GENERAL INFO

Title: /AsTaW As01Ta04W08O40-0H-iso-204961
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114855
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO40Ta4W8
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: -7
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 1.48
System 0.08
Elapsed 2.32

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.71
System 0.07
Elapsed 3.16

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 1.59

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.10
Elapsed 3.88

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -395.9603 eV
Kinetic Energy 429.0838 eV
Coulomb (Steric+OrbInt) Energy -30.4234 eV
XC Energy -424.1040 eV
Solvation -57.4799 eV
Total Bonding Energy -478.8838 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000064379
Orthogonalized Fragments: 0.00053507276492
SCF: 0.00035134420526

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
-4.21211058 -12.11352246 -8.23468324 15.24104032

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.78459278 -3.99481802 -20.59360099 -4.81798275 -20.78510806 7.60257553

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.673756 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.766 41.999 232.009 323.774
Internal Energy (kcal.mol-1): 0.889 0.889 122.635 124.412
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 224.282 230.244
G (kJ.mol-1 // kcal.mol-1) -46086.1 // -11014.8

QTAIM

Geometry in the CP search

Atom x y z
W 0.120556 -2.547042 2.565640
W -0.104571 -2.554745 -2.552913
W 0.113678 2.585504 -2.547860
W 2.564682 -2.553438 0.127860
W -2.545594 -2.542260 -0.102180
W -2.549114 -0.082378 -2.552588
W -2.570569 0.151082 2.580338
W 2.564433 0.130386 -2.560519
Ta -0.073732 2.638005 2.597162
Ta 2.608778 2.602476 -0.051947
Ta -2.590711 2.608685 0.146093
Ta 2.591976 -0.044333 2.603370
O 0.986005 -0.974640 0.984289
O -0.982330 -0.973470 -0.980514
O 0.978856 0.994368 -0.966832
O -0.985917 0.990772 0.994805
O -2.997895 -1.166736 1.130128
O 2.991718 -1.182084 -1.176952
O -3.042419 1.117427 -1.207209
O 3.157806 1.194980 1.191749
O 1.133599 -1.169774 -3.007688
O 1.183480 1.185579 3.113142
O -1.138830 1.110345 -3.035376
O -1.167838 -1.191471 2.982761
O -1.172766 3.036337 -1.243698
O -1.141516 -3.018474 1.110682
O 1.217223 3.154991 1.203159
O 1.122583 -3.007715 -1.148097
O 3.442984 -1.598531 1.481960
O -3.409844 -1.542387 -1.539966
O 3.450414 1.471432 -1.594791
O -3.501263 1.447517 1.549365
O 1.494341 -1.610681 3.439493
O 1.490451 1.459855 -3.451012
O -1.583460 1.462229 3.474372
O -1.512129 -1.546438 -3.420293
O -1.518710 -3.430540 -1.524029
O -1.577984 3.483893 1.556331
O 1.485404 -3.455103 1.477405
O 1.509921 3.434840 -1.619260
O -0.250287 -3.799088 3.721215
O 0.225338 -3.774734 -3.754275
O -0.215071 3.721130 -3.830422
O 0.178109 3.848841 3.886492
O 3.726862 -3.797231 -0.248763
O 3.869047 3.852163 0.139150
O -3.867655 3.800360 -0.213765
O -3.755049 -3.757258 0.216100
O -3.743205 0.194977 -3.794689
O -3.773787 -0.282222 3.766696
O 3.837275 0.163063 3.867721
O 3.731378 -0.252961 -3.797329
As -0.004751 0.013895 0.015595

