1*********************************************************** 2*********************************************************** 3 4 This calculation was performed by OpenMX Ver. 3.7.33 5 using 64 MPI processes and 1 OpenMP threads. 6 7 Sat Mar 5 15:43:52 2016 8 9*********************************************************** 10*********************************************************** 11 12# 13# File Name 14# 15 16System.CurrrentDirectory ./ # default=./ 17System.Name lead-r-8zgnr 18level.of.stdout 1 # default=1 (1-3) 19level.of.fileout 0 # default=1 (0-2) 20 21# 22# Definition of Atomic Species 23# 24 25Species.Number 2 26<Definition.of.Atomic.Species 27 C C5.0-s2p1 C_CA13 28 H H5.0-s2 H_CA13 29Definition.of.Atomic.Species> 30 31 32NEGF.output_hks true 33NEGF.filename.hks lead-r-8zgnr.hks 34 35 36# 37# Atoms 38# 39 40Atoms.Number 36 41Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU 42<Atoms.SpeciesAndCoordinates 43 1 C 0.0000005 0.7140385 6.1011879 1.5000000 2.5000000 44 2 C 0.0000004 2.1457201 6.1013117 1.5000000 2.5000000 45 3 C -0.0000002 4.9766306 6.1012146 1.5000000 2.5000000 46 4 C 0.0000001 6.3942050 6.1013979 1.5000000 2.5000000 47 5 C 0.0000001 9.2258519 6.1013977 1.5000000 2.5000000 48 6 C 0.0000004 10.6434033 6.1012143 1.5000000 2.5000000 49 7 C -0.0000004 13.4742418 6.1013119 1.5000000 2.5000000 50 8 C -0.0000004 14.9059644 6.1011875 1.5000000 2.5000000 51 9 C 0.0000005 0.0361626 7.3212037 1.5000000 2.5000000 52 10 C 0.0000005 0.7140385 8.5411879 1.5000000 2.5000000 53 11 C 0.0000004 2.1457201 8.5413117 1.5000000 2.5000000 54 12 C 0.0000001 2.8501725 7.3213209 1.5000000 2.5000000 55 13 C -0.0000001 4.2700744 7.3212023 1.5000000 2.5000000 56 14 C -0.0000002 4.9766306 8.5412146 1.5000000 2.5000000 57 15 C 0.0000001 6.3942050 8.5413979 1.5000000 2.5000000 58 16 C 0.0000001 7.1014018 7.3214044 1.5000000 2.5000000 59 17 C -0.0000001 8.5186603 7.3214042 1.5000000 2.5000000 60 18 C 0.0000001 9.2258519 8.5413977 1.5000000 2.5000000 61 19 C 0.0000004 10.6434033 8.5412143 1.5000000 2.5000000 62 20 C 0.0000003 11.3499296 7.3212020 1.5000000 2.5000000 63 21 C -0.0000002 12.7697977 7.3213211 1.5000000 2.5000000 64 22 C -0.0000004 13.4742418 8.5413119 1.5000000 2.5000000 65 23 C -0.0000004 14.9059644 8.5411875 1.5000000 2.5000000 66 24 C -0.0000004 15.5838921 7.3212032 1.5000000 2.5000000 67 25 H 0.0000003 -1.0818549 7.3212134 0.5000000 0.5000000 68 26 H -0.0000005 16.7019089 7.3212129 0.5000000 0.5000000 69 27 C 0.0000005 0.0361626 9.7612037 1.5000000 2.5000000 70 28 C 0.0000001 2.8501725 9.7613209 1.5000000 2.5000000 71 29 C -0.0000001 4.2700744 9.7612023 1.5000000 2.5000000 72 30 C 0.0000001 7.1014018 9.7614044 1.5000000 2.5000000 73 31 C -0.0000001 8.5186603 9.7614042 1.5000000 2.5000000 74 32 C 0.0000003 11.3499296 9.7612020 1.5000000 2.5000000 75 33 C -0.0000002 12.7697977 9.7613211 1.5000000 2.5000000 76 34 C -0.0000004 15.5838921 9.7612032 1.5000000 2.5000000 77 35 H 0.0000003 -1.0818549 9.7612134 0.5000000 0.5000000 78 36 H -0.0000005 16.7019089 9.7612129 0.5000000 0.5000000 79Atoms.SpeciesAndCoordinates> 80Atoms.UnitVectors.Unit Ang # Ang|AU 81<Atoms.UnitVectors 82 0.000 0.000 4.88 83 10.000 0.000 0.000 84 0.000 27.000 0.000 85Atoms.UnitVectors> 86 87 88# 89# SCF or Electronic System 90# 91 92 93scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE 94scf.SpinPolarization on # On|Off|NC 95scf.ElectronicTemperature 300.0 # default=300 (K) 96scf.energycutoff 120.0 # default=150 (Ry) 97#scf.Ngrid 140 140 100 # about=200 (Ry) 98scf.maxIter 1000 # default=40 99scf.EigenvalueSolver Band # DC|GDC|Cluster|Band 100scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr 101scf.Kgrid 201 1 1 # means n1 x n2 x n3 102scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk 103scf.Kerker.factor 10.0 # default=1 104scf.Init.Mixing.Weight 0.100 # default=0.30 105scf.Min.Mixing.Weight 0.01 # default=0.001 106scf.Max.Mixing.Weight 0.105 # default=0.40 107scf.Mixing.History 40 # default=5 108scf.Mixing.StartPulay 10 # default=6 109scf.Mixing.EveryPulay 1 # default=6 110scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) 111 112# 113# MD or Geometry Optimization 114# 115 116MD.Type Nomd # Opt|EF|BFGS|RF|DIIS 117MD.Opt.DIIS.History 18 # default=3 118MD.Opt.StartDIIS 6 # default=5 119MD.Opt.EveryDIIS 5 # default=10 120MD.maxIter 2000 # 121MD.Opt.criterion 1.0e-4 # default=1.0e-4 (a.u.) 122 123 124# 125# Band dispersion 126# 127 128Band.dispersion off # on|off, default=off 129<Band.KPath.UnitCell 130 0.000 0.000 4.88 131 10.000 0.000 0.000 132 0.000 27.000 0.000 133Band.KPath.UnitCell> 134 135Band.Nkpath 1 136<Band.kpath 137 601 0.0 0.0 0.0 0.5 0.0 0.0 G X 138Band.kpath> 139 140 141# 142# DOS and PDOS 143# 144 145Dos.fileout off # on|off, default=off 146Dos.Erange -20.0 20.0 # default = -20 20 147Dos.Kgrid 601 1 1 # default = Kgrid1 Kgrid2 Kgrid3 148 149DosGauss.fileout off 150DosGauss.Num.Mesh 4000 151DosGauss.Width 0.01 152 153 154 155*********************************************************** 156*********************************************************** 157 158 Required cutoff energy (Ryd) for 3D-grids = 120.0000 159 Used cutoff energy (Ryd) for 3D-grids = 118.8399, 113.2041, 122.8343 160 Num. of grids of a-, b-, and c-axes = 32, 64, 180 161 162 Num.Grid1. 32 163 Num.Grid2. 64 164 Num.Grid3. 180 165 166 167 Cell_Volume = 8891.603609688427 (Bohr^3) 168 GridVol = 0.024120018472 (Bohr^3) 169 Cell vectors (bohr) of the grid cell (gtv) 170 gtv_a = 0.000000000000, 0.000000000000, 0.288183213258 171 gtv_b = 0.295269685715, 0.000000000000, 0.000000000000 172 gtv_c = 0.000000000000, 0.283458898287, 0.000000000000 173 |gtv_a| = 0.288183213258 174 |gtv_b| = 0.295269685715 175 |gtv_c| = 0.283458898287 176 177*********************************************************** 178*********************************************************** 179 180 181*********************************************************** 182*********************************************************** 183 SCF history at MD= 1 184*********************************************************** 185*********************************************************** 186 187 SCF= 1 NormRD= 1.000000000000 Uele= -50.509598189169 188 SCF= 2 NormRD= 14.576651493812 Uele= -53.381884105505 189 SCF= 3 NormRD= 14.529833629048 Uele= -53.489478157808 190 SCF= 4 NormRD= 14.048039769514 Uele= -54.608617151921 191 SCF= 5 NormRD= 13.605738216178 Uele= -55.638069729779 192 SCF= 6 NormRD= 13.198160672508 Uele= -56.586035608403 193 SCF= 7 NormRD= 12.821271601979 Uele= -57.459646133110 194 SCF= 8 NormRD= 12.471489534110 Uele= -58.265574692763 195 SCF= 9 NormRD= 12.145721096358 Uele= -59.009872647771 196 SCF= 10 NormRD= 8.367491849707 Uele= -59.698023780617 197 SCF= 11 NormRD= 5.539542683807 Uele= -69.619173010658 198 