Benchmarks

Laptop: Time-dependent Hartree-Fock linear response calculation of one excited state of DAPI using the def2-SVP basis set takes 18 minutes on Intel Core i5 (2.3 GHz).

High Performance Computing Cluster: Hartree-Fock single point calculation of a TiO2 cluster (495 atoms) using the def2-SV(P) basis set takes 15 hours 4 minutes on 20 nodes with 32 cores per node (Intel Xeon Gold 6130).

High Performance Computing Cluster: Hartree-Fock single point calculation of C3free (834 atoms) using the def2-SVP basis set takes 71 minutes on 20 nodes with 32 cores per node (Intel Xeon Gold 6130).

! Titanium oxide nanoparticle (Ti_165 O_330)
! Hartree-Fock / def2-SV(P)
! 8580 contracted and 18810 primitive basis functions
! SCF energy: -164686.3573149880 a.u.

@jobs
task: scf
@end

@method settings
basis: def2-sv(p)
@end

@molecule
charge: 0
multiplicity: 1
xyz:
O     21.06985828     19.00218613     29.11044685
Ti    17.21384917     17.12453019     34.18454953
Ti    17.06354227     15.36037261     36.52644006
O     17.12611145     17.14748358     36.41317713
O     17.12732777     15.30604943     38.74519794
O     16.97223163     15.34244158     34.70478321
O     17.23258525     16.96790317     32.37974007
O     15.30503708     15.02796306     37.07403453
Ti    20.76952346     17.06998453     34.15649127
Ti    18.97780355     17.17966495     31.71095011
Ti    20.90631327     15.36530417     36.54511300
O     20.84055982     17.15205508     36.40155560
O     18.99349426     17.40081284     34.24899178
O     20.84306436     15.29413697     38.74458297
O     21.00049378     15.30535334     34.73141341
O     18.94900572     17.16961031     29.94605056
O     20.68285584     16.72605148     32.39216101
O     18.98159193     14.88917288     36.99871453
O     22.67308266     15.04152580     37.07961525
Ti    17.21400617     20.87962783     34.18627406
Ti    16.86386500     19.00116770     36.65357043
O     17.12578912     20.85507253     36.41509610
O     17.01548194     19.00049815     38.73045941
O     16.64940782     19.00197362     34.65349290
O     17.23318412     21.03682068     32.38139990
O     15.08493106     19.00108346     37.14195359
Ti    19.51802555     19.00228883     29.56855238
Ti    20.76909370     20.93438298     34.15831685
Ti    18.97780403     20.82453164     31.71152087
Ti    21.15271082     19.00135399     36.58769124
O     19.32179526     19.00212917     31.62466488
O     20.84045338     20.85077892     36.40369466
O     18.99337316     20.60269321     34.25161413
O     20.96817028     19.00061754     38.69599846
O     21.32577123     19.00220217     34.60592024
O     18.94931194     20.83511702     29.94666044
O     20.68207544     21.27869670     32.39401595
O     18.96935473     19.00108907     37.09187426
O     22.90663670     19.00134994     37.11187083
Ti    17.06363717     22.64213777     36.52984396
O     17.12743007     22.69467750     38.74928303
O     16.97237102     22.66133034     34.70818002
O     15.30539408     22.97481340     37.07827240
Ti    20.90583065     22.63743555     36.54856480
O     20.84263595     22.70681354     38.74867378
O     20.99994220     22.69856081     34.73483791
O     18.98136774     23.11326615     37.00301148
O     22.67234904     22.96158864     37.08383142
Ti    13.48280871     13.25202060     43.68625592
Ti    13.27498581     11.54192253     46.06907935
O     13.32620821     13.34430821     45.92722451
O     13.44888551     11.37037512     48.35716687
O     13.17037155     11.49397457     44.24460133
O     13.39447575     13.18307498     41.86394415
O     11.55899604     11.14332370     46.72562114
Ti    17.13858474     13.06702160     43.74666957
Ti    15.15405032     13.49194773     41.29076766
Ti    17.08606489     11.44466583     46.06154671
O     17.10408510     13.22371693     45.81253568
O     15.25958064     13.36437361     43.49692170
O     17.14969787     11.05168727     48.11352038
O     17.08680012     11.28930090     44.23293709
O     15.04211930     13.41457364     39.46563691
O     17.07567462     12.99570605     41.73495833
O     15.19001783     11.11544572     46.51160314
Ti    20.84270629     13.06763299     43.74285625
Ti    18.98778770     13.40013974     41.32676491
Ti    20.90152799     11.44512606     46.05802686