Total CPs

Type CP Number
3,-3 53
3,+1 38
3,+3 11
3,-1 78

CP type: (3,-3) Atom

CP # x y z rho
1 0.120556 -2.547042 2.565640 0.4361414E+07
2 -0.104571 -2.554745 -2.552913 0.4361414E+07
3 0.113678 2.585504 -2.547860 0.4361414E+07
4 2.564682 -2.553438 0.127860 0.4361414E+07
5 -2.545594 -2.542260 -0.102180 0.4361414E+07
6 -2.549114 -0.082378 -2.552588 0.4361414E+07
7 -2.570569 0.151082 2.580338 0.4361414E+07
8 2.564433 0.130386 -2.560519 0.4361414E+07
9 -0.073732 2.638005 2.597162 0.3882646E+07
10 2.608778 2.602476 -0.051947 0.3882646E+07
11 -2.590711 2.608685 0.146093 0.3882646E+07
12 2.591976 -0.044333 2.603370 0.3882646E+07
13 0.986005 -0.974640 0.984289 0.3190186E+03
14 -0.982330 -0.973470 -0.980514 0.3190134E+03
15 0.978856 0.994368 -0.966832 0.3190263E+03
16 -0.985917 0.990772 0.994805 0.3190214E+03
17 -2.997895 -1.166736 1.130128 0.3188737E+03
18 2.991718 -1.182084 -1.176952 0.3188481E+03
19 -3.042419 1.117427 -1.207209 0.3188896E+03
20 3.157806 1.194980 1.191749 0.3188116E+03
21 1.133599 -1.169774 -3.007688 0.3188703E+03
22 1.183480 1.185579 3.113142 0.3188155E+03
23 -1.138830 1.110345 -3.035376 0.3188669E+03
24 -1.167838 -1.191471 2.982761 0.3188537E+03
25 -1.172766 3.036337 -1.243698 0.3188516E+03
26 -1.141516 -3.018474 1.110682 0.3188716E+03
27 1.217223 3.154991 1.203159 0.3188072E+03
28 1.122583 -3.007715 -1.148097 0.3188710E+03
29 3.442984 -1.598531 1.481960 0.3189549E+03
30 -3.409844 -1.542387 -1.539966 0.3189398E+03
31 3.450414 1.471432 -1.594791 0.3189506E+03
32 -3.501263 1.447517 1.549365 0.3189173E+03
33 1.494341 -1.610681 3.439493 0.3189489E+03
34 1.490451 1.459855 -3.451012 0.3189342E+03
35 -1.583460 1.462229 3.474372 0.3189526E+03
36 -1.512129 -1.546438 -3.420293 0.3189463E+03
37 -1.518710 -3.430540 -1.524029 0.3189423E+03
38 -1.577984 3.483893 1.556331 0.3188735E+03
39 1.485404 -3.455103 1.477405 0.3189311E+03
40 1.509921 3.434840 -1.619260 0.3189427E+03
41 -0.250287 -3.799088 3.721215 0.3192888E+03
42 0.225338 -3.774734 -3.754275 0.3192882E+03
43 -0.215071 3.721130 -3.830422 0.3192843E+03
44 0.178109 3.848841 3.886492 0.3191289E+03
45 3.726862 -3.797231 -0.248763 0.3192900E+03
46 3.869047 3.852163 0.139150 0.3191370E+03
47 -3.867655 3.800360 -0.213765 0.3191471E+03
48 -3.755049 -3.757258 0.216100 0.3192898E+03
49 -3.743205 0.194977 -3.794689 0.3192814E+03
50 -3.773787 -0.282222 3.766696 0.3192840E+03
51 3.837275 0.163063 3.867721 0.3191319E+03
52 3.731378 -0.252961 -3.797329 0.3192908E+03
53 -0.004751 0.013895 0.015595 0.4276083E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -0.579621 1.690342 -0.537870 0.8132035E-02 0.3084492E-01 0.7741657E-03 0.7346742E+00 -0.1468249E+01 0.6085028E-02 -0.4458825E-02 0.1626203E-02
56 -0.521096 -1.661686 0.528874 0.8894744E-02 0.3459121E-01 0.9603052E-03 0.7606821E+00 -0.1452196E+01 0.6861573E-02 -0.5075343E-02 0.1786229E-02
60 -1.978996 -1.992986 -1.989238 0.1260743E-01 0.5982573E-01 0.1833445E-02 0.7866281E+00 -0.1023302E+01 0.1193181E-01 -0.8907194E-02 0.3024619E-02
63 -1.748273 -1.768749 1.726154 0.1245641E-01 0.6238412E-01 0.2592829E-02 0.7393674E+00 -0.1255512E+01 0.1231922E-01 -0.9042409E-02 0.3276811E-02
64 -1.769398 1.747449 -1.782090 0.1181803E-01 0.5775844E-01 0.2234865E-02 0.7315422E+00 -0.1265634E+01 0.1138694E-01 -0.8334264E-02 0.3052672E-02
65 -2.174850 -1.187300 -1.284118 0.2886364E-01 0.1175582E+00 0.2015165E-01 0.1592008E+01 -0.7557871E+01 0.2739110E-01 -0.2539265E-01 0.1998448E-02
