GENERAL INFO

Title: /AsTaW As01Ta05W07O40-2H-iso-2016061
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114896
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO40Ta5W7
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: -6
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 0.54
System 0.04
Elapsed 1.28

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.05
Elapsed 1.83

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.46

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.70
System 0.03
Elapsed 1.23

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.80
System 0.06
Elapsed 2.60

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -398.5471 eV
Kinetic Energy 429.7328 eV
Coulomb (Steric+OrbInt) Energy -45.0157 eV
XC Energy -424.5001 eV
Solvation -43.3656 eV
Total Bonding Energy -481.6957 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000063802
Orthogonalized Fragments: 0.00045176526210
SCF: 0.00032518498463

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
3.78824652 -4.03941047 -1.66210239 5.78188836

Quadrupole moment

XX YY ZZ XY XZ YZ
36.39542041 -86.40224579 -18.23053100 13.82272376 -8.79190453 -50.21814416

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 4.180617 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.765 42.007 244.512 336.284
Internal Energy (kcal.mol-1): 0.889 0.889 135.772 137.550
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 230.914 236.876
G (kJ.mol-1 // kcal.mol-1) -46318.1 // -11070.3

QTAIM

Geometry in the CP search

Atom x y z
W 0.041103 -2.544127 2.606720
W -0.165536 -2.564883 -2.595502
W 2.466453 -2.534221 0.149447
W 2.578106 2.567365 -0.077460
W -2.482150 2.546315 0.087576
W -2.596480 0.129980 2.573195
W 2.567851 0.109081 -2.555595
Ta 0.143782 2.554318 -2.633006
Ta -0.066113 2.589359 2.630285
Ta -2.619301 -2.565037 -0.130414
Ta -2.598158 -0.112321 -2.631931
Ta 2.578510 -0.084265 2.625694
O 0.968500 -0.994223 0.963239
O -0.989896 -0.990773 -1.022854
O 0.999625 0.972963 -0.996477
O -0.981192 0.990991 0.928324
O -3.037086 -1.131922 1.220792
O 2.973305 -1.184569 -1.087250
O -3.029109 1.226994 -1.120427
O 3.047266 1.152055 1.128361
O 1.161085 -1.173906 -2.963075
O 1.232909 1.225884 3.151481
O -1.166125 1.179799 -3.068141
O -1.187637 -1.143438 3.085031
O -1.165006 3.058862 -1.126233
O -1.144650 -2.994739 1.207852
O 1.228343 3.071641 1.152344
O 1.135856 -3.005044 -1.105699
O 3.410733 -1.623740 1.477105
O -3.489348 -1.531173 -1.556618
O 3.454829 1.447033 -1.515417
O -3.410984 1.532022 1.504054
O 1.475798 -1.567707 3.441145
O 1.617691 1.453309 -3.498278
O -1.553792 1.498521 3.434217
O -1.490671 -1.585401 -3.519991
O -1.472668 -3.473177 -1.565869
O -1.565716 3.428077 1.472380
O 1.472338 -3.428313 1.523630
O 1.622242 3.400102 -1.516797
O -0.274864 -3.776063 3.796106
O 0.283675 -3.781727 -3.756491
O -0.147343 3.828503 -3.841785
O 0.170227 3.878690 3.830719
O 3.705830 -3.904707 -0.276397
O 3.845679 3.730435 0.207628
O -3.818083 3.859211 -0.208594
O -3.820950 -3.833871 0.218117
O -3.840412 0.244853 -3.856788
O -3.826413 -0.162715 3.768320
O 3.881837 0.146961 3.815044
O 3.809362 -0.325580 -3.695192
As -0.004842 -0.014765 -0.050645
H -4.433641 3.697482 -0.953273
H 4.505230 -3.960198 0.287690

