GENERAL INFO

Title: /AsMoW As01Mo05W07O40-0H-iso-23950453
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115734
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo5O40W7
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: -3
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 1.00
System 0.06
Elapsed 1.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.07
System 0.05
Elapsed 1.56

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.05
Elapsed 1.01

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.34

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -387.0972 eV
Kinetic Energy 414.3207 eV
Coulomb (Steric+OrbInt) Energy -102.7534 eV
XC Energy -366.0769 eV
Solvation -10.3112 eV
Total Bonding Energy -451.9180 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000078277
Orthogonalized Fragments: 0.00055118331940
SCF: 0.00029075179221

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
-0.93266740 1.18052207 -1.96581369 2.47546446

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.81558429 -4.11379858 7.86163396 -1.77105251 -0.40892487 2.58663679

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.743184 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 49.303 41.492 227.265 318.060
Internal Energy (kcal.mol-1): 0.889 0.889 123.670 125.448
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 222.790 228.751
G (kJ.mol-1 // kcal.mol-1) -43472.9 // -10390.3

QTAIM

Geometry in the CP search

Atom x y z
W 0.121549 -2.509754 2.594505
W -0.086398 2.499183 2.599855
W 2.501315 -2.594314 0.097563
W 2.505926 2.588580 -0.120530
W -2.498513 -2.591877 -0.101287
W -2.583972 0.117487 2.503402
W 2.587390 0.098797 -2.510213
Mo -0.132057 -2.515703 -2.619984
Mo 0.097889 2.503651 -2.621098
Mo -2.507194 2.638460 0.124775
Mo -2.634808 -0.094769 -2.494245
Mo 2.620607 -0.116183 2.522560
O 0.976897 -0.995199 0.975932
O -0.995166 -0.977635 -0.968846
O 0.983921 0.962222 -0.975673
O -0.962167 0.980052 0.990360
O -2.995460 -1.161188 1.121196
O 3.014714 -1.157660 -1.124739
O -3.019366 1.173238 -1.159690
O 2.992582 1.172798 1.153937
O 1.182217 -1.140319 -3.000118
O 1.160093 1.141949 3.026638
O -1.162489 1.140402 -3.015616
O -1.163895 -1.138335 2.986800
O -1.159250 3.002555 -1.171019
O -1.131060 -3.008901 1.163259
O 1.129637 2.996826 1.167906
O 1.148044 -2.999119 -1.159852
O 3.416820 -1.534524 1.511558
O -3.414729 -1.555796 -1.519542
O 3.411862 1.530135 -1.490122
O -3.415722 1.520367 1.482321
O 1.524972 -1.498783 3.427024
O 1.547831 1.503330 -3.413238
O -1.541938 1.506354 3.408010
O -1.519262 -1.500216 -3.423382
O -1.497517 -3.421603 -1.530271
O -1.504925 3.424150 1.544634
O 1.509439 -3.413284 1.543452
O 1.487268 3.410859 -1.518453
O -0.206159 -3.699332 3.799493
O 0.204530 -3.705092 -3.807348
O -0.215156 3.698820 -3.808958
O 0.220556 3.700156 3.799505
O 3.701499 -3.794325 -0.212491
O 3.694712 3.795477 0.202553
O -3.702984 3.822997 -0.197734
O -3.694327 -3.794049 0.216037
O -3.810636 0.211286 -3.704223
O -3.792641 -0.208116 3.689685
O 3.810275 0.209165 3.711958
O 3.797876 -0.213977 -3.698074
As -0.002727 -0.009843 0.001928