68 0.522484 -1.661250 -0.519466 0.8788231E-02 0.3437086E-01 0.9430380E-03 0.7503406E+00 -0.1446431E+01 0.6803055E-02 -0.5013393E-02 0.1789661E-02
70 -1.685108 0.561510 -0.520586 0.8425326E-02 0.3215767E-01 0.8437507E-03 0.7475493E+00 -0.1471731E+01 0.6361254E-02 -0.4683092E-02 0.1678162E-02
71 1.661494 -0.533039 -0.543340 0.8552559E-02 0.3324048E-01 0.8867497E-03 0.7414913E+00 -0.1452284E+01 0.6567060E-02 -0.4824000E-02 0.1743060E-02
72 -2.953072 0.196066 0.179267 0.5342577E-02 0.2157565E-01 0.4732250E-03 0.5214755E+00 -0.1957884E+01 0.4064740E-02 -0.2735568E-02 0.1329172E-02
75 2.195653 1.469594 -1.000193 0.2471452E-01 0.9427805E-01 0.1011836E-01 0.1532696E+01 -0.2148114E+01 0.2173382E-01 -0.1989814E-01 0.1835686E-02
81 0.554192 0.564045 1.712024 0.7919936E-02 0.2915653E-01 0.6896105E-03 0.7437268E+00 -0.1464826E+01 0.5762942E-02 -0.4236752E-02 0.1526190E-02
84 -1.216739 -2.178089 -1.245208 0.2830712E-01 0.1144485E+00 0.1898976E-01 0.1583055E+01 -0.6886919E+01 0.2662384E-01 -0.2463556E-01 0.1988280E-02
86 -0.184331 -0.209118 -2.940691 0.5885494E-02 0.2441069E-01 0.6681151E-03 0.5415908E+00 -0.2715982E+01 0.4619308E-02 -0.3135942E-02 0.1483366E-02
87 -0.518406 0.535455 -1.670213 0.8750286E-02 0.3403255E-01 0.9246074E-03 0.7523542E+00 -0.1446293E+01 0.6738948E-02 -0.4969757E-02 0.1769191E-02
88 -2.211955 1.407291 1.068438 0.2544677E-01 0.9743347E-01 0.1163835E-01 0.1557015E+01 -0.2549629E+01 0.2255997E-01 -0.2076157E-01 0.1798398E-02
89 -1.661078 -0.521964 0.542428 0.8942259E-02 0.3473018E-01 0.9834748E-03 0.7643955E+00 -0.1470934E+01 0.6894514E-02 -0.5106482E-02 0.1788032E-02
90 -1.283134 -1.180606 -2.178171 0.2848356E-01 0.1156138E+00 0.1935926E-01 0.1583412E+01 -0.6859852E+01 0.2689665E-01 -0.2488985E-01 0.2006807E-02
93 -0.144692 0.141118 2.959301 0.4891444E-02 0.1930047E-01 0.4191548E-03 0.5032385E+00 -0.2859107E+01 0.3621442E-02 -0.2417767E-02 0.1203675E-02
100 -1.000123 1.485735 2.208471 0.2437706E-01 0.9324289E-01 0.9574331E-02 0.1514606E+01 -0.2034805E+01 0.2142491E-01 -0.1953910E-01 0.1885813E-02
102 -0.208317 -2.934850 -0.217444 0.6090754E-02 0.2542837E-01 0.7013005E-03 0.5504861E+00 -0.2354695E+01 0.4821310E-02 -0.3285528E-02 0.1535782E-02
105 1.728241 0.567361 0.568901 0.7526949E-02 0.2754237E-01 0.5984531E-03 0.7232861E+00 -0.1432680E+01 0.5420438E-02 -0.3955282E-02 0.1465155E-02
107 -1.058182 2.204296 1.441983 0.2498313E-01 0.9324607E-01 0.1137111E-01 0.1577832E+01 -0.3141829E+01 0.2167129E-01 -0.2003106E-01 0.1640228E-02
108 1.817469 1.814048 1.800975 0.1082569E-01 0.4744092E-01 0.1507466E-02 0.7695195E+00 -0.1253191E+01 0.9427933E-02 -0.6995636E-02 0.2432297E-02
109 -0.081644 2.990611 0.075672 0.4406057E-02 0.1680045E-01 0.3356285E-03 0.4857086E+00 -0.4373616E+01 0.3140080E-02 -0.2080048E-02 0.1060032E-02
110 0.195428 0.170790 -2.964430 0.5810301E-02 0.2412663E-01 0.6104371E-03 0.5363492E+00 -0.2101599E+01 0.4560284E-02 -0.3088910E-02 0.1471373E-02
114 -0.549551 -0.541147 1.658964 0.8807817E-02 0.3413617E-01 0.9567830E-03 0.7583079E+00 -0.1479279E+01 0.6767933E-02 -0.5001824E-02 0.1766109E-02
116 0.559943 1.736198 0.583810 0.7457082E-02 0.2718267E-01 0.5883390E-03 0.7215546E+00 -0.1443018E+01 0.5347687E-02 -0.3899705E-02 0.1447982E-02
120 0.206360 -2.953535 0.198509 0.6012019E-02 0.2512945E-01 0.6452276E-03 0.5450848E+00 -0.1972318E+01 0.4758979E-02 -0.3235595E-02 0.1523384E-02