Total CPs

Type CP Number
3,-3 55
3,+1 37
3,+3 11
3,-1 80

CP type: (3,-3) Atom

CP # x y z rho
1 0.041103 -2.544127 2.606720 0.4361414E+07
2 -0.165536 -2.564883 -2.595502 0.4361414E+07
3 2.466453 -2.534221 0.149447 0.4361413E+07
4 2.578106 2.567365 -0.077460 0.4361414E+07
5 -2.482150 2.546315 0.087576 0.4361413E+07
6 -2.596480 0.129980 2.573195 0.4361414E+07
7 2.567851 0.109081 -2.555595 0.4361414E+07
8 0.143782 2.554318 -2.633006 0.3882646E+07
9 -0.066113 2.589359 2.630285 0.3882646E+07
10 -2.619301 -2.565037 -0.130414 0.3882646E+07
11 -2.598158 -0.112321 -2.631931 0.3882646E+07
12 2.578510 -0.084265 2.625694 0.3882646E+07
13 0.968500 -0.994223 0.963239 0.3190196E+03
14 -0.989896 -0.990773 -1.022854 0.3190187E+03
15 0.999625 0.972963 -0.996477 0.3190303E+03
16 -0.981192 0.990991 0.928324 0.3190272E+03
17 -3.037086 -1.131922 1.220792 0.3188555E+03
18 2.973305 -1.184569 -1.087250 0.3189062E+03
19 -3.029109 1.226994 -1.120427 0.3189370E+03
20 3.047266 1.152055 1.128361 0.3188451E+03
21 1.161085 -1.173906 -2.963075 0.3188546E+03
22 1.232909 1.225884 3.151481 0.3188234E+03
23 -1.166125 1.179799 -3.068141 0.3188252E+03
24 -1.187637 -1.143438 3.085031 0.3188518E+03
25 -1.165006 3.058862 -1.126233 0.3189153E+03
26 -1.144650 -2.994739 1.207852 0.3188763E+03
27 1.228343 3.071641 1.152344 0.3188474E+03
28 1.135856 -3.005044 -1.105699 0.3189433E+03
29 3.410733 -1.623740 1.477105 0.3189988E+03
30 -3.489348 -1.531173 -1.556618 0.3188793E+03
31 3.454829 1.447033 -1.515417 0.3189488E+03
32 -3.410984 1.532022 1.504054 0.3189478E+03
33 1.475798 -1.567707 3.441145 0.3189147E+03
34 1.617691 1.453309 -3.498278 0.3189298E+03
35 -1.553792 1.498521 3.434217 0.3189110E+03
36 -1.490671 -1.585401 -3.519991 0.3189297E+03
37 -1.472668 -3.473177 -1.565869 0.3189314E+03
38 -1.565716 3.428077 1.472380 0.3189849E+03
39 1.472338 -3.428313 1.523630 0.3189604E+03
40 1.622242 3.400102 -1.516797 0.3189252E+03
41 -0.274864 -3.776063 3.796106 0.3192992E+03
42 0.283675 -3.781727 -3.756491 0.3193064E+03
43 -0.147343 3.828503 -3.841785 0.3191625E+03
44 0.170227 3.878690 3.830719 0.3191682E+03
45 3.705830 -3.904707 -0.276397 0.3187096E+03
46 3.845679 3.730435 0.207628 0.3192831E+03
47 -3.818083 3.859211 -0.208594 0.3187078E+03
48 -3.820950 -3.833871 0.218117 0.3191508E+03
49 -3.840412 0.244853 -3.856788 0.3191593E+03
50 -3.826413 -0.162715 3.768320 0.3193054E+03
51 3.881837 0.146961 3.815044 0.3191608E+03
52 3.809362 -0.325580 -3.695192 0.3193085E+03
53 -0.004842 -0.014765 -0.050645 0.4276085E+05
54 -4.433641 3.697482 -0.953273 0.4561080E+00
55 4.505230 -3.960198 0.287690 0.4552593E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -0.563640 -0.529854 1.678104 0.7494083E-02 0.2867763E-01 0.6396755E-03 0.6896054E+00 -0.1416414E+01 0.5603616E-02 -0.4037824E-02 0.1565792E-02
58 -2.963038 -0.161819 -0.171637 0.4864470E-02 0.1917787E-01 0.3851819E-03 0.5018094E+00 -0.2110741E+01 0.3597296E-02 -0.2400125E-02 0.1197171E-02
59 -0.492001 1.689670 -0.605162 0.8492142E-02 0.3304577E-01 0.8710929E-03 0.7370995E+00 -0.1444424E+01 0.6522545E-02 -0.4783649E-02 0.1738897E-02
60 -0.241856 -2.940129 -0.194531 0.5420959E-02 0.2214460E-01 0.4814812E-03 0.5205616E+00 -0.1818228E+01 0.4171085E-02 -0.2806020E-02 0.1365066E-02
61 -1.748264 1.781547 -1.774535 0.1158652E-01 0.5501220E-01 0.2034060E-02 0.7431492E+00 -0.1267684E+01 0.1087213E-01 -0.7991206E-02 0.2880922E-02
67 0.547565 1.702170 0.535499 0.7750175E-02 0.2942585E-01 0.6876345E-03 0.7107825E+00 -0.1440535E+01 0.5775782E-02 -0.4195102E-02 0.1580680E-02