Total CPs

Type CP Number
3,-3 53
3,-1 82
3,+1 40
3,+3 10

CP type: (3,-3) Atom

CP # x y z rho
1 0.121549 -2.509754 2.594505 0.4361414E+07
2 -0.086398 2.499183 2.599855 0.4361414E+07
3 2.501315 -2.594314 0.097563 0.4361414E+07
4 2.505926 2.588580 -0.120530 0.4361414E+07
5 -2.498513 -2.591877 -0.101287 0.4361414E+07
6 -2.583972 0.117487 2.503402 0.4361414E+07
7 2.587390 0.098797 -2.510213 0.4361414E+07
8 -0.132057 -2.515703 -2.619984 0.1240648E+06
9 0.097889 2.503651 -2.621098 0.1240647E+06
10 -2.507194 2.638460 0.124775 0.1240648E+06
11 -2.634808 -0.094769 -2.494245 0.1240647E+06
12 2.620607 -0.116183 2.522560 0.1240648E+06
13 0.976897 -0.995199 0.975932 0.3190175E+03
14 -0.995166 -0.977635 -0.968846 0.3190308E+03
15 0.983921 0.962222 -0.975673 0.3190197E+03
16 -0.962167 0.980052 0.990360 0.3190185E+03
17 -2.995460 -1.161188 1.121196 0.3188721E+03
18 3.014714 -1.157660 -1.124739 0.3188778E+03
19 -3.019366 1.173238 -1.159690 0.3190430E+03
20 2.992582 1.172798 1.153937 0.3189527E+03
21 1.182217 -1.140319 -3.000118 0.3189417E+03
22 1.160093 1.141949 3.026638 0.3189448E+03
23 -1.162489 1.140402 -3.015616 0.3190320E+03
24 -1.163895 -1.138335 2.986800 0.3188715E+03
25 -1.159250 3.002555 -1.171019 0.3190255E+03
26 -1.131060 -3.008901 1.163259 0.3188771E+03
27 1.129637 2.996826 1.167906 0.3188744E+03
28 1.148044 -2.999119 -1.159852 0.3189449E+03
29 3.416820 -1.534524 1.511558 0.3190663E+03
30 -3.414729 -1.555796 -1.519542 0.3190655E+03
31 3.411862 1.530135 -1.490122 0.3189853E+03
32 -3.415722 1.520367 1.482321 0.3190457E+03
33 1.524972 -1.498783 3.427024 0.3190455E+03
34 1.547831 1.503330 -3.413238 0.3190558E+03
35 -1.541938 1.506354 3.408010 0.3189840E+03
36 -1.519262 -1.500216 -3.423382 0.3191352E+03
37 -1.497517 -3.421603 -1.530271 0.3190499E+03
38 -1.504925 3.424150 1.544634 0.3190682E+03
39 1.509439 -3.413284 1.543452 0.3189846E+03
40 1.487268 3.410859 -1.518453 0.3190473E+03
41 -0.206159 -3.699332 3.799493 0.3194027E+03
42 0.204530 -3.705092 -3.807348 0.3195510E+03
43 -0.215156 3.698820 -3.808958 0.3195509E+03
44 0.220556 3.700156 3.799505 0.3194013E+03
45 3.701499 -3.794325 -0.212491 0.3194000E+03
46 3.694712 3.795477 0.202553 0.3194034E+03
47 -3.702984 3.822997 -0.197734 0.3195513E+03
48 -3.694327 -3.794049 0.216037 0.3194036E+03
49 -3.810636 0.211286 -3.704223 0.3195493E+03
50 -3.792641 -0.208116 3.689685 0.3194030E+03
51 3.810275 0.209165 3.711958 0.3195515E+03
52 3.797876 -0.213977 -3.698074 0.3194041E+03
53 -0.002727 -0.009843 0.001928 0.4276078E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
54 1.702275 -1.756076 0.527393 0.4882870E-01 0.1994071E+00 0.9703595E-01 0.2254227E+01 0.1250991E-01 0.5196406E-01 -0.5407634E-01 -0.2112281E-02
60 -1.709202 -1.745882 -0.524707 0.4963871E-01 0.2027056E+00 0.1009922E+00 0.2279196E+01 0.1254091E-01 0.5303451E-01 -0.5539261E-01 -0.2358106E-02
62 -1.702631 1.774133 0.548981 0.4135132E-01 0.1747224E+00 0.6979666E-01 0.1950205E+01 0.9476092E-02 0.4331808E-01 -0.4295557E-01 0.3625097E-03
63 -2.966619 -2.029104 -0.851582 0.1301228E+00 0.5109133E+00 0.8790244E+00 0.4506662E+01 0.2572431E-01 0.1810903E+00 -0.2344522E+00 -0.5336195E-01
66 -3.025311 -0.868285 -1.967863 0.1419527E+00 0.5541256E+00 0.1042620E+01 0.4803720E+01 0.5961459E-01 0.2032653E+00 -0.2679991E+00 -0.6473387E-01
67 -3.147390 3.272177 -0.047255 0.2419624E+00 0.8607976E+00 0.3091518E+01 0.7521285E+01 0.2456873E-02 0.4132289E+00 -0.6112584E+00 -0.1980295E+00
69 -2.786240 -0.563931 1.764222 0.1440318E+00 0.6072644E+00 0.1170402E+01 0.4490893E+01 0.9816787E-02 0.2148424E+00 -0.2778686E+00 -0.6302628E-01