O     20.88203783     13.22406339     45.80953495
O     18.99021030     13.23442739     43.36055581
O     20.84154009     11.05176804     48.11020423
O     20.89612298     11.28988419     44.22944221
O     18.98278264     13.23066083     39.49033344
O     20.90209075     12.99790015     41.73185786
O     18.99406373     11.11832135     46.44343545
Ti    24.49984227     13.25258019     43.67835533
Ti    22.82512892     13.49136360     41.28736878
Ti    24.71286950     11.54295118     46.05995267
O     24.66118539     13.34569754     45.91713611
O     22.72235105     13.36316343     43.49105673
O     24.54256528     11.37034095     48.34854183
O     24.81403145     11.49430374     44.23571933
O     22.93438702     13.41184914     39.46364318
O     24.58615317     13.18343140     41.85641741
O     22.79847440     11.11674971     46.50509405
O     26.42993364     11.14500522     46.71370715
Ti    13.38631312     17.09948000     43.71800099
Ti    13.16206237     15.26470136     46.12778832
O     13.28893603     17.13223831     45.73732279
O     13.32088382     15.37203337     48.21730371
O     13.02991009     15.18605922     44.14034022
O     13.20417011     17.08870510     41.88169232
O     11.37433988     15.31807051     46.64013275
Ti    15.34334382     15.16741962     38.89522240
Ti    17.14278163     17.06002453     43.69426657
Ti    14.96855539     17.14298551     41.36741630
Ti    17.07604179     15.25531566     46.06996199
O     15.27488010     15.26811781     41.11118673
O     17.07637571     17.09982745     45.73434280
O     15.14627772     17.12943551     43.42676914
O     17.12571973     15.25305500     48.10912382
O     17.11917352     15.16255554     44.15076850
O     14.84718702     17.08607532     39.35783863
O     17.06770069     17.13186976     41.78839211
O     15.18432245     15.22298932     46.54677227
Ti    18.98318835     14.99775431     38.98538733
Ti    20.83834354     17.05965805     43.69179233
Ti    18.98897446     17.16828211     41.31694137
Ti    20.91069808     15.25498021     46.06717489
O     18.98575468     15.15879071     41.06683998
O     20.90969744     17.09968405     45.73098728
O     18.99051635     17.09206519     43.38660194
O     20.86452491     15.25319221     48.10589176
O     20.86393785     15.16237344     44.14752424
O     18.99309037     17.10135583     39.41745844
O     20.91071958     17.12854840     41.78542999
O     18.99367165     15.18400766     46.49722087
Ti    22.63098406     15.16661844     38.89714197
Ti    24.59476599     17.10118420     43.70654627
Ti    23.00675075     17.14514594     41.35856326
Ti    24.82406927     15.26619354     46.11716342
O     22.70606656     15.26898960     41.10574142
O     24.69505694     17.13339631     45.72605377
O     22.83425635     17.13322944     43.41858171
O     24.66922220     15.37399378     48.20708116
O     24.95181303     15.18781577     44.12899878
O     23.12437351     17.08739418     39.34778539
O     24.77195520     17.09444674     41.86912166
O     22.80301559     15.22306781     46.54019834
O     26.61265640     15.32054360     46.62641791
Ti    13.38656945     20.89680663     43.72056344
Ti    13.09859776     18.99648187     46.14873423
O     13.28974937     20.86111514     45.74000141
O     13.25702252     18.99496434     48.23835022
O     12.95324160     18.99791762     44.10868289
O     13.20449430     20.90960140     41.88425132
O     11.32302250     18.99635664     46.67803007
Ti    15.24397165     19.00063587     38.96629210
Ti    17.14285087     20.93558617     43.69703573
Ti    14.96888535     20.85561756     41.36980070
Ti    17.05585773     18.99598970     46.09933108
O     15.12049088     18.99948665     40.99507040
O     17.07632743     20.89280499     45.73688744
O     15.14654259     20.86697815     43.42918213
O     17.10663650     18.99484523     48.11945448
O     17.08164542     18.99745616     44.14067298
O     14.84732760     20.91473871     39.36002320
O     17.06775628     20.86590046     41.79084075
O     15.15089046     18.99564229     46.57267834
Ti    18.99764620     19.00050221     38.89241384
Ti    20.83817715     20.93601035     43.69456316
Ti    18.98892731     20.82995096     41.31920281
Ti    20.92975154     18.99603058     46.09586806
