GENERAL INFO

Title: /AsTaW As01Ta04W08O40-0H-iso-322156818
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114786
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 1.34
System 0.07
Elapsed 4.31

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.47
System 0.08
Elapsed 3.34

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.91
System 0.05
Elapsed 1.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.45
System 0.07
Elapsed 3.01

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -396.2948 eV
Kinetic Energy 429.2806 eV
Coulomb (Steric+OrbInt) Energy -30.4347 eV
XC Energy -424.2834 eV
Solvation -57.3163 eV
Total Bonding Energy -479.0486 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000064380
Orthogonalized Fragments: 0.00052848277698
SCF: 0.00034601569603

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
4.29189622 -3.87621863 0.33555821 5.79293046

Quadrupole moment

XX YY ZZ XY XZ YZ
17.87153213 0.72972812 -16.61789894 -3.51499505 17.05340757 -14.35653709

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.671265 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.766 41.997 231.464 323.226
Internal Energy (kcal.mol-1): 0.889 0.889 122.533 124.310
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 224.394 230.356
G (kJ.mol-1 // kcal.mol-1) -46101.8 // -11018.6

QTAIM

Geometry in the CP search

Atom x y z
Ta 0.106380 -2.583907 2.576876
Ta 0.086165 2.584875 -2.600304
Ta -0.124900 2.589703 2.586710
Ta -2.589269 -0.083253 -2.597463
W -0.125674 -2.551344 -2.558906
W 2.557733 -2.564022 0.119396
W 2.554592 2.576567 -0.100111
W -2.572601 2.584967 0.087324
W -2.576508 -2.559189 -0.100839
W -2.563002 0.114956 2.578258
W 2.555254 -0.101730 2.572344
W 2.560308 0.125193 -2.559011
O 0.985268 -0.979319 0.991806
O -0.976378 -0.982570 -0.983734
O 0.974615 0.990323 -0.982688
O -0.979769 0.979809 0.980443
O -3.030381 -1.164922 1.153260
O 2.984507 -1.151101 -1.148569
O -3.062687 1.203025 -1.137701
O 3.006435 1.120494 1.125345
O 1.158023 -1.166322 -3.007608
O 1.220521 1.149039 3.053086
O -1.200532 1.205865 -3.110813
O -1.210456 -1.147063 3.045737
O -1.208138 3.085369 -1.142918
O -1.189799 -3.038781 1.136657
O 1.229882 3.057920 1.164270
O 1.151406 -3.001072 -1.140008
O 3.441767 -1.519475 1.489327
O -3.438364 -1.579733 -1.494018
O 3.446030 1.479999 -1.512643
O -3.423083 1.503526 1.515532
O 1.594150 -1.506291 3.446640
O 1.580079 1.484292 -3.458172
O -1.572592 1.488468 3.470089
O -1.489552 -1.581763 -3.456595
O -1.499932 -3.440614 -1.507443
O -1.572661 3.447193 1.510479
O 1.578195 -3.465136 1.488630
O 1.602929 3.438171 -1.496346
O -0.201031 -3.825524 3.818575
O 0.242801 -3.789371 -3.729855
O -0.164111 3.860077 -3.821902
O 0.184517 3.824197 3.832601
O 3.786948 -3.743038 -0.257633
O 3.835777 3.716630 0.223214
O -3.819021 3.775022 -0.192984
O -3.771600 -3.788840 0.224060
O -3.863507 0.179045 -3.818619
O -3.819345 -0.217681 3.741870
O 3.828957 0.221595 3.721026
O 3.788125 -0.252957 -3.738004
As 0.003429 -0.001902 0.001433