SCF= 12 NormRD= 4.516362195559 Uele= -72.568404423468 199 SCF= 13 NormRD= 3.091755109187 Uele= -71.114999633297 200 SCF= 14 NormRD= 2.220319381677 Uele= -71.145682654107 201 SCF= 15 NormRD= 1.820778041430 Uele= -69.720095948364 202 SCF= 16 NormRD= 0.858846683762 Uele= -69.378677818756 203 SCF= 17 NormRD= 0.326169564538 Uele= -69.883938729873 204 SCF= 18 NormRD= 0.274256451960 Uele= -70.116628529999 205 SCF= 19 NormRD= 0.189827709181 Uele= -69.678948610117 206 SCF= 20 NormRD= 0.065407318677 Uele= -69.659599303613 207 SCF= 21 NormRD= 0.058926644551 Uele= -69.671522689780 208 SCF= 22 NormRD= 0.037604880523 Uele= -69.673314047361 209 SCF= 23 NormRD= 0.021518096875 Uele= -69.686171797032 210 SCF= 24 NormRD= 0.011116003791 Uele= -69.712690128281 211 SCF= 25 NormRD= 0.004752967359 Uele= -69.716479458525 212 SCF= 26 NormRD= 0.002275780475 Uele= -69.717359884019 213 SCF= 27 NormRD= 0.001577932884 Uele= -69.717464313541 214 SCF= 28 NormRD= 0.000820788341 Uele= -69.717404160005 215 SCF= 29 NormRD= 0.000389775607 Uele= -69.717361631561 216 SCF= 30 NormRD= 0.000128170769 Uele= -69.717285110041 217 SCF= 31 NormRD= 0.000021088601 Uele= -69.717236446170 218 SCF= 32 NormRD= 0.000002501122 Uele= -69.717229940725 219 SCF= 33 NormRD= 0.000001170731 Uele= -69.717228241919 220 SCF= 34 NormRD= 0.000000749381 Uele= -69.717227846755 221 SCF= 35 NormRD= 0.000000385163 Uele= -69.717227765744 222 SCF= 36 NormRD= 0.000000228328 Uele= -69.717227729452 223 SCF= 37 NormRD= 0.000000105284 Uele= -69.717227674353 224 SCF= 38 NormRD= 0.000000027687 Uele= -69.717227615655 225 SCF= 39 NormRD= 0.000000015757 Uele= -69.717227601314 226 SCF= 40 NormRD= 0.000000005497 Uele= -69.717227584122 227 SCF= 41 NormRD= 0.000000002811 Uele= -69.717227581095 228 SCF= 42 NormRD= 0.000000001606 Uele= -69.717227580221 229 230******************************************************* 231 Total energy (Hartree) at MD = 1 232******************************************************* 233 234 Uele. -69.717227580221 235 236 Ukin. 125.469846105153 237 UH0. -1516.967056882700 238 UH1. 1.304445060213 239 Una. -88.717147837422 240 Unl. -13.348769913899 241 Uxc0. -30.825020442301 242 Uxc1. -30.441795234748 243 Ucore. 1366.292384257100 244 Uhub. 0.000000000000 245 Ucs. 0.000000000000 246 Uzs. 0.000000000000 247 Uzo. 0.000000000000 248 Uef. 0.000000000000 249 UvdW 0.000000000000 250 Utot. -187.233114888604 251 252 Note: 253 254 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 255 256 Uene: band energy 257 Ukin: kinetic energy 258 UH0: electric part of screened Coulomb energy 259 UH1: difference electron-electron Coulomb energy 260 Una: neutral atom potential energy 261 Unl: non-local potential energy 262 Uxc0: exchange-correlation energy for alpha spin 263 Uxc1: exchange-correlation energy for beta spin 264 Ucore: core-core Coulomb energy 265 Uhub: LDA+U energy 266 Ucs: constraint energy for spin orientation 267 Uzs: Zeeman term for spin magnetic moment 268 Uzo: Zeeman term for orbital magnetic moment 269 Uef: electric energy by electric field 270 UvdW: semi-empirical vdW energy 271 272 (see also PRB 72, 045121(2005) for the energy contributions) 273 274 275 276 Chemical potential (Hartree) -0.178765986738 277 278*********************************************************** 279*********************************************************** 280 Eigenvalues (Hartree) of SCF KS-eq. 281*********************************************************** 282*********************************************************** 283 284 Chemical Potential (Hatree) = -0.17876598673761 285 Number of States = 131.99999999999997 286 Eigenvalues 287 Up-spin Down-spin 288 289 kloop=0 290 k1= -0.49751 k2= 0.00000 k3= 0.00000 291 292 1 -0.88710282478404 -0.88687890169653 293 2 -0.88628452539793 -0.88606087548848 294 3 -0.87750607416897 -0.87681725278603 295 4 -0.87668958194967 -0.87600143791423 296 5 -0.86225034150337 -0.86116979177325 297 6 -0.86143765872950 -0.86035803448419 298 7 -0.84129030581056 -0.83992814725520 299 8 -0.84048427345698 -0.83912320385391 300 9 -0.81477002923348 -0.81318282020731 301 10 -0.81397545968387 -0.81238955901695 302 11 -0.78354882961733 -0.78173645180310 303 12 -0.78277480686849 -0.78096412507730 304 13 -0.74932155787823 -0.74731925722772 305 14 -0.74858189605309 -0.74658146823682 306 15 -0.71759872541387 -0.71613041413248 307 16 -0.71689497216264 -0.71542587191039 308 17 -0.64536200231393 -0.64429024365293 309 18 -0.64526003208910 -0.64418934509258 310 19 -0.61097675669171 -0.60972035209950 311 20 -0.61068889154846 -0.60942558591754 312 21 -0.57820297260056 -0.57706564958529 313 22 -0.57730847189282 -0.57616680748475 314 23 -0.54988101495473 -0.54877943491731 315 24 -0.54851931010835 -0.54742562318633 316 25 -0.53923361311824 -0.53891126407379 317 26 -0.53808952407379 -0.53776901557593 318 27 -0.52641449846582 -0.52548180420686 319 28 -0.52552166069298 -0.52458655544502 320 29 -0.52223610196447 -0.52101230943337 321 30 -0.52070795667256 -0.51950783079567 322 31 -0.50438909945763 -0.50306321779876 323 32 -0.50390573330248 -0.50256114665543 324 33 -0.49410889516096 -0.49257420648537 325 34 -0.49241833724667 -0.49090474891290 326 35 -0.47435432763276 -0.47300321948661 327 36 -0.47432060181558 -0.47294940449747 328 37 -0.46808247373511 -0.46637977702416 329 38 -0.46634362112270 -0.46464734379657 330 39 -0.44888340129692 -0.44793064748907 331 40 -0.44718439570847 -0.44623339128461 332 41 -0.44074840102661 -0.43958361718002 333 42 -0.44068038139065 -0.43952409796619 334 43 -0.41105127663138 -0.41023042214245 335 44 -0.41087125493641 -0.41003690157234 336 45 -0.40383088400294 -0.40342244888605 337 46 -0.40293226946689 -0.40252443497010 338 47 -0.39689416178565 -0.39668556471035 339 48 -0.39607114496156 -0.39585408195710 340 49 -0.39435145572959 -0.39311342909080 341 50 -0.39345538347426 -0.39221883798700 342 51 -0.37871249274825 -0.37678247296886 343 52 -0.37782356745554 -0.37589597444559 344 53 -0.37702494432292 -0.37485923674590 345 54 -0.37647178910222 -0.37432764043742 346 55 -0.37575275244511 -0.37374981914535 347 56 -0.37513285052422 -0.37315265676828 348 57 -0.35716522461456 -0.35469152676258 349 58 -0.35628915571876 -0.35381906708763 350 59 -0.33018405986639 -0.32721143670383 351 60 -0.32932628414336 -0.32635854350853 352 61 -0.29884706961789 -0.29534715139066 353 62 -0.29800753747648 -0.29451207662294 354 63 -0.26518245791898 -0.26132971837426 355 64 -0.26434040935992 -0.26048275667557 356 65 -0.23434197745374 -0.23174244107911 357 66 -0.23343655833979 -0.23081425337457 358 67 -0.12739930350575 -0.12468666388721 359 68 -0.12648588573447 -0.12379496330769 360 69 -0.09188148548559 -0.08769837198207 361 70 -0.09092331541660 -0.08674200062972 362 71 -0.04906375281211 -0.04495449604330 363 72 -0.04793895470487 -0.04382032442761 364 73 -0.00503425737654 -0.00125046814318 365 74 -0.00369075679126 0.00010314075927 366 75 0.03731872201448 0.04072720496471 367 76 0.03887470845943 0.04229104955321 368 77 0.07538758361830 0.07825427233731 369 78 0.07711783688551 0.07998980242879 370 79 0.10635128948968 0.10831789213532 371 80 0.10820388111861 0.11017357076035 372 81 0.11285551825031 0.11619023212340 373 82 0.11305200951290 0.11639970341945 374 83 0.11359004655679 0.11692740263033 375 84 0.11377961070160 0.11712981131272 376 85 0.12708310560648 0.12776817649191 377 86 0.12900391594334 0.12969007809344 378 87 0.22266853483632 0.22285621295145 379 88 0.22282036285550 0.22301047072252 380 89 0.22846697412660 0.22880008777162 381 90 0.22873133820342 0.22906642536771 382 91 0.26916856504342 0.26983096336621 383 92 0.26946680532952 0.27013532060897 384 93 0.27294135150982 0.27363892096112 385 94 0.27333110331897 0.27404021509638 386 95 0.31654532953590 0.31762589407765 387 96 0.31725069680956 0.31834919227995 388 97 0.33122572553251 0.33179547922241 389 98 0.33204307754096 0.33261511365821 390 99 0.37051277237311 0.37069804364619 391 100 0.37074617899113 0.37095551032973 392 101 0.37495429579742 0.37645348986295 393 102 0.37625861680809 0.37776317863680 394 103 0.38336559890404 0.38461860988390 395 104 0.38416618942941 0.38535527362678 396 105 0.39109586004972 0.39194452299383 397 106 0.39261618203412 0.39347431656313 398 107 0.40651494611824 0.40729385671302 399 108 0.40786818704038 0.40870918435990 400 109 0.41412741804670 0.41488090115380 401 110 0.41542359402588 0.41553691031484 402 111 0.41673001842609 0.41719790869669 403 112 0.41701038610769 0.41812834663561 404 113 0.41746584307192 0.41840719518104 405 114 0.41983049457781 0.42076075893906 406 115 0.45431123461561 0.45837622124456 407 116 0.45539485119029 0.45967947619563 408 117 0.45629100949989 0.46030243816660 409 118 0.45738299768881 0.46163876356296 410 119 0.47713865453060 0.47759719357726 411 120 0.47899854950418 0.47947131045992 412 121 0.48733299001897 0.48842136216458 413 122 0.48825232179154 0.48934019193169 414 123 0.52676841169027 0.52822905789318 415 124 0.52735353248766 0.52882094780438 416 125 0.53211338065179 0.53240475729783 417 126 0.53284206132586 0.53313603932989 418 127 0.53949609549870 0.54057497912207 419 128 0.54029278035985 0.54137414253804 420 129 0.55327327289080 0.55481504307534 421 130 0.55422162614666 0.55576643597802 422 131 0.57095542389587 0.57229781486134 423 132 0.57158909532889 0.57293112536842 424 133 0.57631096441226 0.57793787258321 425 134 0.57745528796899 0.57908169868337 426 135 0.61449721292877 0.61577325847793 427 136 0.61576233651818 0.61703652480529 428 137 0.62284134736072 0.62371854835059 429 138 0.62366579308900 0.62454468941407 430 139 0.66123625899908 0.66221214929203 431 140 0.66255951299116 0.66353062252989 432 141 0.68304597708323 0.68389450713639 433 142 0.68388933334876 0.68473869851335 434 143 0.71551493739949 0.71583654074532 435 144 0.71639193766339 0.71677263322659 436 145 0.71644998837454 0.71702348858271 437 146 0.71806781750566 0.71870015346493 438 147 0.80736820109927 0.80829059812806 439 148 0.80935033930432 0.81027951827479 440 149 0.91845625618694 0.91973694708164 441 150 0.92051076143197 0.92180244995691 442 151 1.03641503530933 1.03782853220356 443 152 1.03731556961432 1.03871702432433 444 153 1.17991309818048 1.18126288406686 445 154 1.18167991357085 1.18300895350300 446 155 1.30869635320887 1.31001654446873 447 156 1.30969831936557 1.31101964302076 448 157 1.43906614203045 1.44039241229280 449 158 1.44327956873711 1.44460178572912 450 159 1.58426084386442 1.58558066859492 451 160 1.59205887515258 1.59337352084491 452 161 1.76455703621558 1.76586643930384 453 162 1.77630778762318 1.77761092865952 454 163 2.00527791279674 2.00656399142855 455 164 2.02149266516291 2.02277085286203 456 165 2.32013705476018 2.32123065889927 457 166 2.34123787731696 2.34232376847801 458 167 2.65148236554070 2.65197822255395 459 168 2.67686413899723 2.67735621873407 460 461 kloop=1 462 k1= -0.49254 k2= 0.00000 k3= 0.00000 463 464 1 -0.88791256063285 -0.88768836856051 465 2 -0.88545832497173 -0.88523495223859 466 3 -0.87831413013591 -0.87762464170305 467 4 -0.87586531564097 -0.87517785878647 468 5 -0.86305478572935 -0.86197332618828 469 6 -0.86061739842798 -0.85953871479448 470 7 -0.84208837050774 -0.84072514618142 471 8 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0.51342264375847 17613 122 0.52188022166249 0.52329363548007 17614 123 0.52707226509782 0.52715839999744 17615 124 0.53179958014153 0.53296905130210 17616 125 0.53576580328994 0.53760849211834 17617 126 0.53949310803794 0.54211016358275 17618 127 0.55448118386784 0.55601131967481 17619 128 0.55592560632771 0.55776662244555 17620 129 0.55669740715325 0.55812243810081 17621 130 0.58332328392897 0.58433569860315 17622 131 0.58441201836227 0.58480452100944 17623 132 0.60748558552711 0.60844700885164 17624 133 0.62009996062522 0.62083793651722 17625 134 0.62379705791451 0.62466970587415 17626 135 0.63264730289176 0.63414557840506 17627 136 0.65159286045999 0.65233735113336 17628 137 0.65858279371051 0.65984123183273 17629 138 0.66844037280563 0.66920215945058 17630 139 0.67511742367817 0.67543898512863 17631 140 0.67737819968660 0.67789077561629 17632 141 0.70990435063624 0.71023346728457 17633 142 0.73512417823288 0.73615116453174 17634 143 0.74324861346206 0.74374598997568 17635 144 0.75011989095431 0.75196078856768 17636 145 0.76957159582312 0.77043311866880 17637 146 0.77605216459705 0.77730335225452 17638 147 0.79316208879578 0.79353905775813 17639 148 0.79460633550152 0.79503729680317 17640 149 0.84898356938552 0.85004806527117 17641 150 0.84909325486448 0.85015267804127 17642 151 0.87563371843866 0.87782023481193 17643 152 0.87566612389007 0.87785321978412 17644 153 1.00534501066387 1.00758796512576 17645 154 1.02967211180853 1.03241562273466 17646 155 1.08673558761032 1.08747591236909 17647 156 1.09295433773602 1.09340945235607 17648 157 1.14787081214082 1.14997888933242 17649 158 1.17679678146539 1.17776154016805 17650 159 1.20096626913659 1.20193450067866 17651 160 1.24773026328909 1.25042452984620 17652 161 1.30509702320879 1.30564913974420 17653 162 1.33965010689247 1.34100449084467 17654 163 1.43478873765622 1.43575343159566 17655 164 1.78430005031511 1.78540060469705 17656 165 2.29674702918345 2.29807021414146 17657 166 2.98386388276534 2.98530061569839 17658 167 3.67732098470895 3.67840211503014 17659 168 4.04175671058095 4.04211859889723 17660 17661*********************************************************** 17662*********************************************************** 17663 Mulliken populations 17664*********************************************************** 