O     18.99268807     18.99926035     41.04869455
O     20.90967669     20.89302588     45.73352164
O     18.99046327     20.90370767     43.38902316
O     20.88272522     18.99487446     48.11620183
O     20.89910873     18.99748135     44.13745815
O     18.99299861     20.89898887     39.41977585
O     20.91057122     20.86933178     41.78789362
O     18.99334592     18.99565756     46.52249010
Ti    22.73082853     19.00076382     38.94888094
Ti    24.59443805     20.89528371     43.70909493
Ti    23.00632948     20.85368664     41.36095845
Ti    24.88738561     18.99658450     46.13895444
O     22.84635850     18.99960235     40.97557206
O     24.69416996     20.86014887     45.72870982
O     22.83391557     20.86331923     43.42099675
O     24.73274840     18.99511293     48.22815017
O     25.03063546     18.99801070     44.09721799
O     23.12409560     20.91367569     39.34997575
O     24.77154163     20.90412968     41.87166200
O     22.83564198     18.99572796     46.56623503
O     26.66393818     18.99653974     46.66488789
Ti    13.48351462     24.74383698     43.69375302
Ti    13.16223703     22.72823905     46.13319538
O     13.32626308     24.64851083     45.93508977
O     13.32095220     22.61974259     48.22307448
O     13.03006343     22.80942953     44.14557676
O     13.39544370     24.81559922     41.87148387
O     11.37474987     22.67299410     46.64541045
Ti    15.34359159     22.83374947     38.89940061
Ti    17.13870509     24.92817856     43.75508783
Ti    15.15471013     24.50664767     41.29728766
Ti    17.07634178     22.73673348     46.07554540
O     15.27521198     22.73063570     41.11560851
O     17.10398199     24.76870348     45.82079827
O     15.26016293     24.63068139     43.50453154
O     17.12593626     22.73479459     48.11460361
O     17.11970265     22.83233470     44.15631612
O     15.04271226     24.58597304     39.47224450
O     17.07579475     25.00240652     41.74278878
O     15.18451914     22.76882940     46.55267806
Ti    18.98300654     23.00322048     38.99013313
Ti    20.84240342     24.92762515     43.75125035
Ti    18.98767557     24.59816197     41.33369444
Ti    20.91026791     22.73714777     46.07275249
O     18.98559993     22.83978696     41.07139973
O     20.88196951     24.76841654     45.81778446
O     18.99012623     24.76149100     43.36796074
O     20.86416378     22.73477654     48.11134859
O     20.86325152     22.83257373     44.15306853
O     18.98258582     24.76967143     39.49737086
O     20.90177608     25.00029690     41.73966393
O     18.99359751     22.80779610     46.50291904
Ti    22.63044603     22.83474250     38.90129558
Ti    24.49898069     24.74340738     43.68580955
Ti    22.82426653     24.50740082     41.29389163
Ti    24.82376580     22.72691864     46.12256728
O     22.70548623     22.72994952     41.11017492
O     24.66099045     24.64727203     45.92502766
O     22.72160349     24.63196006     43.49865799
O     24.66904444     22.61799681     48.21284762
O     24.95154700     22.80785061     44.13420842
O     22.93357115     24.58885135     39.47024144
O     24.58499765     24.81543068     41.86392487
O     22.80268377     22.76889106     46.54610966
O     26.61212388     22.67077765     46.63165230
Ti    13.27665770     26.45097875     46.07941026
O     13.44993318     26.61344712     48.36965476
O     13.17223467     26.50113421     44.25493873
O     11.56197044     26.85159263     46.73707733
Ti    17.08637694     26.54741771     46.07246162
O     17.15028562     26.93766686     48.12555276
O     17.08678136     26.70528621     44.24414701
O     15.19049239     26.87675566     46.52396356
Ti    20.90100058     26.54701476     46.06892931
O     20.84071838     26.93763573     48.12222906
O     20.89594272     26.70475579     44.24063676
O     18.99395025     26.87270378     46.45480140
Ti    24.71100477     26.45009264     46.07026792
O     24.54130997     26.61362725     48.36101141
O     24.81200647     26.50091281     44.24603383
O     22.79778882     26.87555752     46.51741772
O     26.42673884     26.85021333     46.72512655
Ti    11.68128528     11.67845925     48.51832749
Ti    13.25324478     13.48195363     53.34828680
Ti    11.54269933     13.27417446     50.96585071
O     11.14088630     11.55891728     50.31007830