73 0.539819 -2.752804 -1.847156 0.1131591E+00 0.4728223E+00 0.6765938E+00 0.3858314E+01 0.6714131E-02 0.1548161E+00 -0.1914266E+00 -0.3661051E-01
74 -2.901100 -0.021492 -0.049223 0.5370201E-02 0.2158203E-01 0.6376846E-03 0.5258216E+00 0.3141705E+01 0.4069851E-02 -0.2744194E-02 0.1325657E-02
75 -3.238395 -0.058097 3.145868 0.2525133E+00 0.9204321E+00 0.3444959E+01 0.7552576E+01 0.1357313E-02 0.4430567E+00 -0.6560055E+00 -0.2129487E+00
76 -3.263725 0.068145 -3.142097 0.2413271E+00 0.8623929E+00 0.3084695E+01 0.7474549E+01 0.2591505E-02 0.4123154E+00 -0.6090325E+00 -0.1967172E+00
77 -2.818378 0.579245 -1.784844 0.1526992E+00 0.6395688E+00 0.1297483E+01 0.4700244E+01 0.3128723E-01 0.2318502E+00 -0.3038082E+00 -0.7195800E-01
79 -3.007961 0.864928 1.948290 0.1499649E+00 0.5893699E+00 0.1198153E+01 0.4949270E+01 0.4601011E-01 0.2197679E+00 -0.2921934E+00 -0.7242546E-01
82 0.059430 0.052790 -2.901052 0.5264869E-02 0.2119647E-01 0.6060123E-03 0.5179990E+00 0.4348137E+01 0.3990234E-02 -0.2681351E-02 0.1308883E-02
83 -2.033725 -0.831079 -2.962626 0.1116516E+00 0.4326126E+00 0.6121024E+00 0.4123717E+01 0.2576611E-01 0.1464342E+00 -0.1847154E+00 -0.3828111E-01
85 -2.760014 1.862543 -0.547463 0.1095550E+00 0.4540115E+00 0.6267945E+00 0.3807147E+01 0.1035976E-01 0.1476889E+00 -0.1818750E+00 -0.3418607E-01
86 -1.954821 -3.014286 -0.862644 0.1470427E+00 0.5785480E+00 0.1149352E+01 0.4879174E+01 0.4488956E-01 0.2140429E+00 -0.2834487E+00 -0.6940586E-01
87 -1.766222 -2.797419 0.573870 0.1510913E+00 0.6380459E+00 0.1299868E+01 0.4629067E+01 0.1265386E-01 0.2294059E+00 -0.2993003E+00 -0.6989439E-01
89 -2.747389 -1.826947 0.548212 0.1375201E+00 0.5784819E+00 0.1058163E+01 0.4364494E+01 0.6776467E-02 0.2016128E+00 -0.2586052E+00 -0.5699237E-01
92 -1.791672 2.810625 -0.562616 0.1436144E+00 0.6008973E+00 0.1135167E+01 0.4516578E+01 0.2496395E-01 0.2132329E+00 -0.2762414E+00 -0.6300855E-01
93 -1.965503 3.032885 0.876680 0.1469430E+00 0.5751118E+00 0.1126480E+01 0.4902779E+01 0.6321490E-01 0.2133372E+00 -0.2828965E+00 -0.6955928E-01
94 -1.779619 -0.526850 -1.698235 0.4319846E-01 0.1822727E+00 0.7753385E-01 0.2010660E+01 0.1459974E-01 0.4564913E-01 -0.4573009E-01 -0.8095856E-04
95 -1.825170 -0.549062 2.744749 0.1340250E+00 0.5641069E+00 0.1000755E+01 0.4287736E+01 0.9522010E-02 0.1947987E+00 -0.2485707E+00 -0.5377197E-01
96 -1.854045 0.552427 -2.752360 0.1162557E+00 0.4808119E+00 0.7119789E+00 0.3968825E+01 0.6743683E-02 0.1596461E+00 -0.1990892E+00 -0.3944310E-01
97 -1.734561 0.538512 1.709765 0.4859865E-01 0.1984935E+00 0.9584420E-01 0.2246849E+01 0.1183848E-01 0.5166495E-01 -0.5370653E-01 -0.2041578E-02
100 -2.017064 0.853627 2.966141 0.1377345E+00 0.5417514E+00 0.9958662E+00 0.4672518E+01 0.3078014E-01 0.1957645E+00 -0.2560912E+00 -0.6032669E-01
107 -0.553713 -1.713765 -1.759013 0.4234177E-01 0.1790707E+00 0.7393386E-01 0.1979415E+01 0.1163333E-01 0.4461409E-01 -0.4446050E-01 0.1535875E-03
109 1.747226 0.520651 -1.705693 0.4833870E-01 0.1973799E+00 0.9472423E-01 0.2239418E+01 0.1335720E-01 0.5131400E-01 -0.5328301E-01 -0.1969013E-02
111 -0.849154 -2.973548 -2.030418 0.1267826E+00 0.4933091E+00 0.8123529E+00 0.4469512E+01 0.3833482E-01 0.1740870E+00 -0.2248467E+00 -0.5075970E-01
113 -0.861301 1.959996 3.010321 0.1445481E+00 0.5689925E+00 0.1106524E+01 0.4821630E+01 0.4086740E-01 0.2091434E+00 -0.2760386E+00 -0.6689526E-01
115 -0.563831 -1.776116 2.786668 0.1466872E+00 0.6190933E+00 0.1218456E+01 0.4541273E+01 0.1109259E-01 0.2203269E+00 -0.2858804E+00 -0.6555356E-01
