96 -0.015545 -2.298175 -0.004020 0.4973464E-02 0.2054646E-01 0.2011767E-03 0.4860055E+00 -0.3339624E+00 0.3840480E-02 -0.2544346E-02 0.1296134E-02
105 2.329717 0.037837 -0.005439 0.4848324E-02 0.2003664E-01 0.1967882E-03 0.4776477E+00 -0.3323711E+00 0.3738209E-02 -0.2467258E-02 0.1270951E-02
106 -1.089027 -1.076948 1.121801 0.5246451E-02 0.2021707E-01 0.1491218E-03 0.5399303E+00 -0.8520596E-01 0.3824336E-02 -0.2594406E-02 0.1229930E-02
113 -2.310587 -0.034983 -0.025603 0.4850421E-02 0.2011668E-01 0.1978954E-03 0.4760902E+00 -0.3503096E+00 0.3751836E-02 -0.2474503E-02 0.1277334E-02
114 -0.001174 0.010566 2.294849 0.4526504E-02 0.1817373E-01 0.1512063E-03 0.4696494E+00 -0.2829951E+00 0.3384593E-02 -0.2225752E-02 0.1158841E-02
120 0.018272 -0.002993 -2.312633 0.5048351E-02 0.2055075E-01 0.2103959E-03 0.4981592E+00 -0.3134328E+00 0.3851689E-02 -0.2565691E-02 0.1285998E-02
123 1.096445 1.096577 1.119920 0.5259608E-02 0.2024431E-01 0.1494342E-03 0.5414593E+00 -0.7456044E-01 0.3830779E-02 -0.2600481E-02 0.1230298E-02

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -2.153790 1.063997 1.367832 0.2955174E-01 0.1184680E+00 0.1834945E-01 0.1643049E+01 -0.3164005E+01 0.2785502E-01 -0.2609306E-01 0.1761967E-02
58 -1.708685 1.728727 -1.733798 0.1276026E-01 0.6512803E-01 0.2829544E-02 0.7372436E+00 -0.1255120E+01 0.1285531E-01 -0.9428604E-02 0.3426701E-02
62 -2.863197 -0.187811 -0.185929 0.5414866E-02 0.2273748E-01 0.5355958E-03 0.5060388E+00 -0.2072782E+01 0.4268998E-02 -0.2853627E-02 0.1415371E-02
65 -0.168116 -0.194559 -2.840928 0.5621027E-02 0.2320011E-01 0.5771397E-03 0.5278160E+00 -0.2366127E+01 0.4376910E-02 -0.2953792E-02 0.1423118E-02
66 -1.250060 1.211802 2.140721 0.2846309E-01 0.1171519E+00 0.2050288E-01 0.1560752E+01 -0.1328392E+02 0.2714386E-01 -0.2499974E-01 0.2144114E-02
69 -0.515036 0.529181 -1.652574 0.9546890E-02 0.3693773E-01 0.1136628E-02 0.8015172E+00 -0.1498027E+01 0.7389881E-02 -0.5545329E-02 0.1844551E-02
70 -1.276253 -2.166476 -1.165476 0.2969926E-01 0.1225737E+00 0.2207130E-01 0.1601247E+01 -0.8933138E+01 0.2860691E-01 -0.2657038E-01 0.2036528E-02
74 -0.500374 1.654002 -0.562188 0.9396867E-02 0.3712730E-01 0.1108036E-02 0.7766492E+00 -0.1454223E+01 0.7389337E-02 -0.5496849E-02 0.1892488E-02
76 -0.150699 0.159589 2.904056 0.5302173E-02 0.2174230E-01 0.5471988E-03 0.5109724E+00 -0.3257964E+01 0.4086622E-02 -0.2737668E-02 0.1348954E-02
78 0.540363 0.544208 1.651550 0.8355357E-02 0.3207927E-01 0.8256074E-03 0.7390327E+00 -0.1451685E+01 0.6334363E-02 -0.4648908E-02 0.1685455E-02
81 2.176205 1.298166 -1.151336 0.2991868E-01 0.1234678E+00 0.2231098E-01 0.1609274E+01 -0.8291515E+01 0.2885687E-01 -0.2684678E-01 0.2010086E-02
