1*********************************************************** 2*********************************************************** 3 4 This calculation was performed by OpenMX Ver. 3.7.33 5 using 16 MPI processes and 1 OpenMP threads. 6 7 Mon Mar 28 15:19:38 2016 8 9*********************************************************** 10*********************************************************** 11 12# 13# File Name 14# 15 16System.CurrrentDirectory ./ # default=./ 17System.Name C60_BFGS 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 1 26<Definition.of.Atomic.Species 27 C C5.0-s2p1 C_PBE13 28Definition.of.Atomic.Species> 29 30# 31# Atoms 32# 33 34Atoms.Number 60 35Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU 36<Atoms.SpeciesAndCoordinates # Unit=Ang. 37 1 C -3.45975 0.71223 -4.17587 2.0 2.0 38 2 C -4.63970 1.44078 -3.72814 2.0 2.0 39 3 C -4.17340 2.64914 -3.01671 2.0 2.0 40 4 C -2.71712 2.63783 -3.01734 2.0 2.0 41 5 C -2.26803 1.42282 -3.72893 2.0 2.0 42 6 C -4.21253 -2.58327 -3.01960 2.0 2.0 43 7 C -4.65882 -1.36899 -3.73089 2.0 2.0 44 8 C -3.46907 -0.66197 -4.17801 2.0 2.0 45 9 C -2.29023 -1.38629 -3.72899 2.0 2.0 46 10 C -2.75245 -2.59292 -3.01741 2.0 2.0 47 11 C -6.94116 0.05339 -1.38546 2.0 2.0 48 12 C -6.48842 1.23310 -2.10383 2.0 2.0 49 13 C -5.78134 0.77169 -3.31304 2.0 2.0 50 14 C -5.78870 -0.68434 -3.31378 2.0 2.0 51 15 C -6.50467 -1.13456 -2.10443 2.0 2.0 52 16 C -4.85294 3.07180 0.48806 2.0 2.0 53 17 C -4.12468 3.50538 -0.69960 2.0 2.0 54 18 C -4.84847 3.06734 -1.88104 2.0 2.0 55 19 C -6.06212 2.36282 -1.42738 2.0 2.0 56 20 C -6.06394 2.36210 0.02794 2.0 2.0 57 21 C -0.82864 2.32416 0.02798 2.0 2.0 58 22 C -0.83107 2.32488 -1.42866 2.0 2.0 59 23 C -2.03410 3.04854 -1.88170 2.0 2.0 60 24 C -2.75176 3.49844 -0.70094 2.0 2.0 61 25 C -2.03560 3.04360 0.48409 2.0 2.0 62 26 C -0.43997 -1.17957 -2.10599 2.0 2.0 63 27 C -1.14911 -0.72002 -3.31402 2.0 2.0 64 28 C -1.13718 0.73625 -3.31311 2.0 2.0 65 29 C -0.42382 1.18630 -2.10273 2.0 2.0 66 30 C 0.01172 0.00003 -1.38503 2.0 2.0 67 31 C -4.21230 -2.58581 1.61962 2.0 2.0 68 32 C -4.66235 -1.36996 2.33164 2.0 2.0 69 33 C -3.46988 -0.65903 2.77906 2.0 2.0 70 34 C -2.28854 -1.38763 2.33141 2.0 2.0 71 35 C -2.75599 -2.59765 1.61875 2.0 2.0 72 36 C -6.10043 -2.27391 -1.42633 2.0 2.0 73 37 C -6.09703 -2.27271 0.03017 2.0 2.0 74 38 C -4.89414 -2.99686 0.48325 2.0 2.0 75 39 C -4.17545 -3.44594 -0.69664 2.0 2.0 76 40 C -4.89031 -2.99150 -1.88111 2.0 2.0 77 41 C -6.48881 1.23117 0.70849 2.0 2.0 78 42 C -5.77982 0.77236 1.91597 2.0 2.0 79 43 C -5.79282 -0.68318 1.91497 2.0 2.0 80 44 C -6.50569 -1.13451 0.70414 2.0 2.0 81 45 C -6.94021 0.05143 -0.01338 2.0 2.0 82 46 C -2.71422 2.63243 1.62175 2.0 2.0 83 47 C -2.26878 1.42029 2.33348 2.0 2.0 84 48 C -3.45947 0.71557 2.78090 2.0 2.0 85 49 C -4.63834 1.43816 2.33078 2.0 2.0 86 50 C -4.17691 2.64697 1.62294 2.0 2.0 87 51 C 0.01344 -0.00165 -0.01301 2.0 2.0 88 52 C -0.43904 -1.18095 0.70482 2.0 2.0 89 53 C -1.14655 -0.71871 1.91526 2.0 2.0 90 54 C -1.13888 0.73667 1.91591 2.0 2.0 91 55 C -0.42313 1.18579 0.70697 2.0 2.0 92 56 C -2.07685 -3.01759 -1.88359 2.0 2.0 93 57 C -2.80281 -3.45482 -0.69865 2.0 2.0 94 58 C -2.08055 -3.01574 0.48274 2.0 2.0 95 59 C -0.86620 -2.31124 0.02824 2.0 2.0 96 60 C -0.86415 -2.31095 -1.42670 2.0 2.0 97Atoms.SpeciesAndCoordinates> 98Atoms.UnitVectors.Unit Ang # Ang|AU 99<Atoms.UnitVectors # unit=Ang. 100 12.0 0.0 0.0 101 0.0 12.0 0.0 102 0.0 0.0 12.0 103Atoms.UnitVectors> 104 105# 106# SCF or Electronic System 107# 108 109scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE 110scf.SpinPolarization Off # On|Off|NC 111scf.ElectronicTemperature 100.0 # default=300 (K) 112scf.energycutoff 150.0 # default=150 (Ry) 113scf.maxIter 100 # default=40 114scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band 115scf.Kgrid 1 1 1 # means 4x4x4 116scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk 117scf.Init.Mixing.Weight 0.10 # default=0.30 118scf.Min.Mixing.Weight 0.001 # default=0.001 119scf.Max.Mixing.Weight 0.200 # default=0.40 120scf.Mixing.History 10 # default=5 121scf.Mixing.StartPulay 7 # default=6 122scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) 123 124# 125# MD or Geometry Optimization 126# 127 128MD.Type BFGS # Nomd|Opt|NVE|NVT_VS|NVT_NH 129 # Constraint_Opt|DIIS2|Constraint_DIIS2 130MD.Opt.DIIS.History 5 # default=4 131MD.Opt.StartDIIS 6 # default=5 132MD.Opt.EveryDIIS 10000 # default=10 133MD.maxIter 200 # default=1 134MD.TimeStep 1.0 # default=0.5 (fs) 135MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) 136 137 138*********************************************************** 139*********************************************************** 140 141 Required cutoff energy (Ryd) for 3D-grids = 150.0000 142 Used cutoff energy (Ryd) for 3D-grids = 155.4621, 155.4621, 155.4621 143 Num. of grids of a-, b-, and c-axes = 90, 90, 90 144 145 Num.Grid1. 90 146 Num.Grid2. 90 147 Num.Grid3. 90 148 149 150 Cell_Volume = 11661.119488115972 (Bohr^3) 151 GridVol = 0.015996048681 (Bohr^3) 152 Cell vectors (bohr) of the grid cell (gtv) 153 gtv_a = 0.251963465144, 0.000000000000, 0.000000000000 154 gtv_b = 0.000000000000, 0.251963465144, 0.000000000000 155 gtv_c = 0.000000000000, 0.000000000000, 0.251963465144 156 |gtv_a| = 0.251963465144 157 |gtv_b| = 0.251963465144 158 |gtv_c| = 0.251963465144 159 160*********************************************************** 161*********************************************************** 162 163 164*********************************************************** 165*********************************************************** 166 SCF history at MD= 1 167*********************************************************** 168*********************************************************** 169 170 SCF= 1 NormRD= 1.000000000000 Uele= -88.687066385764 171 SCF= 2 NormRD= 5.899776323215 Uele= -88.849051142392 172 SCF= 3 NormRD= 5.873877314771 Uele= -100.429791031950 173 SCF= 4 NormRD= 1.363792887822 Uele= -141.499028581302 174 SCF= 5 NormRD= 1.145987733993 Uele= -142.887105931659 175 SCF= 6 NormRD= 0.775095103807 Uele= -139.155980113155 176 SCF= 7 NormRD= 0.539641747889 Uele= -136.794204991266 177 SCF= 8 NormRD= 0.386344219668 Uele= -135.283629897090 178 SCF= 9 NormRD= 0.056911937514 Uele= -132.447065882696 179 SCF= 10 NormRD= 0.019037823283 Uele= -132.246153299552 180 SCF= 11 NormRD= 0.002183720164 Uele= -132.244459033945 181 SCF= 12 NormRD= 0.001653996513 Uele= -132.240864633337 182 SCF= 13 NormRD= 0.000362451806 Uele= -132.242151807019 183 SCF= 14 NormRD= 0.000390848367 Uele= -132.242561082802 184 SCF= 15 NormRD= 0.000026537100 Uele= -132.242897021561 185 SCF= 16 NormRD= 0.000012399419 Uele= -132.242905149925 186 SCF= 17 NormRD= 0.000009829877 Uele= -132.242909577276 187 SCF= 18 NormRD= 0.000001533149 Uele= -132.242912382264 188 SCF= 19 NormRD= 0.000001096279 Uele= -132.242910983576 189 SCF= 20 NormRD= 0.000000220942 Uele= -132.242909706446 190 SCF= 21 NormRD= 0.000000078432 Uele= -132.242909516076 191 SCF= 22 NormRD= 0.000000069717 Uele= -132.242909632990 192 SCF= 23 NormRD= 0.000000010555 Uele= -132.242909695641 193 SCF= 24 NormRD= 0.000000001599 Uele= -132.242909683378 194 SCF= 25 NormRD= 0.000000000875 Uele= -132.242909681473 195 SCF= 26 NormRD= 0.000000000581 Uele= -132.242909681682 196 197******************************************************* 198 Total energy (Hartree) at MD = 1 199******************************************************* 200 201 Uele. -132.242909681682 202 203 Ukin. 227.996899694035 204 UH0. -2843.055056298982 205 UH1. 2.649821296423 206 Una. -158.051455750393 207 Unl. -23.673086351780 208 Uxc0. -56.089374615834 209 Uxc1. -56.089374615834 210 Ucore. 2560.202650328739 211 Uhub. 0.000000000000 212 Ucs. 0.000000000000 213 Uzs. 0.000000000000 214 Uzo. 0.000000000000 215 Uef. 0.000000000000 216 UvdW 0.000000000000 217 Utot. -346.108976313626 218 219 Note: 220 221 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 222 223 Uene: band energy 224 Ukin: kinetic energy 225 UH0: electric part of screened Coulomb energy 226 UH1: difference electron-electron Coulomb energy 227 Una: neutral atom potential energy 228 Unl: non-local potential energy 229 Uxc0: exchange-correlation energy for alpha spin 230 Uxc1: exchange-correlation energy for beta spin 231 Ucore: core-core Coulomb energy 232 Uhub: LDA+U energy 233 Ucs: constraint energy for spin orientation 234 Uzs: Zeeman term for spin magnetic moment 235 Uzo: Zeeman term for orbital magnetic moment 236 Uef: electric energy by electric field 237 UvdW: semi-empirical vdW energy 238 239 (see also PRB 72, 045121(2005) for the energy contributions) 240 241 242 243 Chemical potential (Hartree) -0.234375000000 244 245*********************************************************** 246*********************************************************** 247 SCF history at MD= 2 248*********************************************************** 249*********************************************************** 250 251 SCF= 1 NormRD= 1.000000000000 Uele= -131.539859770160 252 SCF= 2 NormRD= 0.097687820268 Uele= -131.211846034555 253 SCF= 3 NormRD= 0.065907718613 Uele= -131.427556407787 254 SCF= 4 NormRD= 0.045420460877 Uele= -131.556134995236 255 SCF= 5 NormRD= 0.004125565194 Uele= -131.708636061659 256 SCF= 6 NormRD= 0.005367807209 Uele= -131.725204976747 257 SCF= 7 NormRD= 0.001325557728 Uele= -131.729990766183 258 SCF= 8 NormRD= 0.000489627596 Uele= -131.730839713290 259 SCF= 9 NormRD= 0.000363350759 Uele= -131.730580654664 260 SCF= 10 NormRD= 0.000035556547 Uele= -131.730496140177 261 SCF= 11 NormRD= 0.000011044242 Uele= -131.730493782758 262 SCF= 12 NormRD= 0.000006858927 Uele= -131.730493282939 263 SCF= 13 NormRD= 0.000000736320 Uele= -131.730492236660 264 SCF= 14 NormRD= 0.000000692315 Uele= -131.730492159671 265 SCF= 15 NormRD= 0.000000304795 Uele= -131.730491797062 266 SCF= 16 NormRD= 0.000000061091 Uele= -131.730491574651 267 SCF= 17 NormRD= 0.000000054532 Uele= -131.730491801126 268 SCF= 18 NormRD= 0.000000006166 Uele= -131.730491846135 269 SCF= 19 NormRD= 0.000000008209 Uele= -131.730491830596 270 SCF= 20 NormRD= 0.000000002228 Uele= -131.730491826528 271 SCF= 21 NormRD= 0.000000002832 Uele= -131.730491826558 272 273******************************************************* 274 Total energy (Hartree) at MD = 2 275******************************************************* 276 277 Uele. -131.730491826558 278 279 Ukin. 227.231396854462 280 UH0. -2834.608663245488 281 UH1. 2.687823734295 282 Una. -157.208501842329 283 Unl. -23.516879322842 284 Uxc0. -55.982531377684 285 Uxc1. -55.982531377684 286 Ucore. 2551.234846725466 287 Uhub. 0.000000000000 288 Ucs. 0.000000000000 289 Uzs. 0.000000000000 290 Uzo. 0.000000000000 291 Uef. 0.000000000000 292 UvdW 0.000000000000 293 Utot. -346.145039851802 294 295 Note: 296 297 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 298 299 Uene: band energy 300 Ukin: kinetic energy 301 UH0: electric part of screened Coulomb energy 302 UH1: difference electron-electron Coulomb energy 303 Una: neutral atom potential energy 304 Unl: non-local potential energy 305 Uxc0: exchange-correlation energy for alpha spin 306 Uxc1: exchange-correlation energy for beta spin 307 Ucore: core-core Coulomb energy 308 Uhub: LDA+U energy 309 Ucs: constraint energy for spin orientation 310 Uzs: Zeeman term for spin magnetic moment 311 Uzo: Zeeman term for orbital magnetic moment 312 Uef: electric energy by electric field 313 UvdW: semi-empirical vdW energy 314 315 (see also PRB 72, 045121(2005) for the energy contributions) 316 317 318 319 Chemical potential (Hartree) -0.234375000000 320 321*********************************************************** 322*********************************************************** 323 SCF history at MD= 3 324*********************************************************** 325*********************************************************** 326 327 SCF= 1 NormRD= 1.000000000000 Uele= -131.181368610636 328 SCF= 2 NormRD= 0.079677362155 Uele= -130.826892790168 329 SCF= 3 NormRD= 0.052401376830 Uele= -131.023726709534 330 SCF= 4 NormRD= 0.035355752331 Uele= -131.142590847086 331 SCF= 5 NormRD= 0.004274199268 Uele= -131.301085625253 332 SCF= 6 NormRD= 0.005382165623 Uele= -131.301443635988 333 SCF= 7 NormRD= 0.001365755867 Uele= -131.312028823308 334 SCF= 8 NormRD= 0.000467672829 Uele= -131.312669964602 335 SCF= 9 NormRD= 0.000248254960 Uele= -131.312344028421 336 SCF= 10 NormRD= 0.000090359709 Uele= -131.312280871763 337 SCF= 11 NormRD= 0.000003635341 Uele= -131.312277602830 338 SCF= 12 NormRD= 0.000004321142 Uele= -131.312276719058 339 SCF= 13 NormRD= 0.000000344882 Uele= -131.312275988478 340 SCF= 14 NormRD= 0.000000350111 Uele= -131.312275853070 341 SCF= 15 NormRD= 0.000000119691 Uele= -131.312275718295 342 SCF= 16 NormRD= 0.000000024646 Uele= -131.312275667013 343 SCF= 17 NormRD= 0.000000018559 Uele= -131.312275763915 344 SCF= 18 NormRD= 0.000000009389 Uele= -131.312275751915 345 SCF= 19 NormRD= 0.000000001583 Uele= -131.312275743776 346 SCF= 20 NormRD= 0.000000001064 Uele= -131.312275743449 347 348******************************************************* 349 Total energy (Hartree) at MD = 3 350******************************************************* 351 352 Uele. -131.312275743449 353 354 Ukin. 226.426200198684 355 UH0. -2827.095441651611 356 UH1. 2.720179009222 357 Una. -156.530177019164 358 Unl. -23.322859658686 359 Uxc0. -55.885166443541 360 Uxc1. -55.885166443541 361 Ucore. 