126 0.536994 -0.518956 -1.662342 0.8599546E-02 0.3347595E-01 0.8965889E-03 0.7430296E+00 -0.1448772E+01 0.6615726E-02 -0.4862465E-02 0.1753262E-02
130 1.734280 -1.764073 -1.755445 0.1248379E-01 0.6267056E-01 0.2609822E-02 0.7386869E+00 -0.1249331E+01 0.1237401E-01 -0.9080374E-02 0.3293633E-02
135 2.194027 -0.995435 1.477664 0.2498853E-01 0.9552993E-01 0.1022954E-01 0.1540665E+01 -0.2086679E+01 0.2205414E-01 -0.2022579E-01 0.1828344E-02
142 1.158934 1.278279 -2.181757 0.2766850E-01 0.1115675E+00 0.1781255E-01 0.1563332E+01 -0.6037115E+01 0.2586197E-01 -0.2383205E-01 0.2029915E-02
144 1.205568 -2.187450 1.234299 0.2805609E-01 0.1134218E+00 0.1853847E-01 0.1573844E+01 -0.6547243E+01 0.2634149E-01 -0.2432751E-01 0.2013974E-02
146 1.482592 2.195451 -1.000431 0.2503391E-01 0.9581959E-01 0.1040267E-01 0.1540659E+01 -0.2128725E+01 0.2212099E-01 -0.2028708E-01 0.1833909E-02
148 1.476142 -1.001940 2.193440 0.2501947E-01 0.9572920E-01 0.1031891E-01 0.1540632E+01 -0.2105800E+01 0.2210001E-01 -0.2026772E-01 0.1832288E-02
152 2.977534 -0.091389 0.098185 0.4815157E-02 0.1879476E-01 0.4339907E-03 0.5034162E+00 -0.6806174E+01 0.3526693E-02 -0.2354695E-02 0.1171997E-02
154 2.979241 0.090031 -0.084408 0.4816241E-02 0.1878283E-01 0.4364320E-03 0.5039248E+00 -0.7767294E+01 0.3524853E-02 -0.2353997E-02 0.1170855E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -2.326044 0.039128 0.013118 0.4643962E-02 0.1884237E-01 0.1654038E-03 0.4727433E+00 -0.3919968E+00 0.3511545E-02 -0.2312498E-02 0.1199047E-02
58 -1.961407 -1.974890 -1.971503 0.1260704E-01 0.5969990E-01 0.1742875E-02 0.7882451E+00 -0.9749093E+00 0.1191074E-01 -0.8896505E-02 0.3014235E-02
77 0.004966 0.023627 2.370881 0.4299039E-02 0.1713576E-01 0.1411446E-03 0.4570834E+00 -0.2959791E+00 0.3182313E-02 -0.2080686E-02 0.1101627E-02
92 -1.109143 -1.111518 1.109390 0.5278140E-02 0.2060784E-01 0.1542542E-03 0.5350349E+00 -0.1201752E+00 0.3894054E-02 -0.2636147E-02 0.1257907E-02
99 -1.127510 1.138105 -1.099648 0.5013522E-02 0.1910724E-01 0.1329383E-03 0.5296475E+00 -0.1430537E+00 0.3606210E-02 -0.2435611E-02 0.1170599E-02
104 2.376675 0.026220 0.019988 0.4165851E-02 0.1651489E-01 0.1279433E-03 0.4500322E+00 -0.2452313E+00 0.3062159E-02 -0.1995594E-02 0.1066565E-02
117 -0.007794 2.424616 0.029652 0.3925268E-02 0.1533511E-01 0.1136352E-03 0.4389096E+00 -0.2132324E+00 0.2836299E-02 -0.1838820E-02 0.9974790E-03
127 0.025942 0.009033 -2.286541 0.4803805E-02 0.1971511E-01 0.1713979E-03 0.4780312E+00 -0.3476063E+00 0.3678536E-02 -0.2428295E-02 0.1250241E-02
128 1.103181 -1.100120 -1.106510 0.5128016E-02 0.2005867E-01 0.1462314E-03 0.5238738E+00 -0.5514270E-01 0.3780954E-02 -0.2547240E-02 0.1233714E-02
129 0.010466 -2.271160 0.004481 0.4959380E-02 0.2037030E-01 0.1811835E-03 0.4878970E+00 -0.3415898E+00 0.3809158E-02 -0.2525742E-02 0.1283416E-02
136 1.150400 1.163045 1.130200 0.4673547E-02 0.1638024E-01 0.9904845E-04 0.5495880E+00 -0.1257496E+00 0.3105140E-02 -0.2115219E-02 0.9899208E-03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
57 -1.728107 -1.721952 -0.531966 0.4818806E-01 0.1958227E+00 0.9375854E-01 0.2245515E+01 0.1124886E-01 0.5095890E-01 -0.5296212E-01 -0.2003223E-02
59 -2.986999 -1.999713 -0.866584 0.1397620E+00 0.5491459E+00 0.1021259E+01 0.4723249E+01 0.4408873E-01 0.1995974E+00 -0.2619082E+00 -0.6231088E-01
61 -2.043376 3.062250 0.895549 0.1414921E+00 0.5697410E+00 0.1095509E+01 0.4646821E+01 0.2013099E-01 0.2052687E+00 -0.2681021E+00 -0.6283344E-01