82 -1.036922 2.156566 1.389500 0.2968750E-01 0.1191074E+00 0.1786365E-01 0.1646761E+01 -0.2754708E+01 0.2802379E-01 -0.2627073E-01 0.1753056E-02
83 -1.636709 0.506603 -0.568101 0.9463861E-02 0.3777948E-01 0.1151291E-02 0.7723326E+00 -0.1457827E+01 0.7512344E-02 -0.5579818E-02 0.1932527E-02
85 -0.535073 -0.526305 1.653506 0.8308168E-02 0.3190062E-01 0.8149831E-03 0.7361894E+00 -0.1449636E+01 0.6295307E-02 -0.4615459E-02 0.1679847E-02
87 0.171580 -2.865686 0.189529 0.5737184E-02 0.2403111E-01 0.6533402E-03 0.5272346E+00 -0.2987336E+01 0.4533103E-02 -0.3058429E-02 0.1474675E-02
88 -0.521605 -1.650371 0.521564 0.9070315E-02 0.3519580E-01 0.1005568E-02 0.7723715E+00 -0.1466162E+01 0.6998644E-02 -0.5198336E-02 0.1800307E-02
90 -0.199681 -2.873607 -0.189831 0.5636031E-02 0.2371836E-01 0.5756695E-03 0.5185819E+00 -0.2001406E+01 0.4465557E-02 -0.3001523E-02 0.1464034E-02
91 0.520974 -1.649188 -0.543947 0.9451640E-02 0.3734817E-01 0.1119792E-02 0.7795713E+00 -0.1452803E+01 0.7437843E-02 -0.5538644E-02 0.1899199E-02
92 0.545847 -0.532509 -1.644492 0.9551632E-02 0.3693311E-01 0.1134858E-02 0.8022811E+00 -0.1496303E+01 0.7390133E-02 -0.5546988E-02 0.1843145E-02
99 1.740006 -1.732407 -1.705984 0.1269370E-01 0.6471488E-01 0.2789783E-02 0.7355112E+00 -0.1251481E+01 0.1276908E-01 -0.9359449E-02 0.3409635E-02
100 1.254506 -1.181157 2.158594 0.2850790E-01 0.1173766E+00 0.2062980E-01 0.1561855E+01 -0.1417269E+02 0.2720131E-01 -0.2505847E-01 0.2142832E-02
101 1.660971 -0.506130 -0.549652 0.9434200E-02 0.3733892E-01 0.1123451E-02 0.7773677E+00 -0.1456975E+01 0.7432573E-02 -0.5530416E-02 0.1902157E-02
103 2.881095 0.191593 -0.163261 0.5416404E-02 0.2269183E-01 0.5391272E-03 0.5072967E+00 -0.2140808E+01 0.4261618E-02 -0.2850277E-02 0.1411341E-02
110 0.134926 -0.123538 2.905885 0.5308606E-02 0.2173994E-01 0.5547384E-03 0.5120618E+00 -0.3583189E+01 0.4087164E-02 -0.2739344E-02 0.1347820E-02
112 1.223731 1.249399 -2.182752 0.2914312E-01 0.1189010E+00 0.2058118E-01 0.1599513E+01 -0.7411536E+01 0.2774115E-01 -0.2575705E-01 0.1984096E-02
118 0.207664 0.183944 -2.841516 0.5614659E-02 0.2319951E-01 0.5731950E-03 0.5268335E+00 -0.2302928E+01 0.4375846E-02 -0.2951815E-02 0.1424031E-02
119 -0.151614 2.876858 0.160571 0.5714506E-02 0.2385300E-01 0.6524608E-03 0.5276768E+00 -0.3242643E+01 0.4499945E-02 -0.3036639E-02 0.1463305E-02
122 0.534483 1.663003 0.514508 0.9055077E-02 0.3511989E-01 0.1001516E-02 0.7718749E+00 -0.1466506E+01 0.6982822E-02 -0.5185671E-02 0.1797151E-02
126 1.732838 1.748737 1.752297 0.1249626E-01 0.6357552E-01 0.2681355E-02 0.7293849E+00 -0.1241994E+01 0.1252805E-01 -0.9162211E-02 0.3365834E-02
131 2.157752 -1.031641 1.406081 0.2960247E-01 0.1182524E+00 0.1795712E-01 0.1650756E+01 -0.2943612E+01 0.2784232E-01 -0.2612153E-01 0.1720787E-02