17665*********************************************************** 17666 17667 Total spin moment (muB) 0.975933291 17668 17669 Up spin Down spin Sum Diff 17670 1 C 1.986098551 2.036206495 4.022305046 -0.050107944 17671 2 C 2.031425559 1.972162818 4.003588377 0.059262740 17672 3 C 1.997187094 2.004374016 4.001561110 -0.007186921 17673 4 C 2.002221711 1.998790723 4.001012433 0.003430988 17674 5 C 2.002220447 1.998789505 4.001009952 0.003430942 17675 6 C 1.997188874 2.004375770 4.001564645 -0.007186896 17676 7 C 2.031428774 1.972162692 4.003591466 0.059266081 17677 8 C 1.986089108 2.036199179 4.022288288 -0.050110071 17678 9 C 2.235928595 1.981794128 4.217722723 0.254134466 17679 10 C 1.986098551 2.036206495 4.022305046 -0.050107944 17680 11 C 2.031425559 1.972162818 4.003588377 0.059262740 17681 12 C 1.993183773 2.011689601 4.004873374 -0.018505827 17682 13 C 2.008431851 1.992999901 4.001431752 0.015431950 17683 14 C 1.997187094 2.004374016 4.001561110 -0.007186921 17684 15 C 2.002221711 1.998790723 4.001012433 0.003430988 17685 16 C 1.999557070 2.001417528 4.000974598 -0.001860459 17686 17 C 1.999557124 2.001417689 4.000974813 -0.001860565 17687 18 C 2.002220447 1.998789505 4.001009952 0.003430942 17688 19 C 1.997188874 2.004375770 4.001564645 -0.007186896 17689 20 C 2.008434659 1.993002424 4.001437084 0.015432235 17690 21 C 1.993184887 2.011690115 4.004875002 -0.018505229 17691 22 C 2.031428774 1.972162692 4.003591466 0.059266081 17692 23 C 1.986089108 2.036199179 4.022288288 -0.050110071 17693 24 C 2.235930796 1.981797815 4.217728611 0.254132980 17694 25 H 0.367957299 0.378573225 0.746530524 -0.010615926 17695 26 H 0.367957151 0.378573051 0.746530202 -0.010615900 17696 27 C 2.235928595 1.981794128 4.217722723 0.254134466 17697 28 C 1.993183773 2.011689601 4.004873374 -0.018505827 17698 29 C 2.008431851 1.992999901 4.001431752 0.015431950 17699 30 C 1.999557070 2.001417528 4.000974598 -0.001860459 17700 31 C 1.999557124 2.001417689 4.000974813 -0.001860565 17701 32 C 2.008434659 1.993002424 4.001437084 0.015432235 17702 33 C 1.993184887 2.011690115 4.004875002 -0.018505229 17703 34 C 2.235930796 1.981797815 4.217728611 0.254132980 17704 35 H 0.367957299 0.378573225 0.746530524 -0.010615926 17705 36 H 0.367957151 0.378573051 0.746530202 -0.010615900 17706 17707 Sum of MulP: up = 66.48797 down = 65.51203 17708 total= 132.00000 ideal(neutral)= 132.00000 17709 17710 17711 Decomposed Mulliken populations 17712 17713 1 C Up spin Down spin Sum Diff 17714 multiple 17715 s 0 0.352446352 0.360442137 0.712888488 -0.007995785 17716 sum over m 0.352446352 0.360442137 0.712888488 -0.007995785 17717 s 1 0.042992604 0.043071468 0.086064072 -0.000078865 17718 sum over m 0.042992604 0.043071468 0.086064072 -0.000078865 17719 sum over m+mul 0.395438955 0.403513605 0.798952560 -0.008074649 17720 px 0 0.493023626 0.521168657 1.014192283 -0.028145031 17721 py 0 0.544219568 0.549265871 1.093485439 -0.005046303 17722 pz 0 0.553416402 0.562258362 1.115674764 -0.008841960 17723 sum over m 1.590659596 1.632692890 3.223352486 -0.042033294 17724 sum over m+mul 1.590659596 1.632692890 3.223352486 -0.042033294 17725 17726 2 C Up spin Down spin Sum Diff 17727 multiple 17728 s 0 0.367282438 0.363496866 0.730779304 0.003785571 17729 sum over m 0.367282438 0.363496866 0.730779304 0.003785571 17730 s 1 0.043533958 0.043538080 0.087072037 -0.000004122 17731 sum over m 0.043533958 0.043538080 0.087072037 -0.000004122 17732 sum over m+mul 0.410816395 0.407034946 0.817851341 0.003781449 17733 px 0 0.526312293 0.475304112 1.001616405 0.051008180 17734 py 0 0.546192349 0.543762306 1.089954656 0.002430043 17735 pz 0 0.548104522 0.546061454 1.094165976 0.002043067 17736 sum over m 1.620609163 1.565127873 3.185737036 0.055481291 17737 sum over m+mul 1.620609163 1.565127873 3.185737036 0.055481291 17738 17739 3 C Up spin Down spin Sum Diff 17740 multiple 17741 s 0 0.362212417 0.362924750 0.725137167 -0.000712333 17742 sum over m 0.362212417 0.362924750 0.725137167 -0.000712333 17743 s 1 0.042621238 0.042638766 0.085260004 -0.000017528 17744 sum over m 0.042621238 0.042638766 0.085260004 -0.000017528 17745 sum over m+mul 0.404833655 0.405563516 0.810397171 -0.000729861 17746 px 0 0.498066515 0.503416029 1.001482544 -0.005349514 17747 py 0 0.546816766 0.547237356 1.094054121 -0.000420590 17748 pz 0 0.547470158 0.548157115 1.095627273 -0.000686956 17749 sum over m 1.592353439 1.598810499 3.191163938 -0.006457060 17750 sum over m+mul 1.592353439 1.598810499 3.191163938 -0.006457060 17751 17752 4 C Up spin Down spin Sum Diff 17753 multiple 17754 s 0 0.362991037 0.362711155 0.725702192 0.000279882 17755 sum over m 0.362991037 0.362711155 0.725702192 0.000279882 17756 s 1 0.042670416 0.042671445 0.085341861 -0.000001029 17757 sum over m 0.042670416 0.042671445 0.085341861 -0.000001029 17758 sum over m+mul 0.405661453 0.405382600 0.811044053 0.000278853 17759 px 0 0.501757336 0.498990572 1.000747908 0.002766764 17760 py 0 0.547202752 0.546963560 1.094166312 0.000239193 17761 pz 0 0.547600170 0.547453991 1.095054161 0.000146179 17762 sum over m 1.596560258 1.593408123 3.189968381 0.003152136 17763 sum over m+mul 1.596560258 1.593408123 3.189968381 0.003152136 17764 17765 5 C Up spin Down spin Sum Diff 17766 multiple 17767 s 0 0.362984632 0.362704750 0.725689381 0.000279882 17768 sum over m 0.362984632 0.362704750 0.725689381 0.000279882 17769 s 1 0.042671337 0.042672366 0.085343703 -0.000001029 17770 sum over m 0.042671337 0.042672366 0.085343703 -0.000001029 17771 sum over m+mul 0.405655969 0.405377116 0.811033085 0.000278853 17772 px 0 0.501756493 0.498989771 1.000746265 0.002766722 17773 py 0 0.547205507 0.546966321 1.094171828 0.000239186 17774 pz 0 0.547602478 0.547456297 1.095058775 0.000146181 17775 sum over m 1.596564478 1.593412389 3.189976868 0.003152089 17776 sum over m+mul 1.596564478 1.593412389 3.189976868 0.003152089 17777 17778 6 C Up spin Down spin Sum Diff 17779 multiple 17780 s 0 0.362201234 0.362913586 0.725114820 -0.000712352 17781 sum over m 0.362201234 0.362913586 0.725114820 -0.000712352 17782 s 1 0.042623766 0.042641296 0.085265062 -0.000017530 17783 sum over m 0.042623766 0.042641296 0.085265062 -0.000017530 17784 sum over m+mul 0.404825000 0.405554882 0.810379882 -0.000729882 17785 px 0 0.498068171 0.503417643 1.001485814 -0.005349472 17786 py 0 0.546820295 0.547240880 1.094061175 -0.000420585 17787 pz 0 0.547475408 0.548162365 1.095637773 -0.000686957 17788 sum over m 1.592363874 1.598820888 3.191184763 -0.006457014 17789 sum over m+mul 1.592363874 1.598820888 3.191184763 -0.006457014 17790 17791 7 C Up spin Down spin Sum Diff 17792 multiple 17793 s 0 0.367291315 0.363505573 0.730796889 0.003785742 17794 sum over m 0.367291315 0.363505573 0.730796889 