62 -3.277538 3.249742 -0.046492 0.2165953E+00 0.8094793E+00 0.2524289E+01 0.6650013E+01 0.4514596E-02 0.3592069E+00 -0.5160440E+00 -0.1568371E+00
66 -2.987599 -0.857779 -2.005096 0.1326167E+00 0.5173618E+00 0.9066524E+00 0.4593557E+01 0.3172726E-01 0.1852491E+00 -0.2411577E+00 -0.5590864E-01
67 -1.747580 1.759221 0.554979 0.4181960E-01 0.1798680E+00 0.7661586E-01 0.1930304E+01 0.2380739E-01 0.4444466E-01 -0.4392232E-01 0.5223374E-03
69 -2.780513 -0.547142 1.809362 0.1187828E+00 0.4966147E+00 0.7613287E+00 0.3982747E+01 0.1125323E-01 0.1651813E+00 -0.2062088E+00 -0.4102757E-01
73 -1.741460 0.557731 1.749623 0.4666953E-01 0.1898396E+00 0.8695739E-01 0.2195914E+01 0.1782551E-01 0.4900959E-01 -0.5055926E-01 -0.1549675E-02
74 -3.194376 0.066591 -3.223823 0.2389480E+00 0.8759757E+00 0.3074375E+01 0.7238139E+01 0.2346866E-02 0.4101807E+00 -0.6013675E+00 -0.1911868E+00
76 -3.220782 -0.082395 3.221377 0.2393878E+00 0.8785194E+00 0.3089738E+01 0.7239331E+01 0.1432584E-02 0.4114154E+00 -0.6032010E+00 -0.1917856E+00
78 -2.799855 0.558693 -1.828582 0.1692320E+00 0.6981870E+00 0.1621196E+01 0.5110287E+01 0.1097846E-01 0.2650285E+00 -0.3555103E+00 -0.9048176E-01
79 -0.030742 -2.940659 -0.039564 0.6156499E-02 0.2462946E-01 0.8791896E-03 0.5786039E+00 0.1746838E+01 0.4698689E-02 -0.3240013E-02 0.1458676E-02
80 -2.819139 1.818663 -0.568658 0.1006135E+00 0.4407888E+00 0.5743115E+00 0.3402591E+01 0.2645494E-01 0.1359575E+00 -0.1617178E+00 -0.2576027E-01
82 -3.052018 0.842301 2.018572 0.1598736E+00 0.6199113E+00 0.1354437E+01 0.5234935E+01 0.3524195E-01 0.2385350E+00 -0.3220922E+00 -0.8355721E-01
83 -1.988984 -2.996156 -0.857042 0.1352335E+00 0.5315003E+00 0.9514097E+00 0.4619380E+01 0.3589813E-01 0.1908834E+00 -0.2488918E+00 -0.5800837E-01
85 -1.793322 -2.779877 0.544625 0.1495371E+00 0.6218099E+00 0.1250385E+01 0.4668783E+01 0.1209733E-01 0.2245973E+00 -0.2937421E+00 -0.6914481E-01
91 -1.988569 -0.858385 -2.994296 0.1264037E+00 0.5001661E+00 0.8246410E+00 0.4386299E+01 0.2873808E-01 0.1747726E+00 -0.2245037E+00 -0.4973108E-01
94 -1.730047 -0.519429 -1.731307 0.4709401E-01 0.1909095E+00 0.8860612E-01 0.2216809E+01 0.1102481E-01 0.4945201E-01 -0.5117663E-01 -0.1724624E-02
95 -1.824227 -0.561686 2.777101 0.1253997E+00 0.5269458E+00 0.8621714E+00 0.4108420E+01 0.9407508E-02 0.1780291E+00 -0.2243217E+00 -0.4629263E-01
96 -0.534401 -1.728653 -1.730801 0.4650843E-01 0.1889794E+00 0.8606413E-01 0.2193233E+01 0.1247801E-01 0.4876640E-01 -0.5028794E-01 -0.1521546E-02
97 -1.793431 0.554374 -2.793925 0.1520058E+00 0.6300096E+00 0.1291245E+01 0.4735502E+01 0.1420354E-01 0.2293104E+00 -0.3011185E+00 -0.7180803E-01
98 -2.770445 -1.804896 0.556210 0.1547409E+00 0.6478120E+00 0.1353453E+01 0.4744305E+01 0.1694270E-01 0.2360277E+00 -0.3101025E+00 -0.7407473E-01
101 -2.031790 0.852580 3.044016 0.1729600E+00 0.6728422E+00 0.1609657E+01 0.5498904E+01 0.4821163E-01 0.2663026E+00 -0.3643947E+00 -0.9809209E-01
103 0.855746 -2.036229 3.017493 0.1690382E+00 0.6601203E+00 0.1536393E+01 0.5394672E+01 0.4527035E-01 0.2584006E+00 -0.3517711E+00 -0.9337049E-01
106 -0.853666 -2.007114 -2.997152 0.1458011E+00 0.5716844E+00 0.1119788E+01 0.4868461E+01 0.4150553E-01 0.2112484E+00 -0.2795757E+00 -0.6832727E-01
111 -1.838599 2.823380 -0.588735 0.1091126E+00 0.4742483E+00 0.6811760E+00 0.3620197E+01 0.2110255E-01 0.1505777E+00 -0.1825934E+00 -0.3201565E-01
112 -0.869989 3.072625 2.038422 0.1179229E+00 0.4810436E+00 0.7486283E+00 0.4062180E+01 0.8914927E-02 0.1615942E+00 -0.2029274E+00 -0.4133327E-01