139 -1.731129 -1.726271 1.753666 0.1250547E-01 0.6363638E-01 0.2687576E-02 0.7295825E+00 -0.1244128E+01 0.1254056E-01 -0.9172031E-02 0.3368532E-02
140 -1.168806 -1.279253 -2.183154 0.2908793E-01 0.1182518E+00 0.2022497E-01 0.1603221E+01 -0.6693045E+01 0.2760796E-01 -0.2565297E-01 0.1954996E-02
142 -2.150361 -1.297669 -1.158150 0.2991004E-01 0.1233705E+00 0.2224549E-01 0.1609768E+01 -0.8101372E+01 0.2883667E-01 -0.2683070E-01 0.2005963E-02
143 -1.652712 -0.529294 0.518050 0.8937978E-02 0.3467871E-01 0.9755881E-03 0.7649194E+00 -0.1465393E+01 0.6885053E-02 -0.5100428E-02 0.1784625E-02
145 0.215724 2.882886 -0.209566 0.5606493E-02 0.2357496E-01 0.5688415E-03 0.5171870E+00 -0.2001947E+01 0.4437188E-02 -0.2980635E-02 0.1456552E-02
151 1.305444 2.166812 -1.168289 0.2964241E-01 0.1221309E+00 0.2183913E-01 0.1601930E+01 -0.8365314E+01 0.2850703E-01 -0.2648134E-01 0.2025693E-02
166 1.665240 0.540225 0.527736 0.8956198E-02 0.3467727E-01 0.9765552E-03 0.7675518E+00 -0.1466655E+01 0.6888570E-02 -0.5107823E-02 0.1780748E-02
173 1.022600 -2.136536 1.433076 0.2963810E-01 0.1187183E+00 0.1705352E-01 0.1647579E+01 -0.2460897E+01 0.2793628E-01 -0.2619299E-01 0.1743285E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
59 -4.268965 3.818664 -0.834723 0.3247198E+00 -0.1831726E+01 0.6373797E+01 -0.5771214E+01 0.2440664E-02 0.1351824E+00 -0.7282965E+00 -0.5931140E+00
60 -3.168352 0.052569 -3.217679 0.2594040E+00 0.9401163E+00 0.3633702E+01 0.7733796E+01 0.4323725E-02 0.4596305E+00 -0.6842320E+00 -0.2246015E+00
61 -2.731976 0.546670 -1.808129 0.1189445E+00 0.4947550E+00 0.7669890E+00 0.4006794E+01 0.1423518E-01 0.1650584E+00 -0.2064281E+00 -0.4136965E-01
63 -2.991178 0.863988 1.974457 0.1396723E+00 0.5559774E+00 0.1040109E+01 0.4660222E+01 0.4452750E-01 0.2006203E+00 -0.2622463E+00 -0.6162596E-01
64 -3.227265 -0.040874 3.197217 0.2598630E+00 0.9324379E+00 0.3622324E+01 0.7820490E+01 0.2537514E-02 0.4592447E+00 -0.6853800E+00 -0.2261352E+00
67 -1.702855 -0.550467 -1.746837 0.4853326E-01 0.2012084E+00 0.9712669E-01 0.2211564E+01 0.1570699E-01 0.5207578E-01 -0.5384946E-01 -0.1773682E-02
68 1.738212 -0.521852 1.733341 0.4319802E-01 0.1761609E+00 0.7212234E-01 0.2080383E+01 0.1660795E-01 0.4463024E-01 -0.4522026E-01 -0.5900165E-03
71 -1.977347 -2.984014 -0.847839 0.1396100E+00 0.5509281E+00 0.1028843E+01 0.4699439E+01 0.2963108E-01 0.1996985E+00 -0.2616651E+00 -0.6196653E-01
72 -0.532729 1.798436 -2.770052 0.1391269E+00 0.5883194E+00 0.1089695E+01 0.4375406E+01 0.9473728E-02 0.2053089E+00 -0.2635380E+00 -0.5822906E-01
75 -0.529183 1.735446 1.715076 0.4411955E-01 0.1796379E+00 0.7588854E-01 0.2113166E+01 0.2008762E-01 0.4575651E-01 -0.4660355E-01 -0.8470385E-03