Total CPs

Type CP Number
3,-3 53
3,+1 40
3,+3 10
3,-1 81

CP type: (3,-3) Atom

CP # x y z rho
1 0.106380 -2.583907 2.576876 0.3882646E+07
2 0.086165 2.584875 -2.600304 0.3882646E+07
3 -0.124900 2.589703 2.586710 0.3882646E+07
4 -2.589269 -0.083253 -2.597463 0.3882646E+07
5 -0.125674 -2.551344 -2.558906 0.4361414E+07
6 2.557733 -2.564022 0.119396 0.4361414E+07
7 2.554592 2.576567 -0.100111 0.4361414E+07
8 -2.572601 2.584967 0.087324 0.4361415E+07
9 -2.576508 -2.559189 -0.100839 0.4361414E+07
10 -2.563002 0.114956 2.578258 0.4361414E+07
11 2.555254 -0.101730 2.572344 0.4361414E+07
12 2.560308 0.125193 -2.559011 0.4361414E+07
13 0.985268 -0.979319 0.991806 0.3190097E+03
14 -0.976378 -0.982570 -0.983734 0.3190194E+03
15 0.974615 0.990323 -0.982688 0.3190177E+03
16 -0.979769 0.979809 0.980443 0.3190254E+03
17 -3.030381 -1.164922 1.153260 0.3188526E+03
18 2.984507 -1.151101 -1.148569 0.3188654E+03
19 -3.062687 1.203025 -1.137701 0.3188464E+03
20 3.006435 1.120494 1.125345 0.3188616E+03
21 1.158023 -1.166322 -3.007608 0.3188543E+03
22 1.220521 1.149039 3.053086 0.3188595E+03
23 -1.200532 1.205865 -3.110813 0.3188235E+03
24 -1.210456 -1.147063 3.045737 0.3188503E+03
25 -1.208138 3.085369 -1.142918 0.3188443E+03
26 -1.189799 -3.038781 1.136657 0.3188536E+03
27 1.229882 3.057920 1.164270 0.3188539E+03
28 1.151406 -3.001072 -1.140008 0.3188624E+03
29 3.441767 -1.519475 1.489327 0.3189374E+03
30 -3.438364 -1.579733 -1.494018 0.3189284E+03
31 3.446030 1.479999 -1.512643 0.3189360E+03
32 -3.423083 1.503526 1.515532 0.3189316E+03
33 1.594150 -1.506291 3.446640 0.3189217E+03
34 1.580079 1.484292 -3.458172 0.3189267E+03
35 -1.572592 1.488468 3.470089 0.3189156E+03
36 -1.489552 -1.581763 -3.456595 0.3189290E+03
37 -1.499932 -3.440614 -1.507443 0.3189297E+03
38 -1.572661 3.447193 1.510479 0.3189082E+03
39 1.578195 -3.465136 1.488630 0.3189248E+03
40 1.602929 3.438171 -1.496346 0.3189333E+03
41 -0.201031 -3.825524 3.818575 0.3191504E+03
42 0.242801 -3.789371 -3.729855 0.3192900E+03
43 -0.164111 3.860077 -3.821902 0.3191449E+03
44 0.184517 3.824197 3.832601 0.3191563E+03
45 3.786948 -3.743038 -0.257633 0.3192832E+03
46 3.835777 3.716630 0.223214 0.3192788E+03
47 -3.819021 3.775022 -0.192984 0.3192719E+03
48 -3.771600 -3.788840 0.224060 0.3192777E+03
49 -3.863507 0.179045 -3.818619 0.3191415E+03
50 -3.819345 -0.217681 3.741870 0.3192821E+03
51 3.828957 0.221595 3.721026 0.3192782E+03
52 3.788125 -0.252957 -3.738004 0.3192876E+03
53 0.003429 -0.001902 0.001433 0.4276082E+05