113 -0.567011 -1.821660 2.770923 0.1487606E+00 0.6219067E+00 0.1243086E+01 0.4627730E+01 0.1385346E-01 0.2235685E+00 -0.2916602E+00 -0.6809179E-01
115 -0.031984 -0.057513 -2.948718 0.5923001E-02 0.2370933E-01 0.7988704E-03 0.5635471E+00 0.2224999E+01 0.4508277E-02 -0.3089221E-02 0.1419056E-02
118 -0.479084 0.483397 0.487763 0.1869451E+00 0.5104046E+00 0.1368822E+01 0.8251927E+01 0.4246714E-02 0.2605600E+00 -0.3935188E+00 -0.1329588E+00
119 -0.855662 -3.002580 -1.994865 0.1387024E+00 0.5447538E+00 0.1005320E+01 0.4701318E+01 0.3829228E-01 0.1975032E+00 -0.2588179E+00 -0.6131472E-01
121 -0.548936 -2.781120 1.789971 0.1258146E+00 0.5279963E+00 0.8656795E+00 0.4122879E+01 0.8073009E-02 0.1787021E+00 -0.2254051E+00 -0.4670300E-01
122 -0.549814 1.799727 -2.790511 0.1219376E+00 0.5084738E+00 0.8029620E+00 0.4063568E+01 0.1009222E-01 0.1708381E+00 -0.2145577E+00 -0.4371960E-01
123 -0.515392 1.776589 1.755889 0.3790338E-01 0.1615099E+00 0.6032719E-01 0.1824781E+01 0.2458617E-01 0.3919832E-01 -0.3801917E-01 0.1179148E-02
124 -0.867629 2.012365 3.045017 0.9305344E-01 0.3864995E+00 0.4578790E+00 0.3406839E+01 0.1427603E-01 0.1192808E+00 -0.1419367E+00 -0.2265594E-01
125 -0.573920 2.811899 -1.847968 0.1612317E+00 0.6672168E+00 0.1464139E+01 0.4932836E+01 0.1174919E-01 0.2483391E+00 -0.3298740E+00 -0.8153490E-01
131 0.549528 -2.779864 -1.800553 0.1478865E+00 0.6177648E+00 0.1226272E+01 0.4613220E+01 0.1238466E-01 0.2217060E+00 -0.2889708E+00 -0.6726480E-01
132 0.072928 -3.214052 -3.202119 0.2398383E+00 0.8785240E+00 0.3098101E+01 0.7262016E+01 0.1551321E-02 0.4122480E+00 -0.6048649E+00 -0.1926170E+00
133 0.471600 -0.463847 0.481421 0.1844019E+00 0.4988321E+00 0.1320799E+01 0.8252797E+01 0.3998565E-02 0.2546704E+00 -0.3846327E+00 -0.1299623E+00
134 0.468445 0.485511 -0.458945 0.1848786E+00 0.4997820E+00 0.1327152E+01 0.8272629E+01 0.3983052E-02 0.2555683E+00 -0.3861910E+00 -0.1306228E+00
137 -0.079039 -3.223743 3.190047 0.2398382E+00 0.8797649E+00 0.3101306E+01 0.7251768E+01 0.2647857E-02 0.4124546E+00 -0.6049680E+00 -0.1925134E+00
138 0.535030 1.752442 -1.722436 0.4567370E-01 0.1844589E+00 0.8190118E-01 0.2180171E+01 0.1989280E-01 0.4749949E-01 -0.4888424E-01 -0.1384756E-02
139 0.592520 1.864476 2.861810 0.1230007E+00 0.5245822E+00 0.8599024E+00 0.3996187E+01 0.2648777E-01 0.1747774E+00 -0.2184093E+00 -0.4363185E-01
140 0.541901 -1.725161 1.737587 0.4703356E-01 0.1907920E+00 0.8823899E-01 0.2213431E+01 0.1793343E-01 0.4939471E-01 -0.5109142E-01 -0.1696707E-02
141 1.802020 -0.559525 -2.781278 0.1252082E+00 0.5272539E+00 0.8598927E+00 0.4095574E+01 0.8268851E-02 0.1778510E+00 -0.2238885E+00 -0.4603749E-01
143 0.844138 -3.011406 1.975852 0.1345628E+00 0.5254334E+00 0.9367362E+00 0.4634157E+01 0.3454370E-01 0.1890281E+00 -0.2466978E+00 -0.5766974E-01
145 0.841851 1.976925 -3.008465 0.1256590E+00 0.4940426E+00 0.8105995E+00 0.4397152E+01 0.2635318E-01 0.1728563E+00 -0.2222019E+00 -0.4934564E-01
147 1.737734 -1.727869 0.544215 0.4699790E-01 0.1911848E+00 0.8838617E-01 0.2206094E+01 0.1976823E-01 0.4943794E-01 -0.5107969E-01 -0.1641749E-02
149 1.865959 2.886131 0.615379 0.1346576E+00 0.5697623E+00 0.1036193E+01 0.4278625E+01 0.1729457E-01 0.1965354E+00 -0.2506301E+00 -0.5409478E-01
150 0.861130 3.023994 -2.041844 0.1684570E+00 0.6544553E+00 0.1520212E+01 0.5410222E+01 0.4130711E-01 0.2566071E+00 -0.3496003E+00 -0.9299324E-01