2543.404326182737 362 Uhub. 0.000000000000 363 Ucs. 0.000000000000 364 Uzs. 0.000000000000 365 Uzo. 0.000000000000 366 Uef. 0.000000000000 367 UvdW 0.000000000000 368 Utot. -346.168105825900 369 370 Note: 371 372 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 373 374 Uene: band energy 375 Ukin: kinetic energy 376 UH0: electric part of screened Coulomb energy 377 UH1: difference electron-electron Coulomb energy 378 Una: neutral atom potential energy 379 Unl: non-local potential energy 380 Uxc0: exchange-correlation energy for alpha spin 381 Uxc1: exchange-correlation energy for beta spin 382 Ucore: core-core Coulomb energy 383 Uhub: LDA+U energy 384 Ucs: constraint energy for spin orientation 385 Uzs: Zeeman term for spin magnetic moment 386 Uzo: Zeeman term for orbital magnetic moment 387 Uef: electric energy by electric field 388 UvdW: semi-empirical vdW energy 389 390 (see also PRB 72, 045121(2005) for the energy contributions) 391 392 393 394 Chemical potential (Hartree) -0.234375000000 395 396*********************************************************** 397*********************************************************** 398 SCF history at MD= 4 399*********************************************************** 400*********************************************************** 401 402 SCF= 1 NormRD= 1.000000000000 Uele= -130.960054440765 403 SCF= 2 NormRD= 0.021002799038 Uele= -130.858027178885 404 SCF= 3 NormRD= 0.014113056107 Uele= -130.899581569247 405 SCF= 4 NormRD= 0.009814612888 Uele= -130.924379563861 406 SCF= 5 NormRD= 0.003259896307 Uele= -130.944776274595 407 SCF= 6 NormRD= 0.001941991343 Uele= -130.955637340524 408 SCF= 7 NormRD= 0.000640873242 Uele= -130.958498241993 409 SCF= 8 NormRD= 0.000117741243 Uele= -130.959268657569 410 SCF= 9 NormRD= 0.000099842754 Uele= -130.959320060166 411 SCF= 10 NormRD= 0.000029211312 Uele= -130.959298676220 412 SCF= 11 NormRD= 0.000004173293 Uele= -130.959279802356 413 SCF= 12 NormRD= 0.000001309706 Uele= -130.959279051454 414 SCF= 13 NormRD= 0.000000344774 Uele= -130.959279223552 415 SCF= 14 NormRD= 0.000000131389 Uele= -130.959279139707 416 SCF= 15 NormRD= 0.000000101126 Uele= -130.959279107306 417 SCF= 16 NormRD= 0.000000008935 Uele= -130.959279040692 418 SCF= 17 NormRD= 0.000000008862 Uele= -130.959279081916 419 SCF= 18 NormRD= 0.000000005067 Uele= -130.959279082864 420 421******************************************************* 422 Total energy (Hartree) at MD = 4 423******************************************************* 424 425 Uele. -130.959279082864 426 427 Ukin. 225.889944559754 428 UH0. -2821.142958521284 429 UH1. 2.747017737067 430 Una. -155.953570056365 431 Unl. -23.208565790468 432 Uxc0. -55.810495480744 433 Uxc1. -55.810495480744 434 Ucore. 2537.105095508139 435 Uhub. 0.000000000000 436 Ucs. 0.000000000000 437 Uzs. 0.000000000000 438 Uzo. 0.000000000000 439 Uef. 0.000000000000 440 UvdW 0.000000000000 441 Utot. -346.184027524643 442 443 Note: 444 445 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 446 447 Uene: band energy 448 Ukin: kinetic energy 449 UH0: electric part of screened Coulomb energy 450 UH1: difference electron-electron Coulomb energy 451 Una: neutral atom potential energy 452 Unl: non-local potential energy 453 Uxc0: exchange-correlation energy for alpha spin 454 Uxc1: exchange-correlation energy for beta spin 455 Ucore: core-core Coulomb energy 456 Uhub: LDA+U energy 457 Ucs: constraint energy for spin orientation 458 Uzs: Zeeman term for spin magnetic moment 459 Uzo: Zeeman term for orbital magnetic moment 460 Uef: electric energy by electric field 461 UvdW: semi-empirical vdW energy 462 463 (see also PRB 72, 045121(2005) for the energy contributions) 464 465 466 467 Chemical potential (Hartree) -0.234375000000 468 469*********************************************************** 470*********************************************************** 471 SCF history at MD= 5 472*********************************************************** 473*********************************************************** 474 475 SCF= 1 NormRD= 1.000000000000 Uele= -130.676720831002 476 SCF= 2 NormRD= 0.004916768476 Uele= -130.644920144702 477 SCF= 3 NormRD= 0.002437479001 Uele= -130.652005216275 478 SCF= 4 NormRD= 0.001476298271 Uele= -130.656253357704 479 SCF= 5 NormRD= 0.000791658888 Uele= -130.664310378254 480 SCF= 6 NormRD= 0.000552362833 Uele= -130.661980798589 481 SCF= 7 NormRD= 0.000192194392 Uele= -130.662286582805 482 SCF= 8 NormRD= 0.000049886938 Uele= -130.662795232746 483 SCF= 9 NormRD= 0.000010756001 Uele= -130.662897136363 484 SCF= 10 NormRD= 0.000010676475 Uele= -130.662890331404 485 SCF= 11 NormRD= 0.000001807803 Uele= -130.662881906482 486 SCF= 12 NormRD= 0.000000415033 Uele= -130.662881667214 487 SCF= 13 NormRD= 0.000000153698 Uele= -130.662881914367 488 SCF= 14 NormRD= 0.000000049345 Uele= -130.662881925860 489 SCF= 15 NormRD= 0.000000042346 Uele= -130.662881911688 490 SCF= 16 NormRD= 0.000000006361 Uele= -130.662881907916 491 SCF= 17 NormRD= 0.000000004371 Uele= -130.662881881519 492 SCF= 18 NormRD= 0.000000002425 Uele= -130.662881892898 493 SCF= 19 NormRD= 0.000000000230 Uele= -130.662881897035 494 SCF= 20 NormRD= 0.000000000370 Uele= -130.662881897473 495 496******************************************************* 497 Total energy (Hartree) at MD = 5 498******************************************************* 499 500 Uele. -130.662881897473 501 502 Ukin. 225.338133416479 503 UH0. -2815.831141209111 504 UH1. 2.770292784937 505 Una. -155.477637516128 506 Unl. -23.075756051116 507 Uxc0. -55.742254487086 508 Uxc1. -55.742254487086 509 Ucore. 2531.565256980840 510 Uhub. 0.000000000000 511 Ucs. 0.000000000000 512 Uzs. 0.000000000000 513 Uzo. 0.000000000000 514 Uef. 0.000000000000 515 UvdW 0.000000000000 516 Utot. -346.195360568269 517 518 Note: 519 520 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 521 522 Uene: band energy 523 Ukin: kinetic energy 524 UH0: electric part of screened Coulomb energy 525 UH1: difference electron-electron Coulomb energy 526 Una: neutral atom potential energy 527 Unl: non-local potential energy 528 Uxc0: exchange-correlation energy for alpha spin 529 Uxc1: exchange-correlation energy for beta spin 530 Ucore: core-core Coulomb energy 531 Uhub: LDA+U energy 532 Ucs: constraint energy for spin orientation 533 Uzs: Zeeman term for spin magnetic moment 534 Uzo: Zeeman term for orbital magnetic moment 535 Uef: electric energy by electric field 536 UvdW: semi-empirical vdW energy 537 538 (see also PRB 72, 045121(2005) for the energy contributions) 539 540 541 542 Chemical potential (Hartree) -0.234375000000 543 544*********************************************************** 545*********************************************************** 546 SCF history at MD= 6 547*********************************************************** 548*********************************************************** 549 550 SCF= 1 NormRD= 1.000000000000 Uele= -130.087764434888 551 SCF= 2 NormRD= 0.008358201768 Uele= -130.019628482908 552 SCF= 3 NormRD= 0.004159005425 Uele= -130.031786873815 553 SCF= 4 NormRD= 0.002409738005 Uele= -130.039037485206 554 SCF= 5 NormRD= 0.001350291208 Uele= -130.053580151964 555 SCF= 6 NormRD= 0.000881677347 Uele= -130.049385266156 556 SCF= 7 NormRD= 0.000451179151 Uele= -130.049681682395 557 SCF= 8 NormRD= 0.000108085999 Uele= -130.050315820749 558 SCF= 9 NormRD= 0.000022415767 Uele= -130.050640483018 559 SCF= 10 NormRD= 0.000023873238 Uele= -130.050625813043 560 SCF= 11 NormRD= 0.000002099093 Uele= -130.050606059336 561 SCF= 12 NormRD= 0.000000753032 Uele= -130.050605939015 562 SCF= 13 NormRD= 0.000000239424 Uele= -130.050606104739 563 SCF= 14 NormRD= 0.000000092557 Uele= -130.050606120213 564 SCF= 15 NormRD= 0.000000080292 Uele= -130.050606064734 565 SCF= 16 NormRD= 0.000000011327 Uele= -130.050606045380 566 SCF= 17 NormRD= 0.000000006917 Uele= -130.050606040280 567 SCF= 18 NormRD= 0.000000006420 Uele= -130.050606047190 568 SCF= 19 NormRD= 0.000000000479 Uele= -130.050606049509 569 SCF= 20 NormRD= 0.000000000234 Uele= -130.050606049569 570 571******************************************************* 572 Total energy (Hartree) at MD = 6 573******************************************************* 574 575 Uele. -130.050606049569 576 577 Ukin. 224.372954248715 578 UH0. -2805.070406717666 579 UH1. 2.818970197136 580 Una. -154.491243503490 581 Unl. -22.858987683383 582 Uxc0. -55.609403783132 583 Uxc1. -55.609403783132 584 Ucore. 2520.245398662260 585 Uhub. 0.000000000000 586 Ucs. 0.000000000000 587 Uzs. 0.000000000000 588 Uzo. 0.000000000000 589 Uef. 0.000000000000 590 UvdW 0.000000000000 591 Utot. -346.202122362691 592 593 Note: 594 595 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 596 597 Uene: band energy 598 Ukin: kinetic energy 599 UH0: electric part of screened Coulomb energy 600 UH1: difference electron-electron Coulomb energy 601 Una: neutral atom potential energy 602 Unl: non-local potential energy 603 Uxc0: exchange-correlation energy for alpha spin 604 Uxc1: exchange-correlation energy for beta spin 605 Ucore: core-core Coulomb energy 606 Uhub: LDA+U energy 607 Ucs: constraint energy for spin orientation 608 Uzs: Zeeman term for spin magnetic moment 609 Uzo: Zeeman term for orbital magnetic moment 610 Uef: electric energy by electric field 611 UvdW: semi-empirical vdW energy 612 613 (see also PRB 72, 045121(2005) for the energy contributions) 614 615 616 617 Chemical potential (Hartree) -0.234375000000 618 619*********************************************************** 620*********************************************************** 621 SCF history at MD= 7 622*********************************************************** 623*********************************************************** 624 625 SCF= 1 NormRD= 1.000000000000 Uele= -129.916773168249 626 SCF= 2 NormRD= 0.003598841761 Uele= -129.890649027747 627 SCF= 3 NormRD= 0.001895142938 Uele= -129.895490865169 628 SCF= 4 NormRD= 0.001138043764 Uele= -129.898550756449 629 SCF= 5 NormRD= 0.000522903320 Uele= -129.905008727150 630 SCF= 6 NormRD= 0.000193640471 Uele= -129.902868270390 631 SCF= 7 NormRD= 0.000153970914 Uele= -129.903477367085 632 SCF= 8 NormRD= 0.000032803140 Uele= -129.903706418967 633 SCF= 9 NormRD= 0.000010654413 Uele= -129.903719382094 634 SCF= 10 NormRD= 0.000007879338 Uele= -129.903706800068 635 SCF= 11 NormRD= 0.000000516565 Uele= -129.903703805215 636 SCF= 12 NormRD= 0.000000475276 Uele= -129.903703764656 637 SCF= 13 NormRD= 0.000000096727 Uele= -129.903703790950 638 SCF= 14 NormRD= 0.000000042019 Uele= -129.903703803204 639 SCF= 15 NormRD= 0.000000020842 Uele= -129.903703774080 640 SCF= 16 NormRD= 0.000000004081 Uele= -129.903703768499 641 SCF= 17 NormRD= 0.000000002097 Uele= -129.903703766453 642 SCF= 18 NormRD= 0.000000000479 Uele= -129.903703770517 643 SCF= 19 NormRD= 0.000000000173 Uele= -129.903703770216 644 645******************************************************* 646 Total energy (Hartree) at MD = 7 647******************************************************* 648 649 Uele. -129.903703770216 650 651 Ukin. 224.058074098648 652 UH0. -2706.679854404378 653 UH1. 2.829830100999 654 Una. -154.262655875932 655 Unl. -22.778835748326 656 Uxc0. -55.574330012644 657 Uxc1. -55.574330012644 658 Ucore. 2421.767611840381 659 Uhub. 0.000000000000 660 Ucs. 0.000000000000 661 Uzs. 0.000000000000 662 Uzo. 0.000000000000 663 Uef. 0.000000000000 664 UvdW 0.000000000000 665 Utot. -346.214490013897 666 667 Note: 668 669 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 670 671 Uene: band energy 672 Ukin: kinetic energy 673 UH0: electric part of screened Coulomb energy 674 UH1: difference electron-electron Coulomb energy 675 Una: neutral atom potential energy 676 Unl: non-local potential energy 677 Uxc0: exchange-correlation energy for alpha spin 678 Uxc1: exchange-correlation energy for beta spin 679 Ucore: core-core Coulomb energy 680 Uhub: LDA+U energy 681 Ucs: constraint energy for spin orientation 682 Uzs: Zeeman term for spin magnetic moment 683 Uzo: Zeeman term for orbital magnetic moment 684 Uef: electric energy by electric field 685 UvdW: semi-empirical vdW energy 686 687 (see also PRB 72, 045121(2005) for the energy contributions) 688 689 690 691 Chemical potential (Hartree) -0.234375000000 692 693*********************************************************** 694*********************************************************** 695 SCF history at MD= 8 696*********************************************************** 697*********************************************************** 698 699 SCF= 1 NormRD= 1.000000000000 Uele= -129.795789122808 700 SCF= 2 NormRD= 0.001436560204 Uele= -129.789047201093 701 SCF= 3 NormRD= 0.000772063638 Uele= -129.790476119791 702 SCF= 4 NormRD= 0.000473107772 Uele= -129.791383136352 703 SCF= 5 NormRD= 0.000214482305 Uele= -129.793301847812 704 SCF= 6 NormRD= 0.000082402771 Uele= -129.792511106285 705 SCF= 7 NormRD= 0.000046800362 Uele= -129.792763516479 706 SCF= 8 NormRD= 0.000012401147 Uele= -129.792852192551 707 SCF= 9 NormRD= 0.000003217750 Uele= -129.792861282757 708 SCF= 10 NormRD= 0.000003149957 Uele= -129.792859051378 709 SCF= 11 NormRD= 0.000000243112 Uele= -129.792857500554 710 SCF= 12 NormRD= 0.000000212444 Uele= -129.792857553100 711 SCF= 13 NormRD= 0.000000053359 Uele= -129.792857629617 712 SCF= 14 NormRD= 0.000000015009 Uele= -129.792857649375 713 SCF= 15 NormRD= 0.000000008582 Uele= -129.792857634530 714 SCF= 16 NormRD= 0.000000002787 Uele= -129.792857633419 715 SCF= 17 NormRD= 0.000000000888 Uele= -129.792857630164 716 SCF= 18 NormRD= 0.000000000808 Uele= -129.792857631728 717 SCF= 19 NormRD= 0.000000000201 Uele= -129.792857631770 718 719******************************************************* 720 Total energy (Hartree) at MD = 8 721******************************************************* 722 723 Uele. -129.792857631770 724 725 Ukin. 223.882605009619 726 UH0. -2704.836764874236 727 UH1. 2.838402719721 728 Una. -154.085713647345 729 Unl. -22.739136073178 730 Uxc0. -55.550493727056 731 Uxc1. -55.550493727056 732 Ucore. 