GENERAL INFO

Title: /AsTaW As01Ta05W07O40-0H-iso-17652
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114708
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO40Ta5W7
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: -8
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 1.01
System 0.05
Elapsed 2.31

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.06
Elapsed 2.54

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.70
System 0.04
Elapsed 1.33

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.06
Elapsed 2.27

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -390.5424 eV
Kinetic Energy 430.9881 eV
Coulomb (Steric+OrbInt) Energy -16.6885 eV
XC Energy -431.6849 eV
Solvation -75.0163 eV
Total Bonding Energy -482.9439 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063752
Orthogonalized Fragments: 0.00052258881627
SCF: 0.00034152671909

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
-3.93283705 -4.05646989 8.48304754 10.19236238

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.05355443 17.49875326 0.41788277 3.79318233 0.48634519 15.26037210

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.642056 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.763 42.007 233.091 324.861
Internal Energy (kcal.mol-1): 0.889 0.889 122.072 123.850
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 225.150 231.112
G (kJ.mol-1 // kcal.mol-1) -46481.6 // -11109.4

QTAIM

Geometry in the CP search

Atom x y z
W 0.121641 -2.562094 2.567569
W -0.077206 -2.552319 -2.594995
W 0.106951 2.583826 -2.595961
W -0.104140 2.571474 2.553649
W -2.553332 -2.567415 -0.133134
W -2.564617 0.119090 2.550344
W 2.571067 -0.098407 2.547749
Ta 2.582151 -2.581733 0.083935
Ta 2.601050 2.595674 -0.149488
Ta -2.587569 2.585498 0.076786
Ta -2.596681 -0.085214 -2.580893
Ta 2.632893 0.124463 -2.585696
O 0.996131 -0.975537 0.981840
O -0.975285 -0.980996 -0.981098
O 0.993899 0.984335 -0.985884
O -0.985323 0.988346 0.974199
O -3.008504 -1.155651 1.161036
O 3.099388 -1.214460 -1.208233
O -3.131493 1.200960 -1.191677
O 3.060327 1.155303 1.229049
O 1.151062 -1.225728 -3.085394
O 1.120175 1.104781 3.011839
O -1.156639 1.205971 -3.062109
O -1.144463 -1.138689 2.991566
O -1.142743 3.062395 -1.196093
O -1.156058 -2.996179 1.168346
O 1.152378 3.032302 1.232045
O 1.108991 -3.065458 -1.176905
O 3.438775 -1.520035 1.604882
O -3.469274 -1.573474 -1.469188
O 3.523305 1.558225 -1.546672
O -3.457107 1.495076 1.586399
O 1.487237 -1.522666 3.451457
O 1.486889 1.565939 -3.460879
O -1.513698 1.480174 3.447593
O -1.518857 -1.598271 -3.426650
O -1.529940 -3.446171 -1.485246
O -1.499273 3.445150 1.612748
O 1.466544 -3.465034 1.586932
O 1.488859 3.478220 -1.557170
O -0.265996 -3.738055 3.803689
O 0.200259 -3.822049 -3.769678
O -0.225707 3.804553 -3.807792
O 0.232722 3.712062 3.838750
O 3.796850 -3.871056 -0.176096
O 3.804203 3.868255 0.216544
O -3.806573 3.872387 -0.174671
O -3.739387 -3.792582 0.253473
O -3.825745 0.170914 -3.856601
O -3.745298 -0.256700 3.785007
O 3.720248 0.218919 3.829267
O 3.826418 -0.186864 -3.883862
As 0.010398 0.007944 -0.004529