151 1.750430 -0.494858 1.754751 0.3887306E-01 0.1654853E+00 0.6413172E-01 0.1857526E+01 0.9496431E-02 0.4038894E-01 -0.3940655E-01 0.9823892E-03
153 1.734759 0.550286 -1.727551 0.4523508E-01 0.1827779E+00 0.7993672E-01 0.2165119E+01 0.1730782E-01 0.4695197E-01 -0.4820948E-01 -0.1257505E-02
155 1.979145 -3.015303 0.844459 0.1409998E+00 0.5494820E+00 0.1036666E+01 0.4790240E+01 0.3918274E-01 0.2012533E+00 -0.2651361E+00 -0.6388278E-01
156 1.795697 -2.778261 -0.549326 0.1272424E+00 0.5349345E+00 0.8889341E+00 0.4146666E+01 0.8058195E-02 0.1815805E+00 -0.2294274E+00 -0.4784690E-01
157 1.754574 1.759603 -0.493621 0.3862776E-01 0.1639449E+00 0.6297040E-01 0.1855300E+01 0.9326592E-02 0.3999779E-01 -0.3900934E-01 0.9884482E-03
158 2.022078 3.027628 -0.876762 0.9745881E-01 0.4056733E+00 0.5067696E+00 0.3505946E+01 0.9209285E-02 0.1268734E+00 -0.1523285E+00 -0.2545509E-01
159 1.980894 0.837653 -3.017555 0.1490570E+00 0.5805983E+00 0.1170366E+01 0.4973456E+01 0.4319757E-01 0.2170822E+00 -0.2890149E+00 -0.7193264E-01
160 1.839225 0.609921 2.864769 0.1403732E+00 0.5907539E+00 0.1127474E+01 0.4422625E+01 0.1653987E-01 0.2073208E+00 -0.2669531E+00 -0.5963231E-01
161 3.192682 -3.225658 -0.074882 0.2400033E+00 0.8804332E+00 0.3106376E+01 0.7254577E+01 0.3525904E-02 0.4128710E+00 -0.6056336E+00 -0.1927627E+00
162 3.038450 1.999607 -0.864385 0.9675080E-01 0.4031874E+00 0.4999323E+00 0.3484955E+01 0.1135222E-01 0.1257433E+00 -0.1506898E+00 -0.2494646E-01
163 2.890496 1.851175 0.608915 0.1336566E+00 0.5640332E+00 0.1018526E+01 0.4268669E+01 0.1927780E-01 0.1943252E+00 -0.2476420E+00 -0.5331685E-01
164 2.774771 -1.821130 -0.567132 0.1397813E+00 0.5841615E+00 0.1086234E+01 0.4441150E+01 0.1223088E-01 0.2054581E+00 -0.2648758E+00 -0.5941774E-01
165 3.019332 -2.032346 0.852315 0.1702656E+00 0.6657142E+00 0.1561732E+01 0.5414232E+01 0.4607977E-01 0.2611328E+00 -0.3558371E+00 -0.9470427E-01
166 3.026883 -0.862273 2.005814 0.9520148E-01 0.3963634E+00 0.4815003E+00 0.3450848E+01 0.1366630E-01 0.1230518E+00 -0.1470128E+00 -0.2396096E-01
167 2.774415 -0.567976 -1.822477 0.1349054E+00 0.5648443E+00 0.1006928E+01 0.4329126E+01 0.1089659E-01 0.1960275E+00 -0.2508439E+00 -0.5481640E-01
168 3.286730 3.274719 0.050230 0.2157062E+00 0.8012954E+00 0.2490939E+01 0.6672035E+01 0.1232746E-02 0.3563105E+00 -0.5122972E+00 -0.1559867E+00
169 3.023422 0.847433 -2.033311 0.1702310E+00 0.6659168E+00 0.1562728E+01 0.5410750E+01 0.4487188E-01 0.2611157E+00 -0.3557522E+00 -0.9463648E-01
170 3.261673 0.066650 3.283484 0.2147726E+00 0.7987030E+00 0.2469340E+01 0.6645475E+01 0.1387125E-02 0.3542739E+00 -0.5088720E+00 -0.1545981E+00
171 -3.057745 1.986454 0.886677 0.1108950E+00 0.4554978E+00 0.6636279E+00 0.3872398E+01 0.6649351E-02 0.1494108E+00 -0.1849472E+00 -0.3553637E-01
172 -3.199156 -3.198852 0.068923 0.2398470E+00 0.8808944E+00 0.3104834E+01 0.7242911E+01 0.1461421E-02 0.4126590E+00 -0.6050945E+00 -0.1924354E+00
173 -0.475235 -0.461572 -0.463571 0.1813070E+00 0.4853103E+00 0.1262254E+01 0.8246787E+01 0.6336077E-03 0.2476455E+00 -0.3739634E+00 -0.1263179E+00
174 0.555931 -1.812789 -2.779043 0.1504577E+00 0.6279942E+00 0.1273154E+01 0.4670339E+01 0.1394361E-01 0.2268718E+00 -0.2967450E+00 -0.6987324E-01
175 -0.063161 3.199129 -3.241145 0.2394890E+00 0.8765264E+00 0.3085880E+01 0.7260906E+01 0.2051600E-02 0.4112701E+00 -0.6034085E+00 -0.1921385E+00