2419.824620123612 733 Uhub. 0.000000000000 734 Ucs. 0.000000000000 735 Uzs. 0.000000000000 736 Uzo. 0.000000000000 737 Uef. 0.000000000000 738 UvdW 0.000000000000 739 Utot. -346.216974195918 740 741 Note: 742 743 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 744 745 Uene: band energy 746 Ukin: kinetic energy 747 UH0: electric part of screened Coulomb energy 748 UH1: difference electron-electron Coulomb energy 749 Una: neutral atom potential energy 750 Unl: non-local potential energy 751 Uxc0: exchange-correlation energy for alpha spin 752 Uxc1: exchange-correlation energy for beta spin 753 Ucore: core-core Coulomb energy 754 Uhub: LDA+U energy 755 Ucs: constraint energy for spin orientation 756 Uzs: Zeeman term for spin magnetic moment 757 Uzo: Zeeman term for orbital magnetic moment 758 Uef: electric energy by electric field 759 UvdW: semi-empirical vdW energy 760 761 (see also PRB 72, 045121(2005) for the energy contributions) 762 763 764 765 Chemical potential (Hartree) -0.234375000000 766 767*********************************************************** 768*********************************************************** 769 SCF history at MD= 9 770*********************************************************** 771*********************************************************** 772 773 SCF= 1 NormRD= 1.000000000000 Uele= -128.987974675652 774 SCF= 2 NormRD= 0.004869864032 Uele= -128.925015083094 775 SCF= 3 NormRD= 0.002594307423 Uele= -128.934313431172 776 SCF= 4 NormRD= 0.001724720977 Uele= -128.939871887779 777 SCF= 5 NormRD= 0.001461291195 Uele= -128.949652859934 778 SCF= 6 NormRD= 0.000502100469 Uele= -128.947617898699 779 SCF= 7 NormRD= 0.000396610495 Uele= -128.948671442531 780 SCF= 8 NormRD= 0.000045153099 Uele= -128.949259339336 781 SCF= 9 NormRD= 0.000027874555 Uele= -128.949273186686 782 SCF= 10 NormRD= 0.000008385616 Uele= -128.949263314648 783 SCF= 11 NormRD= 0.000001259157 Uele= -128.949256616524 784 SCF= 12 NormRD= 0.000000831329 Uele= -128.949256691877 785 SCF= 13 NormRD= 0.000000194053 Uele= -128.949256973621 786 SCF= 14 NormRD= 0.000000058387 Uele= -128.949257009660 787 SCF= 15 NormRD= 0.000000058794 Uele= -128.949256976807 788 SCF= 16 NormRD= 0.000000005617 Uele= -128.949256966578 789 SCF= 17 NormRD= 0.000000006331 Uele= -128.949256951066 790 SCF= 18 NormRD= 0.000000003673 Uele= -128.949256959647 791 SCF= 19 NormRD= 0.000000001324 Uele= -128.949256962593 792 SCF= 20 NormRD= 0.000000000347 Uele= -128.949256963165 793 794******************************************************* 795 Total energy (Hartree) at MD = 9 796******************************************************* 797 798 Uele. -128.949256963165 799 800 Ukin. 222.475857412617 801 UH0. -2690.624559762380 802 UH1. 2.905357525610 803 Una. -152.754938266187 804 Unl. -22.408544538684 805 Uxc0. -55.364464488113 806 Uxc1. -55.364464488113 807 Ucore. 2404.911139755151 808 Uhub. 0.000000000000 809 Ucs. 0.000000000000 810 Uzs. 0.000000000000 811 Uzo. 0.000000000000 812 Uef. 0.000000000000 813 UvdW 0.000000000000 814 Utot. -346.224616850098 815 816 Note: 817 818 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 819 820 Uene: band energy 821 Ukin: kinetic energy 822 UH0: electric part of screened Coulomb energy 823 UH1: difference electron-electron Coulomb energy 824 Una: neutral atom potential energy 825 Unl: non-local potential energy 826 Uxc0: exchange-correlation energy for alpha spin 827 Uxc1: exchange-correlation energy for beta spin 828 Ucore: core-core Coulomb energy 829 Uhub: LDA+U energy 830 Ucs: constraint energy for spin orientation 831 Uzs: Zeeman term for spin magnetic moment 832 Uzo: Zeeman term for orbital magnetic moment 833 Uef: electric energy by electric field 834 UvdW: semi-empirical vdW energy 835 836 (see also PRB 72, 045121(2005) for the energy contributions) 837 838 839 840 Chemical potential (Hartree) -0.234375000000 841 842*********************************************************** 843*********************************************************** 844 SCF history at MD=10 845*********************************************************** 846*********************************************************** 847 848 SCF= 1 NormRD= 1.000000000000 Uele= -128.848267157419 849 SCF= 2 NormRD= 0.000586211842 Uele= -128.841766830653 850 SCF= 3 NormRD= 0.000374413076 Uele= -128.842904638316 851 SCF= 4 NormRD= 0.000260929266 Uele= -128.843599208570 852 SCF= 5 NormRD= 0.000159984955 Uele= -128.844516946148 853 SCF= 6 NormRD= 0.000067362490 Uele= -128.844546382404 854 SCF= 7 NormRD= 0.000037902162 Uele= -128.844689451731 855 SCF= 8 NormRD= 0.000007328833 Uele= -128.844740780243 856 SCF= 9 NormRD= 0.000003894068 Uele= -128.844746504696 857 SCF= 10 NormRD= 0.000001857620 Uele= -128.844744855054 858 SCF= 11 NormRD= 0.000000248344 Uele= -128.844742887173 859 SCF= 12 NormRD= 0.000000142344 Uele= -128.844742921458 860 SCF= 13 NormRD= 0.000000046536 Uele= -128.844742998122 861 SCF= 14 NormRD= 0.000000008986 Uele= -128.844743002970 862 SCF= 15 NormRD= 0.000000006237 Uele= -128.844742995326 863 SCF= 16 NormRD= 0.000000001869 Uele= -128.844742990911 864 SCF= 17 NormRD= 0.000000000802 Uele= -128.844742993439 865 SCF= 18 NormRD= 0.000000000555 Uele= -128.844742994177 866 867******************************************************* 868 Total energy (Hartree) at MD =10 869******************************************************* 870 871 Uele. -128.844742994177 872 873 Ukin. 222.301780548399 874 UH0. -2688.861044178862 875 UH1. 2.913715127290 876 Una. -152.591355168391 877 Unl. -22.367291806455 878 Uxc0. -55.341405693686 879 Uxc1. -55.341405693686 880 Ucore. 2403.062285737511 881 Uhub. 0.000000000000 882 Ucs. 0.000000000000 883 Uzs. 0.000000000000 884 Uzo. 0.000000000000 885 Uef. 0.000000000000 886 UvdW 0.000000000000 887 Utot. -346.224721127880 888 889 Note: 890 891 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 892 893 Uene: band energy 894 Ukin: kinetic energy 895 UH0: electric part of screened Coulomb energy 896 UH1: difference electron-electron Coulomb energy 897 Una: neutral atom potential energy 898 Unl: non-local potential energy 899 Uxc0: exchange-correlation energy for alpha spin 900 Uxc1: exchange-correlation energy for beta spin 901 Ucore: core-core Coulomb energy 902 Uhub: LDA+U energy 903 Ucs: constraint energy for spin orientation 904 Uzs: Zeeman term for spin magnetic moment 905 Uzo: Zeeman term for orbital magnetic moment 906 Uef: electric energy by electric field 907 UvdW: semi-empirical vdW energy 908 909 (see also PRB 72, 045121(2005) for the energy contributions) 910 911 912 913 Chemical potential (Hartree) -0.234375000000 914 915*********************************************************** 916*********************************************************** 917 SCF history at MD=11 918*********************************************************** 919*********************************************************** 920 921 SCF= 1 NormRD= 1.000000000000 Uele= -128.828492230484 922 SCF= 2 NormRD= 0.000622621153 Uele= -128.831813310637 923 SCF= 3 NormRD= 0.000346803970 Uele= -128.831458092556 924 SCF= 4 NormRD= 0.000247310753 Uele= -128.831248287104 925 SCF= 5 NormRD= 0.000232953359 Uele= -128.830947691908 926 SCF= 6 NormRD= 0.000091411628 Uele= -128.830912523779 927 SCF= 7 NormRD= 0.000017249730 Uele= -128.830877152246 928 SCF= 8 NormRD= 0.000010425697 Uele= -128.830848141689 929 SCF= 9 NormRD= 0.000005025500 Uele= -128.830841387541 930 SCF= 10 NormRD= 0.000000726040 Uele= -128.830843997828 931 SCF= 11 NormRD= 0.000000261358 Uele= -128.830847618018 932 SCF= 12 NormRD= 0.000000093066 Uele= -128.830847684649 933 SCF= 13 NormRD= 0.000000038211 Uele= -128.830847504843 934 SCF= 14 NormRD= 0.000000009589 Uele= -128.830847463789 935 SCF= 15 NormRD= 0.000000008222 Uele= -128.830847480378 936 SCF= 16 NormRD= 0.000000001595 Uele= -128.830847484174 937 SCF= 17 NormRD= 0.000000000871 Uele= -128.830847483549 938 939******************************************************* 940 Total energy (Hartree) at MD =11 941******************************************************* 942 943 Uele. -128.830847483549 944 945 Ukin. 222.278684848648 946 UH0. -2688.626433056779 947 UH1. 2.914829139266 948 Una. -152.569558562521 949 Unl. -22.361827511290 950 Uxc0. -55.338337209997 951 Uxc1. -55.338337209997 952 Ucore. 2402.816254719874 953 Uhub. 0.000000000000 954 Ucs. 0.000000000000 955 Uzs. 0.000000000000 956 Uzo. 0.000000000000 957 Uef. 0.000000000000 958 UvdW 0.000000000000 959 Utot. -346.224724842795 960 961 Note: 962 963 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 964 965 Uene: band energy 966 Ukin: kinetic energy 967 UH0: electric part of screened Coulomb energy 968 UH1: difference electron-electron Coulomb energy 969 Una: neutral atom potential energy 970 Unl: non-local potential energy 971 Uxc0: exchange-correlation energy for alpha spin 972 Uxc1: exchange-correlation energy for beta spin 973 Ucore: core-core Coulomb energy 974 Uhub: LDA+U energy 975 Ucs: constraint energy for spin orientation 976 Uzs: Zeeman term for spin magnetic moment 977 Uzo: Zeeman term for orbital magnetic moment 978 Uef: electric energy by electric field 979 UvdW: semi-empirical vdW energy 980 981 (see also PRB 72, 045121(2005) for the energy contributions) 982 983 984 985 Chemical potential (Hartree) -0.234375000000 986 987*********************************************************** 988*********************************************************** 989 SCF history at MD=12 990*********************************************************** 991*********************************************************** 992 993 SCF= 1 NormRD= 1.000000000000 Uele= -128.829091195159 994 SCF= 2 NormRD= 0.000287440328 Uele= -128.829299679120 995 SCF= 3 NormRD= 0.000165026086 Uele= -128.829251609495 996 SCF= 4 NormRD= 0.000118156184 Uele= -128.829231154862 997 SCF= 5 NormRD= 0.000114094179 Uele= -128.829251239488 998 SCF= 6 NormRD= 0.000036590787 Uele= -128.829220863371 999 SCF= 7 NormRD= 0.000006028618 Uele= -128.829215407448 1000 SCF= 8 NormRD= 0.000005137032 Uele= -128.829211397757 1001 SCF= 9 NormRD= 0.000001504925 Uele= -128.829210794402 1002 SCF= 10 NormRD= 0.000000209640 Uele= -128.829211396245 1003 SCF= 11 NormRD= 0.000000135171 Uele= -128.829212088344 1004 SCF= 12 NormRD= 0.000000045373 Uele= -128.829212118144 1005 SCF= 13 NormRD= 0.000000015395 Uele= -128.829212033103 1006 SCF= 14 NormRD= 0.000000005666 Uele= -128.829211990352 1007 SCF= 15 NormRD= 0.000000004094 Uele= -128.829212003788 1008 SCF= 16 NormRD= 0.000000001034 Uele= -128.829212010892 1009 SCF= 17 NormRD= 0.000000000313 Uele= -128.829212009695 1010 SCF= 18 NormRD= 0.000000000337 Uele= -128.829212009407 1011 1012******************************************************* 1013 Total energy (Hartree) at MD =12 1014******************************************************* 1015 1016 Uele. -128.829212009407 1017 1018 Ukin. 222.275769808711 1019 UH0. -2688.598192477660 1020 UH1. 2.914968942018 1021 Una. -152.566827696466 1022 Unl. -22.361139678766 1023 Uxc0. -55.337950583003 1024 Uxc1. -55.337950583003 1025 Ucore. 2402.786593293945 1026 Uhub. 0.000000000000 1027 Ucs. 0.000000000000 1028 Uzs. 0.000000000000 1029 Uzo. 0.000000000000 1030 Uef. 0.000000000000 1031 UvdW 0.000000000000 1032 Utot. -346.224728974223 1033 1034 Note: 1035 1036 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1037 1038 Uene: band energy 1039 Ukin: kinetic energy 1040 UH0: electric part of screened Coulomb energy 1041 UH1: difference electron-electron Coulomb energy 1042 Una: neutral atom potential energy 1043 Unl: non-local potential energy 1044 Uxc0: exchange-correlation energy for alpha spin 1045 Uxc1: exchange-correlation energy for beta spin 1046 Ucore: core-core Coulomb energy 1047 Uhub: LDA+U energy 1048 Ucs: constraint energy for spin orientation 1049 Uzs: Zeeman term for spin magnetic moment 1050 Uzo: Zeeman term for orbital magnetic moment 1051 Uef: electric energy by electric field 1052 UvdW: semi-empirical vdW energy 1053 1054 (see also PRB 72, 045121(2005) for the energy contributions) 1055 1056 1057 1058 Chemical potential (Hartree) -0.234375000000 1059 1060*********************************************************** 1061*********************************************************** 1062 SCF history at MD=13 1063*********************************************************** 1064*********************************************************** 1065 1066 SCF= 1 NormRD= 1.000000000000 Uele= -128.834306096445 1067 SCF= 2 NormRD= 0.000236448337 Uele= -128.834307341044 1068 SCF= 3 NormRD= 0.000092476582 Uele= -128.834306515762 1069 SCF= 4 NormRD= 0.000059635946 Uele= -128.834310405002 1070 SCF= 5 NormRD= 0.000056858665 Uele= -128.834330726738 1071 SCF= 6 NormRD= 0.000039020308 Uele= -128.834313954687 1072 SCF= 7 NormRD= 0.000005892790 Uele= -128.834314078475 1073 SCF= 8 NormRD= 0.000003054468 Uele= -128.834318032847 1074 SCF= 9 NormRD= 0.000001514016 Uele= -128.834319060089 1075 SCF= 10 NormRD= 0.000000169287 Uele= -128.834318655906 1076 SCF= 11 NormRD= 0.000000132270 Uele= -128.834318420041 1077 SCF= 12 NormRD= 0.000000032795 Uele= -128.834318337216 1078 SCF= 13 NormRD= 0.000000007699 Uele= -128.834318372402 1079 SCF= 14 NormRD= 0.000000005006 Uele= -128.834318409959 1080 SCF= 15 NormRD= 0.000000002912 Uele= -128.834318402924 1081 SCF= 16 NormRD= 0.000000000734 Uele= -128.834318396440 1082 SCF= 17 NormRD= 0.000000000138 Uele= -128.834318396152 1083 1084******************************************************* 1085 Total energy (Hartree) at MD =13 1086******************************************************* 1087 1088 Uele. -128.834318396152 1089 1090 Ukin. 222.284104053174 1091 UH0. -2688.683924617299 1092 UH1. 2.914565980669 1093 Una. -152.574715756396 1094 Unl. -22.363111169938 1095 Uxc0. -55.339058865451 1096 Uxc1. -55.339058865451 1097 Ucore. 