Total CPs

Type CP Number
3,-3 53
3,+1 38
3,+3 11
3,-1 79

CP type: (3,-3) Atom

CP # x y z rho
1 0.121641 -2.562094 2.567569 0.4361414E+07
2 -0.077206 -2.552319 -2.594995 0.4361415E+07
3 0.106951 2.583826 -2.595961 0.4361415E+07
4 -0.104140 2.571474 2.553649 0.4361415E+07
5 -2.553332 -2.567415 -0.133134 0.4361414E+07
6 -2.564617 0.119090 2.550344 0.4361414E+07
7 2.571067 -0.098407 2.547749 0.4361414E+07
8 2.582151 -2.581733 0.083935 0.3882646E+07
9 2.601050 2.595674 -0.149488 0.3882646E+07
10 -2.587569 2.585498 0.076786 0.3882646E+07
11 -2.596681 -0.085214 -2.580893 0.3882646E+07
12 2.632893 0.124463 -2.585696 0.3882646E+07
13 0.996131 -0.975537 0.981840 0.3190108E+03
14 -0.975285 -0.980996 -0.981098 0.3190222E+03
15 0.993899 0.984335 -0.985884 0.3190223E+03
16 -0.985323 0.988346 0.974199 0.3190126E+03
17 -3.008504 -1.155651 1.161036 0.3188553E+03
18 3.099388 -1.214460 -1.208233 0.3188154E+03
19 -3.131493 1.200960 -1.191677 0.3188219E+03
20 3.060327 1.155303 1.229049 0.3188632E+03
21 1.151062 -1.225728 -3.085394 0.3188707E+03
22 1.120175 1.104781 3.011839 0.3188600E+03
23 -1.156639 1.205971 -3.062109 0.3188345E+03
24 -1.144463 -1.138689 2.991566 0.3188655E+03
25 -1.142743 3.062395 -1.196093 0.3188351E+03
26 -1.156058 -2.996179 1.168346 0.3188570E+03
27 1.152378 3.032302 1.232045 0.3188683E+03
28 1.108991 -3.065458 -1.176905 0.3188432E+03
29 3.438775 -1.520035 1.604882 0.3189129E+03
30 -3.469274 -1.573474 -1.469188 0.3189205E+03
31 3.523305 1.558225 -1.546672 0.3188631E+03
32 -3.457107 1.495076 1.586399 0.3189226E+03
33 1.487237 -1.522666 3.451457 0.3189304E+03
34 1.486889 1.565939 -3.460879 0.3189043E+03
35 -1.513698 1.480174 3.447593 0.3189284E+03
36 -1.518857 -1.598271 -3.426650 0.3189113E+03
37 -1.529940 -3.446171 -1.485246 0.3189372E+03
38 -1.499273 3.445150 1.612748 0.3189269E+03
39 1.466544 -3.465034 1.586932 0.3189329E+03
40 1.488859 3.478220 -1.557170 0.3188914E+03
41 -0.265996 -3.738055 3.803689 0.3192569E+03
42 0.200259 -3.822049 -3.769678 0.3192439E+03
43 -0.225707 3.804553 -3.807792 0.3192397E+03
44 0.232722 3.712062 3.838750 0.3192506E+03
45 3.796850 -3.871056 -0.176096 0.3191212E+03
46 3.804203 3.868255 0.216544 0.3191268E+03
47 -3.806573 3.872387 -0.174671 0.3191209E+03
48 -3.739387 -3.792582 0.253473 0.3192633E+03
49 -3.825745 0.170914 -3.856601 0.3191220E+03
50 -3.745298 -0.256700 3.785007 0.3192598E+03
51 3.720248 0.218919 3.829267 0.3192544E+03
52 3.826418 -0.186864 -3.883862 0.3191180E+03
53 0.010398 0.007944 -0.004529 0.4276083E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -2.979694 0.126854 0.099265 0.5081217E-02 0.1986568E-01 0.4838541E-03 0.5209418E+00 -0.6065665E+01 0.3742150E-02 -0.2517879E-02 0.1224271E-02
57 -1.666523 -0.532823 0.530634 0.8611917E-02 0.3356673E-01 0.8983230E-03 0.7427975E+00 -0.1444736E+01 0.6633343E-02 -0.4875002E-02 0.1758341E-02
58 -1.717977 0.556609 -0.565212 0.7623065E-02 0.2808190E-01 0.6209748E-03 0.7245518E+00 -0.1430897E+01 0.5528099E-02 -0.4035724E-02 0.1492375E-02
60 -2.984021 -0.104834 -0.131463 0.5072639E-02 0.1986879E-01 0.4715688E-03 0.5193958E+00 -0.4220357E+01 0.3741455E-02 -0.2515713E-02 0.1225742E-02
61 -1.166070 1.286960 2.185276 0.2781670E-01 0.1119309E+00 0.1789490E-01 0.1572193E+01 -0.5828526E+01 0.2598753E-01 -0.2399233E-01 0.1995203E-02
63 -1.802725 1.786837 -1.782082 0.1141033E-01 0.5307530E-01 0.1874115E-02 0.7508458E+00 -0.1243301E+01 0.1050636E-01 -0.7743889E-02 0.2762468E-02