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 -1.311577 -2.184481 -1.139731 0.2809329E-01 0.1131431E+00 0.1818187E-01 0.1581210E+01 -0.5501435E+01 0.2631147E-01 -0.2433717E-01 0.1974300E-02
55 -2.966572 0.121684 0.117036 0.5237022E-02 0.2109061E-01 0.5419126E-03 0.5160179E+00 -0.5481199E+01 0.3968565E-02 -0.2664478E-02 0.1304087E-02
57 -2.175032 1.328732 1.125625 0.2799145E-01 0.1136333E+00 0.1854547E-01 0.1564888E+01 -0.6402381E+01 0.2634819E-01 -0.2428806E-01 0.2060133E-02
60 0.539348 0.561256 1.692091 0.8214050E-02 0.3126432E-01 0.7851493E-03 0.7370435E+00 -0.1453273E+01 0.6170852E-02 -0.4525624E-02 0.1645228E-02
61 -0.543279 1.705723 -0.551795 0.7994082E-02 0.3032250E-01 0.7308684E-03 0.7263219E+00 -0.1441381E+01 0.5971413E-02 -0.4362200E-02 0.1609213E-02
62 1.651635 -0.530634 -0.532941 0.8984177E-02 0.3490728E-01 0.1000221E-02 0.7664686E+00 -0.1479005E+01 0.6932685E-02 -0.5138551E-02 0.1794134E-02
63 -2.964368 -0.161083 -0.174735 0.5190396E-02 0.2080988E-01 0.4825761E-03 0.5152418E+00 -0.2640039E+01 0.3915068E-02 -0.2627666E-02 0.1287402E-02
65 -1.674811 -0.542002 0.537806 0.8476751E-02 0.3280188E-01 0.8654072E-03 0.7403381E+00 -0.1454712E+01 0.6478834E-02 -0.4757197E-02 0.1721637E-02
70 -2.180843 -1.027715 -1.448483 0.2576667E-01 0.9895890E-01 0.1184094E-01 0.1565269E+01 -0.2445368E+01 0.2294720E-01 -0.2115468E-01 0.1792523E-02
71 1.659845 0.526634 0.519911 0.9074659E-02 0.3537053E-01 0.1018634E-02 0.7691696E+00 -0.1469541E+01 0.7028669E-02 -0.5214705E-02 0.1813963E-02
73 -1.769464 -1.767333 1.765738 0.1192496E-01 0.5820532E-01 0.2249405E-02 0.7369062E+00 -0.1246805E+01 0.1148805E-01 -0.8424766E-02 0.3063283E-02
74 -1.689682 0.534811 -0.557451 0.8133616E-02 0.3091623E-01 0.7696916E-03 0.7332173E+00 -0.1456149E+01 0.6097219E-02 -0.4465379E-02 0.1631840E-02
77 0.545520 1.694109 0.567220 0.8054448E-02 0.3056734E-01 0.7484357E-03 0.7295949E+00 -0.1449846E+01 0.6023797E-02 -0.4405760E-02 0.1618038E-02
78 0.105587 2.972027 -0.091322 0.4791357E-02 0.1880242E-01 0.4319874E-03 0.4990726E+00 -0.6305819E+01 0.3524727E-02 -0.2348849E-02 0.1175878E-02
80 -1.784271 1.795529 -1.788098 0.1135482E-01 0.5315261E-01 0.1880706E-02 0.7436852E+00 -0.1249493E+01 0.1050580E-01 -0.7723452E-02 0.2782350E-02
84 -1.085846 2.186118 1.393793 0.2634200E-01 0.1020202E+00 0.1389146E-01 0.1575221E+01 -0.3468344E+01 0.2369938E-01 -0.2189371E-01 0.1805669E-02
86 -0.159705 -2.936872 -0.149358 0.5528520E-02 0.2251995E-01 0.5835404E-03 0.5289246E+00 -0.3200648E+01 0.4249632E-02 -0.2869276E-02 0.1380356E-02
88 -0.537594 -0.553485 1.687367 0.8313996E-02 0.3166808E-01 0.8061513E-03 0.7424623E+00 -0.1454156E+01 0.6257696E-02 -0.4598370E-02 0.1659325E-02
90 -0.529527 -1.678325 0.550461 0.8473527E-02 0.3230181E-01 0.8450117E-03 0.7513229E+00 -0.1462970E+01 0.6394848E-02 -0.4714242E-02 0.1680606E-02
92 -1.444415 -1.027454 -2.193325 0.2549488E-01 0.9792535E-01 0.1126781E-01 0.1554079E+01 -0.2292639E+01 0.2266188E-01 -0.2084242E-01 0.1819459E-02
99 -1.074598 1.399777 2.197762 0.2575530E-01 0.9877943E-01 0.1241483E-01 0.1566959E+01 -0.2843433E+01 0.2291254E-01 -0.2113023E-01 0.1782315E-02
100 -0.099624 0.111935 2.951199 0.4913586E-02 0.1932871E-01 0.4495194E-03 0.5062999E+00 -0.5031867E+01 0.3629207E-02 -0.2426237E-02 0.1202971E-02
105 0.539708 -1.660314 -0.522641 0.8921095E-02 0.3470825E-01 0.9768135E-03 0.7618638E+00 -0.1464352E+01 0.6886499E-02 -0.5095934E-02 0.1790564E-02
108 -0.066494 2.975450 0.089802 0.4794637E-02 0.1876082E-01 0.4391566E-03 0.5007498E+00 -0.1008182E+02 0.3518240E-02 -0.2346275E-02 0.1171965E-02
113 -0.113488 -0.082691 -2.960923 0.4951730E-02 0.1933489E-01 0.4587218E-03 0.5127036E+00 -0.6643967E+01 0.3635527E-02 -0.2437330E-02 0.1198196E-02