2402.876469663461 1098 Uhub. 0.000000000000 1099 Ucs. 0.000000000000 1100 Uzs. 0.000000000000 1101 Uzo. 0.000000000000 1102 Uef. 0.000000000000 1103 UvdW 0.000000000000 1104 Utot. -346.224729577232 1105 1106 Note: 1107 1108 Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW 1109 1110 Uene: band energy 1111 Ukin: kinetic energy 1112 UH0: electric part of screened Coulomb energy 1113 UH1: difference electron-electron Coulomb energy 1114 Una: neutral atom potential energy 1115 Unl: non-local potential energy 1116 Uxc0: exchange-correlation energy for alpha spin 1117 Uxc1: exchange-correlation energy for beta spin 1118 Ucore: core-core Coulomb energy 1119 Uhub: LDA+U energy 1120 Ucs: constraint energy for spin orientation 1121 Uzs: Zeeman term for spin magnetic moment 1122 Uzo: Zeeman term for orbital magnetic moment 1123 Uef: electric energy by electric field 1124 UvdW: semi-empirical vdW energy 1125 1126 (see also PRB 72, 045121(2005) for the energy contributions) 1127 1128 1129 1130 Chemical potential (Hartree) -0.234375000000 1131 1132*********************************************************** 1133*********************************************************** 1134 Eigenvalues (Hartree) for SCF KS-eq. 1135*********************************************************** 1136*********************************************************** 1137 1138 Chemical Potential (Hartree) = -0.23437500000000 1139 Number of States = 240.00000000000000 1140 HOMO = 120 1141 Eigenvalues 1142 Up-spin Down-spin 1143 1 -0.94274506882937 -0.94274506882937 1144 2 -0.92532408636501 -0.92532408636501 1145 3 -0.92530986473008 -0.92530986473008 1146 4 -0.92527561020974 -0.92527561020974 1147 5 -0.89151731073174 -0.89151731073174 1148 6 -0.89150414494033 -0.89150414494033 1149 7 -0.89149577340434 -0.89149577340434 1150 8 -0.89148988844196 -0.89148988844196 1151 9 -0.89144564238560 -0.89144564238560 1152 10 -0.85669628788960 -0.85669628788960 1153 11 -0.85669472338978 -0.85669472338978 1154 12 -0.85664951111807 -0.85664951111807 1155 13 -0.82414898628421 -0.82414898628421 1156 14 -0.82413586515541 -0.82413586515541 1157 15 -0.82411124032613 -0.82411124032613 1158 16 -0.82410042999324 -0.82410042999324 1159 17 -0.77931239954483 -0.77931239954483 1160 18 -0.77930433979473 -0.77930433979473 1161 19 -0.77924786333501 -0.77924786333501 1162 20 -0.77921414261740 -0.77921414261740 1163 21 -0.77920943671185 -0.77920943671185 1164 22 -0.76403200334898 -0.76403200334898 1165 23 -0.76402383570963 -0.76402383570963 1166 24 -0.76401794157191 -0.76401794157191 1167 25 -0.76400162985067 -0.76400162985067 1168 26 -0.71748215088266 -0.71748215088266 1169 27 -0.71747467792797 -0.71747467792797 1170 28 -0.71745314144596 -0.71745314144596 1171 29 -0.71742524991145 -0.71742524991145 1172 30 -0.71740157947473 -0.71740157947473 1173 31 -0.69476971165685 -0.69476971165685 1174 32 -0.69475162749185 -0.69475162749185 1175 33 -0.69471700498134 -0.69471700498134 1176 34 -0.64840680138636 -0.64840680138636 1177 35 -0.64840072217160 -0.64840072217160 1178 36 -0.64839428620625 -0.64839428620625 1179 37 -0.62975637340407 -0.62975637340407 1180 38 -0.62970962886886 -0.62970962886886 1181 39 -0.62966311998971 -0.62966311998971 1182 40 -0.62419011130832 -0.62419011130832 1183 41 -0.62415788102128 -0.62415788102128 1184 42 -0.62414650383372 -0.62414650383372 1185 43 -0.62414375749984 -0.62414375749984 1186 44 -0.62412215907570 -0.62412215907570 1187 45 -0.56169664992116 -0.56169664992116 1188 46 -0.54724628739775 -0.54724628739775 1189 47 -0.54708287952680 -0.54708287952680 1190 48 -0.54707522981531 -0.54707522981531 1191 49 -0.54705012649035 -0.54705012649035 1192 50 -0.54328292348591 -0.54328292348591 1193 51 -0.54325730997619 -0.54325730997619 1194 52 -0.54323650589290 -0.54323650589290 1195 53 -0.54322721035704 -0.54322721035704 1196 54 -0.54322490295471 -0.54322490295471 1197 55 -0.50311028994719 -0.50311028994719 1198 56 -0.50307973630421 -0.50307973630421 1199 57 -0.50304740325823 -0.50304740325823 1200 58 -0.47750795343643 -0.47750795343643 1201 59 -0.47750670941006 -0.47750670941006 1202 60 -0.47750260093855 -0.47750260093855 1203 61 -0.46678035733042 -0.46678035733042 1204 62 -0.46676595447759 -0.46676595447759 1205 63 -0.46675004347929 -0.46675004347929 1206 64 -0.46663123626902 -0.46663123626902 1207 65 -0.44907663949824 -0.44907663949824 1208 66 -0.44371713088755 -0.44371713088755 1209 67 -0.44368118783316 -0.44368118783316 1210 68 -0.44361721671317 -0.44361721671317 1211 69 -0.44357474880592 -0.44357474880592 1212 70 -0.44356082215220 -0.44356082215220 1213 71 -0.43869768652716 -0.43869768652716 1214 72 -0.43862808786408 -0.43862808786408 1215 73 -0.43862735786619 -0.43862735786619 1216 74 -0.43860771369420 -0.43860771369420 1217 75 -0.43134527697835 -0.43134527697835 1218 76 -0.43132959484961 -0.43132959484961 1219 77 -0.43132714539641 -0.43132714539641 1220 78 -0.43091845859036 -0.43091845859036 1221 79 -0.43090893346197 -0.43090893346197 1222 80 -0.43088713573598 -0.43088713573598 1223 81 -0.40993739552978 -0.40993739552978 1224 82 -0.40988562726500 -0.40988562726500 1225 83 -0.40988094648221 -0.40988094648221 1226 84 -0.40981525369860 -0.40981525369860 1227 85 -0.39591168829280 -0.39591168829280 1228 86 -0.39588795109882 -0.39588795109882 1229 87 -0.39578138413875 -0.39578138413875 1230 88 -0.39577718715270 -0.39577718715270 1231 89 -0.39577277948561 -0.39577277948561 1232 90 -0.37553392011226 -0.37553392011226 1233 91 -0.37549986297851 -0.37549986297851 1234 92 -0.37536459164160 -0.37536459164160 1235 93 -0.37535056482597 -0.37535056482597 1236 94 -0.37533959222562 -0.37533959222562 1237 95 -0.36457125071226 -0.36457125071226 1238 96 -0.36455893627899 -0.36455893627899 1239 97 -0.36454571846569 -0.36454571846569 1240 98 -0.36439156679055 -0.36439156679055 1241 99 -0.36434843617020 -0.36434843617020 1242 100 -0.35451573967471 -0.35451573967471 1243 101 -0.35451121519606 -0.35451121519606 1244 102 -0.35448168188940 -0.35448168188940 1245 103 -0.33645900540079 -0.33645900540079 1246 104 -0.33640561320157 -0.33640561320157 1247 105 -0.33638446077219 -0.33638446077219 1248 106 -0.33638150340558 -0.33638150340558 1249 107 -0.28572065355753 -0.28572065355753 1250 108 -0.28571421688048 -0.28571421688048 1251 109 -0.28551821749251 -0.28551821749251 1252 110 -0.28549223313162 -0.28549223313162 1253 111 -0.28548707594152 -0.28548707594152 1254 112 -0.28272247439522 -0.28272247439522 1255 113 -0.28247110555045 -0.28247110555045 1256 114 -0.28246577935650 -0.28246577935650 1257 115 -0.28245118333917 -0.28245118333917 1258 116 -0.24540613012792 -0.24540613012792 1259 117 -0.24538337957881 -0.24538337957881 1260 118 -0.24531092396571 -0.24531092396571 1261 119 -0.24530807454305 -0.24530807454305 1262 120 -0.24527191464391 -0.24527191464391 1263 121 -0.18563666107459 -0.18563666107459 1264 122 -0.18562095512885 -0.18562095512885 1265 123 -0.18558956402004 -0.18558956402004 1266 124 -0.15198616682983 -0.15198616682983 1267 125 -0.15195575995486 -0.15195575995486 1268 126 -0.15192830656140 -0.15192830656140 1269 127 -0.10920209635226 -0.10920209635226 1270 128 -0.10916384946022 -0.10916384946022 1271 129 -0.10915860734178 -0.10915860734178 1272 130 -0.10786058365003 -0.10786058365003 1273 131 -0.10781612837130 -0.10781612837130 1274 132 -0.10750504366868 -0.10750504366868 1275 133 -0.10746456789172 -0.10746456789172 1276 134 -0.10745351956069 -0.10745351956069 1277 135 -0.06150803951801 -0.06150803951801 1278 136 -0.06150113954875 -0.06150113954875 1279 137 -0.06148877397392 -0.06148877397392 1280 138 -0.06139144796894 -0.06139144796894 1281 139 -0.06133731405686 -0.06133731405686 1282 140 -0.04308877479132 -0.04308877479132 1283 141 -0.04267418830166 -0.04267418830166 1284 142 -0.04263594147266 -0.04263594147266 1285 143 -0.04261321125460 -0.04261321125460 1286 144 -0.02293326847636 -0.02293326847636 1287 145 -0.02290498498496 -0.02290498498496 1288 146 -0.02289380117802 -0.02289380117802 1289 147 -0.02276207040005 -0.02276207040005 1290 148 -0.00993164224278 -0.00993164224278 1291 149 -0.00991613468413 -0.00991613468413 1292 150 -0.00988247084956 -0.00988247084956 1293 151 0.06350806831070 0.06350806831070 1294 152 0.06351607359959 0.06351607359959 1295 153 0.06352381679403 0.06352381679403 1296 154 0.10278170683484 0.10278170683484 1297 155 0.10279559959804 0.10279559959804 1298 156 0.10282745726050 0.10282745726050 1299 157 0.11874146622369 0.11874146622369 1300 158 0.11875184294012 0.11875184294012 1301 159 0.11881287892505 0.11881287892505 1302 160 0.11882815047636 0.11882815047636 1303 161 0.11885021708669 0.11885021708669 1304 162 0.16678662283736 0.16678662283736 1305 163 0.16680812514891 0.16680812514891 1306 164 0.16686060089814 0.16686060089814 1307 165 0.16692707367706 0.16692707367706 1308 166 0.17206370185942 0.17206370185942 1309 167 0.17212106114879 0.17212106114879 1310 168 0.17221987273599 0.17221987273599 1311 169 0.20516779557531 0.20516779557531 1312 170 0.20520163091296 0.20520163091296 1313 171 0.20522014103832 0.20522014103832 1314 172 0.20525368810244 0.20525368810244 1315 173 0.20526892308379 0.20526892308379 1316 174 0.20543744926684 0.20543744926684 1317 175 0.20553661488882 0.20553661488882 1318 176 0.20562678126182 0.20562678126182 1319 177 0.20564871766068 0.20564871766068 1320 178 0.20574101723221 0.20574101723221 1321 179 0.23254723052871 0.23254723052871 1322 180 0.23257830404781 0.23257830404781 1323 181 0.23258709613450 0.23258709613450 1324 182 0.23264982186533 0.23264982186533 1325 183 0.26649659590719 0.26649659590719 1326 184 0.26650876921794 0.26650876921794 1327 185 0.26651971415780 0.26651971415780 1328 186 0.27545282972589 0.27545282972589 1329 187 0.27553205414924 0.27553205414924 1330 188 0.27556373278164 0.27556373278164 1331 189 0.28319636184911 0.28319636184911 1332 190 0.28321537508409 0.28321537508409 1333 191 0.28322537491203 0.28322537491203 1334 192 0.28328170637037 0.28328170637037 1335 193 0.28332315833012 0.28332315833012 1336 194 0.32818349777190 0.32818349777190 1337 195 0.32818855689998 0.32818855689998 1338 196 0.32829831287615 0.32829831287615 1339 197 0.33242757732122 0.33242757732122 1340 198 0.33246514630412 0.33246514630412 1341 199 0.33251587295981 0.33251587295981 1342 200 0.35645928085449 0.35645928085449 1343 201 0.35648894081854 0.35648894081854 1344 202 0.35653437643575 0.35653437643575 1345 203 0.35670535876529 0.35670535876529 1346 204 0.36093512617230 0.36093512617230 1347 205 0.36100821385673 0.36100821385673 1348 206 0.36104704719601 0.36104704719601 1349 207 0.36109497337336 0.36109497337336 1350 208 0.36111824162443 0.36111824162443 1351 209 0.36276205684558 0.36276205684558 1352 210 0.36279483838377 0.36279483838377 1353 211 0.36283756425804 0.36283756425804 1354 212 0.36286590120449 0.36286590120449 1355 213 0.37035398846890 0.37035398846890 1356 214 0.37037485691522 0.37037485691522 1357 215 0.37040652809291 0.37040652809291 1358 216 0.41102192916204 0.41102192916204 1359 217 0.41109463760445 0.41109463760445 1360 218 0.41123173173837 0.41123173173837 1361 219 0.41124326882359 0.41124326882359 1362 220 0.41128463364290 0.41128463364290 1363 221 0.42115235487252 0.42115235487252 1364 222 0.42118758277873 0.42118758277873 1365 223 0.42125580184465 0.42125580184465 1366 224 0.42151260885453 0.42151260885453 1367 225 0.42153024401305 0.42153024401305 1368 226 0.44309154080048 0.44309154080048 1369 227 0.44337165938282 0.44337165938282 1370 228 0.44343308448873 0.44343308448873 1371 229 0.44349709559031 0.44349709559031 1372 230 0.47153679042827 0.47153679042827 1373 231 0.47163111704516 0.47163111704516 1374 232 0.47165223696035 0.47165223696035 1375 233 0.48482125197113 0.48482125197113 1376 234 0.50237924512259 0.50237924512259 1377 235 0.50849467400976 0.50849467400976 1378 236 0.50851371685536 0.50851371685536 1379 237 0.50851864758264 0.50851864758264 1380 238 0.52969472921079 0.52969472921079 1381 239 0.52973423410966 0.52973423410966 1382 240 0.52976963793024 0.52976963793024 1383 241 0.52980181547323 0.52980181547323 1384 242 0.54341693697676 0.54341693697676 1385 243 0.54343680626972 0.54343680626972 1386 244 0.54348722974227 0.54348722974227 1387 245 0.55845075533888 0.55845075533888 1388 246 0.55848130965890 0.55848130965890 1389 247 0.55918433980533 0.55918433980533 1390 248 0.55921963606193 0.55921963606193 1391 249 0.55922692432893 0.55922692432893 1392 250 0.63320862859833 0.63320862859833 1393 251 0.63348412440702 0.63348412440702 1394 252 0.63350566696434 0.63350566696434 1395 253 0.63352670492860 0.63352670492860 1396 254 0.71078435847638 0.71078435847638 1397 255 0.71078898618327 0.71078898618327 1398 256 0.71080952369110 0.71080952369110 1399 257 0.81799340198543 0.81799340198543 1400 258 0.81801221693514 0.81801221693514 1401 259 0.81917688474220 0.81917688474220 1402 260 0.81919521480036 0.81919521480036 1403 261 0.81921204520389 0.81921204520389 1404 262 0.82214717826752 0.82214717826752 1405 263 0.82484416035835 0.82484416035835 1406 264 0.82487265072842 0.82487265072842 1407 265 0.82489488583071 0.82489488583071 1408 266 0.94010148396746 0.94010148396746 1409 267 0.94021759376254 0.94021759376254 1410 268 0.94027161480125 0.94027161480125 1411 269 0.98463071078011 0.98463071078011 1412 270 0.98464228108164 0.98464228108164 1413 271 0.98467178380245 0.98467178380245 1414 272 1.06399134118945 1.06399134118945 1415 273 1.06407243625718 1.06407243625718 1416 274 1.06520011183828 1.06520011183828 1417 275 1.06521407976879 1.06521407976879 1418 276 1.06527143990453 1.06527143990453 1419 277 1.11024990883652 1.11024990883652 1420 278 1.11037407908727 1.11037407908727 1421 279 1.11332513935688 1.11332513935688 1422 280 1.11339779625020 1.11339779625020 1423 281 1.11343291943394 1.11343291943394 1424 282 1.17135571790654 1.17135571790654 1425 283 1.17136916991909 1.17136916991909 1426 284 1.17141391013777 1.17141391013777 1427 285 1.18268705841848 1.18268705841848 1428 286 1.18269764089575 1.18269764089575 1429 287 1.18280248935274 1.18280248935274 1430 288 1.18512792180816 1.18512792180816 1431 289 1.18514202065527 1.18514202065527 1432 290 1.18613667999082 1.18613667999082 1433 291 1.19015169945498 1.19015169945498 1434 292 1.19016416126494 1.19016416126494 1435 293 1.19018857970792 1.19018857970792 1436 294 1.34919586607152 1.34919586607152 1437 295 1.34933323733963 1.34933323733963 1438 296 1.34937994437227 1.34937994437227 1439 297 1.35584739940981 1.35584739940981 1440 298 1.40528005453890 1.40528005453890 1441 299 1.40537290887816 1.40537290887816 1442 300 1.40543659616040 1.40543659616040 1443 1444*********************************************************** 1445*********************************************************** 1446 History of geometry optimization 1447*********************************************************** 1448*********************************************************** 