65 -2.198125 1.439129 1.038568 0.2568882E-01 0.9840912E-01 0.1168107E-01 0.1566095E+01 -0.2428181E+01 0.2282310E-01 -0.2104393E-01 0.1779177E-02
68 0.550464 -1.685999 -0.524271 0.8378757E-02 0.3197425E-01 0.8197603E-03 0.7449242E+00 -0.1451251E+01 0.6321475E-02 -0.4649387E-02 0.1672088E-02
71 -0.522052 -0.525537 1.654886 0.8848160E-02 0.3457779E-01 0.9695638E-03 0.7543464E+00 -0.1464432E+01 0.6849783E-02 -0.5055119E-02 0.1794665E-02
72 -1.754889 -1.746232 1.753150 0.1252473E-01 0.6288370E-01 0.2622793E-02 0.7402111E+00 -0.1242059E+01 0.1242008E-01 -0.9119242E-02 0.3300841E-02
82 -2.016692 -2.003927 -1.991467 0.1195691E-01 0.5423268E-01 0.1568089E-02 0.7944200E+00 -0.1052131E+01 0.1083393E-01 -0.8109683E-02 0.2724243E-02
83 -2.196705 -1.037601 -1.426686 0.2517586E-01 0.9605571E-01 0.1104245E-01 0.1551424E+01 -0.2388467E+01 0.2221858E-01 -0.2042324E-01 0.1795343E-02
84 1.769907 1.754656 1.780188 0.1187968E-01 0.5819179E-01 0.2259043E-02 0.7324191E+00 -0.1259586E+01 0.1147450E-01 -0.8401047E-02 0.3073450E-02
88 -0.523651 -1.659462 0.543199 0.8629580E-02 0.3365644E-01 0.9117271E-03 0.7433518E+00 -0.1455532E+01 0.6651848E-02 -0.4889585E-02 0.1762263E-02
90 0.575069 -0.541883 -1.707147 0.7830984E-02 0.2963001E-01 0.7081627E-03 0.7181942E+00 -0.1457771E+01 0.5825007E-02 -0.4242510E-02 0.1582497E-02
92 -1.446992 2.197541 1.039636 0.2568698E-01 0.9819937E-01 0.1153529E-01 0.1569253E+01 -0.2378122E+01 0.2278738E-01 -0.2102492E-01 0.1762463E-02
93 -0.169590 -2.959598 -0.146332 0.5568822E-02 0.2267128E-01 0.5965744E-03 0.5317932E+00 -0.3331297E+01 0.4280897E-02 -0.2893976E-02 0.1386922E-02
97 -1.090376 -2.187277 -1.363793 0.2714734E-01 0.1069110E+00 0.1543147E-01 0.1580530E+01 -0.3709055E+01 0.2485917E-01 -0.2299059E-01 0.1868581E-02
99 -1.448007 -1.037484 -2.179145 0.2593878E-01 0.9961413E-01 0.1220803E-01 0.1572322E+01 -0.2559004E+01 0.2312842E-01 -0.2135330E-01 0.1775116E-02
103 -0.551666 0.549126 -1.692060 0.8083466E-02 0.3054202E-01 0.7554098E-03 0.7345895E+00 -0.1462638E+01 0.6025164E-02 -0.4414823E-02 0.1610341E-02
104 -0.231119 0.206432 2.947101 0.6126317E-02 0.2573159E-01 0.6772047E-03 0.5493035E+00 -0.1979220E+01 0.4877533E-02 -0.3322170E-02 0.1555363E-02
108 -0.541764 1.692386 -0.547987 0.8234719E-02 0.3120422E-01 0.7867543E-03 0.7415626E+00 -0.1460227E+01 0.6164865E-02 -0.4528675E-02 0.1636190E-02
109 1.441021 1.048282 -2.193722 0.2564085E-01 0.9852882E-01 0.1216351E-01 0.1559327E+01 -0.2711140E+01 0.2282308E-01 -0.2101396E-01 0.1809123E-02
111 2.225166 1.149371 -1.345184 0.2479059E-01 0.9236295E-01 0.1235392E-01 0.1572511E+01 -0.6559493E+01 0.2144556E-01 -0.1980039E-01 0.1645174E-02
115 1.274094 -1.184120 2.192001 0.2783835E-01 0.1124513E+00 0.1818069E-01 0.1566948E+01 -0.6342799E+01 0.2608376E-01 -0.2405471E-01 0.2029053E-02
118 0.137724 0.120316 -2.993460 0.4782567E-02 0.1891220E-01 0.4098148E-03 0.4946592E+00 -0.3098762E+01 0.3541829E-02 -0.2355608E-02 0.1186221E-02
125 1.701470 0.571296 0.538080 0.8145555E-02 0.3097460E-01 0.7723016E-03 0.7336270E+00 -0.1455536E+01 0.6109258E-02 -0.4474867E-02 0.1634391E-02
126 1.714723 -0.556471 -0.566431 0.7821280E-02 0.2888199E-01 0.6679775E-03 0.7352739E+00 -0.1449908E+01 0.5698505E-02 -0.4176513E-02 0.1521992E-02
131 0.187037 -2.960373 0.201802 0.5497884E-02 0.2219374E-01 0.5267363E-03 0.5317514E+00 -0.2243343E+01 0.4190688E-02 -0.2832941E-02 0.1357747E-02
132 1.780612 -1.795446 -1.792257 0.1132287E-01 0.5307695E-01 0.1880607E-02 0.7412554E+00 -0.1258462E+01 0.1048547E-01 -0.7701711E-02 0.2783764E-02