116 -0.481474 -0.476362 -0.465087 0.1884461E+00 0.5231150E+00 0.1419860E+01 0.8159454E+01 0.2225249E-02 0.2650330E+00 -0.3992873E+00 -0.1342543E+00
117 0.047092 -2.896832 0.041324 0.5533467E-02 0.2215516E-01 0.6705441E-03 0.5384356E+00 0.3265930E+01 0.4189574E-02 -0.2840358E-02 0.1349217E-02
118 -0.836767 2.971013 2.027810 0.1253704E+00 0.4936131E+00 0.8114173E+00 0.4384142E+01 0.2040205E-01 0.1724384E+00 -0.2214736E+00 -0.4903516E-01
122 -0.464185 0.466731 0.478693 0.1866875E+00 0.5161201E+00 0.1387152E+01 0.8141815E+01 0.2879201E-02 0.2611098E+00 -0.3931895E+00 -0.1320797E+00
125 0.047381 -3.152395 -3.255188 0.2417990E+00 0.8625165E+00 0.3093434E+01 0.7497848E+01 0.8864258E-03 0.4132118E+00 -0.6107945E+00 -0.1975827E+00
127 -0.055169 -3.153963 3.246902 0.2524296E+00 0.9209684E+00 0.3444846E+01 0.7544011E+01 0.1287480E-02 0.4429862E+00 -0.6557303E+00 -0.2127441E+00
128 -0.045432 0.046890 2.899792 0.5510558E-02 0.2208949E-01 0.6640263E-03 0.5363153E+00 0.3688082E+01 0.4175203E-02 -0.2828035E-02 0.1347169E-02
129 -0.515086 1.702498 1.756656 0.4847402E-01 0.1978315E+00 0.9539559E-01 0.2244741E+01 0.1515814E-01 0.5147526E-01 -0.5349265E-01 -0.2017391E-02
130 -0.571420 1.779534 -2.809377 0.1461891E+00 0.6113506E+00 0.1178975E+01 0.4572789E+01 0.2538781E-01 0.2183742E+00 -0.2839107E+00 -0.6553651E-01
131 0.473137 0.457874 -0.468728 0.1870956E+00 0.5179519E+00 0.1396879E+01 0.8142599E+01 0.2635552E-02 0.2620534E+00 -0.3946189E+00 -0.1325654E+00
132 -0.032037 2.894370 0.013844 0.5285357E-02 0.2124730E-01 0.6148422E-03 0.5201157E+00 0.3475578E+01 0.4001678E-02 -0.2691530E-02 0.1310148E-02
134 0.856620 -2.971853 2.022669 0.1365443E+00 0.5362816E+00 0.9757386E+00 0.4652389E+01 0.2938758E-01 0.1933382E+00 -0.2526060E+00 -0.5926781E-01
137 3.006744 0.860107 -1.955949 0.1433681E+00 0.5658870E+00 0.1089642E+01 0.4782311E+01 0.3863582E-01 0.2070748E+00 -0.2726779E+00 -0.6560306E-01
138 0.580803 1.771257 2.810175 0.1581771E+00 0.6637139E+00 0.1424996E+01 0.4803285E+01 0.1849968E-01 0.2434526E+00 -0.3209767E+00 -0.7752414E-01
139 0.864503 1.963331 -3.017843 0.1384421E+00 0.5419775E+00 0.9893027E+00 0.4710631E+01 0.5506641E-01 0.1967069E+00 -0.2579195E+00 -0.6121254E-01
140 0.532599 1.700363 -1.763767 0.4175963E-01 0.1761360E+00 0.7136420E-01 0.1966495E+01 0.9120652E-02 0.4378810E-01 -0.4354221E-01 0.2458933E-03
145 0.559080 2.749144 1.833874 0.1385017E+00 0.5824445E+00 0.1075390E+01 0.4386488E+01 0.7206240E-02 0.2035277E+00 -0.2614442E+00 -0.5791654E-01
146 0.827847 2.960475 -2.025867 0.1193886E+00 0.4657379E+00 0.7119241E+00 0.4282949E+01 0.3298275E-01 0.1607368E+00 -0.2050391E+00 -0.4430232E-01
147 0.562246 -1.786909 -2.801257 0.1312770E+00 0.5519326E+00 0.9402628E+00 0.4233582E+01 0.1361482E-01 0.1893492E+00 -0.2407153E+00 -0.5136610E-01
149 0.539013 -1.715594 1.746258 0.4897004E-01 0.2005297E+00 0.9795167E-01 0.2252433E+01 0.1155842E-01 0.5224160E-01 -0.5435078E-01 -0.2109177E-02
150 0.869744 -1.960187 3.019210 0.1517115E+00 0.5964427E+00 0.1228674E+01 0.4985884E+01 0.4903742E-01 0.2233152E+00 -0.2975197E+00 -0.7420453E-01
153 1.708039 1.736605 -0.537695 0.4781222E-01 0.1952868E+00 0.9218636E-01 0.2222482E+01 0.1291064E-01 0.5063204E-01 -0.5244236E-01 -0.1810328E-02
154 1.770114 2.788966 0.566264 0.1433449E+00 0.6050151E+00 0.1160227E+01 0.4471818E+01 0.1054447E-01 0.2135657E+00 -0.2758777E+00 -0.6231195E-01
155 1.951671 3.008327 -0.865546 0.1534404E+00 0.6027984E+00 0.1258760E+01 0.5027367E+01 0.4811027E-01 0.2267368E+00 -0.3027739E+00 -0.7603717E-01