1449 1450 MD_iter SD_scaling |Maximum force| Maximum step Utot 1451 (Hartree/Bohr) (Ang) (Hartree) 1452 1453 1 1.25981732 0.03859629 0.02573086 -346.10897631 1454 2 1.25981732 0.02914281 0.01942854 -346.14503985 1455 3 1.25981732 0.02392063 0.01594709 -346.16810583 1456 4 1.25981732 0.01811673 0.01207782 -346.18402752 1457 5 3.14954331 0.01436240 0.02393734 -346.19536057 1458 6 3.14954331 0.02372862 0.01255664 -346.20212236 1459 7 3.14954331 0.00728102 0.00309598 -346.21449001 1460 8 3.14954331 0.00563876 0.02634572 -346.21697420 1461 9 3.14954331 0.00088398 0.00339523 -346.22461685 1462 10 3.14954331 0.00027976 0.00056170 -346.22472113 1463 11 3.14954331 0.00018430 0.00052421 -346.22472484 1464 12 3.14954331 0.00012281 0.00035189 -346.22472897 1465 13 3.14954331 0.00007243 0.00000000 -346.22472958 1466 1467*********************************************************** 1468*********************************************************** 1469 Mulliken populations 1470*********************************************************** 1471*********************************************************** 1472 1473 Total spin moment (muB) 0.000000000 1474 1475 Up spin Down spin Sum Diff 1476 1 C 1.999948340 1.999948340 3.999896681 0.000000000 1477 2 C 1.999989444 1.999989444 3.999978887 0.000000000 1478 3 C 1.999944967 1.999944967 3.999889934 0.000000000 1479 4 C 2.000088493 2.000088493 4.000176985 0.000000000 1480 5 C 1.999955005 1.999955005 3.999910010 0.000000000 1481 6 C 2.000087908 2.000087908 4.000175817 0.000000000 1482 7 C 1.999954162 1.999954162 3.999908325 0.000000000 1483 8 C 1.999947421 1.999947421 3.999894841 0.000000000 1484 9 C 1.999999399 1.999999399 3.999998798 0.000000000 1485 10 C 1.999947224 1.999947224 3.999894448 0.000000000 1486 11 C 1.999953794 1.999953794 3.999907588 0.000000000 1487 12 C 1.999973322 1.999973322 3.999946644 0.000000000 1488 13 C 2.000107646 2.000107646 4.000215291 0.000000000 1489 14 C 1.999980062 1.999980062 3.999960125 0.000000000 1490 15 C 2.000067438 2.000067438 4.000134876 0.000000000 1491 16 C 2.000058895 2.000058895 4.000117791 0.000000000 1492 17 C 1.999829165 1.999829165 3.999658331 0.000000000 1493 18 C 2.000054741 2.000054741 4.000109483 0.000000000 1494 19 C 2.000008031 2.000008031 4.000016062 0.000000000 1495 20 C 2.000008962 2.000008962 4.000017924 0.000000000 1496 21 C 1.999986913 1.999986913 3.999973827 0.000000000 1497 22 C 1.999988783 1.999988783 3.999977566 0.000000000 1498 23 C 2.000050442 2.000050442 4.000100885 0.000000000 1499 24 C 1.999944114 1.999944114 3.999888229 0.000000000 1500 25 C 2.000031950 2.000031950 4.000063901 0.000000000 1501 26 C 1.999970618 1.999970618 3.999941236 0.000000000 1502 27 C 2.000103545 2.000103545 4.000207090 0.000000000 1503 28 C 1.999994054 1.999994054 3.999988107 0.000000000 1504 29 C 2.000055549 2.000055549 4.000111098 0.000000000 1505 30 C 1.999960454 1.999960454 3.999920907 0.000000000 1506 31 C 2.000090362 2.000090362 4.000180723 0.000000000 1507 32 C 1.999948969 1.999948969 3.999897938 0.000000000 1508 33 C 1.999949469 1.999949469 3.999898938 0.000000000 1509 34 C 1.999983408 1.999983408 3.999966816 0.000000000 1510 35 C 1.999937700 1.999937700 3.999875400 0.000000000 1511 36 C 1.999994822 1.999994822 3.999989644 0.000000000 1512 37 C 1.999985711 1.999985711 3.999971421 0.000000000 1513 38 C 2.000054258 2.000054258 4.000108516 0.000000000 1514 39 C 1.999943463 1.999943463 3.999886927 0.000000000 1515 40 C 2.000025602 2.000025602 4.000051204 0.000000000 1516 41 C 1.999977330 1.999977330 3.999954659 0.000000000 1517 42 C 2.000101876 2.000101876 4.000203753 0.000000000 1518 43 C 2.000001182 2.000001182 4.000002364 0.000000000 1519 44 C 2.000052048 2.000052048 4.000104096 0.000000000 1520 45 C 1.999961643 1.999961643 3.999923287 0.000000000 1521 46 C 2.000076445 2.000076445 4.000152890 0.000000000 1522 47 C 1.999958112 1.999958112 3.999916223 0.000000000 1523 48 C 1.999954778 1.999954778 3.999909555 0.000000000 1524 49 C 1.999994889 1.999994889 3.999989778 0.000000000 1525 50 C 1.999959217 1.999959217 3.999918434 0.000000000 1526 51 C 1.999961149 1.999961149 3.999922299 0.000000000 1527 52 C 1.999980155 1.999980155 3.999960311 0.000000000 1528 53 C 2.000107106 2.000107106 4.000214212 0.000000000 1529 54 C 1.999974396 1.999974396 3.999948791 0.000000000 1530 55 C 2.000065018 2.000065018 4.000130036 0.000000000 1531 56 C 2.000051984 2.000051984 4.000103968 0.000000000 1532 57 C 1.999834974 1.999834974 3.999669949 0.000000000 1533 58 C 2.000055039 2.000055039 4.000110078 0.000000000 1534 59 C 2.000008680 2.000008680 4.000017361 0.000000000 1535 60 C 2.000019372 2.000019372 4.000038744 0.000000000 1536 1537 Sum of MulP: up = 120.00000 down = 120.00000 1538 total= 240.00000 ideal(neutral)= 240.00000 1539 1540 1541 Decomposed Mulliken populations 1542 1543 1 C Up spin Down spin Sum Diff 1544 multiple 1545 s 0 0.424359877 0.424359877 0.848719755 0.000000000 1546 sum over m 0.424359877 0.424359877 0.848719755 0.000000000 1547 s 1 0.036673308 0.036673308 0.073346615 0.000000000 1548 sum over m 0.036673308 0.036673308 0.073346615 0.000000000 1549 sum over m+mul 0.461033185 0.461033185 0.922066370 0.000000000 1550 px 0 0.512484335 0.512484335 1.024968669 0.000000000 1551 py 0 0.527307771 0.527307771 1.054615541 0.000000000 1552 pz 0 0.499123050 0.499123050 0.998246100 0.000000000 1553 sum over m 1.538915155 1.538915155 3.077830310 0.000000000 1554 sum over m+mul 1.538915155 1.538915155 3.077830310 0.000000000 1555 1556 2 C Up spin Down spin Sum Diff 1557 multiple 1558 s 0 0.424463279 0.424463279 0.848926558 0.000000000 1559 sum over m 0.424463279 0.424463279 0.848926558 0.000000000 1560 s 1 0.036689447 0.036689447 0.073378895 0.000000000 1561 sum over m 0.036689447 0.036689447 0.073378895 0.000000000 1562 sum over m+mul 0.461152727 0.461152727 0.922305453 0.000000000 1563 px 0 0.522947575 0.522947575 1.045895150 0.000000000 1564 py 0 0.513248398 0.513248398 1.026496796 0.000000000 1565 pz 0 0.502640744 0.502640744 1.005281488 0.000000000 1566 sum over m 1.538836717 1.538836717 3.077673434 0.000000000 1567 sum over m+mul 1.538836717 1.538836717 3.077673434 0.000000000 1568 1569 3 C Up spin Down spin Sum Diff 1570 multiple 1571 s 0 0.424419180 0.424419180 0.848838360 0.000000000 1572 sum over m 0.424419180 0.424419180 0.848838360 0.000000000 1573 s 1 0.036661519 0.036661519 0.073323037 0.000000000 1574 sum over m 0.036661519 0.036661519 0.073323037 0.000000000 1575 sum over m+mul 0.461080699 0.461080699 0.922161397 0.000000000 1576 px 0 0.516457233 0.516457233 1.032914467 0.000000000 1577 py 0 0.507680457 0.507680457 1.015360914 0.000000000 1578 pz 0 0.514726578 0.514726578 1.029453157 0.000000000 1579 sum over m 1.538864269 1.538864269 3.077728537 0.000000000 1580 sum over m+mul 1.538864269 1.538864269 3.077728537 0.000000000 1581 1582 4 C Up spin Down spin Sum Diff 1583 multiple 1584 s 0 0.424591085 0.424591085 0.849182170 0.000000000 1585 sum over m 0.424591085 0.424591085 0.849182170 0.000000000 1586 s 1 0.036664703 0.036664703 0.073329406 0.000000000 1587 sum over m 0.036664703 0.036664703 0.073329406 0.000000000 1588 sum over m+mul 0.461255788 0.461255788 0.922511576 0.000000000 1589 px 0 0.516404382 0.516404382 1.032808764 0.000000000 1590 py 0 0.507657718 0.507657718 1.015315436 0.000000000 1591 pz 0 0.514770604 0.514770604 1.029541209 0.000000000 1592 sum over m 1.538832705 1.538832705 3.077665409 0.000000000 1593 sum over m+mul 1.538832705 1.538832705 3.077665409 0.000000000 1594 1595 5 C Up spin Down spin Sum Diff 1596 multiple 1597 s 0 0.424468695 0.424468695 0.848937389 0.000000000 1598 sum over m 0.424468695 0.424468695 0.848937389 0.000000000 1599 s 1 0.036666993 0.036666993 0.073333987 0.000000000 1600 sum over m 0.036666993 0.036666993 0.073333987 0.000000000 1601 sum over m+mul 0.461135688 0.461135688 0.922271376 0.000000000 1602 px 0 0.522719180 0.522719180 1.045438359 0.000000000 1603 py 0 0.513458838 0.513458838 1.026917676 0.000000000 1604 pz 0 0.502641299 0.502641299 1.005282599 0.000000000 1605 sum over m 1.538819317 1.538819317 3.077638634 0.000000000 1606 sum over m+mul 1.538819317 1.538819317 3.077638634 0.000000000 1607 1608 6 C Up spin Down spin Sum Diff 1609 multiple 1610 s 0 0.424585798 0.424585798 0.849171596 0.000000000 1611 sum over m 0.424585798 0.424585798 0.849171596 0.000000000 1612 s 1 0.036665748 0.036665748 0.073331496 0.000000000 1613 sum over m 0.036665748 0.036665748 0.073331496 0.000000000 1614 sum over m+mul 0.461251546 0.461251546 0.922503092 0.000000000 1615 px 0 0.516403295 0.516403295 1.032806590 0.000000000 1616 py 0 0.507667678 0.507667678 1.015335357 0.000000000 1617 pz 0 0.514765389 0.514765389 1.029530778 0.000000000 1618 sum over m 1.538836362 1.538836362 3.077672724 0.000000000 1619 sum over m+mul 1.538836362 1.538836362 3.077672724 0.000000000 1620 1621 7 C Up spin Down spin Sum Diff 1622 multiple 1623 s 0 0.424447813 0.424447813 0.848895627 0.000000000 1624 sum over m 0.424447813 0.424447813 0.848895627 0.000000000 1625 s 1 0.036671314 0.036671314 0.073342627 0.000000000 1626 sum over m 0.036671314 0.036671314 0.073342627 0.000000000 1627 sum over m+mul 0.461119127 0.461119127 0.922238254 0.000000000 1628 px 0 0.522727421 0.522727421 1.045454843 0.000000000 1629 py 0 0.513465692 0.513465692 1.026931384 0.000000000 1630 pz 0 0.502641922 0.502641922 1.005283844 0.000000000 1631 sum over m 1.538835036 1.538835036 3.077670071 0.000000000 1632 sum over m+mul 1.538835036 1.538835036 3.077670071 0.000000000 1633 1634 8 C Up spin Down spin Sum Diff 1635 multiple 1636 s 0 0.424360847 0.424360847 0.848721694 0.000000000 1637 sum over m 0.424360847 0.424360847 0.848721694 0.000000000 1638 s 1 0.036672992 0.036672992 0.073345984 0.000000000 1639 sum over m 0.036672992 0.036672992 0.073345984 0.000000000 1640 sum over m+mul 0.461033839 0.461033839 0.922067678 0.000000000 1641 px 0 0.512483990 0.512483990 1.024967980 0.000000000 1642 py 0 0.527309381 0.527309381 1.054618762 0.000000000 1643 pz 0 0.499120211 0.499120211 0.998240421 0.000000000 1644 sum over m 1.538913582 1.538913582 3.077827163 0.000000000 1645 sum over m+mul 1.538913582 1.538913582 3.077827163 0.000000000 1646 1647 9 C Up spin Down spin Sum Diff 1648 multiple 1649 s 0 0.424488046 0.424488046 0.848976091 0.000000000 1650 sum over m 0.424488046 0.424488046 0.848976091 0.000000000 1651 s 1 0.036686221 0.036686221 0.073372442 0.000000000 1652 sum over m 0.036686221 0.036686221 0.073372442 0.000000000 1653 sum over m+mul 0.461174267 0.461174267 0.922348534 0.000000000 1654 px 0 0.522945008 0.522945008 1.045890015 0.000000000 1655 py 0 0.513243770 0.513243770 1.026487539 0.000000000 1656 pz 0 0.502636355 0.502636355 1.005272710 0.000000000 1657 sum over m 1.538825132 1.538825132 3.077650264 0.000000000 1658 sum over m+mul 1.538825132 1.538825132 3.077650264 0.000000000 1659 1660 10 C Up spin Down spin Sum Diff 1661 multiple 1662 s 0 0.424434373 0.424434373 0.848868746 0.000000000 1663 sum over m 0.424434373 0.424434373 0.848868746 0.000000000 1664 s 1 0.036659745 0.036659745 0.073319491 0.000000000 1665 sum over m 0.036659745 0.036659745 0.073319491 0.000000000 1666 sum over m+mul 0.461094118 0.461094118 0.922188237 0.000000000 1667 px 0 0.516455468 0.516455468 1.032910936 0.000000000 1668 py 0 0.507684276 0.507684276 1.015368551 0.000000000 1669 pz 0 0.514713362 0.514713362 1.029426724 0.000000000 1670 sum over m 1.538853106 1.538853106 3.077706211 0.000000000 1671 sum over m+mul 1.538853106 1.538853106 3.077706211 0.000000000 1672 1673 11 C Up spin Down spin Sum Diff 1674 multiple 1675 s 0 0.424369149 0.424369149 0.848738298 0.000000000 1676 sum over m 0.424369149 0.424369149 0.848738298 0.000000000 1677 s 1 0.036670532 0.036670532 0.073341064 0.000000000 1678 sum over m 0.036670532 0.036670532 0.073341064 0.000000000 1679 sum over m+mul 0.461039681 0.461039681 0.922079362 0.000000000 1680 px 0 0.499134227 0.499134227 0.998268454 0.000000000 1681 py 0 0.512480573 0.512480573 1.024961147 0.000000000 1682 pz 0 0.527299313 0.527299313 1.054598625 0.000000000 1683 sum over m 1.538914113 1.538914113 3.077828226 0.000000000 1684 sum over m+mul 1.538914113 1.538914113 3.077828226 0.000000000 1685 1686 12 C Up spin Down spin Sum Diff 1687 multiple 1688 s 0 0.424504289 0.424504289 0.849008578 0.000000000 1689 sum over m 0.424504289 0.424504289 0.849008578 0.000000000 1690 s 1 0.036661232 0.036661232 0.073322463 0.000000000 1691 sum over m 0.036661232 0.036661232 0.073322463 0.000000000 1692 sum over m+mul 0.461165521 0.461165521 0.922331042 0.000000000 1693 px 0 0.502738623 0.502738623 1.005477245 0.000000000 1694 py 0 0.522731564 0.522731564 1.045463129 0.000000000 1695 pz 0 0.513337614 0.513337614 1.026675228 0.000000000 1696 sum over m 1.538807801 1.538807801 3.077615602 0.000000000 1697 sum over m+mul 1.538807801 1.538807801 3.077615602 0.000000000 1698 1699 13 C Up spin Down spin Sum Diff 1700 multiple 1701 s 0 0.424598250 0.424598250 0.849196500 0.000000000 1702 sum over m 0.424598250 0.424598250 0.849196500 0.000000000 1703 s 1 0.036662277 0.036662277 0.073324555 0.000000000 1704 sum over m 0.036662277 0.036662277 0.073324555 0.000000000 1705 sum over m+mul 0.461260527 0.461260527 0.922521055 0.000000000 1706 px 0 0.514896212 0.514896212 1.029792423 0.000000000 1707 py 0 0.516265657 0.516265657 1.032531314 0.000000000 1708 pz 0 0.507685250 0.507685250 1.015370499 0.000000000 1709 sum over m 1.538847118 1.538847118 3.077694236 0.000000000 1710 sum over m+mul 1.538847118 1.538847118 3.077694236 0.000000000 1711 1712 14 C Up spin Down spin Sum Diff 1713 multiple 1714 s 0 0.424500881 0.424500881 0.849001762 0.000000000 1715 sum over m 0.424500881 0.424500881 0.849001762 0.000000000 1716 s 1 0.036649248 0.036649248 0.073298495 0.000000000 1717 sum over m 0.036649248 0.036649248 0.073298495 0.000000000 1718 sum over m+mul 0.461150129 0.461150129 0.922300258 0.000000000 1719 px 0 0.514609309 0.514609309 1.029218617 0.000000000 1720 py 0 0.516565286 0.516565286 1.033130573 0.000000000 1721 pz 0 