115 0.180748 -2.935759 0.198394 0.5481901E-02 0.2205251E-01 0.5284175E-03 0.5325665E+00 -0.2392854E+01 0.4164769E-02 -0.2816411E-02 0.1348358E-02
118 -0.561792 0.557518 -1.712779 0.7722974E-02 0.2854555E-01 0.6472235E-03 0.7284208E+00 -0.1440731E+01 0.5623974E-02 -0.4111560E-02 0.1512414E-02
119 0.083802 0.112900 -2.962041 0.4951063E-02 0.1932910E-01 0.4573278E-03 0.5127420E+00 -0.6273342E+01 0.3634469E-02 -0.2436662E-02 0.1197807E-02
127 0.099327 -0.097624 2.947669 0.4919182E-02 0.1930100E-01 0.4587754E-03 0.5079898E+00 -0.7747238E+01 0.3625362E-02 -0.2425475E-02 0.1199887E-02
129 0.544777 -0.531391 -1.666170 0.8729119E-02 0.3386804E-01 0.9226904E-03 0.7529631E+00 -0.1454808E+01 0.6707232E-02 -0.4947453E-02 0.1759779E-02
136 2.188566 -1.170712 1.287440 0.2832232E-01 0.1149861E+00 0.1905949E-01 0.1577063E+01 -0.6599023E+01 0.2672020E-01 -0.2469387E-01 0.2026329E-02
139 1.741658 -1.753559 -1.749037 0.1250778E-01 0.6290698E-01 0.2623493E-02 0.7382690E+00 -0.1240251E+01 0.1241959E-01 -0.9112438E-02 0.3307153E-02
140 1.031766 2.192098 -1.451677 0.2594598E-01 0.9972722E-01 0.1188436E-01 0.1571265E+01 -0.2373046E+01 0.2315028E-01 -0.2136876E-01 0.1781523E-02
144 1.038125 1.435388 -2.196258 0.2571367E-01 0.9886094E-01 0.1179694E-01 0.1561452E+01 -0.2437722E+01 0.2290877E-01 -0.2110230E-01 0.1806470E-02
145 1.071221 -2.196968 1.411142 0.2606373E-01 0.9996793E-01 0.1252392E-01 0.1579356E+01 -0.2698221E+01 0.2323986E-01 -0.2148774E-01 0.1752120E-02
148 1.064199 -1.424151 2.194294 0.2654496E-01 0.1024271E+00 0.1307476E-01 0.1589162E+01 -0.2652138E+01 0.2385341E-01 -0.2210004E-01 0.1753374E-02
151 1.773281 1.765026 1.768602 0.1186827E-01 0.5807464E-01 0.2243240E-02 0.7327221E+00 -0.1253181E+01 0.1145213E-01 -0.8385601E-02 0.3066530E-02
158 2.184620 1.305003 -1.146731 0.2782482E-01 0.1116912E+00 0.1768835E-01 0.1576335E+01 -0.5380913E+01 0.2595114E-01 -0.2397948E-01 0.1971653E-02
159 2.928237 0.186267 -0.210043 0.5886983E-02 0.2454423E-01 0.6388368E-03 0.5388713E+00 -0.2193185E+01 0.4641797E-02 -0.3147535E-02 0.1494262E-02
162 2.925047 -0.216176 0.191572 0.5885934E-02 0.2456850E-01 0.6377712E-03 0.5381791E+00 -0.2175974E+01 0.4645677E-02 -0.3149230E-02 0.1496448E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
56 -1.115864 1.130008 -1.146316 0.4778276E-02 0.1758571E-01 0.1130896E-03 0.5311764E+00 -0.6249386E-01 0.3320164E-02 -0.2243902E-02 0.1076263E-02
59 -1.112594 -1.118136 1.128016 0.5024126E-02 0.1913309E-01 0.1332308E-03 0.5307977E+00 -0.7197004E-01 0.3612006E-02 -0.2440740E-02 0.1171266E-02
85 1.086659 1.143413 1.136991 0.5012266E-02 0.1909896E-01 0.1324377E-03 0.5296555E+00 -0.1421848E-01 0.3604655E-02 -0.2434570E-02 0.1170086E-02
96 -2.336704 0.000884 -0.016509 0.4410810E-02 0.1786460E-01 0.1463651E-03 0.4575977E+00 -0.3015963E+00 0.3318050E-02 -0.2169950E-02 0.1148100E-02
102 -0.000022 0.008947 2.370780 0.4309026E-02 0.1720264E-01 0.1412074E-03 0.4570704E+00 -0.2405725E+00 0.3194725E-02 -0.2088789E-02 0.1105936E-02
103 1.102047 -1.108664 -1.116102 0.5276852E-02 0.2063912E-01 0.1546040E-03 0.5340068E+00 -0.6967493E-01 0.3899080E-02 -0.2638380E-02 0.1260701E-02
107 0.001269 2.382085 0.010676 0.4169163E-02 0.1661995E-01 0.1303609E-03 0.4477804E+00 -0.2384895E+00 0.3080078E-02 -0.2005169E-02 0.1074909E-02
110 -0.002135 -2.314484 0.021827 0.4684233E-02 0.1899806E-01 0.1655988E-03 0.4756652E+00 -0.3028499E+00 0.3542874E-02 -0.2336232E-02 0.1206642E-02
112 -0.024662 0.029520 -2.365903 0.4297034E-02 0.1705382E-01 0.1365127E-03 0.4589228E+00 -0.2410001E+00 0.3168402E-02 -0.2073350E-02 0.1095052E-02