68 -1.682505 0.510604 -0.619241 0.8480750E-02 0.3307754E-01 0.8868043E-03 0.7347457E+00 -0.1462661E+01 0.6525573E-02 -0.4781760E-02 0.1743813E-02
71 -2.160749 1.068201 1.373745 0.2814873E-01 0.1111633E+00 0.1619944E-01 0.1614667E+01 -0.3221394E+01 0.2600604E-01 -0.2422126E-01 0.1784785E-02
75 -1.990028 2.021805 2.019296 0.1217164E-01 0.5643633E-01 0.1774715E-02 0.7863866E+00 -0.1100463E+01 0.1125525E-01 -0.8401425E-02 0.2853829E-02
78 -2.204662 -1.108401 -1.403256 0.2604338E-01 0.9849824E-01 0.1395814E-01 0.1600837E+01 -0.5986064E+01 0.2298636E-01 -0.2134815E-01 0.1638203E-02
79 -1.437136 -1.058759 -2.242367 0.2524158E-01 0.9698015E-01 0.1106000E-01 0.1543326E+01 -0.2307486E+01 0.2239969E-01 -0.2055435E-01 0.1845345E-02
80 -0.570782 -1.667402 0.502244 0.8645302E-02 0.3297899E-01 0.9009197E-03 0.7609266E+00 -0.1490663E+01 0.6542106E-02 -0.4839465E-02 0.1702641E-02
81 -1.773873 -1.738247 1.801884 0.1205549E-01 0.5923728E-01 0.2339057E-02 0.7373258E+00 -0.1257435E+01 0.1169276E-01 -0.8576205E-02 0.3116558E-02
82 -1.687213 -0.560634 0.507029 0.8131826E-02 0.3079517E-01 0.7769078E-03 0.7358298E+00 -0.1476588E+01 0.6076695E-02 -0.4454598E-02 0.1622097E-02
88 -0.538171 0.548021 -1.704555 0.8564287E-02 0.3166711E-01 0.8394855E-03 0.7801116E+00 -0.1504190E+01 0.6307180E-02 -0.4697582E-02 0.1609598E-02
94 0.565019 0.572986 1.707767 0.6673699E-02 0.2435548E-01 0.4578137E-03 0.6693102E+00 -0.1408283E+01 0.4738471E-02 -0.3388071E-02 0.1350400E-02
98 -1.449807 -2.197957 -1.055036 0.2601683E-01 0.1005670E+00 0.1186621E-01 0.1565243E+01 -0.2290798E+01 0.2331998E-01 -0.2149822E-01 0.1821758E-02
100 1.433167 -1.021936 2.171561 0.2517811E-01 0.9616587E-01 0.1135609E-01 0.1549878E+01 -0.2540118E+01 0.2223787E-01 -0.2043427E-01 0.1803600E-02
103 -0.178514 -0.178606 -2.914089 0.5261358E-02 0.2077955E-01 0.4703113E-03 0.5278048E+00 -0.2525055E+01 0.3920240E-02 -0.2645592E-02 0.1274648E-02
104 0.013842 0.034786 3.022902 0.4610210E-02 0.1788173E-01 0.4046728E-03 0.4921205E+00 -0.1054826E+02 0.3346953E-02 -0.2223474E-02 0.1123479E-02
106 2.167189 -0.990702 1.503732 0.2460122E-01 0.9668015E-01 0.9282094E-02 0.1483213E+01 -0.1768384E+01 0.2208825E-01 -0.2000645E-01 0.2081793E-02
107 1.069278 2.160888 -1.461106 0.2686827E-01 0.1041060E+00 0.1352789E-01 0.1595402E+01 -0.2656460E+01 0.2427146E-01 -0.2251642E-01 0.1755044E-02
108 -0.952120 2.174916 1.489305 0.2458276E-01 0.9633816E-01 0.9502112E-02 0.1486617E+01 -0.1835831E+01 0.2202378E-01 -0.1996301E-01 0.2060764E-02
112 0.545003 -0.547467 -1.655344 0.9558001E-02 0.3692088E-01 0.1151345E-02 0.8034391E+00 -0.1515595E+01 0.7389466E-02 -0.5548713E-02 0.1840753E-02
119 0.499596 -1.666914 -0.567825 0.9308329E-02 0.3671031E-01 0.1098731E-02 0.7731752E+00 -0.1470392E+01 0.7301032E-02 -0.5424485E-02 0.1876547E-02
121 0.148495 0.141640 -2.914849 0.5300626E-02 0.2076227E-01 0.5053448E-03 0.5348315E+00 -0.3949322E+01 0.3923058E-02 -0.2655549E-02 0.1267509E-02
128 -1.016546 1.445180 2.150380 0.2419674E-01 0.9182585E-01 0.1045254E-01 0.1519065E+01 -0.2625860E+01 0.2111637E-01 -0.1927627E-01 0.1840093E-02
129 1.642287 -0.531895 -0.553478 0.9480025E-02 0.3742842E-01 0.1134722E-02 0.7817972E+00 -0.1462579E+01 0.7457297E-02 -0.5557488E-02 0.1899809E-02
130 0.205318 2.981034 -0.178973 0.5045874E-02 0.2037801E-01 0.4549426E-03 0.5019712E+00 -0.2443869E+01 0.3822551E-02 -0.2550599E-02 0.1271952E-02