0.507655338 0.507655338 1.015310677 0.000000000 1722 sum over m 1.538829933 1.538829933 3.077659867 0.000000000 1723 sum over m+mul 1.538829933 1.538829933 3.077659867 0.000000000 1724 1725 15 C Up spin Down spin Sum Diff 1726 multiple 1727 s 0 0.424567693 0.424567693 0.849135385 0.000000000 1728 sum over m 0.424567693 0.424567693 0.849135385 0.000000000 1729 s 1 0.036686845 0.036686845 0.073373690 0.000000000 1730 sum over m 0.036686845 0.036686845 0.073373690 0.000000000 1731 sum over m+mul 0.461254538 0.461254538 0.922509075 0.000000000 1732 px 0 0.502560565 0.502560565 1.005121130 0.000000000 1733 py 0 0.522912282 0.522912282 1.045824563 0.000000000 1734 pz 0 0.513340054 0.513340054 1.026680107 0.000000000 1735 sum over m 1.538812900 1.538812900 3.077625800 0.000000000 1736 sum over m+mul 1.538812900 1.538812900 3.077625800 0.000000000 1737 1738 16 C Up spin Down spin Sum Diff 1739 multiple 1740 s 0 0.424633286 0.424633286 0.849266572 0.000000000 1741 sum over m 0.424633286 0.424633286 0.849266572 0.000000000 1742 s 1 0.036656056 0.036656056 0.073312113 0.000000000 1743 sum over m 0.036656056 0.036656056 0.073312113 0.000000000 1744 sum over m+mul 0.461289342 0.461289342 0.922578684 0.000000000 1745 px 0 0.513393824 0.513393824 1.026787648 0.000000000 1746 py 0 0.502583711 0.502583711 1.005167422 0.000000000 1747 pz 0 0.522792018 0.522792018 1.045584036 0.000000000 1748 sum over m 1.538769553 1.538769553 3.077539106 0.000000000 1749 sum over m+mul 1.538769553 1.538769553 3.077539106 0.000000000 1750 1751 17 C Up spin Down spin Sum Diff 1752 multiple 1753 s 0 0.424334396 0.424334396 0.848668792 0.000000000 1754 sum over m 0.424334396 0.424334396 0.848668792 0.000000000 1755 s 1 0.036664276 0.036664276 0.073328551 0.000000000 1756 sum over m 0.036664276 0.036664276 0.073328551 0.000000000 1757 sum over m+mul 0.460998672 0.460998672 0.921997343 0.000000000 1758 px 0 0.527357373 0.527357373 1.054714747 0.000000000 1759 py 0 0.499013298 0.499013298 0.998026596 0.000000000 1760 pz 0 0.512459823 0.512459823 1.024919645 0.000000000 1761 sum over m 1.538830494 1.538830494 3.077660988 0.000000000 1762 sum over m+mul 1.538830494 1.538830494 3.077660988 0.000000000 1763 1764 18 C Up spin Down spin Sum Diff 1765 multiple 1766 s 0 0.424626409 0.424626409 0.849252819 0.000000000 1767 sum over m 0.424626409 0.424626409 0.849252819 0.000000000 1768 s 1 0.036657901 0.036657901 0.073315802 0.000000000 1769 sum over m 0.036657901 0.036657901 0.073315802 0.000000000 1770 sum over m+mul 0.461284310 0.461284310 0.922568620 0.000000000 1771 px 0 0.513394831 0.513394831 1.026789661 0.000000000 1772 py 0 0.502579349 0.502579349 1.005158697 0.000000000 1773 pz 0 0.522796252 0.522796252 1.045592503 0.000000000 1774 sum over m 1.538770431 1.538770431 3.077540862 0.000000000 1775 sum over m+mul 1.538770431 1.538770431 3.077540862 0.000000000 1776 1777 19 C Up spin Down spin Sum Diff 1778 multiple 1779 s 0 0.424622409 0.424622409 0.849244819 0.000000000 1780 sum over m 0.424622409 0.424622409 0.849244819 0.000000000 1781 s 1 0.036642266 0.036642266 0.073284533 0.000000000 1782 sum over m 0.036642266 0.036642266 0.073284533 0.000000000 1783 sum over m+mul 0.461264676 0.461264676 0.922529352 0.000000000 1784 px 0 0.507828138 0.507828138 1.015656276 0.000000000 1785 py 0 0.514521792 0.514521792 1.029043584 0.000000000 1786 pz 0 0.516393425 0.516393425 1.032786851 0.000000000 1787 sum over m 1.538743355 1.538743355 3.077486711 0.000000000 1788 sum over m+mul 1.538743355 1.538743355 3.077486711 0.000000000 1789 1790 20 C Up spin Down spin Sum Diff 1791 multiple 1792 s 0 0.424625560 0.424625560 0.849251121 0.000000000 1793 sum over m 0.424625560 0.424625560 0.849251121 0.000000000 1794 s 1 0.036642092 0.036642092 0.073284184 0.000000000 1795 sum over m 0.036642092 0.036642092 0.073284184 0.000000000 1796 sum over m+mul 0.461267652 0.461267652 0.922535305 0.000000000 1797 px 0 0.507829793 0.507829793 1.015659586 0.000000000 1798 py 0 0.514524751 0.514524751 1.029049502 0.000000000 1799 pz 0 0.516386766 0.516386766 1.032773532 0.000000000 1800 sum over m 1.538741310 1.538741310 3.077482619 0.000000000 1801 sum over m+mul 1.538741310 1.538741310 3.077482619 0.000000000 1802 1803 21 C Up spin Down spin Sum Diff 1804 multiple 1805 s 0 0.424362797 0.424362797 0.848725593 0.000000000 1806 sum over m 0.424362797 0.424362797 0.848725593 0.000000000 1807 s 1 0.036678247 0.036678247 0.073356494 0.000000000 1808 sum over m 0.036678247 0.036678247 0.073356494 0.000000000 1809 sum over m+mul 0.461041044 0.461041044 0.922082087 0.000000000 1810 px 0 0.507535763 0.507535763 1.015071525 0.000000000 1811 py 0 0.514947280 0.514947280 1.029894560 0.000000000 1812 pz 0 0.516462827 0.516462827 1.032925654 0.000000000 1813 sum over m 1.538945870 1.538945870 3.077891739 0.000000000 1814 sum over m+mul 1.538945870 1.538945870 3.077891739 0.000000000 1815 1816 22 C Up spin Down spin Sum Diff 1817 multiple 1818 s 0 0.424376115 0.424376115 0.848752230 0.000000000 1819 sum over m 0.424376115 0.424376115 0.848752230 0.000000000 1820 s 1 0.036675084 0.036675084 0.073350169 0.000000000 1821 sum over m 0.036675084 0.036675084 0.073350169 0.000000000 1822 sum over m+mul 0.461051199 0.461051199 0.922102398 0.000000000 1823 px 0 0.507534268 0.507534268 1.015068537 0.000000000 1824 py 0 0.514936348 0.514936348 1.029872696 0.000000000 1825 pz 0 0.516466967 0.516466967 1.032933935 0.000000000 1826 sum over m 1.538937584 1.538937584 3.077875168 0.000000000 1827 sum over m+mul 1.538937584 1.538937584 3.077875168 0.000000000 1828 1829 23 C Up spin Down spin Sum Diff 1830 multiple 1831 s 0 0.424553184 0.424553184 0.849106368 0.000000000 1832 sum over m 0.424553184 0.424553184 0.849106368 0.000000000 1833 s 1 0.036679155 0.036679155 0.073358309 0.000000000 1834 sum over m 0.036679155 0.036679155 0.073358309 0.000000000 1835 sum over m+mul 0.461232339 0.461232339 0.922464677 0.000000000 1836 px 0 0.513307861 0.513307861 1.026615722 0.000000000 1837 py 0 0.502683009 0.502683009 1.005366017 0.000000000 1838 pz 0 0.522827234 0.522827234 1.045654469 0.000000000 1839 sum over m 1.538818104 1.538818104 3.077636207 0.000000000 1840 sum over m+mul 1.538818104 1.538818104 3.077636207 0.000000000 1841 1842 24 C Up spin Down spin Sum Diff 1843 multiple 1844 s 0 0.424370977 0.424370977 0.848741954 0.000000000 1845 sum over m 0.424370977 0.424370977 0.848741954 0.000000000 1846 s 1 0.036659423 0.036659423 0.073318846 0.000000000 1847 sum over m 0.036659423 0.036659423 0.073318846 0.000000000 1848 sum over m+mul 0.461030400 0.461030400 0.922060800 0.000000000 1849 px 0 0.527222237 0.527222237 1.054444473 0.000000000 1850 py 0 0.499229692 0.499229692 0.998459384 0.000000000 1851 pz 0 0.512461786 0.512461786 1.024923572 0.000000000 1852 sum over m 1.538913714 1.538913714 3.077827429 0.000000000 1853 sum over m+mul 1.538913714 1.538913714 3.077827429 0.000000000 1854 1855 25 C Up spin Down spin Sum Diff 1856 multiple 1857 s 0 0.424520236 0.424520236 0.849040472 0.000000000 1858 sum over m 0.424520236 0.424520236 0.849040472 0.000000000 1859 s 1 0.036682734 0.036682734 0.073365468 0.000000000 1860 sum over m 0.036682734 0.036682734 0.073365468 0.000000000 1861 sum over m+mul 0.461202970 0.461202970 0.922405940 0.000000000 1862 px 0 0.513310527 0.513310527 1.026621054 0.000000000 1863 py 0 0.502690045 0.502690045 1.005380090 0.000000000 1864 pz 0 0.522828408 0.522828408 1.045656817 0.000000000 1865 sum over m 1.538828980 1.538828980 3.077657961 0.000000000 1866 sum over m+mul 1.538828980 1.538828980 3.077657961 0.000000000 1867 1868 26 C Up spin Down spin Sum Diff 1869 multiple 1870 s 0 0.424508629 0.424508629 0.849017259 0.000000000 1871 sum over m 0.424508629 0.424508629 0.849017259 0.000000000 1872 s 1 0.036659097 0.036659097 0.073318195 0.000000000 1873 sum over m 0.036659097 0.036659097 0.073318195 0.000000000 1874 sum over m+mul 0.461167727 0.461167727 0.922335453 0.000000000 1875 px 0 0.502739253 0.502739253 1.005478506 0.000000000 1876 py 0 0.522730380 0.522730380 1.045460761 0.000000000 1877 pz 0 0.513333258 0.513333258 1.026666517 0.000000000 1878 sum over m 1.538802892 1.538802892 3.077605783 0.000000000 1879 sum over m+mul 1.538802892 1.538802892 3.077605783 0.000000000 1880 1881 27 C Up spin Down spin Sum Diff 1882 multiple 1883 s 0 0.424598858 0.424598858 0.849197716 0.000000000 1884 sum over m 0.424598858 0.424598858 0.849197716 0.000000000 1885 s 1 0.036660195 0.036660195 0.073320390 0.000000000 1886 sum over m 0.036660195 0.036660195 0.073320390 0.000000000 1887 sum over m+mul 0.461259053 0.461259053 0.922518106 0.000000000 1888 px 0 0.514895900 0.514895900 1.029791801 0.000000000 1889 py 0 0.516263450 0.516263450 1.032526900 0.000000000 1890 pz 0 0.507685141 0.507685141 1.015370283 0.000000000 1891 sum over m 1.538844492 1.538844492 3.077688984 0.000000000 1892 sum over m+mul 1.538844492 1.538844492 3.077688984 0.000000000 1893 1894 28 C Up spin Down spin Sum Diff 1895 multiple 1896 s 0 0.424544654 0.424544654 0.849089309 0.000000000 1897 sum over m 0.424544654 0.424544654 0.849089309 0.000000000 1898 s 1 0.036643249 0.036643249 0.073286498 0.000000000 1899 sum over m 0.036643249 0.036643249 0.073286498 0.000000000 1900 sum over m+mul 0.461187903 0.461187903 0.922375806 0.000000000 1901 px 0 0.514602230 0.514602230 1.029204460 0.000000000 1902 py 0 0.516556461 0.516556461 1.033112923 0.000000000 1903 pz 0 0.507647459 0.507647459 1.015294918 0.000000000 1904 sum over m 1.538806150 1.538806150 3.077612301 0.000000000 1905 sum over m+mul 1.538806150 1.538806150 3.077612301 0.000000000 1906 1907 29 C Up spin Down spin Sum Diff 1908 multiple 1909 s 0 0.424578646 0.424578646 0.849157291 0.000000000 1910 sum over m 0.424578646 0.424578646 0.849157291 0.000000000 1911 s 1 0.036681773 0.036681773 0.073363546 0.000000000 1912 sum over m 0.036681773 0.036681773 0.073363546 0.000000000 1913 sum over m+mul 0.461260419 0.461260419 0.922520837 0.000000000 1914 px 0 0.502556629 0.502556629 1.005113259 0.000000000 1915 py 0 0.522899644 0.522899644 1.045799288 0.000000000 1916 pz 0 0.513338857 0.513338857 1.026677713 0.000000000 1917 sum over m 1.538795130 1.538795130 3.077590260 0.000000000 1918 sum over m+mul 1.538795130 1.538795130 3.077590260 0.000000000 1919 1920 30 C Up spin Down spin Sum Diff 1921 multiple 1922 s 0 0.424390295 0.424390295 0.848780591 0.000000000 1923 sum over m 0.424390295 0.424390295 0.848780591 0.000000000 1924 s 1 0.036666846 0.036666846 0.073333693 0.000000000 1925 sum over m 0.036666846 0.036666846 0.073333693 0.000000000 1926 sum over m+mul 0.461057142 0.461057142 0.922114283 0.000000000 1927 px 0 0.499135972 0.499135972 0.998271945 0.000000000 1928 py 0 0.512473341 0.512473341 1.024946681 0.000000000 1929 pz 0 0.527293999 0.527293999 1.054587998 0.000000000 1930 sum over m 1.538903312 1.538903312 3.077806624 0.000000000 1931 sum over m+mul 1.538903312 1.538903312 3.077806624 0.000000000 1932 1933 31 C Up spin Down spin Sum Diff 1934 multiple 1935 s 0 0.424584468 0.424584468 0.849168936 0.000000000 1936 sum over m 0.424584468 0.424584468 0.849168936 0.000000000 1937 s 1 0.036666274 0.036666274 0.073332548 0.000000000 1938 sum over m 0.036666274 0.036666274 0.073332548 0.000000000 1939 sum over m+mul 0.461250742 0.461250742 0.922501484 0.000000000 1940 px 0 0.516405748 0.516405748 1.032811497 0.000000000 1941 py 0 0.507660935 0.507660935 1.015321870 0.000000000 1942 pz 0 0.514772937 0.514772937 1.029545873 0.000000000 1943 sum over m 1.538839620 1.538839620 3.077679240 0.000000000 1944 sum over m+mul 1.538839620 1.538839620 3.077679240 0.000000000 1945 1946 32 C Up spin Down spin Sum Diff 1947 multiple 1948 s 0 0.424454434 0.424454434 0.848908868 0.000000000 1949 sum over m 0.424454434 0.424454434 0.848908868 0.000000000 1950 s 1 0.036668998 0.036668998 0.073337997 0.000000000 1951 sum over m 0.036668998 0.036668998 0.073337997 0.000000000 1952 sum over m+mul 0.461123432 0.461123432 0.922246865 0.000000000 1953 px 0 0.522724645 0.522724645 1.045449290 0.000000000 1954 py 0 0.513460819 0.513460819 1.026921639 0.000000000 1955 pz 0 0.502640072 0.502640072 1.005280145 0.000000000 1956 sum over m 1.538825537 1.538825537 3.077651073 0.000000000 1957 sum over m+mul 1.538825537 1.538825537 3.077651073 0.000000000 1958 1959 33 C Up spin Down spin Sum Diff 1960 multiple 1961 s 0 0.424349902 0.424349902 0.848699803 0.000000000 1962 sum over m 0.424349902 0.424349902 0.848699803 0.000000000 1963 s 1 0.036675628 0.036675628 0.073351255 0.000000000 1964 sum over m 0.036675628 0.036675628 0.073351255 0.000000000 1965 sum over m+mul 0.461025529 0.461025529 0.922051058 0.000000000 1966 px 0 0.512487759 0.512487759 1.024975517 0.000000000 1967 py 0 0.527309323 0.527309323 1.054618645 0.000000000 1968 pz 0 0.499126858 0.499126858 0.998253716 0.000000000 1969 sum over m 1.538923940 1.538923940 3.077847879 0.000000000 1970 sum over m+mul 1.538923940 1.538923940 3.077847879 0.000000000 1971 1972 34 C Up spin Down spin Sum Diff 1973 multiple 1974 s 0 0.424440864 0.424440864 0.848881728 0.000000000 1975 sum over m 0.424440864 0.424440864 0.848881728 0.000000000 1976 s 1 0.036693282 0.036693282 0.073386564 0.000000000 1977 sum over m 0.036693282 0.036693282 0.073386564 0.000000000 1978 sum over m+mul 0.461134146 0.461134146 0.922268293 0.000000000 1979 px 0 0.522955363 0.522955363 1.045910725 0.000000000 1980 py 0 0.513250944 0.513250944 1.026501888 0.000000000 1981 pz 0 0.502642955 0.502642955 1.005285910 0.000000000 1982 sum over m 1.538849261 1.538849261 3.077698523 0.000000000 1983 sum over m+mul 1.538849261 1.538849261 3.077698523 0.000000000 1984 1985 35 C Up spin Down spin Sum Diff 1986 multiple 1987 s 0 0.424401084 0.424401084 0.848802169 0.000000000 1988 sum over m 0.424401084 0.424401084 0.848802169 0.000000000 1989 s 1 0.036664477 0.036664477 0.073328955 0.000000000 1990 sum over m 0.036664477 0.036664477 0.073328955 0.000000000 1991 sum over m+mul 0.461065562 0.461065562 0.922131123 0.000000000 1992 px 0 0.516464069 0.516464069 1.032928138 0.000000000 