130 2.282220 -0.004491 -0.013640 0.4939814E-02 0.2036536E-01 0.1876164E-03 0.4848106E+00 -0.3377338E+00 0.3805615E-02 -0.2519892E-02 0.1285724E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -1.833015 -2.801265 0.557527 0.1485021E+00 0.6207309E+00 0.1234950E+01 0.4623073E+01 0.8949468E-02 0.2230253E+00 -0.2908679E+00 -0.6784261E-01
64 -3.274647 0.057116 -3.254309 0.2160884E+00 0.8047627E+00 0.2505094E+01 0.6662919E+01 0.3289142E-02 0.3575466E+00 -0.5139026E+00 -0.1563560E+00
66 -2.966861 0.044549 0.037449 0.5240691E-02 0.2074928E-01 0.5793145E-03 0.5251189E+00 0.5515819E+01 0.3912207E-02 -0.2637094E-02 0.1275114E-02
67 -3.241984 -0.064039 3.207104 0.2394188E+00 0.8752235E+00 0.3082181E+01 0.7268164E+01 0.1949206E-02 0.4109234E+00 -0.6030410E+00 -0.1921176E+00
68 -2.794690 -0.565168 1.818767 0.1292378E+00 0.5424413E+00 0.9170510E+00 0.4196719E+01 0.9108407E-02 0.1852600E+00 -0.2349096E+00 -0.4964963E-01
69 -1.740790 -1.735435 -0.532692 0.4460834E-01 0.1804788E+00 0.7743348E-01 0.2142300E+01 0.2367706E-01 0.4618980E-01 -0.4725989E-01 -0.1070091E-02
72 -3.222335 -3.223742 0.073931 0.2389459E+00 0.8723826E+00 0.3065742E+01 0.7267844E+01 0.5167649E-02 0.4095780E+00 -0.6010603E+00 -0.1914823E+00
75 -2.828472 0.598210 -1.821093 0.1179027E+00 0.5078269E+00 0.7964635E+00 0.3846835E+01 0.1989718E-01 0.1660347E+00 -0.2051128E+00 -0.3907802E-01
76 -3.002445 0.852566 2.001324 0.1410738E+00 0.5575184E+00 0.1047285E+01 0.4725319E+01 0.4304081E-01 0.2026886E+00 -0.2659975E+00 -0.6330897E-01
79 -2.820275 1.843979 -0.565319 0.1518530E+00 0.6310157E+00 0.1289447E+01 0.4720034E+01 0.9225351E-02 0.2292699E+00 -0.3007860E+00 -0.7151601E-01
81 -3.005428 2.001000 0.844473 0.1296356E+00 0.5066867E+00 0.8642731E+00 0.4515933E+01 0.2499909E-01 0.1797879E+00 -0.2329042E+00 -0.5311624E-01
82 -2.801551 -1.813796 0.567531 0.1442056E+00 0.5960099E+00 0.1149792E+01 0.4584903E+01 0.1209606E-01 0.2131953E+00 -0.2773881E+00 -0.6419282E-01
83 -3.024986 -0.872797 -2.006245 0.1091794E+00 0.4522894E+00 0.6457845E+00 0.3799831E+01 0.4383371E-02 0.1469909E+00 -0.1809094E+00 -0.3391853E-01
87 -1.994622 -3.008785 -0.846533 0.1310383E+00 0.5090183E+00 0.8804852E+00 0.4576608E+01 0.2958641E-01 0.1819021E+00 -0.2365496E+00 -0.5464752E-01
89 -1.740955 1.747725 0.525076 0.4278367E-01 0.1719883E+00 0.6953163E-01 0.2096900E+01 0.1538259E-01 0.4369148E-01 -0.4438588E-01 -0.6943999E-03
91 -2.000731 -0.873825 -3.037655 0.1078707E+00 0.4443528E+00 0.6270113E+00 0.3790741E+01 0.5327087E-02 0.1442432E+00 -0.1773983E+00 -0.3315504E-01
93 -1.743054 -0.518303 -1.751651 0.3984674E-01 0.1703702E+00 0.6807674E-01 0.1880214E+01 0.1266745E-01 0.4174223E-01 -0.4089190E-01 0.8503309E-03
94 -1.837751 -0.557737 2.813181 0.1530089E+00 0.6316071E+00 0.1303447E+01 0.4775591E+01 0.9509269E-02 0.2309469E+00 -0.3039920E+00 -0.7304513E-01
95 -1.847820 0.600792 -2.860844 0.1313943E+00 0.5598398E+00 0.9918092E+00 0.4180008E+01 0.2001535E-01 0.1908123E+00 -0.2416646E+00 -0.5085230E-01
97 -1.735935 0.536613 1.742933 0.4501628E-01 0.1819043E+00 0.7907851E-01 0.2158007E+01 0.1422040E-01 0.4667366E-01 -0.4787125E-01 -0.1197592E-02
98 -2.024488 0.847422 3.037717 0.1544413E+00 0.5999687E+00 0.1258640E+01 0.5106114E+01 0.2856664E-01 0.2276410E+00 -0.3052898E+00 -0.7764880E-01
101 -0.538942 -1.730258 -1.734030 0.4827646E-01 0.1965798E+00 0.9443272E-01 0.2243709E+01 0.1435170E-01 0.5114114E-01 -0.5313732E-01 -0.1996178E-02
104 0.553408 -2.773603 -1.801793 0.1327638E+00 0.5593284E+00 0.9758428E+00 0.4256759E+01 0.8398085E-02 0.1924266E+00 -0.2450212E+00 -0.5259455E-01
106 -0.853701 -2.022675 -3.022376 0.1602568E+00 0.6274645E+00 0.1369983E+01 0.5192600E+01 0.4050721E-01 0.2403346E+00 -0.3238031E+00 -0.8346847E-01
109 -0.890780 3.030907 2.007421 0.1229598E+00 0.5031635E+00 0.8254159E+00 0.4163988E+01 0.1851176E-01 0.1711592E+00 -0.2165275E+00 -0.4536832E-01
