Parallel Execution: Process Information ============================================================================== Rank Node Name NodeID MyNodeRank NodeMaster 0 b9 0 0 0 1 b9 0 1 -1 2 b9 0 2 -1 3 b9 0 3 -1 4 b9 0 4 -1 5 b9 0 5 -1 6 b9 0 6 -1 7 b9 0 7 -1 8 b9 0 8 -1 9 b9 1 0 1 10 b9 1 1 -1 11 b9 1 2 -1 12 b9 1 3 -1 13 b9 1 4 -1 14 b9 1 5 -1 15 b9 1 6 -1 ============================================================================== May use up to 245897MB of RAM as shared memory on node 0 May use up to 246088MB of RAM as shared memory on node 1 ******************************************************************************* * * * -------------------------------- * * Amsterdam Modeling Suite (AMS) 2021.105 * * -------------------------------- * * r98925 2021-11-25 * * * * * * ================= * * | | * * | A M S | * * | | * * ================= * * * * * * Online information and documentation: https://www.scm.com/support/ * * E-mail: support@scm.com info@scm.com * * * * Scientific publications using AMS results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * The terms and conditions of the End User License Agreement apply to * * the use of AMS, https://www.scm.com/license-terms/ * * * ********************** x86_64_linux_intel / intelmpi ************************ Licensed to: Prof Soldatov / Center of Nanoscale Structure of Matter, Southern Federal University / Rostov / RUSSIA 2022-04-28 12:22:06 SCM User ID: u7777 AMS 2021.105 RunTime: Jun21-2022 14:52:05 ShM Nodes: 2 Procs: 16 AMS jobname: ams AMS jobid : 1893406173 Start directory: /home/aram/ADF/LAPTOP-N8294HHFD/Aram_work/Ru_Leuven/Manuscript_Frozen_States/DFT_output/liza/Question/aram_202206/tmp.aram.3061438.0.noindex/ Results directory: /home/aram/ADF/LAPTOP-N8294HHFD/Aram_work/Ru_Leuven/Manuscript_Frozen_States/DFT_output/liza/Question/aram_202206/D_side.results/ Scratch directory: /tmp/amstmp_ams_kid0.1893406173/ Communication costs MPI_COMM_WORLD: 1.458 usec per message, 0.0110 usec per 8-byte item Communication costs for intra-node: 0.740 usec per message, 0.0097 usec per 8-byte item RNG seed: 273185879 -251239628 232729199 -70395115 1200592295 1954259001 1400739605 -426100089 ************************************************************************* * ADF 2021.105 RunTime: Jun21-2022 14:52:06 ShM Nodes: 2 Procs: 16 * ************************************************************************* *************************** * GEOMETRY OPTIMIZATION * *************************** Optimization Method Quasi Newton Optimization Coordinates Delocalized Coordinates Optimize lattice F ------------------------------------------------------ Convergence criteria (Hartree,Angstrom) ------------------------------------------------------ Maximum gradient 0.001000000000 Maximum rms gradient 0.000666666667 Maximum step allowed 0.010000000000 Maximum rms step allowed 0.006666666667 Maximum energy change allowe 0.000290000000 Maximum stress energy allowe 0.000500000000 Initial model Hessian Automatic Hessian ------------------------------------ Quasi-Newton Optimizer Parameters ------------------------------------ Hessian Update Method BFGS Maximum number of steps 250 First GDIIS cycle 0 Maximum GDIIS vectors 0 Trust radius (bohr) 0.200000 Trust radius varies T Constraints converged at all steps T Use projector T Rigid motions settings for: old optimizer Atomic rotations (x,y,z): T T T Atomic translations (x,y,z): T T T Tolerance: 1.000000000000000E-006 -------- Geometry -------- Formula: C9H8Br4O6Ru2 Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.19875787 -3.96994432 3.90103752 2 C -0.78544521 -4.21351781 5.37810994 3 O -0.40393185 -4.69935805 6.34323211 4 Br 1.14606886 -2.58238245 3.33655037 5 Ru -1.39521305 -3.38550087 3.66348355 6 Ru 0.50946779 0.22720862 4.12431982 7 Br -0.83976910 -5.63880847 2.48516806 8 O -1.97055183 -2.26706601 0.78111161 9 C -1.78462633 -2.64729575 1.84530166 10 Br -1.86006655 -1.05013232 4.91851428 11 Br -3.88731065 0.88286059 2.39611870 12 O 1.55617318 -0.34158082 7.03062403 13 O 3.18855058 1.41778503 3.30179466 14 C 1.17030157 -0.11572328 5.97166887 15 C 2.16802091 0.96287268 3.61158870 