79 -0.851036 1.996011 2.979007 0.1424957E+00 0.5644560E+00 0.1077362E+01 0.4745906E+01 0.3228068E-01 0.2056950E+00 -0.2702759E+00 -0.6458096E-01
80 0.015820 -0.009133 -2.851659 0.5675288E-02 0.2266251E-01 0.7123897E-03 0.5490582E+00 0.2235510E+01 0.4295544E-02 -0.2925462E-02 0.1370082E-02
84 0.527618 -1.711872 1.734789 0.4387430E-01 0.1781112E+00 0.7471436E-01 0.2111571E+01 0.2638412E-01 0.4535579E-01 -0.4618380E-01 -0.8280021E-03
86 0.094788 -3.221426 -3.176172 0.2593540E+00 0.9376525E+00 0.3625224E+01 0.7751627E+01 0.3270168E-02 0.4591226E+00 -0.6838321E+00 -0.2247095E+00
89 -0.522760 -1.735205 -1.727790 0.4763069E-01 0.1969377E+00 0.9259216E-01 0.2189924E+01 0.1594844E-01 0.5079290E-01 -0.5235137E-01 -0.1558468E-02
93 -0.076696 -3.180207 3.224640 0.2598286E+00 0.9333443E+00 0.3624834E+01 0.7811172E+01 0.2692317E-02 0.4593288E+00 -0.6853215E+00 -0.2259927E+00
94 -0.566916 -2.750734 1.822877 0.1438899E+00 0.6082876E+00 0.1168975E+01 0.4475978E+01 0.6534805E-02 0.2148263E+00 -0.2775808E+00 -0.6275444E-01
95 0.848126 -2.952167 2.003562 0.1236868E+00 0.4945101E+00 0.8008929E+00 0.4278687E+01 0.3594976E-01 0.1705789E+00 -0.2175303E+00 -0.4695141E-01
97 1.793559 -2.744454 -0.522450 0.1522704E+00 0.6384600E+00 0.1303551E+01 0.4686391E+01 0.1996363E-01 0.2310797E+00 -0.3025444E+00 -0.7146473E-01
98 1.980586 -2.941892 0.868623 0.1643606E+00 0.6492443E+00 0.1471428E+01 0.5234412E+01 0.4411979E-01 0.2498079E+00 -0.3373047E+00 -0.8749681E-01
102 1.728737 -1.707270 0.533750 0.5440568E-01 0.2249495E+00 0.1237102E+00 0.2392959E+01 0.1203810E-01 0.5992054E-01 -0.6360370E-01 -0.3683164E-02
104 2.768590 -0.556741 -1.778969 0.1233519E+00 0.5134670E+00 0.8306412E+00 0.4102138E+01 0.1506244E-01 0.1733408E+00 -0.2183149E+00 -0.4497410E-01
107 2.987910 -0.832808 2.008021 0.1374357E+00 0.5474297E+00 0.1004992E+01 0.4607345E+01 0.4158703E-01 0.1963298E+00 -0.2558023E+00 -0.5947242E-01
108 3.216743 -0.074408 -3.184664 0.2593849E+00 0.9394414E+00 0.3631100E+01 0.7738400E+01 0.4087962E-02 0.4594808E+00 -0.6841013E+00 -0.2246205E+00
109 3.209851 0.081594 3.227697 0.2597714E+00 0.9316886E+00 0.3618067E+01 0.7822182E+01 0.2268841E-02 0.4589413E+00 -0.6849605E+00 -0.2260192E+00
111 -3.200441 3.195014 -0.115114 0.1821146E+00 0.7108694E+00 0.1843349E+01 0.5671934E+01 0.1130973E+00 0.2864784E+00 -0.3952395E+00 -0.1087611E+00
115 -1.738083 0.545989 1.714260 0.4338778E-01 0.1771722E+00 0.7304242E-01 0.2083676E+01 0.1680037E-01 0.4491075E-01 -0.4552846E-01 -0.6177095E-03
116 -1.998237 0.865548 2.978669 0.1430958E+00 0.5660836E+00 0.1086519E+01 0.4765525E+01 0.3113129E-01 0.2067508E+00 -0.2719807E+00 -0.6522992E-01