O     13.18462506     13.39373445     55.17075544
O     11.49511355     13.17037424     52.79066271
O     11.38062852     13.44713532     48.67942570
O     13.34542974     13.32398517     51.10831691
Ti    15.34316940     11.54988376     48.58189501
Ti    17.10094330     13.38556353     53.31609201
Ti    15.26573029     13.16101415     50.90698805
O     15.32093553     11.37343427     50.39530990
O     17.09036695     13.20346531     55.15250035
O     15.18776826     13.02888172     52.89428735
O     15.36959861     13.31913006     48.81668339
O     17.13361218     13.28871911     51.29680077
Ti    18.99604040     11.47904871     48.52833561
Ti    20.89836951     13.38599033     53.31340669
Ti    18.99783435     13.09762735     50.88567389
O     18.99762866     11.32199832     50.35668397
O     20.91153360     13.20398047     55.14975327
O     18.99941563     12.95240330     52.92553615
O     18.99626642     13.25576994     48.79610299
O     20.86253791     13.28934160     51.29401352
Ti    22.64875750     11.55031932     48.57589780
Ti    24.74547284     13.48311704     53.34025726
Ti    22.72978076     13.16141051     50.90103675
O     22.67356611     11.37395068     50.38935021
O     24.81719202     13.39514220     55.16256792
O     22.81081324     13.02948409     52.88859804
O     22.62281220     13.31960137     48.81075774
O     24.64999372     13.32493038     51.09936657
Ti    26.31036236     11.67991942     48.50663834
Ti    26.45261333     13.27606790     50.95460202
O     26.85491735     11.56171741     50.29740385
O     26.50274554     13.17226559     52.77926822
O     26.60964454     13.44870659     48.66530411
Ti    11.55200375     15.34225814     48.45328091
Ti    13.06851534     17.13773579     53.28786058
Ti    11.44564917     17.08515773     50.97327673
Ti    13.49350479     15.15321921     55.74357759
O     11.11550055     15.18883858     50.52284332
O     12.99733335     17.07498548     55.29946068
O     11.29065753     17.08577741     52.80184493
O     13.41629051     15.04150594     57.56874589
O     13.36597089     15.25874325     53.53751431
O     11.05286285     17.14868274     48.92127065
O     13.22476468     17.10282037     51.22175473
Ti    15.30025095     15.29887877     48.51728251
Ti    17.06141060     17.14206675     53.33992320
Ti    15.25655616     17.07513802     50.96429134
Ti    17.14456108     14.96774395     55.66661846
O     15.22393103     15.18316599     50.48757277
O     17.13343028     17.06709341     55.24572959
O     15.16386208     17.11847793     52.88349413
O     17.08778170     14.84668063     57.67610225
O     17.13072951     15.14557969     53.60739084
O     15.25579181     17.12462112     48.92531912
O     17.10105552     17.07548733     51.29985079
O     15.26967837     15.27420137     55.92295595
Ti    18.99526899     15.26427035     48.52245664
Ti    20.93697761     17.14231210     53.33684956
Ti    18.99721280     17.05487671     50.93467314
Ti    20.85747162     14.96833321     55.66404368
O     18.99701916     15.15012127     50.46151770
O     20.86738425     17.06732029     55.24306834
O     18.99883167     17.08097099     52.89330716
O     20.91664031     14.84699844     57.67372854
O     20.86855615     15.14601778     53.60478499
O     18.99573041     17.10548613     48.91433786
O     20.89411677     17.07556972     51.29702015
O     19.00120564     15.11966316     56.03859767
Ti    22.69055962     15.29924818     48.51132436
Ti    24.92953908     17.13829662     53.27874196
Ti    22.73801248     17.07559440     50.95826433
Ti    24.50837436     15.15443192     55.73659013
O     22.77032443     15.18361903     50.48122991
O     25.00408292     17.07557261     55.29101852
O     22.83373574     17.11924693     52.87749091
O     24.58775774     15.04257725     57.56165146
O     24.63216920     15.25980579     53.52938523
O     22.73499832     17.12500738     48.91931517
O     24.77012141     17.10307741     51.21286581
O     22.73241869     15.27509717     55.91817214
Ti    26.43849601     15.34353271     48.43992699
Ti    26.54882215     17.08577531     50.96135376
O     26.87873315     15.18969667     50.50968486
O     26.70666097     17.08637672     52.78963950
O     26.93874494     17.14953751     48.90820059