131 1.686049 0.502289 0.528798 0.8350619E-02 0.3201952E-01 0.8240356E-03 0.7397123E+00 -0.1454612E+01 0.6323471E-02 -0.4642062E-02 0.1681409E-02
133 1.794387 1.781928 1.803443 0.1132314E-01 0.5295812E-01 0.1867838E-02 0.7429487E+00 -0.1249991E+01 0.1046574E-01 -0.7691941E-02 0.2773795E-02
145 1.091824 1.392283 -2.223678 0.2545544E-01 0.9734580E-01 0.1142096E-01 0.1559302E+01 -0.2431695E+01 0.2254895E-01 -0.2076144E-01 0.1787504E-02
148 0.993137 -2.173233 1.436821 0.2824380E-01 0.1104857E+00 0.1485976E-01 0.1633725E+01 -0.2502078E+01 0.2593526E-01 -0.2424908E-01 0.1686175E-02
149 1.729277 -1.763674 -1.714402 0.1268241E-01 0.6373394E-01 0.2714680E-02 0.7457254E+00 -0.1258698E+01 0.1260266E-01 -0.9271830E-02 0.3330828E-02
151 2.928654 -0.227671 0.240974 0.5831136E-02 0.2397598E-01 0.6092802E-03 0.5429486E+00 -0.2200183E+01 0.4538403E-02 -0.3082809E-02 0.1455593E-02
157 2.950483 0.181191 -0.192810 0.5801565E-02 0.2423477E-01 0.6102590E-03 0.5326185E+00 -0.2063774E+01 0.4576956E-02 -0.3095221E-02 0.1481735E-02
160 2.198418 1.363417 -1.072104 0.2796786E-01 0.1104763E+00 0.1623037E-01 0.1607346E+01 -0.3427920E+01 0.2581162E-01 -0.2400416E-01 0.1807460E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 1.079995 1.101919 1.172648 0.4542269E-02 0.1661925E-01 0.1019228E-03 0.5165629E+00 -0.1311512E+00 0.3127578E-02 -0.2100344E-02 0.1027234E-02
83 -1.120575 -1.071634 1.140965 0.4879603E-02 0.1849791E-01 0.1268419E-03 0.5229554E+00 -0.2720893E+00 0.3486051E-02 -0.2347624E-02 0.1138427E-02
86 -2.367792 -0.045278 -0.055204 0.4289740E-02 0.1741763E-01 0.1434950E-03 0.4480664E+00 -0.3878006E+00 0.3228116E-02 -0.2101824E-02 0.1126292E-02
91 -1.108563 1.122795 -1.164717 0.5112353E-02 0.1924505E-01 0.1361518E-03 0.5432447E+00 -0.3249883E+00 0.3643124E-02 -0.2474985E-02 0.1168139E-02
92 0.016065 0.047584 2.348335 0.3803190E-02 0.1482686E-01 0.9475006E-04 0.4306695E+00 -0.2015686E+00 0.2737204E-02 -0.1767694E-02 0.9695099E-03
93 -0.071034 -2.323302 -0.027570 0.4759939E-02 0.1962021E-01 0.1812286E-03 0.4730554E+00 -0.4361500E+00 0.3656761E-02 -0.2408471E-02 0.1248290E-02
110 0.057322 2.353360 -0.019230 0.4295852E-02 0.1750657E-01 0.1400611E-03 0.4468492E+00 -0.3021830E+00 0.3243711E-02 -0.2110780E-02 0.1132931E-02
111 2.291724 0.007720 0.012093 0.4861086E-02 0.2006991E-01 0.1807508E-03 0.4789497E+00 -0.3331889E+00 0.3745505E-02 -0.2473532E-02 0.1271973E-02
114 1.095823 -1.133732 -1.118952 0.5618015E-02 0.2218974E-01 0.1782902E-03 0.5513564E+00 -0.2303502E+00 0.4208059E-02 -0.2868683E-02 0.1339376E-02
117 -0.006563 0.013980 -2.358587 0.4697041E-02 0.1869945E-01 0.1715926E-03 0.4854654E+00 -0.2917846E+00 0.3494822E-02 -0.2314782E-02 0.1180040E-02
178 -1.906460 1.944343 1.945129 0.1213969E-01 0.5578141E-01 0.1418283E-02 0.7921417E+00 -0.8583657E+00 0.1113802E-01 -0.8330683E-02 0.2807335E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
62 -1.700314 1.736999 0.496829 0.5533771E-01 0.2222433E+00 0.1258252E+00 0.2491647E+01 0.2477799E-01 0.6011354E-01 -0.6466625E-01 -0.4552714E-02
63 -3.201752 3.227180 -0.090059 0.1612530E+00 0.6088461E+00 0.1378150E+01 0.5406945E+01 0.1141767E+00 0.2386409E+00 -0.3250703E+00 -0.8642938E-01
64 -3.261647 -0.027707 3.219516 0.2424729E+00 0.8781616E+00 0.3147610E+01 0.7398507E+01 0.6238796E-02 0.4170721E+00 -0.6146038E+00 -0.1975317E+00
65 -3.266496 0.079097 -3.290900 0.2181060E+00 0.8131209E+00 0.2557216E+01 0.6697368E+01 0.8453094E-02 0.3624272E+00 -0.5215742E+00 -0.1591470E+00