117 -1.712429 1.724621 0.508581 0.5334918E-01 0.2189806E+00 0.1174726E+00 0.2379143E+01 0.1244339E-01 0.5820452E-01 -0.6166389E-01 -0.3459369E-02
121 0.557765 1.728802 -1.739603 0.4766137E-01 0.1972691E+00 0.9284075E-01 0.2188593E+01 0.1524008E-01 0.5086743E-01 -0.5241757E-01 -0.1550147E-02
124 0.570125 1.816180 2.789391 0.1465273E+00 0.6186976E+00 0.1220091E+01 0.4535925E+01 0.7487840E-02 0.2200482E+00 -0.2854220E+00 -0.6537378E-01
125 0.883376 1.985468 -3.007474 0.1423937E+00 0.5606776E+00 0.1072134E+01 0.4772194E+01 0.3445837E-01 0.2049322E+00 -0.2696950E+00 -0.6476280E-01
127 1.998856 2.987785 -0.854513 0.1389343E+00 0.5483087E+00 0.1018083E+01 0.4683859E+01 0.2913597E-01 0.1983931E+00 -0.2597091E+00 -0.6131596E-01
128 1.804408 2.776989 0.563519 0.1393669E+00 0.5871395E+00 0.1090074E+01 0.4396815E+01 0.9889817E-02 0.2054209E+00 -0.2640569E+00 -0.5863602E-01
129 3.213086 -3.193349 -0.037773 0.1815661E+00 0.7026205E+00 0.1817976E+01 0.5709748E+01 0.1186197E+00 0.2842612E+00 -0.3928672E+00 -0.1086060E+00
130 3.917415 -4.414946 0.135006 0.3240063E+00 -0.1819650E+01 0.6315048E+01 -0.5788257E+01 0.2777813E-02 0.1355834E+00 -0.7260793E+00 -0.5904959E+00
132 2.969378 -1.954435 0.875771 0.1522734E+00 0.5930812E+00 0.1223222E+01 0.5045129E+01 0.3461149E-01 0.2235207E+00 -0.2987710E+00 -0.7525036E-01
133 2.753901 -1.783942 -0.519728 0.1600341E+00 0.6770898E+00 0.1454984E+01 0.4800882E+01 0.2804248E-01 0.2482912E+00 -0.3273099E+00 -0.7901870E-01
134 3.208818 3.207006 0.070705 0.2588574E+00 0.9327807E+00 0.3600522E+01 0.7767261E+01 0.1270581E-02 0.4573447E+00 -0.6814943E+00 -0.2241496E+00
135 -3.194378 -3.195792 0.069596 0.2588694E+00 0.9327960E+00 0.3600809E+01 0.7767736E+01 0.1257318E-02 0.4573707E+00 -0.6815424E+00 -0.2241717E+00
136 -2.973880 -1.978912 -0.851741 0.1402688E+00 0.5515531E+00 0.1036086E+01 0.4731090E+01 0.3033152E-01 0.2006525E+00 -0.2634167E+00 -0.6276421E-01
137 -2.764303 -1.799335 0.569223 0.1408863E+00 0.5962432E+00 0.1121736E+01 0.4408639E+01 0.9077597E-02 0.2088997E+00 -0.2687387E+00 -0.5983894E-01
138 -1.718969 -1.726828 -0.536822 0.4637261E-01 0.1915923E+00 0.8668436E-01 0.2152803E+01 0.1129172E-01 0.4911791E-01 -0.5033774E-01 -0.1219827E-02
141 -1.958872 -0.880798 -3.016809 0.1499425E+00 0.5881619E+00 0.1196142E+01 0.4958203E+01 0.4110372E-01 0.2195364E+00 -0.2920323E+00 -0.7249593E-01
144 -1.773087 0.542816 -2.776763 0.1432496E+00 0.6066045E+00 0.1161250E+01 0.4455160E+01 0.8690578E-02 0.2137058E+00 -0.2757604E+00 -0.6205464E-01
146 -0.536636 2.764834 -1.805875 0.1302183E+00 0.5448673E+00 0.9386818E+00 0.4230995E+01 0.1304061E-01 0.1868667E+00 -0.2375165E+00 -0.5064984E-01