133 0.568687 1.682478 0.542091 0.8266880E-02 0.3145586E-01 0.8092840E-03 0.7404250E+00 -0.1474422E+01 0.6213088E-02 -0.4562213E-02 0.1650875E-02
134 1.427994 -2.199067 1.049517 0.2542881E-01 0.9678970E-01 0.1136024E-01 0.1565528E+01 -0.2457081E+01 0.2244524E-01 -0.2069305E-01 0.1752185E-02
138 0.146178 2.966745 -0.116709 0.4918231E-02 0.1939698E-01 0.4313563E-03 0.5053132E+00 -0.3151744E+01 0.3641228E-02 -0.2433211E-02 0.1208017E-02
141 0.209220 -0.237564 2.943794 0.6137019E-02 0.2578173E-01 0.6832159E-03 0.5498322E+00 -0.2006381E+01 0.4887606E-02 -0.3329779E-02 0.1557826E-02
146 2.194493 -1.443640 1.045375 0.2635801E-01 0.1016259E+00 0.1253205E-01 0.1582934E+01 -0.2463884E+01 0.2364046E-01 -0.2187443E-01 0.1766030E-02
149 0.515000 0.527699 1.659033 0.9087422E-02 0.3551375E-01 0.1022329E-02 0.7678641E+00 -0.1464013E+01 0.7055198E-02 -0.5231958E-02 0.1823240E-02
156 1.378535 2.202074 -1.105375 0.2593658E-01 0.1002425E+00 0.1362699E-01 0.1562245E+01 -0.3814561E+01 0.2323223E-01 -0.2140382E-01 0.1828403E-02
158 2.982551 0.091932 -0.097509 0.4601939E-02 0.1757499E-01 0.3629779E-03 0.4992134E+00 -0.3870655E+01 0.3294734E-02 -0.2195721E-02 0.1099013E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.354078 0.022710 -0.034336 0.4310676E-02 0.1712290E-01 0.1334395E-03 0.4594923E+00 -0.2531134E+00 0.3181643E-02 -0.2082561E-02 0.1099081E-02
67 -1.109361 -1.106039 1.098395 0.5152557E-02 0.2024277E-01 0.1489579E-03 0.5232565E+00 -0.5629718E-01 0.3815134E-02 -0.2569577E-02 0.1245557E-02
80 1.149094 1.134031 1.089188 0.5035620E-02 0.1927608E-01 0.1349659E-03 0.5288706E+00 -0.8419642E-01 0.3637452E-02 -0.2455886E-02 0.1181567E-02
89 -1.155309 1.116755 -1.123001 0.4807642E-02 0.1766175E-01 0.1142542E-03 0.5343178E+00 -0.8864340E-01 0.3336832E-02 -0.2258228E-02 0.1078604E-02
96 -1.980402 -1.965700 -1.957307 0.1195381E-01 0.5401922E-01 0.1413878E-02 0.7972153E+00 -0.9390268E+00 0.1079758E-01 -0.8090348E-02 0.2707229E-02
112 0.022226 2.366380 -0.005983 0.4285331E-02 0.1715680E-01 0.1395050E-03 0.4540993E+00 -0.2846158E+00 0.3184087E-02 -0.2078974E-02 0.1105113E-02
119 0.022232 0.004550 -2.377200 0.4124910E-02 0.1650155E-01 0.1272647E-03 0.4430431E+00 -0.2906935E+00 0.3054879E-02 -0.1984370E-02 0.1070508E-02
120 0.013654 -2.309971 0.013618 0.4617694E-02 0.1877792E-01 0.1582244E-03 0.4699023E+00 -0.3134409E+00 0.3497311E-02 -0.2300142E-02 0.1197169E-02
128 -0.015268 -0.005863 2.263695 0.5016800E-02 0.2075095E-01 0.1880690E-03 0.4882248E+00 -0.3463496E+00 0.3880621E-02 -0.2573506E-02 0.1307115E-02
137 1.148935 -1.107724 -1.145387 0.4800902E-02 0.1771961E-01 0.1146533E-03 0.5313293E+00 -0.8969579E-01 0.3345558E-02 -0.2261213E-02 0.1084345E-02
139 2.409389 0.006570 -0.022295 0.4086215E-02 0.1603271E-01 0.1232848E-03 0.4488918E+00 -0.2302804E+00 0.2971991E-02 -0.1935805E-02 0.1036186E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.728101 -1.737456 -0.544528 0.4683603E-01 0.1897174E+00 0.8736362E-01 0.2210410E+01 0.1403327E-01 0.4909262E-01 -0.5075589E-01 -0.1663266E-02
59 -1.747326 1.747472 0.510549 0.4162416E-01 0.1781691E+00 0.7577250E-01 0.1933555E+01 0.1138568E-01 0.4404901E-01 -0.4355574E-01 0.4932649E-03
62 -3.025403 0.853407 2.024994 0.1589790E+00 0.6227139E+00 0.1346145E+01 0.5162865E+01 0.4045560E-01 0.2377435E+00 -0.3198085E+00 -0.8206500E-01
64 -3.033394 2.002661 0.873211 0.1060524E+00 0.4363780E+00 0.6024165E+00 0.3752189E+01 0.4824124E-02 0.1409535E+00 -0.1728126E+00 -0.3185903E-01