66 -2.815813 0.593284 -1.833686 0.1007965E+00 0.4310200E+00 0.5678332E+00 0.3490263E+01 0.5739766E-02 0.1345189E+00 -0.1612828E+00 -0.2676389E-01
69 -1.754450 0.552367 1.716770 0.4002498E-01 0.1601600E+00 0.5893279E-01 0.2015012E+01 0.2462305E-01 0.4014017E-01 -0.4024036E-01 -0.1001832E-03
70 -3.265819 -3.247634 0.056159 0.2174530E+00 0.8099988E+00 0.2538139E+01 0.6689665E+01 0.4224939E-02 0.3607757E+00 -0.5190516E+00 -0.1582760E+00
72 -3.014662 0.875612 1.996698 0.1430204E+00 0.5600689E+00 0.1075471E+01 0.4812476E+01 0.4826071E-01 0.2056497E+00 -0.2712823E+00 -0.6563251E-01
73 -2.758507 1.833850 -0.558272 0.1679644E+00 0.7190540E+00 0.1633733E+01 0.4900201E+01 0.2624222E-01 0.2666552E+00 -0.3535469E+00 -0.8689172E-01
74 -2.955489 1.994673 0.840455 0.1327914E+00 0.5204175E+00 0.9059057E+00 0.4576617E+01 0.2810393E-01 0.1859759E+00 -0.2418474E+00 -0.5587153E-01
76 -3.069153 -2.007463 -0.887301 0.1343955E+00 0.5421290E+00 0.9830180E+00 0.4482136E+01 0.8694859E-02 0.1916005E+00 -0.2476687E+00 -0.5606824E-01
77 -2.829260 -1.803573 0.584239 0.1144320E+00 0.4941381E+00 0.7507732E+00 0.3761352E+01 0.2543753E-01 0.1597991E+00 -0.1960638E+00 -0.3626462E-01
84 -2.005772 -0.889827 -3.086743 0.1081130E+00 0.4439031E+00 0.6290057E+00 0.3808797E+01 0.3225373E-02 0.1444312E+00 -0.1778867E+00 -0.3345545E-01
85 -1.754193 -0.538874 -1.786676 0.4104598E-01 0.1773720E+00 0.7373910E-01 0.1897488E+01 0.3120978E-01 0.4358539E-01 -0.4282778E-01 0.7576142E-03
87 -1.845679 -0.547477 2.828272 0.1308871E+00 0.5431940E+00 0.9347338E+00 0.4280419E+01 0.8627388E-02 0.1874114E+00 -0.2390243E+00 -0.5161290E-01
89 -0.565048 -1.740377 -1.770854 0.4895618E-01 0.2012557E+00 0.9868900E-01 0.2243249E+01 0.1932886E-01 0.5235373E-01 -0.5439353E-01 -0.2039804E-02
90 -1.834876 0.572873 -2.854492 0.1267710E+00 0.5430907E+00 0.9211021E+00 0.4059202E+01 0.2333551E-01 0.1823699E+00 -0.2289671E+00 -0.4659721E-01
95 -2.028849 0.858247 3.015318 0.1500999E+00 0.5954338E+00 0.1198777E+01 0.4906219E+01 0.2737084E-01 0.2209610E+00 -0.2930635E+00 -0.7210254E-01
96 -1.836153 -2.782314 0.576732 0.1077075E+00 0.4704663E+00 0.6636848E+00 0.3571315E+01 0.2704436E-01 0.1484187E+00 -0.1792208E+00 -0.3080212E-01
97 -2.005028 -3.030530 -0.887055 0.1073348E+00 0.4417932E+00 0.6194211E+00 0.3781186E+01 0.3148866E-02 0.1432365E+00 -0.1760246E+00 -0.3278817E-01
99 -1.764156 -1.737258 -0.563273 0.4137181E-01 0.1790880E+00 0.7520925E-01 0.1904236E+01 0.2268908E-01 0.4405742E-01 -0.4334283E-01 0.7145897E-03
101 -1.772195 2.804332 -0.562486 0.1718966E+00 0.7080281E+00 0.1664733E+01 0.5172195E+01 0.2520775E-01 0.2705905E+00 -0.3641740E+00 -0.9358348E-01
102 -1.980157 2.999011 0.829962 0.1681171E+00 0.6729879E+00 0.1541961E+01 0.5243553E+01 0.1203540E-01 0.2592000E+00 -0.3501530E+00 -0.9095300E-01
105 -0.862490 -3.034332 -2.033561 0.1618270E+00 0.6278544E+00 0.1389085E+01 0.5274393E+01 0.3842153E-01 0.2426237E+00 -0.3282838E+00 -0.8566009E-01
109 -0.853211 2.004197 3.041758 0.1180781E+00 0.4839821E+00 0.7584417E+00 0.4046372E+01 0.6703674E-02 0.1622625E+00 -0.2035295E+00 -0.4126698E-01
113 -0.615135 -1.795698 2.844757 0.1460276E+00 0.6058727E+00 0.1186740E+01 0.4605640E+01 0.1445730E-01 0.2172468E+00 -0.2830254E+00 -0.6577860E-01
115 0.030798 0.026605 -2.918562 0.5311339E-02 0.2049972E-01 0.5656540E-03 0.5435072E+00 0.4034021E+01 0.3880860E-02 -0.2636789E-02 0.1244071E-02
116 -0.855891 3.025062 2.015638 0.1006410E+00 0.4250297E+00 0.5523436E+00 0.3530356E+01 0.9413142E-02 0.1333594E+00 -0.1604613E+00 -0.2710194E-01