111 -0.591362 -1.819754 2.813694 0.1171260E+00 0.5078626E+00 0.7900313E+00 0.3804424E+01 0.1638119E-01 0.1651490E+00 -0.2033323E+00 -0.3818331E-01
114 -0.856044 -3.006488 -1.988027 0.1422482E+00 0.5563773E+00 0.1057530E+01 0.4800890E+01 0.4640364E-01 0.2040256E+00 -0.2689570E+00 -0.6493131E-01
116 -0.027107 -2.937483 -0.013727 0.5549282E-02 0.2192413E-01 0.6645816E-03 0.5467038E+00 0.3040103E+01 0.4153439E-02 -0.2825845E-02 0.1327594E-02
117 -0.580719 -2.813490 1.809829 0.1217978E+00 0.5249026E+00 0.8545101E+00 0.3928862E+01 0.1783598E-01 0.1734117E+00 -0.2155977E+00 -0.4218604E-01
120 -0.470407 0.470476 0.473445 0.1854635E+00 0.5033742E+00 0.1341553E+01 0.8256948E+01 0.4810460E-02 0.2570763E+00 -0.3883091E+00 -0.1312328E+00
121 -0.018230 0.011957 -2.962846 0.4955146E-02 0.1919336E-01 0.4843756E-03 0.5170783E+00 0.1033527E+02 0.3612413E-02 -0.2426486E-02 0.1185927E-02
122 -0.597100 1.848179 -2.862046 0.1346729E+00 0.5713017E+00 0.1041192E+01 0.4267903E+01 0.1787902E-01 0.1968111E+00 -0.2507968E+00 -0.5398571E-01
123 -0.536218 1.743998 1.743403 0.4215560E-01 0.1807032E+00 0.7783850E-01 0.1947181E+01 0.1479939E-01 0.4477810E-01 -0.4438041E-01 0.3976916E-03
124 -0.889421 1.997963 3.040528 0.1150669E+00 0.4742652E+00 0.7199272E+00 0.3955266E+01 0.1409440E-01 0.1572044E+00 -0.1958425E+00 -0.3863812E-01
125 -0.599789 2.837906 -1.826019 0.1148084E+00 0.4961597E+00 0.7535084E+00 0.3766586E+01 0.1775167E-01 0.1605611E+00 -0.1970824E+00 -0.3652121E-01
126 0.531712 -1.741303 1.744202 0.4303249E-01 0.1852810E+00 0.8217110E-01 0.1965364E+01 0.1328652E-01 0.4605287E-01 -0.4578548E-01 0.2673911E-03
128 1.812213 -0.561535 -2.780513 0.1337367E+00 0.5579356E+00 0.9835434E+00 0.4319634E+01 0.1084265E-01 0.1934092E+00 -0.2473344E+00 -0.5392527E-01
131 0.040627 3.253831 3.256955 0.2178942E+00 0.8142910E+00 0.2557473E+01 0.6676921E+01 0.2100711E-02 0.3622550E+00 -0.5209373E+00 -0.1586823E+00
132 -0.047671 3.270756 -3.257470 0.2164961E+00 0.8073907E+00 0.2517940E+01 0.6662127E+01 0.3435555E-02 0.3586876E+00 -0.5155275E+00 -0.1568399E+00
133 -0.467400 -0.475524 -0.473068 0.1849813E+00 0.5019795E+00 0.1333954E+01 0.8244044E+01 0.3943023E-02 0.2560941E+00 -0.3866934E+00 -0.1305993E+00
134 0.477021 -0.472505 0.477848 0.1839345E+00 0.4981722E+00 0.1314899E+01 0.8228843E+01 0.4493138E-02 0.2538363E+00 -0.3831295E+00 -0.1292932E+00
135 0.472305 0.475166 -0.472325 0.1845114E+00 0.4998467E+00 0.1324360E+01 0.8244197E+01 0.3496616E-02 0.2550092E+00 -0.3850568E+00 -0.1300476E+00
137 0.072612 -3.220386 -3.191614 0.2399554E+00 0.8820531E+00 0.3110697E+01 0.7238845E+01 0.2466122E-02 0.4130524E+00 -0.6055916E+00 -0.1925391E+00
138 -0.058116 -3.251777 3.244729 0.2169468E+00 0.8116412E+00 0.2534829E+01 0.6650246E+01 0.2107504E-02 0.3601741E+00 -0.5174379E+00 -0.1572638E+00
141 0.515179 1.747799 -1.751504 0.4111862E-01 0.1761639E+00 0.7355663E-01 0.1916140E+01 0.1231964E-01 0.4342543E-01 -0.4280988E-01 0.6155483E-03
142 0.587218 1.824636 2.822046 0.1108988E+00 0.4831163E+00 0.7046889E+00 0.3651236E+01 0.1843382E-01 0.1540182E+00 -0.1872573E+00 -0.3323912E-01
143 0.874754 1.996001 -3.039578 0.1089114E+00 0.4473090E+00 0.6385124E+00 0.3826437E+01 0.4754552E-02 0.1458681E+00 -0.1799091E+00 -0.3404091E-01
146 0.891586 -2.005198 3.023480 0.1123278E+00 0.4629009E+00 0.6826140E+00 0.3892876E+01 0.1050506E-01 0.1522341E+00 -0.1887431E+00 -0.3650892E-01
147 0.558126 -1.811511 -2.780372 0.1398293E+00 0.5829593E+00 0.1082712E+01 0.4452853E+01 0.1096253E-01 0.2053196E+00 -0.2648993E+00 -0.5957973E-01
149 0.592483 2.825769 1.831148 0.1125893E+00 0.4897568E+00 0.7279062E+00 0.3693695E+01 0.1672371E-01 0.1570017E+00 -0.1915641E+00 -0.3456245E-01