66 -2.871244 0.597313 -1.839427 0.1301833E+00 0.5533030E+00 0.9688748E+00 0.4164620E+01 0.1870524E-01 0.1882295E+00 -0.2381333E+00 -0.4990377E-01
69 -3.044007 -0.870546 -1.986640 0.1066373E+00 0.4393402E+00 0.6108291E+00 0.3761208E+01 0.5203127E-02 0.1420755E+00 -0.1743158E+00 -0.3224039E-01
70 -2.783627 -0.560372 1.808084 0.1413581E+00 0.5892308E+00 0.1108232E+01 0.4486033E+01 0.1367295E-01 0.2083430E+00 -0.2693783E+00 -0.6103530E-01
73 -1.747347 -0.517511 -1.741644 0.4032459E-01 0.1719347E+00 0.6988859E-01 0.1900494E+01 0.1313248E-01 0.4227081E-01 -0.4155795E-01 0.7128590E-03
74 -3.257409 0.051677 -3.266706 0.2128339E+00 0.7957783E+00 0.2434710E+01 0.6569856E+01 0.3187319E-02 0.3504692E+00 -0.5019939E+00 -0.1515247E+00
75 -3.027203 -2.025516 -0.845560 0.1596970E+00 0.6240047E+00 0.1357049E+01 0.5191026E+01 0.3923585E-01 0.2389685E+00 -0.3219357E+00 -0.8296729E-01
76 -0.044344 -2.959219 -0.023386 0.5586493E-02 0.2208967E-01 0.6776893E-03 0.5486845E+00 0.2993451E+01 0.4186622E-02 -0.2850827E-02 0.1335795E-02
77 -2.778026 -1.814768 0.554588 0.1306079E+00 0.5435377E+00 0.9309922E+00 0.4262514E+01 0.9045919E-02 0.1871245E+00 -0.2383646E+00 -0.5124007E-01
78 -3.202254 -0.083040 3.217209 0.2363502E+00 0.8682054E+00 0.3009822E+01 0.7171068E+01 0.2468612E-02 0.4041159E+00 -0.5911804E+00 -0.1870645E+00
79 -1.738920 0.542666 1.726329 0.4669857E-01 0.1891773E+00 0.8664496E-01 0.2205888E+01 0.1545666E-01 0.4891722E-01 -0.5054011E-01 -0.1622889E-02
81 -2.982521 0.036075 0.008546 0.5085071E-02 0.1968553E-01 0.5160717E-03 0.5263739E+00 0.7687877E+01 0.3712670E-02 -0.2503957E-02 0.1208713E-02
85 -2.867209 1.845950 -0.596833 0.1344768E+00 0.5687132E+00 0.1034719E+01 0.4276930E+01 0.1650678E-01 0.1961333E+00 -0.2500883E+00 -0.5395501E-01
86 -1.994217 0.842786 3.010749 0.1447417E+00 0.5632073E+00 0.1094757E+01 0.4882037E+01 0.4160003E-01 0.2084345E+00 -0.2760672E+00 -0.6763269E-01
87 -1.830760 0.600179 -2.823814 0.1209139E+00 0.5199921E+00 0.8375715E+00 0.3918112E+01 0.1488987E-01 0.1715565E+00 -0.2131150E+00 -0.4155847E-01
91 -1.805825 -0.549944 2.768714 0.1376816E+00 0.5774993E+00 0.1053714E+01 0.4380479E+01 0.8783924E-02 0.2016550E+00 -0.2589352E+00 -0.5728021E-01
94 -1.996557 -3.019199 -0.854160 0.1557559E+00 0.6082954E+00 0.1287531E+01 0.5107865E+01 0.5470052E-01 0.2308447E+00 -0.3096156E+00 -0.7877085E-01
95 -1.807924 -2.778146 0.559609 0.1341320E+00 0.5653637E+00 0.9986075E+00 0.4283898E+01 0.1083575E-01 0.1951423E+00 -0.2489437E+00 -0.5380137E-01
98 1.758140 1.748685 -0.551560 0.4250785E-01 0.1825026E+00 0.7961895E-01 0.1954907E+01 0.1664684E-01 0.4528275E-01 -0.4493985E-01 0.3429023E-03
100 -1.818398 2.826249 -0.599218 0.1239842E+00 0.5320827E+00 0.8816548E+00 0.3992496E+01 0.1434794E-01 0.1771945E+00 -0.2213684E+00 -0.4417385E-01
101 -0.557481 2.824618 -1.847016 0.1425155E+00 0.5873476E+00 0.1114228E+01 0.4561998E+01 0.1483197E-01 0.2095362E+00 -0.2722355E+00 -0.6269930E-01
102 -2.005318 3.026294 0.885888 0.1022340E+00 0.4252180E+00 0.5604677E+00 0.3622380E+01 0.6393016E-02 0.1350489E+00 -0.1637932E+00 -0.2874437E-01
105 -0.844230 -3.006766 -1.998227 0.1138093E+00 0.4447860E+00 0.6472808E+00 0.4140872E+01 0.1752279E-01 0.1508728E+00 -0.1905490E+00 -0.3967625E-01
106 -0.558167 -2.776418 1.820144 0.1390435E+00 0.5780570E+00 0.1068626E+01 0.4448637E+01 0.1159228E-01 0.2034914E+00 -0.2624686E+00 -0.5897716E-01