118 -0.478229 -0.486031 -0.520343 0.1877418E+00 0.5175974E+00 0.1394441E+01 0.8195135E+01 0.3880130E-02 0.2630071E+00 -0.3966148E+00 -0.1336077E+00
120 -0.476685 0.469657 0.418492 0.1815672E+00 0.4797330E+00 0.1250945E+01 0.8362623E+01 0.1109406E-01 0.2471149E+00 -0.3742966E+00 -0.1271817E+00
122 0.498072 -1.734950 1.750159 0.4179544E-01 0.1682954E+00 0.6598123E-01 0.2061053E+01 0.4483680E-01 0.4250197E-01 -0.4293009E-01 -0.4281219E-03
123 -0.129054 -3.210382 3.249721 0.2414807E+00 0.8769093E+00 0.3124911E+01 0.7358613E+01 0.7377086E-02 0.4150197E+00 -0.6108121E+00 -0.1957924E+00
124 -0.590821 -2.771524 1.854868 0.1610162E+00 0.6692191E+00 0.1460911E+01 0.4907131E+01 0.5290494E-02 0.2483676E+00 -0.3294304E+00 -0.8106281E-01
125 0.799103 -2.997773 2.025953 0.1233637E+00 0.4828072E+00 0.7777483E+00 0.4363333E+01 0.3388222E-01 0.1682449E+00 -0.2157879E+00 -0.4754308E-01
126 -0.509496 1.751951 1.741298 0.3514775E-01 0.1476503E+00 0.4959280E-01 0.1760117E+01 0.2127711E-01 0.3543679E-01 -0.3396100E-01 0.1475786E-02
127 -0.552112 1.819965 -2.854721 0.1369090E+00 0.5811583E+00 0.1076388E+01 0.4312266E+01 0.1823686E-01 0.2012810E+00 -0.2572723E+00 -0.5599137E-01
132 0.479911 0.459666 -0.507245 0.1865975E+00 0.5106772E+00 0.1370502E+01 0.8221982E+01 0.5410837E-02 0.2600620E+00 -0.3924547E+00 -0.1323927E+00
134 0.521820 -2.781961 -1.805814 0.1137215E+00 0.4645863E+00 0.6810234E+00 0.3959291E+01 0.1615044E-01 0.1540741E+00 -0.1920016E+00 -0.3792749E-01
135 0.922400 1.964787 -3.076146 0.1117166E+00 0.4591101E+00 0.6757715E+00 0.3889488E+01 0.6098012E-02 0.1509226E+00 -0.1870677E+00 -0.3614512E-01
136 0.557287 1.723117 -1.774947 0.4188442E-01 0.1806751E+00 0.7722519E-01 0.1926647E+01 0.2228764E-01 0.4461658E-01 -0.4406437E-01 0.5522092E-03
137 0.624217 1.861170 2.897393 0.1342653E+00 0.5717126E+00 0.1039589E+01 0.4243344E+01 0.1888087E-01 0.1963676E+00 -0.2498071E+00 -0.5343949E-01
138 0.923702 2.988448 -2.033710 0.1115016E+00 0.4612644E+00 0.6723184E+00 0.3858912E+01 0.7654896E-02 0.1510432E+00 -0.1867702E+00 -0.3572707E-01
139 0.540374 -1.823252 -2.773440 0.1341436E+00 0.5635247E+00 0.9952627E+00 0.4298498E+01 0.9784118E-02 0.1948504E+00 -0.2488196E+00 -0.5396919E-01
140 0.806356 -2.013084 3.033625 0.1497078E+00 0.5932847E+00 0.1189449E+01 0.4902571E+01 0.3011822E-01 0.2200733E+00 -0.2918254E+00 -0.7175213E-01
141 0.619684 2.832753 1.845908 0.1116050E+00 0.4845571E+00 0.7107219E+00 0.3679097E+01 0.2102260E-01 0.1550400E+00 -0.1889408E+00 -0.3390076E-01
142 -0.548018 2.809435 -1.836854 0.1018947E+00 0.4414068E+00 0.5882175E+00 0.3470246E+01 0.5392115E-02 0.1373924E+00 -0.1644331E+00 -0.2704069E-01
143 1.683124 -1.733481 0.539715 0.5830735E-01 0.2356881E+00 0.1430593E+00 0.2563388E+01 0.1442252E-01 0.6445469E-01 -0.6998735E-01 -0.5532657E-02
144 1.745699 0.529507 -1.739197 0.4898183E-01 0.2006832E+00 0.9838448E-01 0.2251613E+01 0.1597837E-01 0.5227475E-01 -0.5437868E-01 -0.2103936E-02
146 1.923058 -2.990905 0.883317 0.1532874E+00 0.5986446E+00 0.1238382E+01 0.5053838E+01 0.4501674E-01 0.2258347E+00 -0.3020082E+00 -0.7617350E-01
147 1.750866 -2.766834 -0.522268 0.1594736E+00 0.6887290E+00 0.1466932E+01 0.4692233E+01 0.3136181E-01 0.2494414E+00 -0.3267005E+00 -0.7725912E-01
150 1.987633 -0.868778 3.043203 0.1160596E+00 0.4745327E+00 0.7277964E+00 0.4010042E+01 0.6448995E-02 0.1583761E+00 -0.1981190E+00 -0.3974294E-01
152 2.058673 2.994148 -0.845820 0.1530948E+00 0.5988682E+00 0.1240581E+01 0.5041377E+01 0.2644523E-01 0.2256080E+00 -0.3014990E+00 -0.7589099E-01