1993 py 0 0.507680839 0.507680839 1.015361679 0.000000000 1994 pz 0 0.514727230 0.514727230 1.029454460 0.000000000 1995 sum over m 1.538872138 1.538872138 3.077744276 0.000000000 1996 sum over m+mul 1.538872138 1.538872138 3.077744276 0.000000000 1997 1998 36 C Up spin Down spin Sum Diff 1999 multiple 2000 s 0 0.424371987 0.424371987 0.848743974 0.000000000 2001 sum over m 0.424371987 0.424371987 0.848743974 0.000000000 2002 s 1 0.036677610 0.036677610 0.073355221 0.000000000 2003 sum over m 0.036677610 0.036677610 0.073355221 0.000000000 2004 sum over m+mul 0.461049597 0.461049597 0.922099194 0.000000000 2005 px 0 0.507535537 0.507535537 1.015071074 0.000000000 2006 py 0 0.514948299 0.514948299 1.029896597 0.000000000 2007 pz 0 0.516461389 0.516461389 1.032922778 0.000000000 2008 sum over m 1.538945225 1.538945225 3.077890449 0.000000000 2009 sum over m+mul 1.538945225 1.538945225 3.077890449 0.000000000 2010 2011 37 C Up spin Down spin Sum Diff 2012 multiple 2013 s 0 0.424375625 0.424375625 0.848751250 0.000000000 2014 sum over m 0.424375625 0.424375625 0.848751250 0.000000000 2015 s 1 0.036674102 0.036674102 0.073348205 0.000000000 2016 sum over m 0.036674102 0.036674102 0.073348205 0.000000000 2017 sum over m+mul 0.461049727 0.461049727 0.922099455 0.000000000 2018 px 0 0.507533116 0.507533116 1.015066233 0.000000000 2019 py 0 0.514936459 0.514936459 1.029872918 0.000000000 2020 pz 0 0.516466408 0.516466408 1.032932816 0.000000000 2021 sum over m 1.538935983 1.538935983 3.077871967 0.000000000 2022 sum over m+mul 1.538935983 1.538935983 3.077871967 0.000000000 2023 2024 38 C Up spin Down spin Sum Diff 2025 multiple 2026 s 0 0.424564107 0.424564107 0.849128215 0.000000000 2027 sum over m 0.424564107 0.424564107 0.849128215 0.000000000 2028 s 1 0.036677950 0.036677950 0.073355901 0.000000000 2029 sum over m 0.036677950 0.036677950 0.073355901 0.000000000 2030 sum over m+mul 0.461242058 0.461242058 0.922484115 0.000000000 2031 px 0 0.513306634 0.513306634 1.026613269 0.000000000 2032 py 0 0.502679792 0.502679792 1.005359585 0.000000000 2033 pz 0 0.522825774 0.522825774 1.045651547 0.000000000 2034 sum over m 1.538812200 1.538812200 3.077624400 0.000000000 2035 sum over m+mul 1.538812200 1.538812200 3.077624400 0.000000000 2036 2037 39 C Up spin Down spin Sum Diff 2038 multiple 2039 s 0 0.424382978 0.424382978 0.848765955 0.000000000 2040 sum over m 0.424382978 0.424382978 0.848765955 0.000000000 2041 s 1 0.036656388 0.036656388 0.073312775 0.000000000 2042 sum over m 0.036656388 0.036656388 0.073312775 0.000000000 2043 sum over m+mul 0.461039365 0.461039365 0.922078730 0.000000000 2044 px 0 0.527217564 0.527217564 1.054435128 0.000000000 2045 py 0 0.499231384 0.499231384 0.998462769 0.000000000 2046 pz 0 0.512455150 0.512455150 1.024910299 0.000000000 2047 sum over m 1.538904098 1.538904098 3.077808196 0.000000000 2048 sum over m+mul 1.538904098 1.538904098 3.077808196 0.000000000 2049 2050 40 C Up spin Down spin Sum Diff 2051 multiple 2052 s 0 0.424522166 0.424522166 0.849044332 0.000000000 2053 sum over m 0.424522166 0.424522166 0.849044332 0.000000000 2054 s 1 0.036681177 0.036681177 0.073362354 0.000000000 2055 sum over m 0.036681177 0.036681177 0.073362354 0.000000000 2056 sum over m+mul 0.461203343 0.461203343 0.922406686 0.000000000 2057 px 0 0.513308585 0.513308585 1.026617169 0.000000000 2058 py 0 0.502687207 0.502687207 1.005374415 0.000000000 2059 pz 0 0.522826467 0.522826467 1.045652933 0.000000000 2060 sum over m 1.538822259 1.538822259 3.077644518 0.000000000 2061 sum over m+mul 1.538822259 1.538822259 3.077644518 0.000000000 2062 2063 41 C Up spin Down spin Sum Diff 2064 multiple 2065 s 0 0.424513940 0.424513940 0.849027879 0.000000000 2066 sum over m 0.424513940 0.424513940 0.849027879 0.000000000 2067 s 1 0.036659384 0.036659384 0.073318768 0.000000000 2068 sum over m 0.036659384 0.036659384 0.073318768 0.000000000 2069 sum over m+mul 0.461173324 0.461173324 0.922346647 0.000000000 2070 px 0 0.502740323 0.502740323 1.005480646 0.000000000 2071 py 0 0.522732340 0.522732340 1.045464681 0.000000000 2072 pz 0 0.513331343 0.513331343 1.026662685 0.000000000 2073 sum over m 1.538804006 1.538804006 3.077608012 0.000000000 2074 sum over m+mul 1.538804006 1.538804006 3.077608012 0.000000000 2075 2076 42 C Up spin Down spin Sum Diff 2077 multiple 2078 s 0 0.424609691 0.424609691 0.849219381 0.000000000 2079 sum over m 0.424609691 0.424609691 0.849219381 0.000000000 2080 s 1 0.036657329 0.036657329 0.073314658 0.000000000 2081 sum over m 0.036657329 0.036657329 0.073314658 0.000000000 2082 sum over m+mul 0.461267020 0.461267020 0.922534040 0.000000000 2083 px 0 0.514892530 0.514892530 1.029785060 0.000000000 2084 py 0 0.516258781 0.516258781 1.032517563 0.000000000 2085 pz 0 0.507683545 0.507683545 1.015367091 0.000000000 2086 sum over m 1.538834857 1.538834857 3.077669713 0.000000000 2087 sum over m+mul 1.538834857 1.538834857 3.077669713 0.000000000 2088 2089 43 C Up spin Down spin Sum Diff 2090 multiple 2091 s 0 0.424557825 0.424557825 0.849115649 0.000000000 2092 sum over m 0.424557825 0.424557825 0.849115649 0.000000000 2093 s 1 0.036642198 0.036642198 0.073284395 0.000000000 2094 sum over m 0.036642198 0.036642198 0.073284395 0.000000000 2095 sum over m+mul 0.461200022 0.461200022 0.922400045 0.000000000 2096 px 0 0.514601439 0.514601439 1.029202877 0.000000000 2097 py 0 0.516553841 0.516553841 1.033107683 0.000000000 2098 pz 0 0.507645880 0.507645880 1.015291759 0.000000000 2099 sum over m 1.538801160 1.538801160 3.077602320 0.000000000 2100 sum over m+mul 1.538801160 1.538801160 3.077602320 0.000000000 2101 2102 44 C Up spin Down spin Sum Diff 2103 multiple 2104 s 0 0.424573527 0.424573527 0.849147055 0.000000000 2105 sum over m 0.424573527 0.424573527 0.849147055 0.000000000 2106 s 1 0.036682131 0.036682131 0.073364263 0.000000000 2107 sum over m 0.036682131 0.036682131 0.073364263 0.000000000 2108 sum over m+mul 0.461255659 0.461255659 0.922511318 0.000000000 2109 px 0 0.502556177 0.502556177 1.005112354 0.000000000 2110 py 0 0.522902665 0.522902665 1.045805330 0.000000000 2111 pz 0 0.513337547 0.513337547 1.026675093 0.000000000 2112 sum over m 1.538796389 1.538796389 3.077592778 0.000000000 2113 sum over m+mul 1.538796389 1.538796389 3.077592778 0.000000000 2114 2115 45 C Up spin Down spin Sum Diff 2116 multiple 2117 s 0 0.424381567 0.424381567 0.848763133 0.000000000 2118 sum over m 0.424381567 0.424381567 0.848763133 0.000000000 2119 s 1 0.036669033 0.036669033 0.073338066 0.000000000 2120 sum over m 0.036669033 0.036669033 0.073338066 0.000000000 2121 sum over m+mul 0.461050600 0.461050600 0.922101199 0.000000000 2122 px 0 0.499137947 0.499137947 0.998275894 0.000000000 2123 py 0 0.512474638 0.512474638 1.024949276 0.000000000 2124 pz 0 0.527298459 0.527298459 1.054596918 0.000000000 2125 sum over m 1.538911044 1.538911044 3.077822088 0.000000000 2126 sum over m+mul 1.538911044 1.538911044 3.077822088 0.000000000 2127 2128 46 C Up spin Down spin Sum Diff 2129 multiple 2130 s 0 0.424577702 0.424577702 0.849155404 0.000000000 2131 sum over m 0.424577702 0.424577702 0.849155404 0.000000000 2132 s 1 0.036665290 0.036665290 0.073330580 0.000000000 2133 sum over m 0.036665290 0.036665290 0.073330580 0.000000000 2134 sum over m+mul 0.461242992 0.461242992 0.922485983 0.000000000 2135 px 0 0.516402327 0.516402327 1.032804653 0.000000000 2136 py 0 0.507664565 0.507664565 1.015329131 0.000000000 2137 pz 0 0.514766561 0.514766561 1.029533122 0.000000000 2138 sum over m 1.538833453 1.538833453 3.077666907 0.000000000 2139 sum over m+mul 1.538833453 1.538833453 3.077666907 0.000000000 2140 2141 47 C Up spin Down spin Sum Diff 2142 multiple 2143 s 0 0.424453345 0.424453345 0.848906690 0.000000000 2144 sum over m 0.424453345 0.424453345 0.848906690 0.000000000 2145 s 1 0.036670516 0.036670516 0.073341032 0.000000000 2146 sum over m 0.036670516 0.036670516 0.073341032 0.000000000 2147 sum over m+mul 0.461123861 0.461123861 0.922247722 0.000000000 2148 px 0 0.522726505 0.522726505 1.045453010 0.000000000 2149 py 0 0.513463670 0.513463670 1.026927339 0.000000000 2150 pz 0 0.502644076 0.502644076 1.005288153 0.000000000 2151 sum over m 1.538834251 1.538834251 3.077668501 0.000000000 2152 sum over m+mul 1.538834251 1.538834251 3.077668501 0.000000000 2153 2154 48 C Up spin Down spin Sum Diff 2155 multiple 2156 s 0 0.424374408 0.424374408 0.848748816 0.000000000 2157 sum over m 0.424374408 0.424374408 0.848748816 0.000000000 2158 s 1 0.036671727 0.036671727 0.073343454 0.000000000 2159 sum over m 0.036671727 0.036671727 0.073343454 0.000000000 2160 sum over m+mul 0.461046135 0.461046135 0.922092270 0.000000000 2161 px 0 0.512482554 0.512482554 1.024965108 0.000000000 2162 py 0 0.527308472 0.527308472 1.054616945 0.000000000 2163 pz 0 0.499117616 0.499117616 0.998235232 0.000000000 2164 sum over m 1.538908643 1.538908643 3.077817285 0.000000000 2165 sum over m+mul 1.538908643 1.538908643 3.077817285 0.000000000 2166 2167 49 C Up spin Down spin Sum Diff 2168 multiple 2169 s 0 0.424497362 0.424497362 0.848994723 0.000000000 2170 sum over m 0.424497362 0.424497362 0.848994723 0.000000000 2171 s 1 0.036682650 0.036682650 0.073365301 0.000000000 2172 sum over m 0.036682650 0.036682650 0.073365301 0.000000000 2173 sum over m+mul 0.461180012 0.461180012 0.922360024 0.000000000 2174 px 0 0.522939508 0.522939508 1.045879016 0.000000000 2175 py 0 0.513240176 0.513240176 1.026480352 0.000000000 2176 pz 0 0.502635193 0.502635193 1.005270387 0.000000000 2177 sum over m 1.538814877 1.538814877 3.077629754 0.000000000 2178 sum over m+mul 1.538814877 1.538814877 3.077629754 0.000000000 2179 2180 50 C Up spin Down spin Sum Diff 2181 multiple 2182 s 0 0.424457511 0.424457511 0.848915022 0.000000000 2183 sum over m 0.424457511 0.424457511 0.848915022 0.000000000 2184 s 1 0.036656996 0.036656996 0.073313993 0.000000000 2185 sum over m 0.036656996 0.036656996 0.073313993 0.000000000 2186 sum over m+mul 0.461114508 0.461114508 0.922229015 0.000000000 2187 px 0 0.516452126 0.516452126 1.032904253 0.000000000 2188 py 0 0.507680893 0.507680893 1.015361787 0.000000000 2189 pz 0 0.514711689 0.514711689 1.029423379 0.000000000 2190 sum over m 1.538844709 1.538844709 3.077689418 0.000000000 2191 sum over m+mul 1.538844709 1.538844709 3.077689418 0.000000000 2192 2193 51 C Up spin Down spin Sum Diff 2194 multiple 2195 s 0 0.424390876 0.424390876 0.848781752 0.000000000 2196 sum over m 0.424390876 0.424390876 0.848781752 0.000000000 2197 s 1 0.036666996 0.036666996 0.073333992 0.000000000 2198 sum over m 0.036666996 0.036666996 0.073333992 0.000000000 2199 sum over m+mul 0.461057872 0.461057872 0.922115744 0.000000000 2200 px 0 0.499133839 0.499133839 0.998267679 0.000000000 2201 py 0 0.512475386 0.512475386 1.024950771 0.000000000 2202 pz 0 0.527294053 0.527294053 1.054588105 0.000000000 2203 sum over m 1.538903278 1.538903278 3.077806555 0.000000000 2204 sum over m+mul 1.538903278 1.538903278 3.077806555 0.000000000 2205 2206 52 C Up spin Down spin Sum Diff 2207 multiple 2208 s 0 0.424518123 0.424518123 0.849036247 0.000000000 2209 sum over m 0.424518123 0.424518123 0.849036247 0.000000000 2210 s 1 0.036659102 0.036659102 0.073318204 0.000000000 2211 sum over m 0.036659102 0.036659102 0.073318204 0.000000000 2212 sum over m+mul 0.461177225 0.461177225 0.922354450 0.000000000 2213 px 0 0.502739383 0.502739383 1.005478765 0.000000000 2214 py 0 0.522729161 0.522729161 1.045458321 0.000000000 2215 pz 0 0.513334387 0.513334387 1.026668774 0.000000000 2216 sum over m 1.538802930 1.538802930 3.077605860 0.000000000 2217 sum over m+mul 1.538802930 1.538802930 3.077605860 0.000000000 2218 2219 53 C Up spin Down spin Sum Diff 2220 multiple 2221 s 0 0.424592590 0.424592590 0.849185179 0.000000000 2222 sum over m 0.424592590 0.424592590 0.849185179 0.000000000 2223 s 1 0.036663661 0.036663661 0.073327322 0.000000000 2224 sum over m 0.036663661 0.036663661 0.073327322 0.000000000 2225 sum over m+mul 0.461256251 0.461256251 0.922512502 0.000000000 2226 px 0 0.514899491 0.514899491 1.029798983 0.000000000 2227 py 0 0.516265401 0.516265401 1.032530801 0.000000000 2228 pz 0 0.507685963 0.507685963 1.015371926 0.000000000 2229 sum over m 1.538850855 1.538850855 3.077701710 0.000000000 2230 sum over m+mul 1.538850855 1.538850855 3.077701710 0.000000000 2231 2232 54 C Up spin Down spin Sum Diff 2233 multiple 2234 s 0 0.424495648 0.424495648 0.848991296 0.000000000 2235 sum over m 0.424495648 0.424495648 0.848991296 0.000000000 2236 s 1 0.036649391 0.036649391 0.073298782 0.000000000 2237 sum over m 0.036649391 0.036649391 0.073298782 0.000000000 2238 sum over m+mul 0.461145039 0.461145039 0.922290078 0.000000000 2239 px 0 0.514608874 0.514608874 1.029217749 0.000000000 2240 py 0 0.516565533 0.516565533 1.033131065 0.000000000 2241 pz 0 0.507654950 0.507654950 1.015309899 0.000000000 2242 sum over m 1.538829357 1.538829357 3.077658713 0.000000000 2243 sum over m+mul 1.538829357 1.538829357 3.077658713 0.000000000 2244 2245 55 C Up spin Down spin Sum Diff 2246 multiple 2247 s 0 0.424570060 0.424570060 0.849140121 0.000000000 2248 sum over m 0.424570060 0.424570060 0.849140121 0.000000000 2249 s 1 0.036686360 0.036686360 0.073372720 0.000000000 2250 sum over m 0.036686360 0.036686360 0.073372720 0.000000000 2251 sum over m+mul 0.461256421 0.461256421 0.922512841 0.000000000 2252 px 0 0.502559898 0.502559898 1.005119797 0.000000000 2253 py 0 0.522911133 0.522911133 1.045822265 0.000000000 2254 pz 0 0.513337566 0.513337566 1.026675133 0.000000000 2255 sum over m 1.538808598 1.538808598 3.077617195 0.000000000 2256 sum over m+mul 1.538808598 1.538808598 3.077617195 0.000000000 2257 2258 56 C Up spin Down spin Sum Diff 2259 multiple 2260 s 0 0.424622883 0.424622883 0.849245767 0.000000000 2261 sum over m 0.424622883 0.424622883 0.849245767 0.000000000 2262 s 1 0.036656972 0.036656972 0.073313943 0.000000000 2263 sum over m 0.036656972 0.036656972 0.073313943 0.000000000 2264 sum over m+mul 0.461279855 0.461279855 0.922559710 