147 -0.853668 2.979476 1.971382 0.1283271E+00 0.5102602E+00 0.8641818E+00 0.4409122E+01 0.3943542E-01 0.1787850E+00 -0.2300050E+00 -0.5121997E-01
148 -0.033276 2.885659 0.041000 0.5731790E-02 0.2325944E-01 0.7485362E-03 0.5438733E+00 0.2724931E+01 0.4403664E-02 -0.2992469E-02 0.1411195E-02
149 0.574389 -1.811791 -2.750164 0.1399452E+00 0.5913256E+00 0.1102357E+01 0.4395920E+01 0.9128506E-02 0.2068634E+00 -0.2658954E+00 -0.5903202E-01
150 0.838460 -1.962173 3.001947 0.1428461E+00 0.5658343E+00 0.1082956E+01 0.4753764E+01 0.3302009E-01 0.2063825E+00 -0.2713064E+00 -0.6492393E-01
152 -2.959699 -0.861543 -2.001518 0.1448197E+00 0.5718815E+00 0.1112466E+01 0.4812305E+01 0.3853558E-01 0.2099831E+00 -0.2769958E+00 -0.6701272E-01
153 -0.841592 -2.992875 -1.979757 0.1459535E+00 0.5762648E+00 0.1132439E+01 0.4838180E+01 0.3792586E-01 0.2122139E+00 -0.2803615E+00 -0.6814765E-01
154 -0.837613 -2.004161 -2.996094 0.1392507E+00 0.5487537E+00 0.1022081E+01 0.4697840E+01 0.3102195E-01 0.1988738E+00 -0.2605592E+00 -0.6168540E-01
155 -0.583777 -1.782373 2.803092 0.1499742E+00 0.6329871E+00 0.1282375E+01 0.4608708E+01 0.8574010E-02 0.2270500E+00 -0.2958533E+00 -0.6880326E-01
156 0.000739 0.009459 2.907604 0.5325429E-02 0.2135677E-01 0.6223777E-03 0.5240047E+00 0.4224553E+01 0.4025756E-02 -0.2712318E-02 0.1313437E-02
157 0.876797 2.985970 -1.998811 0.1468781E+00 0.5800696E+00 0.1148599E+01 0.4857296E+01 0.3850845E-01 0.2140770E+00 -0.2831366E+00 -0.6905962E-01
158 2.995818 1.984100 -0.843433 0.1400435E+00 0.5508602E+00 0.1032757E+01 0.4724362E+01 0.3002632E-01 0.2002460E+00 -0.2627769E+00 -0.6253094E-01
159 -2.775431 -0.554369 1.809756 0.1425383E+00 0.6028993E+00 0.1147596E+01 0.4445503E+01 0.7553222E-02 0.2121578E+00 -0.2735908E+00 -0.6143301E-01
160 -1.819755 -0.550035 2.789515 0.1370997E+00 0.5797170E+00 0.1058199E+01 0.4333025E+01 0.8598155E-02 0.2012832E+00 -0.2576371E+00 -0.5635393E-01
161 -0.045256 3.199981 -3.209588 0.2594179E+00 0.9380284E+00 0.3627652E+01 0.7751703E+01 0.3250584E-02 0.4593096E+00 -0.6841121E+00 -0.2248025E+00
162 0.059264 3.219792 3.194694 0.2598026E+00 0.9338117E+00 0.3625696E+01 0.7805958E+01 0.2475573E-02 0.4593559E+00 -0.6852589E+00 -0.2259030E+00
163 1.987038 -0.830652 3.001249 0.1426919E+00 0.5642341E+00 0.1079676E+01 0.4758672E+01 0.3052608E-01 0.2059142E+00 -0.2707700E+00 -0.6485571E-01
164 -1.772809 2.750568 -0.565931 0.1552235E+00 0.6510057E+00 0.1361038E+01 0.4745595E+01 0.1697743E-01 0.2372264E+00 -0.3117013E+00 -0.7447493E-01
165 -1.973062 2.958580 0.823946 0.1598803E+00 0.6277826E+00 0.1365810E+01 0.5169661E+01 0.2814868E-01 0.2398564E+00 -0.3227671E+00 -0.8291074E-01
167 0.043397 -2.875939 0.058078 0.5759930E-02 0.2338199E-01 0.7603439E-03 0.5454568E+00 0.2470876E+01 0.4428410E-02 -0.3011322E-02 0.1417088E-02