107 0.548567 -1.733243 1.739341 0.4530396E-01 0.1831648E+00 0.8030332E-01 0.2166031E+01 0.1582295E-01 0.4705833E-01 -0.4832546E-01 -0.1267130E-02
110 -0.850036 1.981497 3.009860 0.1259448E+00 0.4956658E+00 0.8141586E+00 0.4399379E+01 0.2950456E-01 0.1734702E+00 -0.2230239E+00 -0.4955375E-01
113 -0.517188 -1.732420 -1.753131 0.4347677E-01 0.1742402E+00 0.7217655E-01 0.2125985E+01 0.3117039E-01 0.4447470E-01 -0.4538935E-01 -0.9146544E-03
114 1.750127 -1.738983 0.518092 0.4210677E-01 0.1804293E+00 0.7787553E-01 0.1946373E+01 0.1214277E-01 0.4470416E-01 -0.4430099E-01 0.4031636E-03
116 -0.551996 -1.802101 2.776559 0.1362162E+00 0.5724500E+00 0.1031216E+01 0.4341006E+01 0.1063891E-01 0.1989504E+00 -0.2547882E+00 -0.5583787E-01
117 1.747378 -0.526705 1.729428 0.4746371E-01 0.1920999E+00 0.9009431E-01 0.2231972E+01 0.2141372E-01 0.4988172E-01 -0.5173847E-01 -0.1856745E-02
121 -0.850104 3.022403 2.041714 0.1618866E+00 0.6276219E+00 0.1392281E+01 0.5279585E+01 0.3419559E-01 0.2426696E+00 -0.3284338E+00 -0.8576415E-01
122 -0.534901 1.743688 1.729649 0.4576181E-01 0.1846623E+00 0.8218832E-01 0.2184776E+01 0.1834727E-01 0.4758729E-01 -0.4900900E-01 -0.1421712E-02
123 1.774481 0.538755 -1.745748 0.4029876E-01 0.1723635E+00 0.6996639E-01 0.1893742E+01 0.1522945E-01 0.4232774E-01 -0.4156461E-01 0.7631268E-03
124 -0.464502 -0.469338 -0.473760 0.1837398E+00 0.4937373E+00 0.1301827E+01 0.8288118E+01 0.4355664E-02 0.2527959E+00 -0.3821576E+00 -0.1293616E+00
127 -0.468762 0.479421 0.467757 0.1827866E+00 0.4903120E+00 0.1285074E+01 0.8273983E+01 0.3871509E-02 0.2507534E+00 -0.3789288E+00 -0.1281754E+00
129 -0.086950 -3.197217 3.235190 0.2361057E+00 0.8655584E+00 0.2997945E+01 0.7180603E+01 0.2633423E-02 0.4032277E+00 -0.5900658E+00 -0.1868381E+00
130 0.071775 -3.238216 -3.229385 0.2347982E+00 0.8576534E+00 0.2953337E+01 0.7180026E+01 0.3022194E-02 0.3995245E+00 -0.5846356E+00 -0.1851111E+00
135 1.795372 0.541951 2.778687 0.1401546E+00 0.5838639E+00 0.1086536E+01 0.4463209E+01 0.9024907E-02 0.2058901E+00 -0.2658142E+00 -0.5992412E-01
136 -0.565779 1.846568 -2.830109 0.1459972E+00 0.6013566E+00 0.1174583E+01 0.4638617E+01 0.1356186E-01 0.2164537E+00 -0.2825683E+00 -0.6611456E-01
140 0.579788 -1.839368 -2.843473 0.1674948E+00 0.6837500E+00 0.1570228E+01 0.5129222E+01 0.1245681E-01 0.2600877E+00 -0.3492380E+00 -0.8915024E-01
142 0.567089 2.803805 1.843548 0.1641281E+00 0.6743782E+00 0.1512986E+01 0.5027451E+01 0.1177862E-01 0.2536632E+00 -0.3387318E+00 -0.8506863E-01
143 0.076925 3.187377 3.247785 0.2353025E+00 0.8629146E+00 0.2975591E+01 0.7161810E+01 0.1794402E-02 0.4013204E+00 -0.5869121E+00 -0.1855917E+00
144 -0.071942 3.243197 -3.250483 0.2347779E+00 0.8553689E+00 0.2947896E+01 0.7198163E+01 0.1306811E-02 0.3991067E+00 -0.5843711E+00 -0.1852644E+00
145 1.833261 2.815788 0.580984 0.1044797E+00 0.4574885E+00 0.6231077E+00 0.3491024E+01 0.1721234E-01 0.1427941E+00 -0.1712160E+00 -0.2842194E-01
147 0.484461 -0.465156 0.471493 0.1826172E+00 0.4898988E+00 0.1282709E+01 0.8268176E+01 0.3981622E-02 0.2504235E+00 -0.3783723E+00 -0.1279488E+00
148 0.484433 0.478967 -0.477232 0.1860479E+00 0.5043829E+00 0.1345142E+01 0.8283761E+01 0.4443443E-02 0.2581550E+00 -0.3902142E+00 -0.1320592E+00
150 -0.008346 -0.019412 2.939724 0.6262267E-02 0.2502638E-01 0.9221750E-03 0.5858248E+00 0.1410161E+01 0.4781941E-02 -0.3307288E-02 0.1474654E-02
151 0.541125 1.749726 -1.755817 0.4216047E-01 0.1695242E+00 0.6708594E-01 0.2075983E+01 0.1755064E-01 0.4291776E-01 -0.4345447E-01 -0.5367090E-03