156 1.847088 0.544216 2.770891 0.1155696E+00 0.4822417E+00 0.7080228E+00 0.3918210E+01 0.6325379E-02 0.1591038E+00 -0.1976472E+00 -0.3854337E-01
158 2.897694 0.038948 -0.017180 0.5437149E-02 0.2185378E-01 0.6519750E-03 0.5301173E+00 0.3348945E+01 0.4125008E-02 -0.2786571E-02 0.1338437E-02
159 2.022934 0.843475 -2.971420 0.1346904E+00 0.5296095E+00 0.9486098E+00 0.4604881E+01 0.2970771E-01 0.1898845E+00 -0.2473665E+00 -0.5748207E-01
160 2.968522 -2.019498 0.845436 0.1272010E+00 0.4992268E+00 0.8351538E+00 0.4440850E+01 0.2126631E-01 0.1755791E+00 -0.2263515E+00 -0.5077240E-01
161 1.775376 -2.793107 -0.575071 0.1583955E+00 0.6645683E+00 0.1427767E+01 0.4808151E+01 0.1813115E-01 0.2439007E+00 -0.3216594E+00 -0.7775866E-01
162 1.962599 -3.010758 0.867632 0.1456876E+00 0.5734020E+00 0.1125561E+01 0.4847580E+01 0.4292897E-01 0.2113842E+00 -0.2794178E+00 -0.6803367E-01
164 3.020023 -0.867032 1.976222 0.1441870E+00 0.5649576E+00 0.1081222E+01 0.4835862E+01 0.6255887E-01 0.2079953E+00 -0.2747513E+00 -0.6675592E-01
165 2.798228 -0.571524 -1.768670 0.1473401E+00 0.6213742E+00 0.1229774E+01 0.4558217E+01 0.1054206E-01 0.2215773E+00 -0.2878110E+00 -0.6623374E-01
167 2.797709 0.566136 1.796564 0.1392596E+00 0.5865490E+00 0.1068622E+01 0.4395592E+01 0.2023300E-01 0.2051844E+00 -0.2637316E+00 -0.5854716E-01
168 3.151237 -3.244075 -0.069565 0.2520343E+00 0.9192608E+00 0.3432761E+01 0.7538306E+01 0.2732272E-02 0.4419463E+00 -0.6540775E+00 -0.2121311E+00
169 2.748413 1.831988 0.555268 0.1309255E+00 0.5486336E+00 0.9468825E+00 0.4240052E+01 0.1271190E-01 0.1883654E+00 -0.2395724E+00 -0.5120701E-01
170 2.969511 2.012926 -0.846709 0.1391028E+00 0.5475891E+00 0.1018361E+01 0.4699501E+01 0.3168156E-01 0.1984897E+00 -0.2600820E+00 -0.6159239E-01
171 3.149759 3.242055 0.053778 0.2525076E+00 0.9194239E+00 0.3442687E+01 0.7560575E+01 0.1538258E-02 0.4428779E+00 -0.6558998E+00 -0.2130219E+00
172 3.242856 -0.069877 -3.153501 0.2525238E+00 0.9200885E+00 0.3444593E+01 0.7555923E+01 0.1237554E-02 0.4430196E+00 -0.6560172E+00 -0.2129975E+00
173 3.257131 0.057182 3.159320 0.2421926E+00 0.8617449E+00 0.3098314E+01 0.7524933E+01 0.1066102E-02 0.4138146E+00 -0.6121931E+00 -0.1983784E+00
174 -3.146106 -3.242696 0.069736 0.2521468E+00 0.9214683E+00 0.3441778E+01 0.7525843E+01 0.1305833E-02 0.4425291E+00 -0.6546912E+00 -0.2121620E+00
175 -2.965603 2.034182 0.837624 0.1232223E+00 0.4798352E+00 0.7620574E+00 0.4381974E+01 0.3551633E-01 0.1675819E+00 -0.2152050E+00 -0.4762311E-01
176 -0.867103 -1.966532 -3.024397 0.1508950E+00 0.5890079E+00 0.1191370E+01 0.5003611E+01 0.6825086E-01 0.2209666E+00 -0.2946812E+00 -0.7371462E-01
177 -0.561384 2.749669 -1.851882 0.1185466E+00 0.4923991E+00 0.7459257E+00 0.4003544E+01 0.6440157E-02 0.1642058E+00 -0.2053117E+00 -0.4110597E-01
178 0.079080 3.149596 3.249415 0.2522147E+00 0.9191555E+00 0.3436073E+01 0.7548168E+01 0.1789514E-02 0.4422734E+00 -0.6547579E+00 -0.2124845E+00
179 -0.068920 3.143521 -3.256667 0.2419146E+00 0.8608025E+00 0.3090789E+01 0.7518762E+01 0.2170748E-02 0.4131408E+00 -0.6110810E+00 -0.1979402E+00
180 -0.542651 -2.759492 1.830239 0.1307065E+00 0.5490986E+00 0.9465360E+00 0.4224655E+01 0.1103878E-01 0.1881728E+00 -0.2390709E+00 -0.5089812E-01
181 0.468521 -0.485075 0.470666 0.1864571E+00 0.5158527E+00 0.1383457E+01 0.8129287E+01 0.2679670E-02 0.2607052E+00 -0.3924473E+00 -0.1317421E+00
182 1.835104 -0.560143 -2.754858 0.1410937E+00 0.5922341E+00 0.1116019E+01 0.4449375E+01 0.8490795E-02 0.2085003E+00 -0.2689421E+00 -0.6044180E-01
183 1.764185 -0.547365 1.716585 0.4177466E-01 0.1766164E+00 0.7151731E-01 0.1962322E+01 0.1125753E-01 0.4387683E-01 -0.4359956E-01 0.2772764E-03