150 0.885257 3.022251 -2.008853 0.1044199E+00 0.4345541E+00 0.5877708E+00 0.3671764E+01 0.5640044E-02 0.1389082E+00 -0.1691778E+00 -0.3026966E-01
152 1.806096 -2.779974 -0.551091 0.1412085E+00 0.5869396E+00 0.1104622E+01 0.4495603E+01 0.1176241E-01 0.2077669E+00 -0.2687989E+00 -0.6103201E-01
153 1.735385 -1.735750 0.545603 0.4647108E-01 0.1888591E+00 0.8581820E-01 0.2191694E+01 0.1351199E-01 0.4872324E-01 -0.5023171E-01 -0.1508465E-02
154 1.734777 -0.530948 1.745570 0.4667062E-01 0.1896262E+00 0.8681375E-01 0.2198471E+01 0.1823118E-01 0.4897468E-01 -0.5054282E-01 -0.1568137E-02
155 1.730971 0.546527 -1.734743 0.4644497E-01 0.1883070E+00 0.8550618E-01 0.2196061E+01 0.1562131E-01 0.4861508E-01 -0.5015340E-01 -0.1538321E-02
156 1.838629 0.565741 2.815240 0.1596730E+00 0.6573158E+00 0.1428601E+01 0.4926724E+01 0.1065110E-01 0.2444865E+00 -0.3246441E+00 -0.8015759E-01
157 2.025593 0.850151 -3.023183 0.1590837E+00 0.6241499E+00 0.1350617E+01 0.5156645E+01 0.3976011E-01 0.2381300E+00 -0.3202225E+00 -0.8209249E-01
160 1.729759 1.746780 -0.531487 0.4541872E-01 0.1835630E+00 0.8079042E-01 0.2170466E+01 0.2390406E-01 0.4719454E-01 -0.4849834E-01 -0.1303802E-02
161 2.024012 -3.028870 0.849449 0.1561360E+00 0.6105830E+00 0.1294240E+01 0.5109444E+01 0.3376741E-01 0.2317530E+00 -0.3108602E+00 -0.7910725E-01
163 2.768591 -1.809072 -0.554963 0.1380961E+00 0.5810190E+00 0.1064680E+01 0.4375808E+01 0.1002128E-01 0.2027710E+00 -0.2602872E+00 -0.5751624E-01
164 2.778847 1.798805 0.551006 0.1347702E+00 0.5640601E+00 0.1002027E+01 0.4327901E+01 0.9198599E-02 0.1957265E+00 -0.2504380E+00 -0.5471150E-01
165 2.036564 3.020597 -0.846478 0.1615362E+00 0.6277578E+00 0.1388251E+01 0.5259415E+01 0.3349126E-01 0.2421946E+00 -0.3274497E+00 -0.8525513E-01
166 1.843627 2.819571 0.574709 0.1586730E+00 0.6535756E+00 0.1410485E+01 0.4903307E+01 0.1093533E-01 0.2424577E+00 -0.3215214E+00 -0.7906378E-01
167 2.769333 -0.553679 -1.805580 0.1370329E+00 0.5766319E+00 0.1046093E+01 0.4352673E+01 0.8581359E-02 0.2006841E+00 -0.2572102E+00 -0.5652609E-01
168 3.007055 -0.852331 1.986844 0.1265948E+00 0.4976667E+00 0.8231943E+00 0.4419447E+01 0.2883190E-01 0.1745866E+00 -0.2247565E+00 -0.5016993E-01
169 3.221972 -3.201128 -0.083572 0.2393646E+00 0.8769120E+00 0.3085070E+01 0.7251432E+01 0.1879830E-02 0.4111048E+00 -0.6029817E+00 -0.1918768E+00
170 3.008829 1.983994 -0.847333 0.1245959E+00 0.4899589E+00 0.7953306E+00 0.4371457E+01 0.2727821E-01 0.1709029E+00 -0.2193161E+00 -0.4841319E-01
171 3.010832 -1.996738 0.848082 0.1458124E+00 0.5690973E+00 0.1115911E+01 0.4891224E+01 0.4271021E-01 0.2108321E+00 -0.2793899E+00 -0.6855781E-01
172 3.247087 3.192568 0.073745 0.2389613E+00 0.8737824E+00 0.3068989E+01 0.7256977E+01 0.2556321E-02 0.4098395E+00 -0.6012334E+00 -0.1913939E+00
173 3.223838 -0.078388 -3.196134 0.2398228E+00 0.8789416E+00 0.3099422E+01 0.7257782E+01 0.2870648E-02 0.4122889E+00 -0.6048424E+00 -0.1925535E+00
174 2.923798 -0.014889 -0.010366 0.5971808E-02 0.2389015E-01 0.8185112E-03 0.5669837E+00 0.1809160E+01 0.4546081E-02 -0.3119623E-02 0.1426457E-02
175 -1.840874 2.837963 -0.568714 0.1546264E+00 0.6340596E+00 0.1325907E+01 0.4841231E+01 0.1112354E-01 0.2335778E+00 -0.3086407E+00 -0.7506290E-01
176 -2.030025 3.026549 0.845023 0.1441030E+00 0.5657865E+00 0.1090500E+01 0.4824094E+01 0.2072061E-01 0.2080230E+00 -0.2745995E+00 -0.6657642E-01
177 0.024172 -0.018407 2.950910 0.4921179E-02 0.1917922E-01 0.4819980E-03 0.5115610E+00 0.1021377E+02 0.3605343E-02 -0.2415881E-02 0.1189463E-02
178 0.883600 -3.036304 1.993023 0.1125512E+00 0.4632452E+00 0.6859573E+00 0.3902883E+01 0.7724269E-02 0.1525405E+00 -0.1892697E+00 -0.3672922E-01