152 0.553870 -2.812630 -1.834723 0.1490602E+00 0.6174324E+00 0.1233872E+01 0.4676919E+01 0.9346678E-02 0.2232255E+00 -0.2920928E+00 -0.6886736E-01
153 0.839622 -3.029414 2.033052 0.1627713E+00 0.6345974E+00 0.1413604E+01 0.5269200E+01 0.3694273E-01 0.2450921E+00 -0.3315349E+00 -0.8644275E-01
154 0.848152 -1.997356 3.021314 0.1480094E+00 0.5772298E+00 0.1152221E+01 0.4944018E+01 0.4472098E-01 0.2151147E+00 -0.2859220E+00 -0.7080730E-01
155 0.842578 2.031088 -3.040611 0.1520460E+00 0.5929378E+00 0.1218780E+01 0.5033798E+01 0.2683359E-01 0.2231867E+00 -0.2981389E+00 -0.7495223E-01
157 0.841742 3.042953 -2.032623 0.1423682E+00 0.5545839E+00 0.1054199E+01 0.4823191E+01 0.1989333E-01 0.2038833E+00 -0.2691206E+00 -0.6523733E-01
159 2.003181 3.050057 -0.894168 0.1223480E+00 0.4982972E+00 0.8123557E+00 0.4169842E+01 0.2158031E-01 0.1696254E+00 -0.2146765E+00 -0.4505110E-01
160 1.985897 -0.851854 3.008551 0.1226929E+00 0.4816559E+00 0.7665352E+00 0.4334195E+01 0.2784349E-01 0.1672589E+00 -0.2141039E+00 -0.4684495E-01
161 2.018625 0.884747 -3.035504 0.1106064E+00 0.4561183E+00 0.6597354E+00 0.3850373E+01 0.9855410E-02 0.1491958E+00 -0.1843620E+00 -0.3516620E-01
162 1.985804 -3.034822 0.876075 0.1021639E+00 0.4249066E+00 0.5602035E+00 0.3620890E+01 0.3140679E-02 0.1349236E+00 -0.1636206E+00 -0.2869696E-01
163 2.832509 1.832448 0.579237 0.1053396E+00 0.4571147E+00 0.6286116E+00 0.3541935E+01 0.2068860E-01 0.1436470E+00 -0.1730154E+00 -0.2936837E-01
164 3.017294 -0.857492 2.034978 0.1546526E+00 0.6018004E+00 0.1261488E+01 0.5102183E+01 0.3505132E-01 0.2282374E+00 -0.3060247E+00 -0.7778730E-01
165 2.870742 -0.585699 -1.851628 0.1270677E+00 0.5384996E+00 0.9176584E+00 0.4109791E+01 0.2283925E-01 0.1819633E+00 -0.2293017E+00 -0.4733841E-01
166 3.235104 -3.274815 -0.055000 0.2125352E+00 0.7966020E+00 0.2431262E+01 0.6547715E+01 0.3102964E-02 0.3500971E+00 -0.5010437E+00 -0.1509466E+00
167 3.021647 -2.013146 0.886573 0.1094573E+00 0.4489068E+00 0.6429299E+00 0.3844721E+01 0.9223451E-02 0.1467312E+00 -0.1812357E+00 -0.3450449E-01
168 2.818489 0.571452 1.839492 0.1626295E+00 0.6701909E+00 0.1484758E+01 0.4982115E+01 0.1253261E-01 0.2508222E+00 -0.3340966E+00 -0.8327442E-01
169 3.191561 0.071976 3.240030 0.2356796E+00 0.8661381E+00 0.2991549E+01 0.7154227E+01 0.1942609E-02 0.4025459E+00 -0.5885572E+00 -0.1860114E+00
170 3.092902 0.884677 -2.026721 0.1283417E+00 0.5178691E+00 0.8915522E+00 0.4345164E+01 0.4992425E-02 0.1800709E+00 -0.2306746E+00 -0.5060367E-01
171 2.847552 -1.851461 -0.602717 0.1357116E+00 0.5758813E+00 0.1057162E+01 0.4288532E+01 0.1514033E-01 0.1988838E+00 -0.2537972E+00 -0.5491344E-01
172 3.247853 3.279797 0.046308 0.2131745E+00 0.8002875E+00 0.2450881E+01 0.6550271E+01 0.2598546E-02 0.3518021E+00 -0.5035322E+00 -0.1517302E+00
173 -3.242853 3.277279 -0.057580 0.2125635E+00 0.7961432E+00 0.2430944E+01 0.6552944E+01 0.2561216E-02 0.3500689E+00 -0.5011021E+00 -0.1510331E+00
174 -3.193938 -3.229109 0.074899 0.2367411E+00 0.8704190E+00 0.3023489E+01 0.7172563E+01 0.1878983E-02 0.4052005E+00 -0.5927962E+00 -0.1875957E+00
175 -2.018968 -0.883725 -3.015210 0.1100368E+00 0.4554936E+00 0.6552505E+00 0.3822618E+01 0.1033736E-01 0.1484647E+00 -0.1830560E+00 -0.3459129E-01
176 -0.847218 -2.034623 -3.021255 0.1529547E+00 0.5981411E+00 0.1237641E+01 0.5039808E+01 0.2830911E-01 0.2252950E+00 -0.3010548E+00 -0.7575976E-01