0.003785742 17795 s 1 0.043532666 0.043536794 0.087069460 -0.000004127 17796 sum over m 0.043532666 0.043536794 0.087069460 -0.000004127 17797 sum over m+mul 0.410823982 0.407042367 0.817866349 0.003781615 17798 px 0 0.526314070 0.475302958 1.001617029 0.051011112 17799 py 0 0.546188477 0.543758240 1.089946717 0.002430237 17800 pz 0 0.548102244 0.546059127 1.094161371 0.002043118 17801 sum over m 1.620604792 1.565120325 3.185725117 0.055484467 17802 sum over m+mul 1.620604792 1.565120325 3.185725117 0.055484467 17803 17804 8 C Up spin Down spin Sum Diff 17805 multiple 17806 s 0 0.352466805 0.360462443 0.712929248 -0.007995638 17807 sum over m 0.352466805 0.360462443 0.712929248 -0.007995638 17808 s 1 0.042986986 0.043065878 0.086052863 -0.000078892 17809 sum over m 0.042986986 0.043065878 0.086052863 -0.000078892 17810 sum over m+mul 0.395453790 0.403528321 0.798982111 -0.008074530 17811 px 0 0.493017007 0.521163709 1.014180715 -0.028146702 17812 py 0 0.544212716 0.549259254 1.093471970 -0.005046539 17813 pz 0 0.553405596 0.562247896 1.115653491 -0.008842300 17814 sum over m 1.590635318 1.632670859 3.223306177 -0.042035541 17815 sum over m+mul 1.590635318 1.632670859 3.223306177 -0.042035541 17816 17817 9 C Up spin Down spin Sum Diff 17818 multiple 17819 s 0 0.461854822 0.447837347 0.909692169 0.014017475 17820 sum over m 0.461854822 0.447837347 0.909692169 0.014017475 17821 s 1 0.027322185 0.027076810 0.054398994 0.000245375 17822 sum over m 0.027322185 0.027076810 0.054398994 0.000245375 17823 sum over m+mul 0.489177006 0.474914156 0.964091163 0.014262850 17824 px 0 0.601063231 0.376540498 0.977603729 0.224522733 17825 py 0 0.607048669 0.598961632 1.206010301 0.008087038 17826 pz 0 0.538639688 0.531377843 1.070017531 0.007261846 17827 sum over m 1.746751588 1.506879972 3.253631560 0.239871616 17828 sum over m+mul 1.746751588 1.506879972 3.253631560 0.239871616 17829 17830 10 C Up spin Down spin Sum Diff 17831 multiple 17832 s 0 0.352446352 0.360442137 0.712888488 -0.007995785 17833 sum over m 0.352446352 0.360442137 0.712888488 -0.007995785 17834 s 1 0.042992604 0.043071468 0.086064072 -0.000078865 17835 sum over m 0.042992604 0.043071468 0.086064072 -0.000078865 17836 sum over m+mul 0.395438955 0.403513605 0.798952560 -0.008074649 17837 px 0 0.493023626 0.521168657 1.014192283 -0.028145031 17838 py 0 0.544219568 0.549265871 1.093485439 -0.005046303 17839 pz 0 0.553416402 0.562258362 1.115674764 -0.008841960 17840 sum over m 1.590659596 1.632692890 3.223352486 -0.042033294 17841 sum over m+mul 1.590659596 1.632692890 3.223352486 -0.042033294 17842 17843 11 C Up spin Down spin Sum Diff 17844 multiple 17845 s 0 0.367282438 0.363496866 0.730779304 0.003785571 17846 sum over m 0.367282438 0.363496866 0.730779304 0.003785571 17847 s 1 0.043533958 0.043538080 0.087072037 -0.000004122 17848 sum over m 0.043533958 0.043538080 0.087072037 -0.000004122 17849 sum over m+mul 0.410816395 0.407034946 0.817851341 0.003781449 17850 px 0 0.526312293 0.475304112 1.001616405 0.051008180 17851 py 0 0.546192349 0.543762306 1.089954656 0.002430043 17852 pz 0 0.548104522 0.546061454 1.094165976 0.002043067 17853 sum over m 1.620609163 1.565127873 3.185737036 0.055481291 17854 sum over m+mul 1.620609163 1.565127873 3.185737036 0.055481291 17855 17856 12 C Up spin Down spin Sum Diff 17857 multiple 17858 s 0 0.361672246 0.363972073 0.725644319 -0.002299827 17859 sum over m 0.361672246 0.363972073 0.725644319 -0.002299827 17860 s 1 0.042961136 0.043031769 0.085992905 -0.000070634 17861 sum over m 0.042961136 0.043031769 0.085992905 -0.000070634 17862 sum over m+mul 0.404633382 0.407003842 0.811637224 -0.002370461 17863 px 0 0.495227294 0.507499273 1.002726567 -0.012271979 17864 py 0 0.546112448 0.547553940 1.093666388 -0.001441493 17865 pz 0 0.547210650 0.549632545 1.096843194 -0.002421895 17866 sum over m 1.588550392 1.604685758 3.193236150 -0.016135367 17867 sum over m+mul 1.588550392 1.604685758 3.193236150 -0.016135367 17868 17869 13 C Up spin Down spin Sum Diff 17870 multiple 17871 s 0 0.364062851 0.362967770 0.727030621 0.001095081 17872 sum over m 0.364062851 0.362967770 0.727030621 0.001095081 17873 s 1 0.042649171 0.042657105 0.085306276 -0.000007934 17874 sum over m 0.042649171 0.042657105 0.085306276 -0.000007934 17875 sum over m+mul 0.406712022 0.405624875 0.812336897 0.001087147 17876 px 0 0.506841055 0.493881065 1.000722120 0.012959990 17877 py 0 0.547207637 0.546435391 1.093643028 0.000772246 17878 pz 0 0.547671137 0.547058569 1.094729706 0.000612568 17879 sum over m 1.601719829 1.587375026 3.189094854 0.014344803 17880 sum over m+mul 1.601719829 1.587375026 3.189094854 0.014344803 17881 17882 14 C Up spin Down spin Sum Diff 17883 multiple 17884 s 0 0.362212417 0.362924750 0.725137167 -0.000712333 17885 sum over m 0.362212417 0.362924750 0.725137167 -0.000712333 17886 s 1 0.042621238 0.042638766 0.085260004 -0.000017528 17887 sum over m 0.042621238 0.042638766 0.085260004 -0.000017528 17888 sum over m+mul 0.404833655 0.405563516 0.810397171 -0.000729861 17889 px 0 0.498066515 0.503416029 1.001482544 -0.005349514 17890 py 0 0.546816766 0.547237356 1.094054121 -0.000420590 17891 pz 0 0.547470158 0.548157115 1.095627273 -0.000686956 17892 sum over m 1.592353439 1.598810499 3.191163938 -0.006457060 17893 sum over m+mul 1.592353439 1.598810499 3.191163938 -0.006457060 17894 17895 15 C Up spin Down spin Sum Diff 17896 multiple 17897 s 0 0.362991037 0.362711155 0.725702192 0.000279882 17898 sum over m 0.362991037 0.362711155 0.725702192 0.000279882 17899 s 1 0.042670416 0.042671445 0.085341861 -0.000001029 17900 sum over m 0.042670416 0.042671445 0.085341861 -0.000001029 17901 sum over m+mul 0.405661453 0.405382600 0.811044053 0.000278853 17902 px 0 0.501757336 0.498990572 1.000747908 0.002766764 17903 py 0 0.547202752 0.546963560 1.094166312 0.000239193 17904 pz 0 0.547600170 0.547453991 1.095054161 0.000146179 17905 sum over m 1.596560258 1.593408123 3.189968381 0.003152136 17906 sum over m+mul 1.596560258 1.593408123 3.189968381 0.003152136 17907 17908 16 C Up spin Down spin Sum Diff 17909 multiple 17910 s 0 0.362592131 0.362737627 0.725329759 -0.000145496 17911 sum over m 0.362592131 0.362737627 0.725329759 -0.000145496 17912 s 1 0.042666178 0.042670113 0.085336292 -0.000003935 17913 sum over m 0.042666178 0.042670113 0.085336292 -0.000003935 17914 sum over m+mul 0.405258310 0.405407741 0.810666050 -0.000149431 17915 px 0 0.499699780 0.501207857 1.000907637 -0.001508077 17916 py 0 0.547083896 0.547131219 1.094215115 -0.000047323 17917 pz 0 0.547515084 0.547670712 1.095185795 -0.000155628 17918 sum over m 1.594298760 1.596009788 3.190308548 -0.001711028 17919 sum over m+mul 1.594298760 1.596009788 3.190308548 -0.001711028 17920 17921 17 