184 2.028448 -0.842262 2.978549 0.1223435E+00 0.4760551E+00 0.7503046E+00 0.4364396E+01 0.3426019E-01 0.1659131E+00 -0.2128124E+00 -0.4689929E-01
185 2.759366 -1.826421 -0.550738 0.1345602E+00 0.5648260E+00 0.1007934E+01 0.4310816E+01 0.1010875E-01 0.1955902E+00 -0.2499739E+00 -0.5438371E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
55 -1.655705 -0.517721 0.546059 0.9234645E-02 0.3583701E-01 0.1039702E-02 0.7815950E+00 -0.1462928E+01 0.7139919E-02 -0.5320586E-02 0.1819333E-02
56 -2.907310 0.184811 0.151735 0.5309704E-02 0.2190706E-01 0.5230786E-03 0.5083306E+00 -0.2425230E+01 0.4115177E-02 -0.2753590E-02 0.1361587E-02
57 -0.147760 0.146696 2.891250 0.5501449E-02 0.2248084E-01 0.5944546E-03 0.5255281E+00 -0.3993359E+01 0.4239069E-02 -0.2857929E-02 0.1381140E-02
59 -0.166151 2.887978 0.150366 0.5266835E-02 0.2169865E-01 0.5402673E-03 0.5063258E+00 -0.3288878E+01 0.4074215E-02 -0.2723769E-02 0.1350446E-02
64 -0.527072 -0.538669 1.654699 0.9185533E-02 0.3576368E-01 0.1035748E-02 0.7762679E+00 -0.1462942E+01 0.7117371E-02 -0.5293823E-02 0.1823548E-02
65 -2.889234 -0.153559 -0.178368 0.5352044E-02 0.2206791E-01 0.5565097E-03 0.5113498E+00 -0.3247674E+01 0.4148170E-02 -0.2779361E-02 0.1368808E-02
70 -0.531806 -1.668639 0.535125 0.9132701E-02 0.3551191E-01 0.1016254E-02 0.7742916E+00 -0.1457455E+01 0.7064342E-02 -0.5250707E-02 0.1813635E-02
71 -0.530129 1.665634 -0.540766 0.8456523E-02 0.3268336E-01 0.8778889E-03 0.7400702E+00 -0.1480308E+01 0.6455058E-02 -0.4739278E-02 0.1715781E-02
72 0.509400 -1.668460 -0.552185 0.8943441E-02 0.3460875E-01 0.9849266E-03 0.7672468E+00 -0.1481207E+01 0.6874518E-02 -0.5096850E-02 0.1777669E-02
78 -1.680534 0.559058 -0.513863 0.8395976E-02 0.3245354E-01 0.8645854E-03 0.7364384E+00 -0.1478956E+01 0.6404758E-02 -0.4696131E-02 0.1708627E-02
81 -2.150824 1.418066 1.049502 0.2747035E-01 0.1097712E+00 0.1562796E-01 0.1569995E+01 -0.3092961E+01 0.2547604E-01 -0.2350929E-01 0.1966754E-02
84 -1.754052 1.744390 -1.756735 0.1187212E-01 0.5958646E-01 0.2362394E-02 0.7145176E+00 -0.1245401E+01 0.1170506E-01 -0.8513502E-02 0.3191556E-02
88 -1.068595 -2.163355 -1.400557 0.2777828E-01 0.1116006E+00 0.1636269E-01 0.1573218E+01 -0.3274164E+01 0.2591560E-01 -0.2393105E-01 0.1984547E-02
90 -1.311768 2.177491 1.144664 0.2770971E-01 0.1127689E+00 0.1816555E-01 0.1550519E+01 -0.6073487E+01 0.2608025E-01 -0.2396827E-01 0.2111976E-02
98 -1.255958 1.197299 2.175712 0.2965338E-01 0.1221769E+00 0.2191872E-01 0.1602313E+01 -0.8782348E+01 0.2851973E-01 -0.2649522E-01 0.2024505E-02
99 0.540260 1.654338 0.525291 0.8975151E-02 0.3509243E-01 0.9846378E-03 0.7611484E+00 -0.1448634E+01 0.6961677E-02 -0.5150247E-02 0.1811429E-02
101 -2.183229 -1.126715 -1.330865 0.2843557E-01 0.1161815E+00 0.1905803E-01 0.1571253E+01 -0.5303497E+01 0.2696985E-01 -0.2489433E-01 0.2075518E-02
102 -0.181504 -0.185857 -2.907098 0.5179212E-02 0.2145191E-01 0.4876571E-03 0.4980275E+00 -0.2205575E+01 0.4020470E-02 -0.2677963E-02 0.1342508E-02
103 0.518539 -0.559684 -1.660977 0.8734928E-02 0.3376759E-01 0.9322951E-03 0.7560410E+00 -0.1474349E+01 0.6691668E-02 -0.4941439E-02 0.1750229E-02
104 1.666779 -0.542973 -0.519689 0.9021033E-02 0.3525380E-01 0.9916433E-03 0.7641308E+00 -0.1446088E+01 0.6998071E-02 -0.5182692E-02 0.1815379E-02
105 -1.736952 -1.742979 1.729307 0.1235380E-01 0.6236659E-01 0.2581595E-02 0.7294497E+00 -0.1243098E+01 0.1228999E-01 -0.8988323E-02 0.3301662E-02