177 0.545980 1.788685 2.781369 0.1319747E+00 0.5502231E+00 0.9539789E+00 0.4284423E+01 0.1050011E-01 0.1899284E+00 -0.2423010E+00 -0.5237261E-01
178 3.078854 2.035674 -0.890266 0.1324113E+00 0.5365493E+00 0.9547904E+00 0.4417858E+01 0.1412988E-01 0.1881915E+00 -0.2422457E+00 -0.5405417E-01
179 1.798504 -2.826348 -0.584653 0.1193066E+00 0.5117372E+00 0.8124786E+00 0.3893499E+01 0.1875602E-01 0.1683082E+00 -0.2086821E+00 -0.4037391E-01
180 1.848723 -0.588880 -2.839036 0.1000036E+00 0.4361851E+00 0.5643013E+00 0.3403834E+01 0.2122956E-01 0.1345601E+00 -0.1600739E+00 -0.2551381E-01
181 3.274577 -0.042037 -3.283471 0.2123566E+00 0.7943460E+00 0.2424207E+01 0.6557117E+01 0.2085347E-02 0.3494168E+00 -0.5002471E+00 -0.1508303E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 107 1 13 2.407578 2.409389 27
2 116 1 24 1.951633 1.952061 25
3 106 1 26 1.943906 1.944332 25
4 154 1 33 1.930420 1.930991 27
5 153 1 39 1.893598 1.894049 26
6 129 1 41 1.749610 1.749619 22
7 113 2 14 2.424926 2.426434 27
8 140 2 21 1.873227 1.873492 25
9 152 2 28 1.918685 1.919026 28
10 176 2 36 1.918388 1.918921 24
11 105 2 37 2.034932 2.035446 25
12 130 2 42 1.751880 1.751890 22
13 151 3 15 2.436677 2.438230 30
14 136 3 23 1.926769 1.927109 25
15 101 3 25 1.936593 1.936934 24
16 155 3 34 1.920522 1.921039 26
17 157 3 40 1.946457 1.946992 28
18 144 3 43 1.751962 1.751969 21
19 122 4 16 2.403631 2.405381 27
20 177 4 22 1.964707 1.965106 25
21 142 4 27 1.880914 1.881200 24
22 110 4 35 1.994223 1.994818 25
23 121 4 38 1.896049 1.896494 25
24 143 4 44 1.750971 1.750981 23
25 114 5 13 2.429312 2.431279 27
26 171 5 18 1.951068 1.951252 25
27 179 5 28 1.998477 1.998752 25
28 167 5 29 2.043107 2.043402 24
29 162 5 39 2.069734 2.070053 27
30 166 5 45 1.790382 1.790384 22
31 98 6 15 2.424645 2.426704 27
32 163 6 20 2.045964 2.046161 25
33 145 6 27 2.048885 2.049080 24
34 178 6 31 1.969512 1.969842 24
35 159 6 40 1.999357 1.999742 27
36 172 6 46 1.789140 1.789146 23
37 59 7 16 2.433812 2.435807 29
38 85 7 19 1.954942 1.955126 24
39 100 7 25 1.983727 1.984007 26
40 64 7 32 2.055250 2.055549 27
41 102 7 38 2.069437 2.069750 27
42 173 7 47 1.790331 1.790335 22
43 56 8 14 2.392905 2.394828 30
44 77 8 17 1.968537 1.968969 27
45 95 8 26 1.957055 1.957504 25
46 75 8 30 1.900502 1.900979 26
47 94 8 37 1.909909 1.910462 24
48 174 8 48 1.748493 1.748502 22
49 73 9 14 2.447590 2.449627 31
50 66 9 19 1.967280 1.967467 28
51 87 9 23 1.993100 1.993389 26
52 69 9 30 2.052371 2.052678 26
53 175 9 36 2.041164 2.041465 24
54 74 9 49 1.789869 1.789873 24
55 79 10 16 2.394579 2.396418 30
56 70 10 17 1.937054 1.937514 27
57 91 10 24 1.947697 1.948122 24
58 62 10 32 1.902384 1.902870 27
59 86 10 35 1.939596 1.940165 26
60 78 10 50 1.749176 1.749185 23
61 117 11 13 2.387855 2.389584 27
62 168 11 20 1.884180 1.884469 25
63 135 11 22 1.941166 1.941596 26
64 164 11 29 1.913882 1.914397 27
65 160 11 33 2.004966 2.005558 28
66 169 11 51 1.750314 1.750323 22
67 123 12 15 2.446442 2.447955 27
68 165 12 18 1.976800 1.976984 29
69 180 12 21 2.066044 2.066230 25
70 170 12 31 1.981938 1.982249 25
71 161 12 34 2.038902 2.039218 26
72 181 12 52 1.790716 1.790720 23
73 147 13 53 1.706408 1.706411 21
74 124 14 53 1.703896 1.703902 22
75 148 15 53 1.698137 1.698141 24
76 127 16 53 1.706036 1.706039 22
77 81 17 19 3.332266 3.338553 35
78 150 22 24 3.187813 3.190911 35
79 76 26 28 3.261204 3.265778 35

Timing

Factor
Cpu 229820.90
System 449.97
Elapsed 231533.26


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