C Up spin Down spin Sum Diff 17922 multiple 17923 s 0 0.362591059 0.362736562 0.725327622 -0.000145503 17924 sum over m 0.362591059 0.362736562 0.725327622 -0.000145503 17925 s 1 0.042666550 0.042670486 0.085337036 -0.000003936 17926 sum over m 0.042666550 0.042670486 0.085337036 -0.000003936 17927 sum over m+mul 0.405257609 0.405407048 0.810664657 -0.000149439 17928 px 0 0.499700395 0.501208566 1.000908961 -0.001508171 17929 py 0 0.547083625 0.547130951 1.094214575 -0.000047326 17930 pz 0 0.547515495 0.547671124 1.095186619 -0.000155629 17931 sum over m 1.594299514 1.596010641 3.190310155 -0.001711127 17932 sum over m+mul 1.594299514 1.596010641 3.190310155 -0.001711127 17933 17934 18 C Up spin Down spin Sum Diff 17935 multiple 17936 s 0 0.362984632 0.362704750 0.725689381 0.000279882 17937 sum over m 0.362984632 0.362704750 0.725689381 0.000279882 17938 s 1 0.042671337 0.042672366 0.085343703 -0.000001029 17939 sum over m 0.042671337 0.042672366 0.085343703 -0.000001029 17940 sum over m+mul 0.405655969 0.405377116 0.811033085 0.000278853 17941 px 0 0.501756493 0.498989771 1.000746265 0.002766722 17942 py 0 0.547205507 0.546966321 1.094171828 0.000239186 17943 pz 0 0.547602478 0.547456297 1.095058775 0.000146181 17944 sum over m 1.596564478 1.593412389 3.189976868 0.003152089 17945 sum over m+mul 1.596564478 1.593412389 3.189976868 0.003152089 17946 17947 19 C Up spin Down spin Sum Diff 17948 multiple 17949 s 0 0.362201234 0.362913586 0.725114820 -0.000712352 17950 sum over m 0.362201234 0.362913586 0.725114820 -0.000712352 17951 s 1 0.042623766 0.042641296 0.085265062 -0.000017530 17952 sum over m 0.042623766 0.042641296 0.085265062 -0.000017530 17953 sum over m+mul 0.404825000 0.405554882 0.810379882 -0.000729882 17954 px 0 0.498068171 0.503417643 1.001485814 -0.005349472 17955 py 0 0.546820295 0.547240880 1.094061175 -0.000420585 17956 pz 0 0.547475408 0.548162365 1.095637773 -0.000686957 17957 sum over m 1.592363874 1.598820888 3.191184763 -0.006457014 17958 sum over m+mul 1.592363874 1.598820888 3.191184763 -0.006457014 17959 17960 20 C Up spin Down spin Sum Diff 17961 multiple 17962 s 0 0.364048594 0.362953499 0.727002093 0.001095095 17963 sum over m 0.364048594 0.362953499 0.727002093 0.001095095 17964 s 1 0.042652170 0.042660105 0.085312275 -0.000007934 17965 sum over m 0.042652170 0.042660105 0.085312275 -0.000007934 17966 sum over m+mul 0.406700764 0.405613604 0.812314368 0.001087160 17967 px 0 0.506844258 0.493883970 1.000728228 0.012960287 17968 py 0 0.547212159 0.546439932 1.093652090 0.000772227 17969 pz 0 0.547677478 0.547064918 1.094742397 0.000612560 17970 sum over m 1.601733895 1.587388821 3.189122715 0.014345074 17971 sum over m+mul 1.601733895 1.587388821 3.189122715 0.014345074 17972 17973 21 C Up spin Down spin Sum Diff 17974 multiple 17975 s 0 0.361662183 0.363962050 0.725624233 -0.002299866 17976 sum over m 0.361662183 0.363962050 0.725624233 -0.002299866 17977 s 1 0.042962505 0.043033124 0.085995630 -0.000070619 17978 sum over m 0.042962505 0.043033124 0.085995630 -0.000070619 17979 sum over m+mul 0.404624689 0.406995174 0.811619863 -0.002370485 17980 px 0 0.495228307 0.507499596 1.002727903 -0.012271288 17981 py 0 0.546116984 0.547558483 1.093675468 -0.001441499 17982 pz 0 0.547214906 0.549636862 1.096851768 -0.002421956 17983 sum over m 1.588560198 1.604694941 3.193255139 -0.016134743 17984 sum over m+mul 1.588560198 1.604694941 3.193255139 -0.016134743 17985 17986 22 C Up spin Down spin Sum Diff 17987 multiple 17988 s 0 0.367291315 0.363505573 0.730796889 0.003785742 17989 sum over m 0.367291315 0.363505573 0.730796889 0.003785742 17990 s 1 0.043532666 0.043536794 0.087069460 -0.000004127 17991 sum over m 0.043532666 0.043536794 0.087069460 -0.000004127 17992 sum over m+mul 0.410823982 0.407042367 0.817866349 0.003781615 17993 px 0 0.526314070 0.475302958 1.001617029 0.051011112 17994 py 0 0.546188477 0.543758240 1.089946717 0.002430237 17995 pz 0 0.548102244 0.546059127 1.094161371 0.002043118 17996 sum over m 1.620604792 1.565120325 3.185725117 0.055484467 17997 sum over m+mul 1.620604792 1.565120325 3.185725117 0.055484467 17998 17999 23 C Up spin Down spin Sum Diff 18000 multiple 18001 s 0 0.352466805 0.360462443 0.712929248 -0.007995638 18002 sum over m 0.352466805 0.360462443 0.712929248 -0.007995638 18003 s 1 0.042986986 0.043065878 0.086052863 -0.000078892 18004 sum over m 0.042986986 0.043065878 0.086052863 -0.000078892 18005 sum over m+mul 0.395453790 0.403528321 0.798982111 -0.008074530 18006 px 0 0.493017007 0.521163709 1.014180715 -0.028146702 18007 py 0 0.544212716 0.549259254 1.093471970 -0.005046539 18008 pz 0 0.553405596 0.562247896 1.115653491 -0.008842300 18009 sum over m 1.590635318 1.632670859 3.223306177 -0.042035541 18010 sum over m+mul 1.590635318 1.632670859 3.223306177 -0.042035541 18011 18012 24 C Up spin Down spin Sum Diff 18013 multiple 18014 s 0 0.461871890 0.447854525 0.909726415 0.014017365 18015 sum over m 0.461871890 0.447854525 0.909726415 0.014017365 18016 s 1 0.027319068 0.027073678 0.054392747 0.000245390 18017 sum over m 0.027319068 0.027073678 0.054392747 0.000245390 18018 sum over m+mul 0.489190958 0.474928204 0.964119162 0.014262755 18019 px 0 0.601063492 0.376542399 0.977605891 0.224521092 18020 py 0 0.607044249 0.598957280 1.206001529 0.008086970 18021 pz 0 0.538632097 0.531369933 1.070002029 0.007262164 18022 sum over m 1.746739838 1.506869612 3.253609449 0.239870226 18023 sum over m+mul 1.746739838 1.506869612 3.253609449 0.239870226 18024 18025 25 H Up spin Down spin Sum Diff 18026 multiple 18027 s 0 0.349979028 0.360533997 0.710513025 -0.010554970 18028 sum over m 0.349979028 0.360533997 0.710513025 -0.010554970 18029 s 1 0.017978272 0.018039228 0.036017500 -0.000060956 18030 sum over m 0.017978272 0.018039228 0.036017500 -0.000060956 18031 sum over m+mul 0.367957299 0.378573225 0.746530524 -0.010615926 18032 18033 26 H Up spin Down spin Sum Diff 18034 multiple 18035 s 0 0.349978831 0.360533771 0.710512602 -0.010554939 18036 sum over m 0.349978831 0.360533771 0.710512602 -0.010554939 18037 s 1 0.017978320 0.018039280 0.036017600 -0.000060961 18038 sum over m 0.017978320 0.018039280 0.036017600 -0.000060961 18039 sum over m+mul 0.367957151 0.378573051 0.746530202 -0.010615900 18040 18041 27 C Up spin Down spin Sum Diff 18042 multiple 18043 s 0 0.461854822 0.447837347 0.909692169 0.014017475 18044 sum over m 0.461854822 0.447837347 0.909692169 0.014017475 18045 s 1 0.027322185 0.027076810 0.054398994 0.000245375 18046 sum over m 0.027322185 0.027076810 0.054398994 0.000245375 18047 sum over m+mul 0.489177006 0.474914156 0.964091163 0.014262850 18048 px 0 0.601063231 0.376540498 0.977603729 0.224522733 18049 py 0 0.607048669 0.598961632 1.206010301 