106 -0.181760 -2.896329 -0.195859 0.5444202E-02 0.2254451E-01 0.5363278E-03 0.5149867E+00 -0.2187148E+01 0.4241174E-02 -0.2846220E-02 0.1394954E-02
108 -1.397196 -1.074052 -2.167279 0.2684586E-01 0.1077921E+00 0.1587036E-01 0.1538703E+01 -0.4028262E+01 0.2487620E-01 -0.2280435E-01 0.2071841E-02
119 -0.538805 0.526189 -1.670875 0.8542593E-02 0.3305506E-01 0.8956558E-03 0.7442030E+00 -0.1477486E+01 0.6534163E-02 -0.4804561E-02 0.1729602E-02
120 0.558620 0.502780 1.679997 0.8643454E-02 0.3361976E-01 0.9117783E-03 0.7461579E+00 -0.1458241E+01 0.6648529E-02 -0.4892118E-02 0.1756411E-02
121 0.143674 0.137023 -2.895392 0.5259771E-02 0.2154779E-01 0.5547446E-03 0.5087313E+00 -0.4689388E+01 0.4048049E-02 -0.2709152E-02 0.1338898E-02
124 0.192036 -0.183262 2.903825 0.5423587E-02 0.2246798E-01 0.5363066E-03 0.5134839E+00 -0.2224724E+01 0.4225370E-02 -0.2833744E-02 0.1391626E-02
126 0.157701 -2.888278 0.155531 0.5520839E-02 0.2258397E-01 0.5918972E-03 0.5262048E+00 -0.3595399E+01 0.4259153E-02 -0.2872313E-02 0.1386839E-02
133 1.663328 0.517050 0.548647 0.8761422E-02 0.3404337E-01 0.9435067E-03 0.7537111E+00 -0.1469088E+01 0.6743014E-02 -0.4975186E-02 0.1767828E-02
135 1.042136 2.150417 -1.415467 0.2743636E-01 0.1095948E+00 0.1551352E-01 0.1569280E+01 -0.3041571E+01 0.2543184E-01 -0.2346498E-01 0.1966861E-02
136 1.413572 -1.058652 2.165165 0.2747425E-01 0.1097667E+00 0.1559037E-01 0.1570431E+01 -0.3065120E+01 0.2547700E-01 -0.2351232E-01 0.1964685E-02
141 0.143789 2.895158 -0.166009 0.5246631E-02 0.2159401E-01 0.5209414E-03 0.5055305E+00 -0.2727819E+01 0.4053854E-02 -0.2709204E-02 0.1344650E-02
142 2.172680 1.253327 -1.189487 0.2940830E-01 0.1210348E+00 0.2146450E-01 0.1595216E+01 -0.8512397E+01 0.2821732E-01 -0.2617595E-01 0.2041370E-02
143 1.737720 1.736138 1.760044 0.1220742E-01 0.6151473E-01 0.2518487E-02 0.7250038E+00 -0.1251508E+01 0.1211072E-01 -0.8842761E-02 0.3267960E-02
144 1.109399 1.339642 -2.170431 0.2781653E-01 0.1125559E+00 0.1751670E-01 0.1563447E+01 -0.4431325E+01 0.2609162E-01 -0.2404426E-01 0.2047360E-02
148 1.747449 -1.741622 -1.739310 0.1218013E-01 0.6132105E-01 0.2504692E-02 0.7245868E+00 -0.1254277E+01 0.1207153E-01 -0.8812789E-02 0.3258737E-02
152 1.190929 -2.180458 1.271984 0.2974884E-01 0.1224910E+00 0.2198234E-01 0.1606790E+01 -0.8361144E+01 0.2861589E-01 -0.2660903E-01 0.2006860E-02
157 2.895064 -0.178578 0.199018 0.5366152E-02 0.2234057E-01 0.5356179E-03 0.5073301E+00 -0.2317015E+01 0.4195679E-02 -0.2806217E-02 0.1389462E-02
163 2.171714 -1.128099 1.336363 0.2805176E-01 0.1142587E+00 0.1848098E-01 0.1561915E+01 -0.5474816E+01 0.2647905E-01 -0.2439342E-01 0.2085629E-02
166 2.891545 0.154895 -0.132699 0.5423904E-02 0.2223237E-01 0.5739533E-03 0.5189761E+00 -0.3562331E+01 0.4186147E-02 -0.2814203E-02 0.1371944E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
58 -1.105226 -1.117569 1.109147 0.5431745E-02 0.2115956E-01 0.1612584E-03 0.5466033E+00 -0.6544119E-01 0.4008504E-02 -0.2727120E-02 0.1281385E-02
61 -1.120815 1.110699 -1.107713 0.5002474E-02 0.1929697E-01 0.1362823E-03 0.5225150E+00 -0.6458745E-01 0.3636285E-02 -0.2448327E-02 0.1187958E-02
68 -0.016372 -2.326730 -0.023608 0.4818236E-02 0.1963950E-01 0.1859117E-03 0.4822764E+00 -0.3295277E+00 0.3667903E-02 -0.2425931E-02 0.1241972E-02
80 -2.327929 0.049632 0.010384 0.4664251E-02 0.1904381E-01 0.1748681E-03 0.4711535E+00 -0.3367937E+00 0.3547825E-02 -0.2334697E-02 0.1213128E-02
91 1.099778 -1.116146 -1.118581 0.5267284E-02 0.2043285E-01 0.1515946E-03 0.5377685E+00 -0.1464432E+00 0.3863315E-02 -0.2618416E-02 0.1244898E-02