168 -1.792720 -2.762622 0.569557 0.1386005E+00 0.5831965E+00 0.1075637E+01 0.4386045E+01 0.1035216E-01 0.2037797E+00 -0.2617602E+00 -0.5798055E-01
169 0.482279 0.475066 -0.489405 0.1903234E+00 0.5377872E+00 0.1480285E+01 0.8069059E+01 0.5452320E-03 0.2704411E+00 -0.4064354E+00 -0.1359943E+00
170 1.813640 -0.558334 -2.755762 0.1422430E+00 0.6016903E+00 0.1142248E+01 0.4439064E+01 0.8389170E-02 0.2115710E+00 -0.2727193E+00 -0.6114838E-01
171 1.737016 0.541959 -1.733163 0.4836358E-01 0.2004169E+00 0.9625673E-01 0.2207375E+01 0.1558190E-01 0.5183596E-01 -0.5356769E-01 -0.1731727E-02
172 0.572031 -2.771187 -1.775330 0.1336584E+00 0.5602989E+00 0.9952929E+00 0.4297216E+01 0.1539336E-01 0.1937050E+00 -0.2473354E+00 -0.5363032E-01
174 1.807819 0.585080 2.799683 0.1404235E+00 0.5940821E+00 0.1115049E+01 0.4400473E+01 0.8337812E-02 0.2079405E+00 -0.2673604E+00 -0.5941993E-01
175 2.003321 0.859476 -3.002585 0.1465569E+00 0.5752947E+00 0.1138835E+01 0.4879776E+01 0.3745726E-01 0.2128537E+00 -0.2818836E+00 -0.6902998E-01
176 2.776013 1.812972 0.576830 0.1410922E+00 0.5966428E+00 0.1124261E+01 0.4416418E+01 0.9027386E-02 0.2092331E+00 -0.2693056E+00 -0.6007243E-01
177 -0.460973 -0.470326 -0.489801 0.1902315E+00 0.5373657E+00 0.1478407E+01 0.8068896E+01 0.5835135E-03 0.2702254E+00 -0.4061095E+00 -0.1358840E+00
178 0.564589 2.776731 1.804042 0.1433542E+00 0.6062679E+00 0.1160530E+01 0.4463060E+01 0.6917072E-02 0.2137867E+00 -0.2760065E+00 -0.6221976E-01
179 2.994565 0.853770 -1.981624 0.1449767E+00 0.5726157E+00 0.1115489E+01 0.4814821E+01 0.3867061E-01 0.2103127E+00 -0.2774715E+00 -0.6715878E-01
180 -0.467421 0.477700 0.440586 0.1862238E+00 0.5114698E+00 0.1375780E+01 0.8181856E+01 0.6906038E-02 0.2596105E+00 -0.3913535E+00 -0.1317430E+00
181 1.739493 1.732087 -0.535489 0.4637862E-01 0.1915817E+00 0.8670445E-01 0.2153387E+01 0.1131879E-01 0.4911986E-01 -0.5034428E-01 -0.1224426E-02
182 2.774592 0.580747 1.827880 0.1423624E+00 0.6017826E+00 0.1143841E+01 0.4444599E+01 0.7325992E-02 0.2117422E+00 -0.2730387E+00 -0.6129655E-01
183 -2.959836 1.974140 0.829150 0.1497137E+00 0.5834734E+00 0.1177844E+01 0.4985338E+01 0.3066879E-01 0.2184461E+00 -0.2910238E+00 -0.7257773E-01
184 0.481642 -0.467488 0.446900 0.1857559E+00 0.5090214E+00 0.1365617E+01 0.8186811E+01 0.7939633E-02 0.2584728E+00 -0.3896903E+00 -0.1312175E+00
185 -2.730292 1.787448 -0.560189 0.1646877E+00 0.6981591E+00 0.1565585E+01 0.4883832E+01 0.1406713E-01 0.2584303E+00 -0.3423209E+00 -0.8389056E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 84 1 13 2.423927 2.425387 30
2 155 1 24 1.910765 1.911140 27
3 94 1 26 1.927732 1.928126 25
4 150 1 33 1.942194 1.942896 23