0.008087038 18050 pz 0 0.538639688 0.531377843 1.070017531 0.007261846 18051 sum over m 1.746751588 1.506879972 3.253631560 0.239871616 18052 sum over m+mul 1.746751588 1.506879972 3.253631560 0.239871616 18053 18054 28 C Up spin Down spin Sum Diff 18055 multiple 18056 s 0 0.361672246 0.363972073 0.725644319 -0.002299827 18057 sum over m 0.361672246 0.363972073 0.725644319 -0.002299827 18058 s 1 0.042961136 0.043031769 0.085992905 -0.000070634 18059 sum over m 0.042961136 0.043031769 0.085992905 -0.000070634 18060 sum over m+mul 0.404633382 0.407003842 0.811637224 -0.002370461 18061 px 0 0.495227294 0.507499273 1.002726567 -0.012271979 18062 py 0 0.546112448 0.547553940 1.093666388 -0.001441493 18063 pz 0 0.547210650 0.549632545 1.096843194 -0.002421895 18064 sum over m 1.588550392 1.604685758 3.193236150 -0.016135367 18065 sum over m+mul 1.588550392 1.604685758 3.193236150 -0.016135367 18066 18067 29 C Up spin Down spin Sum Diff 18068 multiple 18069 s 0 0.364062851 0.362967770 0.727030621 0.001095081 18070 sum over m 0.364062851 0.362967770 0.727030621 0.001095081 18071 s 1 0.042649171 0.042657105 0.085306276 -0.000007934 18072 sum over m 0.042649171 0.042657105 0.085306276 -0.000007934 18073 sum over m+mul 0.406712022 0.405624875 0.812336897 0.001087147 18074 px 0 0.506841055 0.493881065 1.000722120 0.012959990 18075 py 0 0.547207637 0.546435391 1.093643028 0.000772246 18076 pz 0 0.547671137 0.547058569 1.094729706 0.000612568 18077 sum over m 1.601719829 1.587375026 3.189094854 0.014344803 18078 sum over m+mul 1.601719829 1.587375026 3.189094854 0.014344803 18079 18080 30 C Up spin Down spin Sum Diff 18081 multiple 18082 s 0 0.362592131 0.362737627 0.725329759 -0.000145496 18083 sum over m 0.362592131 0.362737627 0.725329759 -0.000145496 18084 s 1 0.042666178 0.042670113 0.085336292 -0.000003935 18085 sum over m 0.042666178 0.042670113 0.085336292 -0.000003935 18086 sum over m+mul 0.405258310 0.405407741 0.810666050 -0.000149431 18087 px 0 0.499699780 0.501207857 1.000907637 -0.001508077 18088 py 0 0.547083896 0.547131219 1.094215115 -0.000047323 18089 pz 0 0.547515084 0.547670712 1.095185795 -0.000155628 18090 sum over m 1.594298760 1.596009788 3.190308548 -0.001711028 18091 sum over m+mul 1.594298760 1.596009788 3.190308548 -0.001711028 18092 18093 31 C Up spin Down spin Sum Diff 18094 multiple 18095 s 0 0.362591059 0.362736562 0.725327622 -0.000145503 18096 sum over m 0.362591059 0.362736562 0.725327622 -0.000145503 18097 s 1 0.042666550 0.042670486 0.085337036 -0.000003936 18098 sum over m 0.042666550 0.042670486 0.085337036 -0.000003936 18099 sum over m+mul 0.405257609 0.405407048 0.810664657 -0.000149439 18100 px 0 0.499700395 0.501208566 1.000908961 -0.001508171 18101 py 0 0.547083625 0.547130951 1.094214575 -0.000047326 18102 pz 0 0.547515495 0.547671124 1.095186619 -0.000155629 18103 sum over m 1.594299514 1.596010641 3.190310155 -0.001711127 18104 sum over m+mul 1.594299514 1.596010641 3.190310155 -0.001711127 18105 18106 32 C Up spin Down spin Sum Diff 18107 multiple 18108 s 0 0.364048594 0.362953499 0.727002093 0.001095095 18109 sum over m 0.364048594 0.362953499 0.727002093 0.001095095 18110 s 1 0.042652170 0.042660105 0.085312275 -0.000007934 18111 sum over m 0.042652170 0.042660105 0.085312275 -0.000007934 18112 sum over m+mul 0.406700764 0.405613604 0.812314368 0.001087160 18113 px 0 0.506844258 0.493883970 1.000728228 0.012960287 18114 py 0 0.547212159 0.546439932 1.093652090 0.000772227 18115 pz 0 0.547677478 0.547064918 1.094742397 0.000612560 18116 sum over m 1.601733895 1.587388821 3.189122715 0.014345074 18117 sum over m+mul 1.601733895 1.587388821 3.189122715 0.014345074 18118 18119 33 C Up spin Down spin Sum Diff 18120 multiple 18121 s 0 0.361662183 0.363962050 0.725624233 -0.002299866 18122 sum over m 0.361662183 0.363962050 0.725624233 -0.002299866 18123 s 1 0.042962505 0.043033124 0.085995630 -0.000070619 18124 sum over m 0.042962505 0.043033124 0.085995630 -0.000070619 18125 sum over m+mul 0.404624689 0.406995174 0.811619863 -0.002370485 18126 px 0 0.495228307 0.507499596 1.002727903 -0.012271288 18127 py 0 0.546116984 0.547558483 1.093675468 -0.001441499 18128 pz 0 0.547214906 0.549636862 1.096851768 -0.002421956 18129 sum over m 1.588560198 1.604694941 3.193255139 -0.016134743 18130 sum over m+mul 1.588560198 1.604694941 3.193255139 -0.016134743 18131 18132 34 C Up spin Down spin Sum Diff 18133 multiple 18134 s 0 0.461871890 0.447854525 0.909726415 0.014017365 18135 sum over m 0.461871890 0.447854525 0.909726415 0.014017365 18136 s 1 0.027319068 0.027073678 0.054392747 0.000245390 18137 sum over m 0.027319068 0.027073678 0.054392747 0.000245390 18138 sum over m+mul 0.489190958 0.474928204 0.964119162 0.014262755 18139 px 0 0.601063492 0.376542399 0.977605891 0.224521092 18140 py 0 0.607044249 0.598957280 1.206001529 0.008086970 18141 pz 0 0.538632097 0.531369933 1.070002029 0.007262164 18142 sum over m 1.746739838 1.506869612 3.253609449 0.239870226 18143 sum over m+mul 1.746739838 1.506869612 3.253609449 0.239870226 18144 18145 35 H Up spin Down spin Sum Diff 18146 multiple 18147 s 0 0.349979028 0.360533997 0.710513025 -0.010554970 18148 sum over m 0.349979028 0.360533997 0.710513025 -0.010554970 18149 s 1 0.017978272 0.018039228 0.036017500 -0.000060956 18150 sum over m 0.017978272 0.018039228 0.036017500 -0.000060956 18151 sum over m+mul 0.367957299 0.378573225 0.746530524 -0.010615926 18152 18153 36 H Up spin Down spin Sum Diff 18154 multiple 18155 s 0 0.349978831 0.360533771 0.710512602 -0.010554939 18156 sum over m 0.349978831 0.360533771 0.710512602 -0.010554939 18157 s 1 0.017978320 0.018039280 0.036017600 -0.000060961 18158 sum over m 0.017978320 0.018039280 0.036017600 -0.000060961 18159 sum over m+mul 0.367957151 0.378573051 0.746530202 -0.010615900 18160 18161*********************************************************** 18162*********************************************************** 18163 Dipole moment (Debye) 18164*********************************************************** 18165*********************************************************** 18166 18167 Absolute D 36.76935101 18168 18169 Dx Dy Dz 18170 Total -0.00000055 0.00497493 -36.76935068 18171 Core 0.00002498 4951.72810464 5040.33504207 18172 Electron -0.00002552 -4951.72312971 -5077.10439274 18173 Back ground -0.00000000 -0.00000000 -0.00000000 18174 18175*********************************************************** 18176*********************************************************** 18177 xyz-coordinates (Ang) and forces (Hartree/Bohr) 18178*********************************************************** 18179*********************************************************** 18180 18181<coordinates.forces 18182 36 18183 1 C 0.00000 0.71404 6.10119 