110 -0.022642 -0.023553 -2.326636 0.4564865E-02 0.1859618E-01 0.1674046E-03 0.4654818E+00 -0.3616253E+00 0.3460038E-02 -0.2271030E-02 0.1189007E-02
112 1.113221 1.085925 1.127142 0.5197107E-02 0.2022111E-01 0.1486001E-03 0.5313870E+00 -0.1193667E+00 0.3817903E-02 -0.2580529E-02 0.1237374E-02
114 0.000205 2.322210 -0.023862 0.4608923E-02 0.1882708E-01 0.1711756E-03 0.4671926E+00 -0.3082327E+00 0.3504341E-02 -0.2301912E-02 0.1202428E-02
123 0.035412 -0.019855 2.322061 0.4768285E-02 0.1946596E-01 0.1803336E-03 0.4781979E+00 -0.3267837E+00 0.3632185E-02 -0.2397879E-02 0.1234306E-02
151 2.323960 -0.012482 0.030412 0.4729391E-02 0.1937415E-01 0.1801837E-03 0.4739500E+00 -0.3102099E+00 0.3611624E-02 -0.2379711E-02 0.1231913E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 149 1 13 2.375979 2.377702 30
2 115 1 24 1.920169 1.920596 25
3 180 1 26 1.966378 1.966745 25
4 150 1 33 1.919569 1.920229 28
5 134 1 39 1.961458 1.962135 27
6 127 1 41 1.724669 1.724674 23
7 107 2 14 2.415962 2.417538 27
8 147 2 21 1.939974 1.940543 27
9 73 2 28 2.001084 2.001723 26
10 176 2 36 1.897630 1.898385 24
11 111 2 37 1.967895 1.968717 23
12 125 2 42 1.713992 1.714006 22
13 140 3 15 2.422495 2.424048 31
14 130 3 23 1.898064 1.898677 28
15 177 3 25 1.982935 1.983502 24
16 139 3 34 1.931440 1.932254 26
17 146 3 40 1.992292 1.993214 29
18 179 3 43 1.713895 1.713908 21
19 129 4 16 2.380168 2.381893 32
20 138 4 22 1.891552 1.892004 28
21 145 4 27 1.943416 1.943781 28
22 113 4 35 1.938407 1.939095 25
23 118 4 38 1.995313 1.995993 28
24 178 4 44 1.725027 1.725032 23
25 54 5 13 2.377509 2.379210 30
26 185 5 18 1.954885 1.955240 25
27 161 5 28 1.891111 1.891555 27
28 160 5 29 1.990148 1.990816 28
29 162 5 39 1.935232 1.935914 26
30 168 5 45 1.725283 1.725287 22
31 153 6 15 2.385960 2.387744 31
32 169 6 20 1.966098 1.966509 25
33 154 6 27 1.928965 1.929406 27
34 170 6 31 1.953665 1.954329 25
35 155 6 40 1.915200 1.915855 27
36 171 6 46 1.724586 1.724591 23
37 62 7 16 2.426245 2.427816 30
38 85 7 19 2.014707 2.015329 27
39 92 7 25 1.904889 1.905501 25
40 175 7 32 1.979517 1.980401 25
41 93 7 38 1.907316 1.908076 27
42 67 7 47 1.713783 1.713798 25
43 60 8 14 2.370335 2.372094 30
44 89 8 17 1.946354 1.946735 25
45 87 8 26 1.908642 1.909062 26
46 63 8 30 1.981001 1.981669 28
47 86 8 37 1.931951 1.932635 25
48 174 8 48 1.725075 1.725078 22
49 94 9 14 2.407223 2.409066 27
50 77 9 19 1.880629 1.881213 27
51 96 9 23 1.991280 1.991866 25
52 66 9 30 1.921698 1.922503 28
53 83 9 36 2.020649 2.021441 26
54 76 9 49 1.714726 1.714739 23
55 97 10 16 2.379825 2.381523 27
56 69 10 17 1.927388 1.927821 27
57 95 10 24 1.956369 1.956748 26
58 79 10 32 1.924184 1.924868 27
59 100 10 35 1.957831 1.958498 26
60 75 10 50 1.724576 1.724580 22
61 183 11 13 2.422088 2.423588 27
62 167 11 20 1.916498 1.917053 27
63 156 11 22 1.992509 1.993096 27
64 164 11 29 1.915142 1.915935 27
65 184 11 33 1.982437 1.983313 25
66 173 11 51 1.713426 1.713439 22
67 109 12 15 2.381476 2.383181 27
68 165 12 18 1.918549 1.918980 27
69 182 12 21 1.936473 1.936901 25
70 137 12 31 1.941408 1.942101 28
71 159 12 34 1.966938 1.967602 26
72 172 12 52 1.724563 1.724568 22
73 181 13 53 1.696842 1.696845 23
74 116 14 53 1.692324 1.692327 23
75 131 15 53 1.695314 1.695318 23
76 122 16 53 1.696294 1.696298 23
77 74 17 19 3.263826 3.274135 35
78 158 18 20 3.259430 3.269563 35
79 82 21 23 3.271021 3.283751 35
80 128 22 24 3.256102 3.268048 35
81 132 25 27 3.272553 3.281730 35
82 117 26 28 3.254421 3.265840 35

Timing

Factor
Cpu 218463.25
System 358.14
Elapsed 220061.72


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