179 2.032602 -0.851501 3.022113 0.1548340E+00 0.6021504E+00 0.1266082E+01 0.5109191E+01 0.3010813E-01 0.2285460E+00 -0.3065543E+00 -0.7800836E-01
180 2.779321 0.548091 1.798997 0.1379151E+00 0.5757369E+00 0.1051545E+01 0.4406313E+01 0.9819114E-02 0.2016594E+00 -0.2593845E+00 -0.5772513E-01
181 3.014735 0.846326 -1.990504 0.1490233E+00 0.5809573E+00 0.1170023E+01 0.4968505E+01 0.4484393E-01 0.2170966E+00 -0.2889539E+00 -0.7185728E-01
182 3.243645 0.072103 3.192963 0.2388346E+00 0.8747905E+00 0.3069232E+01 0.7242210E+01 0.1709459E-02 0.4097741E+00 -0.6008505E+00 -0.1910765E+00
183 -3.019828 -2.026065 -0.844356 0.1564982E+00 0.6173921E+00 0.1310006E+01 0.5072645E+01 0.3309938E-01 0.2333908E+00 -0.3124336E+00 -0.7904278E-01
184 -3.246270 3.228142 -0.063384 0.2385492E+00 0.8682315E+00 0.3047218E+01 0.7282392E+01 0.2279982E-02 0.4081554E+00 -0.5992529E+00 -0.1910975E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 126 1 13 2.420660 2.422870 27
2 111 1 24 2.004597 2.004863 28
3 117 1 26 1.990282 1.990552 27
4 146 1 33 2.032536 2.032865 25
5 178 1 39 2.031522 2.031848 27
6 138 1 41 1.782675 1.782677 21
7 101 2 14 2.380319 2.382162 30
8 147 2 21 1.941005 1.941456 25
9 104 2 28 1.961239 1.961671 27
10 106 2 36 1.898972 1.899463 28
11 114 2 37 1.945498 1.946117 27
12 137 2 42 1.743446 1.743455 22
13 141 3 15 2.438980 2.441015 27
14 122 3 23 1.953939 1.954131 26
15 125 3 25 2.012383 2.012664 26
16 143 3 34 2.044260 2.044579 25
17 150 3 40 2.060925 2.061258 27
18 132 3 43 1.783558 1.783563 22
19 123 4 16 2.429537 2.431592 27
20 142 4 22 2.025630 2.025834 25
21 149 4 27 2.019405 2.019675 24
22 124 4 35 2.022100 2.022437 25
23 109 4 38 1.997392 1.997780 27
24 131 4 44 1.780999 1.781003 22
25 153 5 13 2.396879 2.398608 27
26 163 5 18 1.945821 1.946236 25
27 152 5 28 1.937748 1.938177 25
28 171 5 29 1.936313 1.936906 28
29 161 5 39 1.909529 1.910039 24
30 169 5 45 1.744476 1.744484 23
31 160 6 15 2.406541 2.408343 27
32 164 6 20 1.956030 1.956443 26
33 166 6 27 1.893468 1.893765 26
34 170 6 31 1.998091 1.998715 27
35 165 6 40 1.896707 1.897178 25
36 172 6 46 1.745198 1.745208 24
37 89 7 16 2.431318 2.432844 28
38 79 7 19 1.910663 1.910995 27
39 175 7 25 1.904116 1.904429 27
40 81 7 32 1.983081 1.983672 26
41 176 7 38 1.941310 1.941873 29
42 184 7 47 1.745957 1.745965 24
43 69 8 14 2.413639 2.415261 30
44 82 8 17 1.929441 1.929868 27
45 58 8 26 1.919471 1.919821 27
46 183 8 30 1.908685 1.909212 28
47 87 8 37 1.978500 1.979088 28
48 72 8 48 1.745235 1.745244 22
49 93 9 14 2.452409 2.454389 32
50 75 9 19 2.002384 2.002652 26
51 95 9 23 1.963146 1.963331 29
52 83 9 30 2.044017 2.044332 28
53 91 9 36 2.047686 2.048002 28
54 64 9 49 1.784293 1.784298 25
55 97 10 16 2.409898 2.411773 30
56 68 10 17 1.971586 1.971999 27
57 94 10 24 1.908038 1.908384 28
58 76 10 32 1.948654 1.949289 27
59 98 10 35 1.913846 1.914344 29
60 67 10 50 1.744431 1.744439 24
61 154 11 13 2.394392 2.396131 27
62 180 11 20 1.947101 1.947518 29
63 156 11 22 1.891309 1.891601 26
64 168 11 29 1.992193 1.992804 27
65 179 11 33 1.913349 1.913864 28
66 182 11 51 1.745374 1.745383 25
67 155 12 15 2.397429 2.399225 27
68 167 12 18 1.948901 1.949331 25
69 128 12 21 1.958482 1.958908 25
70 181 12 31 1.927405 1.927990 28
71 157 12 34 1.901707 1.902215 25
72 173 12 52 1.743720 1.743728 23
73 134 13 53 1.702995 1.702999 22
74 133 14 53 1.700672 1.700679 22
75 135 15 53 1.701824 1.701827 20
76 120 16 53 1.699675 1.699679 25
77 66 17 19 3.294953 3.300868 35
78 174 18 20 3.214236 3.218277 35
79 121 21 23 3.346746 3.353697 35
80 177 22 24 3.343918 3.351671 35
81 116 26 28 3.265864 3.271254 35

Timing

Factor
Cpu 196713.52
System 578.72
Elapsed 198202.70


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