153 2.940347 -0.034548 0.035042 0.5913879E-02 0.2353501E-01 0.7992350E-03 0.5662647E+00 0.1714121E+01 0.4477795E-02 -0.3071838E-02 0.1405957E-02
154 1.734831 -0.525617 1.756312 0.3681566E-01 0.1561797E+00 0.5609975E-01 0.1797669E+01 0.3512972E-01 0.3772825E-01 -0.3641158E-01 0.1316667E-02
155 1.753073 1.734747 -0.529325 0.4323792E-01 0.1756715E+00 0.7219310E-01 0.2089392E+01 0.3387670E-01 0.4457218E-01 -0.4522650E-01 -0.6543185E-03
156 1.816584 -0.573389 -2.755325 0.1377275E+00 0.5758549E+00 0.1049398E+01 0.4395429E+01 0.1036584E-01 0.2014396E+00 -0.2589154E+00 -0.5747582E-01
158 1.859653 0.611820 2.895750 0.1355863E+00 0.5758035E+00 0.1060759E+01 0.4282511E+01 0.1913023E-01 0.1987125E+00 -0.2534740E+00 -0.5476157E-01
159 2.049328 0.826723 -3.043708 0.1609652E+00 0.6267483E+00 0.1377899E+01 0.5236888E+01 0.3902336E-01 0.2412168E+00 -0.3257465E+00 -0.8452974E-01
161 2.814989 1.808806 0.564096 0.1492901E+00 0.6201477E+00 0.1241046E+01 0.4668415E+01 0.1030242E-01 0.2239874E+00 -0.2929379E+00 -0.6895048E-01
162 3.023217 1.964393 -0.837142 0.1173743E+00 0.4568848E+00 0.6916434E+00 0.4243862E+01 0.1722055E-01 0.1569373E+00 -0.1996534E+00 -0.4271610E-01
163 2.718533 -1.808492 -0.511277 0.1560350E+00 0.6495343E+00 0.1363043E+01 0.4797862E+01 0.2469440E-01 0.2381047E+00 -0.3138258E+00 -0.7572114E-01
164 2.954600 -2.032919 0.861213 0.1743234E+00 0.6940147E+00 0.1669190E+01 0.5401371E+01 0.2286719E-01 0.2718621E+00 -0.3702205E+00 -0.9835839E-01
165 3.263472 3.196049 0.075844 0.2399527E+00 0.8725733E+00 0.3083511E+01 0.7317352E+01 0.4170648E-02 0.4114675E+00 -0.6047916E+00 -0.1933241E+00
166 3.010519 -0.894542 2.017280 0.9486371E-01 0.4036019E+00 0.4891523E+00 0.3368941E+01 0.5397918E-02 0.1239216E+00 -0.1469428E+00 -0.2302114E-01
167 3.238910 -0.125165 -3.171453 0.2418479E+00 0.8902741E+00 0.3166920E+01 0.7266524E+01 0.2412118E-02 0.4179289E+00 -0.6132893E+00 -0.1953604E+00
168 2.765413 -0.577040 -1.775958 0.1211795E+00 0.5040324E+00 0.7945413E+00 0.4056982E+01 0.1979003E-01 0.1692075E+00 -0.2124069E+00 -0.4319940E-01
169 3.279929 0.039667 3.265779 0.2189349E+00 0.8098903E+00 0.2562866E+01 0.6766726E+01 0.1745979E-02 0.3633278E+00 -0.5241830E+00 -0.1608552E+00
170 2.815403 0.571112 1.828962 0.1194537E+00 0.5147328E+00 0.8164338E+00 0.3878800E+01 0.2118209E-01 0.1689782E+00 -0.2092732E+00 -0.4029499E-01
171 3.023227 0.822216 -1.988909 0.1546129E+00 0.6051608E+00 0.1268058E+01 0.5071680E+01 0.5559244E-01 0.2287427E+00 -0.3061952E+00 -0.7745252E-01
172 3.141766 -3.252744 -0.051628 0.1612192E+00 0.6102001E+00 0.1379901E+01 0.5393060E+01 0.1184982E+00 0.2388186E+00 -0.3250872E+00 -0.8626857E-01
173 1.854202 2.822885 0.579312 0.1584117E+00 0.6481447E+00 0.1395786E+01 0.4930829E+01 0.1199366E-01 0.2411862E+00 -0.3203363E+00 -0.7915005E-01
174 4.325287 -3.944686 0.163680 0.3323890E+00 -0.1770443E+01 0.6333487E+01 -0.6207865E+01 0.5675299E-03 0.1628708E+00 -0.7683525E+00 -0.6054817E+00
175 -4.294188 3.730320 -0.787536 0.3329340E+00 -0.1773309E+01 0.6358638E+01 -0.6214777E+01 0.8355138E-03 0.1636452E+00 -0.7706178E+00 -0.6069726E+00
176 -3.057950 -0.863886 -2.052357 0.1256134E+00 0.5134472E+00 0.8568016E+00 0.4228410E+01 0.3877131E-02 0.1760356E+00 -0.2237094E+00 -0.4767379E-01
177 -2.817171 -0.543507 1.848006 0.1551973E+00 0.6503947E+00 0.1358047E+01 0.4748719E+01 0.8449882E-02 0.2370884E+00 -0.3115780E+00 -0.7448968E-01