0.000000000 2265 px 0 0.513395806 0.513395806 1.026791612 0.000000000 2266 py 0 0.502582428 0.502582428 1.005164855 0.000000000 2267 pz 0 0.522793895 0.522793895 1.045587791 0.000000000 2268 sum over m 1.538772129 1.538772129 3.077544258 0.000000000 2269 sum over m+mul 1.538772129 1.538772129 3.077544258 0.000000000 2270 2271 57 C Up spin Down spin Sum Diff 2272 multiple 2273 s 0 0.424352364 0.424352364 0.848704728 0.000000000 2274 sum over m 0.424352364 0.424352364 0.848704728 0.000000000 2275 s 1 0.036661907 0.036661907 0.073323813 0.000000000 2276 sum over m 0.036661907 0.036661907 0.073323813 0.000000000 2277 sum over m+mul 0.461014270 0.461014270 0.922028541 0.000000000 2278 px 0 0.527353144 0.527353144 1.054706287 0.000000000 2279 py 0 0.499010736 0.499010736 0.998021472 0.000000000 2280 pz 0 0.512456824 0.512456824 1.024913648 0.000000000 2281 sum over m 1.538820704 1.538820704 3.077641408 0.000000000 2282 sum over m+mul 1.538820704 1.538820704 3.077641408 0.000000000 2283 2284 58 C Up spin Down spin Sum Diff 2285 multiple 2286 s 0 0.424627755 0.424627755 0.849255510 0.000000000 2287 sum over m 0.424627755 0.424627755 0.849255510 0.000000000 2288 s 1 0.036657399 0.036657399 0.073314798 0.000000000 2289 sum over m 0.036657399 0.036657399 0.073314798 0.000000000 2290 sum over m+mul 0.461285154 0.461285154 0.922570308 0.000000000 2291 px 0 0.513394666 0.513394666 1.026789331 0.000000000 2292 py 0 0.502579804 0.502579804 1.005159608 0.000000000 2293 pz 0 0.522795415 0.522795415 1.045590830 0.000000000 2294 sum over m 1.538769885 1.538769885 3.077539770 0.000000000 2295 sum over m+mul 1.538769885 1.538769885 3.077539770 0.000000000 2296 2297 59 C Up spin Down spin Sum Diff 2298 multiple 2299 s 0 0.424630307 0.424630307 0.849260615 0.000000000 2300 sum over m 0.424630307 0.424630307 0.849260615 0.000000000 2301 s 1 0.036640510 0.036640510 0.073281019 0.000000000 2302 sum over m 0.036640510 0.036640510 0.073281019 0.000000000 2303 sum over m+mul 0.461270817 0.461270817 0.922541634 0.000000000 2304 px 0 0.507826571 0.507826571 1.015653142 0.000000000 2305 py 0 0.514520317 0.514520317 1.029040634 0.000000000 2306 pz 0 0.516390975 0.516390975 1.032781950 0.000000000 2307 sum over m 1.538737863 1.538737863 3.077475726 0.000000000 2308 sum over m+mul 1.538737863 1.538737863 3.077475726 0.000000000 2309 2310 60 C Up spin Down spin Sum Diff 2311 multiple 2312 s 0 0.424639385 0.424639385 0.849278770 0.000000000 2313 sum over m 0.424639385 0.424639385 0.849278770 0.000000000 2314 s 1 0.036640955 0.036640955 0.073281909 0.000000000 2315 sum over m 0.036640955 0.036640955 0.073281909 0.000000000 2316 sum over m+mul 0.461280339 0.461280339 0.922560679 0.000000000 2317 px 0 0.507828676 0.507828676 1.015657352 0.000000000 2318 py 0 0.514525057 0.514525057 1.029050114 0.000000000 2319 pz 0 0.516385300 0.516385300 1.032770600 0.000000000 2320 sum over m 1.538739033 1.538739033 3.077478066 0.000000000 2321 sum over m+mul 1.538739033 1.538739033 3.077478066 0.000000000 2322 2323*********************************************************** 2324*********************************************************** 2325 Dipole moment (Debye) 2326*********************************************************** 2327*********************************************************** 2328 2329 Absolute D 0.00090237 2330 2331 Dx Dy Dz 2332 Total -0.00088300 0.00000149 -0.00018596 2333 Core -3993.44629956 29.99266511 -805.64871634 2334 Electron 3993.44541656 -29.99266361 805.64853038 2335 Back ground 0.00000000 -0.00000000 0.00000000 2336 2337*********************************************************** 2338*********************************************************** 2339 xyz-coordinates (Ang) and forces (Hartree/Bohr) 2340*********************************************************** 2341*********************************************************** 2342 2343<coordinates.forces 2344 60 2345 1 C -3.45894 0.74382 -4.27238 0.000006404478 -0.000004896620 -0.000005864591 2346 2 C -4.66027 1.49907 -3.81180 0.000000973405 0.000004362391 -0.000054079514 2347 3 C -4.18981 2.70225 -3.06588 0.000000723401 -0.000023317023 0.000002892640 2348 4 C -2.69796 2.69134 -3.06631 -0.000003393544 -0.000010846899 0.000012317398 2349 5 C -2.24623 1.48081 -3.81206 0.000019077794 0.000011877336 -0.000040787561 2350 6 C -4.23026 -2.63848 -3.06705 -0.000006868021 -0.000002072273 0.000009497011 2351 7 C -4.68193 -1.42769 -3.81239 -0.000022310678 -0.000025857519 -0.000047423749 2352 8 C -3.46924 -0.69062 -4.27261 -0.000015182336 0.000000882842 0.000003228543 2353 9 C -2.26789 -1.44606 -3.81239 -0.000009298050 -0.000000198516 -0.000039370488 2354 10 C -2.73840 -2.64947 -3.06679 -0.000018106491 0.000009946300 0.000006884022 2355 11 C -7.03847 0.05241 -1.41615 0.000019526461 -0.000006474516 0.000002728607 2356 12 C -6.56905 1.25612 -2.16220 0.000003489348 -0.000013614783 0.000011411020 2357 13 C -5.82668 0.79022 -3.36943 0.000032693103 0.000001750535 0.000034649934 2358 14 C -5.83746 -0.70158 -3.36957 0.000018027467 0.000007815053 0.000010510201 2359 15 C -6.58688 -1.15762 -2.16281 -0.000022707948 -0.000015443464 -0.000009644034 2360 16 C -4.90471 3.15006 0.50866 0.000025136295 0.000016315068 -0.000016362490 2361 17 C -4.15473 3.60483 -0.69826 0.000027339235 0.000066263655 -0.000013224143 2362 18 C -4.90460 3.15037 -1.90533 0.000015729561 0.000019575838 -0.000004217856 2363 19 C -6.11741 2.41352 -1.44446 0.000057417333 -0.000041179788 -0.000002974639 2364 20 C -6.11749 2.41332 0.04755 0.000045621745 -0.000037058398 -0.000012357022 2365 21 C -0.77610 2.37339 0.04730 -0.000017658731 0.000007362789 0.000016279823 2366 22 C -0.77600 2.37368 -1.44443 -0.000024366100 0.000003658411 -0.000006109038 2367 23 C -1.97710 3.12870 -1.90543 0.000002162455 0.000045253832 0.000000954625 2368 24 C -2.72012 3.59426 -0.69836 0.000006108529 0.000029619204 0.000002059180 2369 25 C -1.97725 3.12814 0.50856 0.000010667418 0.000066302137 0.000008962958 2370 26 C -0.35921 -1.20367 -2.16268 0.000003053982 0.000012212633 0.000018526222 2371 27 C -1.10148 -0.73733 -3.36978 -0.000035717201 0.000007533144 0.000024468474 2372 28 C -1.09067 0.75449 -3.36953 -0.000024191979 0.000003357549 0.000031200284 2373 29 C -0.34137 1.21010 -2.16249 0.000020231609 0.000024333201 -0.000007154886 2374 30 C 0.11019 -0.00020 -1.41621 -0.000030249384 0.000025984180 0.000009716062 2375 31 C -4.23053 -2.63924 1.66855 0.000005393064 0.000000955541 -0.000019432339 2376 32 C -4.68227 -1.42870 2.41426 -0.000014909618 -0.000020231644 0.000050267108 2377 33 C -3.46957 -0.69172 2.87459 -0.000000420651 0.000002991933 0.000008285974 2378 34 C -2.26824 -1.44694 2.41398 0.000009631483 -0.000017126040 0.000058755709 2379 35 C -2.73869 -2.65011 1.66810 0.000005744374 0.000007201095 -0.000005489574 2380 36 C -6.15234 -2.32143 -1.44512 0.000019600664 -0.000001459616 -0.000004674208 2381 37 C -6.15245 -2.32167 0.04662 0.000022223981 -0.000000881850 0.000020223534 2382 38 C -4.95137 -3.07669 0.50769 0.000001526337 -0.000044175633 -0.000012022037 2383 39 C -4.20829 -3.54228 -0.69935 -0.000007930018 -0.000021031134 -0.000012153601 2384 40 C -4.95116 -3.07618 -1.90630 -0.000008416119 -0.000072426943 -0.000009977333 2385 41 C -6.56925 1.25570 0.76489 0.000005719803 -0.000011487199 -0.000013180773 2386 42 C -5.82701 0.78942 1.97204 0.000042663421 -0.000015312894 -0.000025001539 2387 43 C -5.83784 -0.70241 1.97176 0.000033088458 -0.000003891409 -0.000031583520 2388 44 C -6.58707 -1.15808 0.76467 -0.000020293152 -0.000020259328 0.000016621999 2389 45 C -7.03858 0.05222 0.01839 0.000027917607 -0.000022103760 -0.000002758804 2390 46 C -2.69816 2.69047 1.66931 0.000009656883 0.000013660812 -0.000004090704 2391 47 C -2.24649 1.47969 2.41465 0.000019726751 0.000032441898 0.000038357674 2392 48 C -3.45923 0.74270 2.87490 0.000015248220 0.000000370570 -0.000012676277 2393 49 C -4.66058 1.49816 2.41468 0.000006022843 -0.000005645288 0.000040920140 2394 50 C -4.19003 2.70158 1.66912 0.000016307178 -0.000028451383 -0.000016202235 2395 51 C 0.11014 -0.00044 0.01835 -0.000033187544 0.000015550859 -0.000001304924 2396 52 C -0.35929 -1.20414 0.76444 -0.000011793554 0.000021322532 -0.000009510382 2397 53 C -1.10176 -0.73820 1.97161 -0.000028591303 0.000004442478 -0.000027818313 2398 54 C -1.09098 0.75357 1.97176 -0.000019199831 0.000003630654 -0.000011068508 2399 55 C -0.34153 1.20959 0.76499 0.000020211218 0.000019892987 0.000017212556 2400 56 C -2.02371 -3.09799 -1.90636 -0.000030576588 -0.000030297776 0.000011435857 2401 57 C -2.77367 -3.55283 -0.69944 -0.000039354483 -0.000052557825 0.000004275299 2402 58 C -2.02382 -3.09830 0.50763 -0.000018689177 -0.000027893500 -0.000007278006 2403 59 C -0.81096 -2.36153 0.04672 -0.000061166801 0.000043622909 0.000000239361 2404 60 C -0.81089 -2.36132 -1.44529 -0.000056119490 0.000045564508 0.000010722261 2405coordinates.forces> 2406 2407*********************************************************** 2408*********************************************************** 2409 Fractional coordinates of the final structure 2410*********************************************************** 2411*********************************************************** 2412 2413 1 C 0.71175522703498 0.06198529734553 0.64396831017008 2414 2 C 0.61164450400258 0.12492257381551 0.68235018797069 2415 3 C 0.65084924183865 0.22518773773084 0.74451000107467 2416 4 C 0.77517007186496 0.22427853755986 0.74447423905719 2417 5 C 0.81281436855896 0.12340098143919 0.68232840388660 2418 6 C 0.64747852135993 0.78012702933420 0.74441221498263 2419 7 C 0.60983879633465 0.88102547860778 0.68230056499885 2420 8 C 0.71089632450135 0.94244865450078 0.64394944398640 2421 9 C 0.81100883678118 0.87949471570342 0.68230116944924 2422 10 C 0.77179971390885 0.77921097858450 0.74443418169488 2423 11 C 0.41346105492555 0.00436737317267 0.88198720743632 2424 12 C 0.45257895509510 0.10467688399355 0.81981684520361 2425 13 C 0.51444311521704 0.06585129649005 0.71921456118471 2426 14 C 0.51354504540791 0.94153512681567 0.71920216888681 2427 15 C 0.45109326784894 0.90353129282677 0.81976611603652 2428 16 C 0.59127393768677 0.26250534159773 0.04238832665759 2429 17 C 0.65377264965137 0.30040230888593 0.94181170286588 2430 18 C 0.59128336908330 0.26253092641445 0.84122209874169 2431 19 C 0.49021548651626 0.20112655011321 0.87962836372529 2432 20 C 0.49020884518011 0.20111034026036 0.00396232325828 2433 21 C 0.93532479528092 0.19778212146377 0.00394177198174 2434 22 C 0.93533355729766 0.19780669820847 0.87963078756255 2435 23 C 0.83524175102312 0.26072529417840 0.84121426085523 2436 24 C 0.77332315345764 0.29952133109702 0.94180367608543 2437 25 C 0.83522929193923 0.26067869208851 0.04238016366067 2438 26 C 0.97006616859137 0.89969378891698 0.81977694225193 2439 27 C 0.90820962111967 0.93855542903797 0.71918460148221 2440 28 C 0.90911052970814 0.06287381977004 0.71920572504198 2441 29 C 0.97155274309880 0.10084187472351 0.81979257617040 2442 30 C 0.00918261690543 0.99998300280304 0.88198286075188 2443 31 C 0.64745588522999 0.78006369199586 0.13904565984536 2444 32 C 0.60981085705763 0.88094167451635 0.20118843464069 2445 33 C 0.71086948802393 0.94235627278973 0.23954946939483 2446 34 C 0.81097958689868 0.87942197133256 0.20116464973369 2447 35 C 0.77177584791431 0.77915722806184 0.13900840767264 2448 36 C 0.48730525955132 0.80654725013757 0.87957370409482 2449 37 C 0.48729559884983 0.80652710776391 0.00388485707410 2450 38 C 0.58738591129765 0.74360920312830 0.04230758983124 2451 39 C 0.64930882837956 0.70481003793062 0.94172076893451 2452 40 C 0.58740352605322 0.74365195406646 0.84114130023238 2453 41 C 0.45256255773486 0.10464199903911 0.06374060836737 2454 42 C 0.51441615087185 0.06578514028485 0.16433663549534 2455 43 C 0.51351308771681 0.94146552066581 0.16431316328967 2456 44 C 0.45107744072263 0.90349312424991 0.06372280030152 2457 45 C 0.41345153646226 0.00435134885177 0.00153233553532 2458 46 C 0.77515342175296 0.22420573185090 0.13910933130891 2459 47 C 0.81279271278014 0.12330753500215 0.20122100455575 2460 48 C 0.71173110507720 0.06189165322640 0.23957520186330 2461 49 C 0.61161803829485 0.12484690835743 0.20122314190735 2462 50 C 0.65083121163138 0.22513200214687 0.13909335132069 2463 51 C 0.00917857085982 0.99996339463349 0.00152957124629 2464 52 C 0.97005925263875 0.89965487798108 0.06370314647806 2465 53 C 0.90818660201373 0.93848303019020 0.16430054486660 2466 54 C 0.90908538111044 0.06279740855016 0.16431326369114 2467 55 C 0.97153951748427 0.10079934796096 0.06374893409768 2468 56 C 0.83135738502730 0.74183439445675 0.84113682665393 2469 57 C 0.76886074802259 0.70393089512388 0.94171371356125 2470 58 C 0.83134822136470 0.74180799337958 0.04230264388665 2471 59 C 0.93242016163883 0.80320571462763 0.00389369405208 2472 60 C 0.93242624452659 0.80322369744249 0.87955878115702 2473 2474*********************************************************** 2475*********************************************************** 2476 Computational Time (second) 2477*********************************************************** 2478*********************************************************** 2479 2480 Elapsed.Time. 134.281 2481 2482 Min_ID Min_Time Max_ID Max_Time 2483 Total Computational Time = 15 134.267 0 134.281 2484 readfile = 14 4.253 0 4.264 2485 truncation = 0 0.000 0 0.000 2486 MD_pac = 0 0.021 1 0.025 2487 OutData = 12 0.000 0 0.008 2488 DFT = 5 126.872 12 126.955 2489 2490*** In DFT *** 2491 2492 Set_OLP_Kin = 8 6.013 2 7.820 2493 Set_Nonlocal = 2 25.528 8 27.402 2494 Set_ProExpn_VNA = 12 13.432 14 14.389 2495 Set_Hamiltonian = 10 25.039 9 25.040 2496 Poisson = 12 2.034 9 2.035 2497 Diagonalization = 12 6.449 1 6.473 2498 Mixing_DM = 15 0.227 9 0.227 2499 Force = 8 8.114 5 8.114 2500 Total_Energy = 12 24.936 0 24.937 2501 Set_Aden_Grid = 14 0.459 12 1.406 2502 Set_Orbitals_Grid = 12 2.067 2 2.667 2503 Set_Density_Grid = 15 8.601 6 8.875 2504 RestartFileDFT = 5 0.119 12 0.683 2505 Mulliken_Charge = 13 0.073 0 0.073 2506 FFT(2D)_Density = 0 0.000 0 0.000 2507 Others = 6 0.102 15 0.448 2508