5 95 1 39 1.996866 1.997232 23
6 93 1 41 1.714175 1.714181 22
7 89 2 14 2.386717 2.388362 27
8 149 2 21 1.938619 1.939006 27
9 172 2 28 1.957221 1.957648 25
10 154 2 36 1.952174 1.952885 28
11 153 2 37 1.934286 1.934976 23
12 86 2 42 1.714752 1.714757 24
13 121 3 15 2.386144 2.387801 27
14 72 3 23 1.940783 1.941168 25
15 146 3 25 1.967697 1.968102 23
16 125 3 34 1.943424 1.944125 25
17 157 3 40 1.931721 1.932406 23
18 161 3 43 1.714645 1.714651 21
19 75 4 16 2.421054 2.422541 27
20 124 4 22 1.919883 1.920260 26
21 178 4 27 1.929084 1.929434 23
22 79 4 35 1.943137 1.943870 25
23 147 4 38 1.983493 1.983903 27
24 162 4 44 1.714190 1.714194 22
25 102 5 13 2.322539 2.324304 27
26 133 5 18 1.886515 1.887093 23
27 97 5 28 1.907012 1.907478 23
28 132 5 29 1.919417 1.920245 23
29 98 5 39 1.888049 1.888961 23
30 129 5 45 1.844429 1.846462 23
31 181 6 15 2.397148 2.398850 27
32 176 6 20 1.934951 1.935293 23
33 128 6 27 1.940159 1.940507 23
34 158 6 31 1.950758 1.951447 23
35 127 6 40 1.953608 1.954298 23
36 134 6 46 1.715576 1.715580 22
37 117 7 16 2.333367 2.334770 27
38 185 7 19 1.875561 1.876140 23
39 164 7 25 1.899513 1.899991 23
40 183 7 32 1.925964 1.926797 23
41 165 7 38 1.899090 1.899975 23
42 111 7 47 1.842032 1.843853 23
43 138 8 14 2.397197 2.398899 27
44 137 8 17 1.935478 1.935862 25
45 168 8 26 1.942393 1.942785 27
46 136 8 30 1.950092 1.950783 23
47 71 8 37 1.951763 1.952484 25
48 135 8 48 1.715558 1.715560 21
49 67 9 14 2.378451 2.380135 27
50 61 9 19 2.004352 2.004753 25
51 144 9 23 1.929086 1.929458 23
52 152 9 30 1.937396 1.938104 23
53 141 9 36 1.923199 1.923827 23
54 60 9 49 1.714603 1.714605 21
55 115 10 16 2.427228 2.428713 27
56 159 10 17 1.931134 1.931486 23
57 160 10 24 1.945726 1.946063 23
58 63 10 32 1.949677 1.950182 24
59 116 10 35 1.941577 1.942293 26
60 64 10 50 1.714125 1.714132 22
61 68 11 13 2.429569 2.431023 27
62 182 11 20 1.931683 1.932076 27
63 174 11 22 1.936353 1.936691 23
64 107 11 29 1.955970 1.956474 25
65 163 11 33 1.942734 1.943413 23
66 109 11 51 1.714278 1.714285 23
67 171 12 15 2.380030 2.381699 27
68 104 12 18 1.990026 1.990475 26
69 170 12 21 1.932015 1.932429 25
70 179 12 31 1.936957 1.937659 23
71 175 12 34 1.932219 1.932863 23
72 108 12 52 1.714652 1.714659 21
73 184 13 53 1.698960 1.698973 20
74 177 14 53 1.687686 1.687687 22
75 169 15 53 1.687474 1.687477 24
76 180 16 53 1.697823 1.697835 22
77 80 21 23 3.243577 3.254056 35
78 156 22 24 3.271162 3.281258 35
79 148 25 27 3.225869 3.236488 35
80 167 26 28 3.223121 3.233073 35
81 130 45 55 0.983770 0.984100 19
82 59 47 54 0.983028 0.983350 18

Timing

Factor
Cpu 47739.84
System 1816.58
Elapsed 50559.18


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