176 0.611379 2.902589 1.853993 0.1294924E+00 0.5452175E+00 0.9511667E+00 0.4189064E+01 0.2477562E-01 0.1860342E+00 -0.2357641E+00 -0.4972984E-01
177 0.061048 3.289291 3.290653 0.2148582E+00 0.7975393E+00 0.2469200E+01 0.6659591E+01 0.3427185E-02 0.3542268E+00 -0.5090687E+00 -0.1548420E+00
178 2.006633 -0.869088 3.030337 0.9742243E-01 0.4055107E+00 0.5071156E+00 0.3505170E+01 0.9431518E-02 0.1268094E+00 -0.1522412E+00 -0.2543178E-01
179 3.195112 -0.076056 -3.229006 0.2402292E+00 0.8790453E+00 0.3107063E+01 0.7277436E+01 0.2603508E-02 0.4130573E+00 -0.6063534E+00 -0.1932960E+00
180 2.882885 0.613687 1.850012 0.1318814E+00 0.5574821E+00 0.9917934E+00 0.4223652E+01 0.2041779E-01 0.1910225E+00 -0.2426744E+00 -0.5165194E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 140 1 13 2.392096 2.393918 28
2 113 1 24 1.916121 1.916564 28
3 121 1 26 1.982921 1.983323 26
4 103 1 33 1.878211 1.878648 29
5 143 1 39 1.967649 1.968267 26
6 137 1 41 1.743702 1.743709 23
7 96 2 14 2.396524 2.398274 30
8 174 2 21 1.912598 1.913020 25
9 131 2 28 1.919530 1.919960 26
10 106 2 36 1.936557 1.937140 28
11 119 2 37 1.955865 1.956456 27
12 132 2 42 1.743699 1.743707 22
13 138 3 15 2.404142 2.406030 28
14 122 3 23 1.995631 1.996051 26
15 125 3 25 1.886539 1.886840 26
16 145 3 34 1.994560 1.995195 26
17 150 3 40 1.879671 1.880100 26
18 175 3 43 1.744330 1.744338 23
19 123 4 16 2.472450 2.474422 29
20 139 4 22 1.989060 1.989228 25
21 176 4 27 1.969031 1.969210 24
22 124 4 35 2.105048 2.105385 27
23 112 4 38 2.015348 2.015712 29
24 177 4 44 1.786594 1.786595 23
25 147 5 13 2.391295 2.393202 28
26 164 5 18 1.940491 1.940932 27
27 156 5 28 1.978405 1.978810 26
28 165 5 29 1.875325 1.875754 25
29 155 5 39 1.949131 1.949737 26
30 161 5 45 1.743425 1.743433 22
31 157 6 15 2.465698 2.467733 29
32 163 6 20 1.956849 1.957039 26
33 149 6 27 1.953711 1.953901 27
34 162 6 31 2.089971 2.090307 26
35 158 6 40 2.087291 2.087623 25
36 168 6 46 1.785081 1.785083 24
37 67 7 16 2.431732 2.433786 32
38 80 7 19 2.063811 2.064025 26
39 111 7 25 2.031004 2.031197 28
40 171 7 32 2.036317 2.036659 24
41 61 7 38 1.944319 1.944648 29
42 62 7 47 1.783304 1.783313 25
43 57 8 14 2.382513 2.384186 30
44 98 8 17 1.901375 1.901804 29
45 85 8 26 1.915528 1.915955 28
46 59 8 30 1.952922 1.953529 27
47 83 8 37 1.966008 1.966605 27
48 172 8 48 1.743647 1.743655 21
49 94 9 14 2.391710 2.393389 30
50 78 9 19 1.868938 1.869198 27
51 97 9 23 1.909076 1.909500 29
52 66 9 30 1.974306 1.974894 28
53 91 9 36 1.992917 1.993530 28
54 74 9 49 1.745163 1.745173 23
55 73 10 16 2.393766 2.395720 30
56 69 10 17 2.005582 2.006000 26
57 95 10 24 1.982939 1.983345 29
58 82 10 32 1.899958 1.900448 27
59 101 10 35 1.868900 1.869323 27
60 76 10 50 1.744400 1.744409 23
61 151 11 13 2.462933 2.464884 29
62 180 11 20 1.961819 1.962001 25
63 160 11 22 1.938147 1.938339 26
64 166 11 29 2.096976 2.097302 25
65 178 11 33 2.087427 2.087750 25
66 170 11 51 1.786720 1.786723 25
67 153 12 15 2.408394 2.410358 28
68 167 12 18 1.954330 1.954766 25
69 141 12 21 1.984354 1.984769 26
70 169 12 31 1.875099 1.875528 25
71 159 12 34 1.927149 1.927743 26
72 179 12 52 1.743105 1.743112 22
73 133 13 53 1.702107 1.702113 20
74 173 14 53 1.709615 1.709616 24
75 134 15 53 1.701168 1.701172 20
76 118 16 53 1.695826 1.695832 20
77 115 21 23 3.219261 3.224732 35
78 79 26 28 3.198178 3.203050 35

Timing

Factor
Cpu 262362.39
System 688.58
Elapsed 264609.07


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