Ti    11.48028591     18.99484268     48.50632248
Ti    13.06906994     20.84199352     53.29157756
Ti    11.44618177     20.90051005     50.97660547
Ti    13.40171093     18.98712764     55.70758332
O     11.11948410     18.99299135     50.59145166
O     12.99949153     20.90141173     55.30253209
O     11.29121381     20.89538952     52.80516981
O     13.23239032     18.98250282     57.54405190
O     13.23573629     18.98944779     53.67377470
O     11.05298305     20.84027366     48.92445332
O     13.22513264     20.88137807     51.22471540
Ti    15.26543229     18.99406441     48.51175350
Ti    17.06096767     20.83764092     53.34231110
Ti    15.25614562     20.90972127     50.96689605
Ti    17.16985495     18.98827003     55.71715784
O     15.18468630     18.99264715     50.53703746
O     17.13010860     20.91003038     55.24862765
O     15.16365366     20.86308150     52.88659855
O     17.10300811     18.99268052     57.61662754
O     17.09345597     18.98983619     53.64747789
O     15.25514981     20.86337136     48.92831066
O     17.10080541     20.90881626     51.30298492
O     15.16035250     18.98534493     55.96735200
Ti    18.99499467     18.99397147     48.51694284
Ti    20.93725428     20.83759513     53.33924115
Ti    18.99714720     20.92888622     50.93792646
Ti    20.83147535     18.98836213     55.71472331
O     18.99682851     18.99238720     50.51124181
O     20.87073024     20.91003177     55.24593116
O     18.99871480     20.89842326     52.89633172
O     20.90055066     18.99253960     57.61415828
O     20.90508051     18.98990932     53.64481759
O     18.99568758     20.88179439     48.91753421
O     20.89417113     20.90872600     51.30021177
O     19.00081844     18.99222203     55.98533133
Ti    22.72442291     18.99417815     48.50509987
Ti    24.92879116     20.84199046     53.28240000
Ti    22.73824791     20.90947080     50.96089928
Ti    24.59965872     18.98738346     55.70011494
O     22.80926351     18.99276498     50.53082177
O     25.00153227     20.90146615     55.29409944
O     22.83376471     20.86270322     52.88057632
O     24.77124754     18.98262479     57.53643224
O     24.76278942     18.98975574     53.66577087
O     22.73558010     20.86321799     48.92229275
O     24.76958023     20.88136193     51.21584733
O     22.84130261     18.98506343     55.96250725
Ti    26.51010640     18.99506050     48.49341309
Ti    26.54814699     20.90035650     50.96470009
O     26.87387053     18.99324840     50.57894808
O     26.70591671     20.89553881     52.79298289
O     26.93862946     20.83988958     48.91138254
Ti    11.55189454     22.64742815     48.45872813
Ti    13.25384984     24.49898866     53.35598570
Ti    11.54391027     24.71174529     50.97445450
Ti    13.49312378     22.82446212     55.74723959
O     11.11724628     22.79751371     50.52911364
O     13.18520261     24.58538273     55.17802625
O     11.49550474     24.81259721     52.79886737
O     13.41372587     22.93373693     57.57105459
O     13.36471397     22.72154925     53.54337557
O     11.37626373     24.54170172     48.68668958
O     13.34682606     24.66080751     51.11756373
Ti    15.30037852     22.68950663     48.52277079
Ti    17.10239892     24.59394412     53.32745920
Ti    15.26723216     24.82309479     50.91693477
Ti    17.14668290     23.00608379     55.67568260
O     15.22397031     22.80206718     50.49372200
O     17.09598542     24.77118594     55.16494784
O     15.18927067     24.95104600     52.90513497
O     17.08901089     23.12392707     57.68684620
O     17.13450510     22.83346633     53.61563670
O     15.37306234     24.66845554     48.82660786
O     17.13452409     24.69355437     51.30777091
O     15.27069118     22.70528110     55.92879791
Ti    18.99519711     22.72344253     48.52865344
Ti    20.89642232     24.59377436     53.32471531
Ti    18.99759986     24.88647433     50.89485700
Ti    20.85490451     23.00571292     55.67304053
O     18.99696432     22.83462319     50.46751496
O     20.90516685     24.77088825     55.16215290
O     18.99914777     25.02999246     52.93652163
O     20.91504995     23.12387286     57.68428653
O     20.86443972     22.83327794     53.61289499
O     18.99609264     24.73180127     48.80561685
O     20.86120111     24.69323560     51.30500168