179 -0.012140 3.239737 -3.283390 0.2183433E+00 0.8151915E+00 0.2565219E+01 0.6692475E+01 0.6876586E-02 0.3631839E+00 -0.5225700E+00 -0.1593861E+00
180 0.076646 -3.222622 -3.222848 0.2415848E+00 0.8897096E+00 0.3160038E+01 0.7257955E+01 0.3927746E-02 0.4173462E+00 -0.6122651E+00 -0.1949189E+00
181 0.464299 -0.488179 0.434694 0.1801315E+00 0.4741207E+00 0.1225041E+01 0.8350397E+01 0.9969594E-02 0.2439825E+00 -0.3694347E+00 -0.1254523E+00
182 -0.873587 -2.030977 -3.074083 0.1639856E+00 0.6371497E+00 0.1432382E+01 0.5313508E+01 0.4198709E-01 0.2472541E+00 -0.3352208E+00 -0.8796669E-01
183 0.060595 3.283323 3.276583 0.2201477E+00 0.8122911E+00 0.2589511E+01 0.6809130E+01 0.1924935E-02 0.3658400E+00 -0.5286072E+00 -0.1627672E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 122 1 13 2.441986 2.443461 31
2 113 1 24 1.923671 1.924102 27
3 124 1 26 1.888357 1.888660 26
4 140 1 33 1.925620 1.926220 26
5 125 1 39 2.000826 2.001200 25
6 123 1 41 1.741305 1.741311 24
7 89 2 14 2.372891 2.374718 28
8 139 2 21 1.957001 1.957455 25
9 134 2 28 2.026543 2.026870 25
10 182 2 36 1.889457 1.889894 23
11 105 2 37 1.895715 1.896234 26
12 180 2 42 1.740803 1.740807 20
13 136 3 15 2.431333 2.433250 29
14 127 3 23 1.947948 1.948147 27
15 142 3 25 2.058604 2.058772 26
16 135 3 34 2.033058 2.033379 27
17 138 3 40 2.036447 2.036788 27
18 179 3 43 1.780294 1.780301 22
19 126 4 16 2.507752 2.509721 29
20 137 4 22 1.954014 1.954204 26
21 141 4 27 2.022998 2.023207 25
22 109 4 35 2.012317 2.012725 27
23 116 4 38 2.071956 2.072165 28
24 183 4 44 1.777434 1.777437 23
25 143 5 13 2.297327 2.299069 27
26 163 5 18 1.899441 1.900003 28
27 147 5 28 1.888797 1.889438 28
28 164 5 29 1.866364 1.867043 27
29 146 5 39 1.917301 1.918082 27
30 172 5 45 1.896215 1.897616 23
31 155 6 15 2.424523 2.426094 31
32 161 6 20 1.917608 1.917941 28
33 173 6 27 1.894353 1.894607 23
34 162 6 31 2.022748 2.023293 27
35 152 6 40 1.918024 1.918575 27
36 165 6 46 1.743774 1.743783 24
37 62 7 16 2.319216 2.320735 27
38 73 7 19 1.870573 1.871107 25
39 101 7 25 1.863037 1.863474 25
40 74 7 32 1.974318 1.975051 25
41 102 7 38 1.880169 1.880877 25
42 63 7 47 1.896346 1.897478 26
43 99 8 14 2.435101 2.437070 30
44 77 8 17 2.013485 2.013751 25
45 96 8 26 2.037202 2.037414 26
46 76 8 30 1.964666 1.964996 26
47 97 8 37 2.049394 2.049745 27
48 70 8 48 1.781959 1.781969 24
49 85 9 14 2.438711 2.440593 28
50 66 9 19 2.064976 2.065117 25
51 90 9 23 1.977517 1.977693 27
52 176 9 30 1.990894 1.991262 23
53 84 9 36 2.045762 2.046076 26
54 65 9 49 1.780742 1.780750 25
55 69 10 16 2.460913 2.462382 29
56 177 10 17 1.901453 1.901757 23
57 87 10 24 1.966827 1.967239 25
58 72 10 32 1.942215 1.942620 25
59 95 10 35 1.923919 1.924507 28
60 64 10 50 1.739750 1.739756 22
61 154 11 13 2.486747 2.488687 30
62 170 11 20 1.997555 1.997659 23
63 158 11 22 1.950277 1.950455 28
64 166 11 29 2.093283 2.093526 29
65 150 11 33 2.020280 2.020604 27
66 169 11 51 1.779517 1.779519 23
67 144 12 15 2.374126 2.375875 28
68 168 12 18 1.998490 1.998929 23
69 156 12 21 1.947072 1.947515 29
70 171 12 31 1.912803 1.913386 23
71 159 12 34 1.896946 1.897415 26
72 167 12 52 1.740391 1.740396 21
73 181 13 53 1.713094 1.713123 21
74 118 14 53 1.693551 1.693561 24
75 132 15 53 1.696808 1.696815 21
76 120 16 53 1.709733 1.709759 24
77 153 18 20 3.220902 3.225260 35
78 115 21 23 3.311627 3.319827 35
79 174 45 55 0.979956 0.980201 19
80 175 47 54 0.979599 0.979833 19

Timing

Factor
Cpu 278517.89
System 478.46
Elapsed 280611.38


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