0.000000013454 0.010637176951 0.000033990532 18184 2 C 0.00000 2.14572 6.10131 -0.000000035363 0.001060519461 -0.000003744243 18185 3 C -0.00000 4.97663 6.10121 0.000000048268 0.001633474686 0.000072247021 18186 4 C 0.00000 6.39421 6.10140 -0.000000036134 -0.001055248754 -0.000009288349 18187 5 C 0.00000 9.22585 6.10140 -0.000000001672 0.001036394114 -0.000009884906 18188 6 C 0.00000 10.64340 6.10121 -0.000000025451 -0.001638580479 0.000072306608 18189 7 C -0.00000 13.47424 6.10131 0.000000016180 -0.001009597379 -0.000002960334 18190 8 C -0.00000 14.90596 6.10119 -0.000000016820 -0.010636154823 0.000033877721 18191 9 C 0.00000 0.03616 7.32120 -0.000000004600 -0.044074991624 -0.000032256461 18192 10 C 0.00000 0.71404 8.54119 0.000000013454 0.010637176951 0.000033990532 18193 11 C 0.00000 2.14572 8.54131 -0.000000035363 0.001060519461 -0.000003744243 18194 12 C 0.00000 2.85017 7.32132 0.000000039122 0.002097484951 0.000013803602 18195 13 C -0.00000 4.27007 7.32120 -0.000000026954 -0.001159174625 0.000035861509 18196 14 C -0.00000 4.97663 8.54121 0.000000048268 0.001633474686 0.000072247021 18197 15 C 0.00000 6.39421 8.54140 -0.000000036134 -0.001055248754 -0.000009288349 18198 16 C 0.00000 7.10140 7.32140 -0.000000025688 0.001608570419 -0.000008771042 18199 17 C -0.00000 8.51866 7.32140 0.000000061003 -0.001616222237 -0.000008665340 18200 18 C 0.00000 9.22585 8.54140 -0.000000001672 0.001036394114 -0.000009884907 18201 19 C 0.00000 10.64340 8.54121 -0.000000025451 -0.001638580479 0.000072306608 18202 20 C 0.00000 11.34993 7.32120 -0.000000010262 0.001151905028 0.000035663409 18203 21 C -0.00000 12.76980 7.32132 0.000000011322 -0.002067888292 0.000014165048 18204 22 C -0.00000 13.47424 8.54131 0.000000016180 -0.001009597379 -0.000002960334 18205 23 C -0.00000 14.90596 8.54119 -0.000000016820 -0.010636154823 0.000033877721 18206 24 C -0.00000 15.58389 7.32120 -0.000000018465 0.044029958106 -0.000032560032 18207 25 H 0.00000 -1.08185 7.32121 0.000000012040 0.009206168815 -0.000062065241 18208 26 H -0.00000 16.70191 7.32121 0.000000006847 -0.009206919828 -0.000062033220 18209 27 C 0.00000 0.03616 9.76120 -0.000000004600 -0.044074991624 -0.000032256461 18210 28 C 0.00000 2.85017 9.76132 0.000000039122 0.002097484951 0.000013803602 18211 29 C -0.00000 4.27007 9.76120 -0.000000026954 -0.001159174625 0.000035861509 18212 30 C 0.00000 7.10140 9.76140 -0.000000025688 0.001608570419 -0.000008771042 18213 31 C -0.00000 8.51866 9.76140 0.000000061003 -0.001616222237 -0.000008665340 18214 32 C 0.00000 11.34993 9.76120 -0.000000010262 0.001151905028 0.000035663408 18215 33 C -0.00000 12.76980 9.76132 0.000000011322 -0.002067888293 0.000014165048 18216 34 C -0.00000 15.58389 9.76120 -0.000000018465 0.044029958107 -0.000032560032 18217 35 H 0.00000 -1.08185 9.76121 0.000000012040 0.009206168815 -0.000062065241 18218 36 H -0.00000 16.70191 9.76121 0.000000006847 -0.009206919828 -0.000062033220 18219coordinates.forces> 18220 18221*********************************************************** 18222*********************************************************** 18223 Fractional coordinates of the final structure 18224*********************************************************** 18225*********************************************************** 18226 18227 1 C 0.25024342213115 0.00000005000000 0.02644587037037 18228 2 C 0.25026879098361 0.00000004000000 0.07947111481481 18229 3 C 0.25024889344262 0.99999998000000 0.18431965185185 18230 4 C 0.25028645491803 0.00000001000000 0.23682240740741 18231 5 C 0.25028641393443 0.00000001000000 0.34169821851852 18232 6 C 0.25024883196721 0.00000004000000 0.39420012222222 18233 7 C 0.25026883196721 0.99999996000000 0.49904599259259 18234 8 C 0.25024334016393 0.99999996000000 0.55207275555556 18235 9 C 0.50024665983607 0.00000005000000 0.00133935555556 18236 10 C 0.75024342213115 0.00000005000000 0.02644587037037 18237 11 C 0.75026879098361 0.00000004000000 0.07947111481481 18238 12 C 0.50027067622951 0.00000001000000 0.10556194444444 18239 13 C 0.50024637295082 0.99999999000000 0.15815090370370 18240 14 C 0.75024889344262 0.99999998000000 0.18431965185185 18241 15 C 0.75028645491803 0.00000001000000 0.23682240740741 18242 16 C 0.50028778688525 0.00000001000000 0.26301488148148 18243 17 C 0.50028774590164 0.99999999000000 0.31550593703704 18244 18 C 0.75028641393443 0.00000001000000 0.34169821851852 18245 19 C 0.75024883196721 0.00000004000000 0.39420012222222 18246 20 C 0.50024631147541 0.00000003000000 0.42036776296296 18247 21 C 0.50027071721312 0.99999998000000 0.47295547037037 18248 22 C 0.75026883196721 0.99999996000000 0.49904599259259 18249 23 C 0.75024334016393 0.99999996000000 0.55207275555556 18250 24 C 0.50024655737705 0.99999996000000 0.57718118888889 18251 25 H 0.50024864754098 0.00000003000000 0.95993130000000 18252 26 H 0.50024854508197 0.99999995000000 0.61858921851852 18253 27 C 0.00024665983607 0.00000005000000 0.00133935555556 18254 28 C 0.00027067622951 0.00000001000000 0.10556194444444 18255 29 C 0.00024637295082 0.99999999000000 0.15815090370370 18256 30 C 0.00028778688525 0.00000001000000 0.26301488148148 18257 31 C 0.00028774590164 0.99999999000000 0.31550593703704 18258 32 C 0.00024631147541 0.00000003000000 0.42036776296296 18259 33 C 0.00027071721312 0.99999998000000 0.47295547037037 18260 34 C 0.00024655737705 0.99999996000000 0.57718118888889 18261 35 H 0.00024864754098 0.00000003000000 0.95993130000000 18262 36 H 0.00024854508197 0.99999995000000 0.61858921851852 18263 18264*********************************************************** 18265*********************************************************** 18266 Computational Time (second) 18267*********************************************************** 18268*********************************************************** 18269 18270 Elapsed.Time. 88.052 18271 18272 Min_ID Min_Time Max_ID Max_Time 18273 Total Computational Time = 1 88.024 0 88.052 18274 readfile = 63 11.427 0 11.427 18275 truncation = 42 0.289 15 0.329 18276 MD_pac = 0 0.005 33 0.010 18277 OutData = 7 0.000 0 0.013 18278 DFT = 15 76.231 42 76.271 18279 18280*** In DFT *** 18281 18282 Set_OLP_Kin = 38 0.129 23 0.654 18283 Set_Nonlocal = 23 1.833 47 2.358 18284 Set_ProExpn_VNA = 40 1.129 9 1.679 18285 Set_Hamiltonian = 61 4.569 36 4.570 18286 Poisson = 4 0.155 49 0.156 18287 Diagonalization = 0 59.227 15 59.229 18288 Mixing_DM = 8 1.232 53 1.233 18289 Force = 37 0.664 18 0.664 18290 Total_Energy = 18 3.264 0 3.267 18291 Set_Aden_Grid = 9 0.020 38 0.569 18292 Set_Orbitals_Grid = 36 0.000 22 0.267 18293 Set_Density_Grid = 33 1.291 8 1.320 18294 RestartFileDFT = 33 0.065 16 0.092 18295 Mulliken_Charge = 47 0.025 50 0.026 18296 FFT(2D)_Density = 44 0.302 19 0.304 18297 Others = 4 0.938 47 1.279 18298