O     19.00098709     22.84556047     56.05896025
Ti    22.69028989     22.68933152     48.51679854
Ti    24.74446783     24.49839752     53.34786574
Ti    22.72788986     24.82295163     50.91101511
Ti    24.50850289     22.82382966     55.74008743
O     22.76994070     22.80182118     50.48744559
O     24.81656309     24.58443536     55.16979855
O     22.80889851     24.95092021     52.89944353
O     24.58993976     22.93316067     57.56377169
O     24.63293920     22.72108504     53.53500562
O     22.61914882     24.66815420     48.82068364
O     24.64824663     24.66025954     51.10854915
O     22.73108918     22.70506370     55.92381859
Ti    26.43850267     22.64652289     48.44531242
Ti    26.45105116     24.71023946     50.96322215
O     26.87670023     22.79710179     50.51601556
O     26.50192656     24.81131891     52.78747291
O     26.61388259     24.54049867     48.67243464
Ti    11.68174745     26.31007678     48.52845269
O     11.14417447     26.42834564     50.32089493
Ti    15.34430126     26.43789393     48.59423369
O     15.32249810     26.61156097     50.40786721
Ti    18.99591684     26.50912024     48.54031425
O     18.99738020     26.66299251     50.36885541
Ti    22.64742191     26.43761146     48.58819050
O     22.67163889     26.61124705     50.40186971
Ti    26.30972521     26.30894871     48.51672801
O     26.85136629     26.42587096     50.30823591
Ti    15.16911764     15.34284262     58.13873902
Ti    17.12673470     17.21177907     62.84860457
Ti    15.36200670     17.06278663     60.50749397
O     15.02926541     15.30450391     59.95995086
O     16.97094727     17.22881736     64.65382873
O     15.34433964     16.97143439     62.32913633
O     15.30754973     17.12687068     58.28875618
O     17.14916566     17.12457113     60.62040233
Ti    19.00244590     15.24332692     58.06718422
Ti    20.88089951     17.21228997     62.84683157
Ti    19.00306678     16.86319387     60.37946624
O     19.00313053     15.08408375     59.89132480
O     21.03691825     17.23019608     64.65211073
O     19.00385704     16.64727703     62.37944866
O     19.00238280     17.01491119     58.30314257
O     20.85708222     17.12488175     60.61844100
Ti    22.83558267     15.34338436     58.13446340
Ti    22.64415312     17.06320835     60.50413295
O     22.97689707     15.30506209     59.95557304
O     22.66297948     16.97165884     62.32572126
O     22.69661198     17.12720807     58.28463058
Ti    14.99948935     18.98283757     58.04883490
Ti    17.07188315     20.76724563     62.87921746
Ti    15.36762291     20.90529921     60.48966620
Ti    17.18159800     18.97341273     65.32352085
O     14.89106949     18.98096558     60.03565524
O     16.72598856     20.67829140     64.64296241
O     15.30778972     20.99889406     62.30348298
O     17.17193082     18.94334741     67.08855292
O     17.40351884     18.99120902     62.78553778
O     15.29620156     20.84248949     58.28996910
O     17.15428008     20.83905770     60.63299593
Ti    19.00217474     18.99731733     58.14163782
Ti    20.93624253     20.76690383     62.87696086
Ti    19.00316663     21.15230778     60.44739580
Ti    20.82544940     18.97408067     65.32299807
O     19.00268310     18.96806343     59.94210646
O     21.28157380     20.67816555     64.64068907
O     19.00390362     21.32440081     62.42961017
O     20.83626019     18.94446702     67.08763477
O     20.60313919     18.99139323     62.78211524
O     19.00255843     20.96772764     58.33862319
O     20.85224697     20.83883399     60.63053468
O     19.00347897     19.32220120     65.41008564
Ti    23.00485239     18.98274288     58.04375406
Ti    22.63881293     20.90502305     60.48582141
O     23.11518613     18.98103399     60.03106740
O     22.69990585     20.99848331     62.29967768
O     22.70797127     20.84221107     58.28533661
Ti    15.16842761     22.63035479     58.13773140
O     15.04370790     22.67210260     59.95536667
Ti    19.00232449     22.73030896     58.08579961
O     19.00315448     22.90598449     59.92304736
Ti    22.83596157     22.62999058     58.13304517
O     22.96292962     22.67155206     59.95056821
Ti    19.00381515     19.51341889     67.46687026
O     19.00492484     21.06337101     67.93159494
@end