16 O -4.28754761 -4.32833128 4.04021774 17 C -0.40824570 3.20321874 3.56002084 18 H -0.64947970 4.21988880 3.91318059 19 H -1.27300957 2.84965475 2.98469219 20 H 0.45249295 3.28755566 2.88689221 21 C -0.15719138 0.43825965 2.24552538 22 C -1.31023448 2.21549444 5.71463574 23 H -2.21698732 1.85983056 5.21248177 24 H -3.17403713 0.08427113 3.41562829 25 H -1.53104781 3.22607394 6.09890788 26 H -1.11680257 1.57315967 6.58102323 27 O -0.46223999 0.50851329 1.14184709 28 C -0.12478172 2.30331211 4.75969198 29 H 0.75833196 2.66582488 5.29710020 Total System Charge 0.00000 Bonding info available! ---------------- ADF Engine Input ---------------- Basis Type TZP End XC GGA BLYP DISPERSION GRIMME3 BJDAMP End NumericalQuality Good Title: *** (NO TITLE) *** Bad geometry: could not add a dihedral for atom 3 Bad geometry: could not add a dihedral for atom 8 Bad geometry: could not add a dihedral for atom 11 Bad geometry: could not add a dihedral for atom 12 Bad geometry: could not add a dihedral for atom 13 Bad geometry: could not add a dihedral for atom 16 Bad geometry: could not add a dihedral for atom 27 Using automatic Hessian for delocalized coordinates. *** GOStep1 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000104 -0.000046 0.000017 2 C -0.000113 0.000067 -0.000019 3 O 0.000065 -0.000023 0.000018 4 Br -0.000027 -0.000023 0.000056 5 Ru -0.000055 0.000081 0.000064 6 Ru -0.000333 -0.000390 -0.000356 7 Br -0.000048 -0.000093 -0.000080 8 O 0.000030 -0.000125 -0.000054 9 C -0.000087 0.000173 0.000090 10 Br 0.000247 0.000142 -0.000138 11 Br -0.000033 0.000029 -0.000024 12 O 0.000035 0.000007 -0.000013 13 O 0.000069 -0.000048 -0.000054 14 C 0.000100 -0.000012 0.000132 15 C -0.000117 0.000155 0.000039 16 O -0.000025 0.000000 -0.000006 17 C -0.000084 -0.000006 0.000067 18 H 0.000008 -0.000003 -0.000013 19 H 0.000056 0.000011 -0.000024 20 H 0.000047 -0.000025 -0.000010 21 C -0.000032 -0.000091 -0.000098 22 C 0.000174 0.000082 0.000033 23 H -0.000044 -0.000016 0.000026 24 H 0.000055 -0.000070 0.000099 25 H 0.000008 0.000033 -0.000051 26 H -0.000037 -0.000067 -0.000005 27 O 0.000078 0.000054 0.000250 28 C -0.000081 0.000206 0.000076 29 H 0.000040 -0.000002 -0.000020 ---------------------------------------- Mulliken charges used for AMS results%charges... ---------------------------------------------------------------------- Geometry Convergence after Step 1 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -6.20392678 Hartree energy change -6.20392678 0.00029000 F constrained gradient max 0.00038766 0.00100000 T constrained gradient rms 0.00010372 0.00066667 T gradient max 0.00038768 gradient rms 0.00010372 cart. step max 0.00183195 0.01000000 T cart. step rms 0.00070369 0.00666667 T -------- Geometry -------- Formula: C9H8Br4O6Ru2 Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.19864596 -3.96913181 3.90174878 2 C -0.78470099 -4.21303694 5.37800756 3 O -0.40395929 -4.69862196 6.34353889 4 Br 1.14616151 -2.58207591 3.33543269 5 Ru -1.39496740 -3.38528889 3.66340593 6 Ru 0.51007787 0.22734822 4.12419945 7 Br -0.83932382 -5.63890282 2.48592224 8 O -1.97221491 -2.26668166 0.78144379 9 C -1.78496150 -2.64734917 1.84524119 10 Br -1.85988652 -1.04974755 4.91812010 11 Br -3.88573046 0.88469254 2.39565536 12 O 1.55476477 -0.34252683 7.03091675 13 O 3.18942638 1.41806491 3.30284561 14 C 1.16987370 -0.11621257 5.97170376 15 C 2.16910556 0.96226769 3.61193520 16 O -4.28750056 -4.32706693 4.04153234 17 C -0.40909362 3.20295976 3.55983723 18 H -0.65052546 4.21952024 3.91318760 19 H -1.27415135 2.84909644 2.98509849 20 H 0.45116797 3.28769313 2.88618145 21 C -0.15645489 0.43847099 2.24526580 22 C -1.31019048 2.21442444 5.71441794 23 H -2.21664215 1.85806966 5.21226216 24 H -3.17309943 0.08545497 3.41506335 25 H -1.53173695 3.22475114 6.09891464 26 H -1.11602041 1.57231227 6.58078663 27 O -0.46191177 0.50841196 1.14155964 28 C -0.12482390 2.30314738 4.75941586 29 H 0.75809447 2.66610039 5.29682859 Total System Charge 0.00000 Bonding info available! *** GOStep2 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000020 -0.000001 0.000015 2 C 0.000080 -0.000002 -0.000035 3 O -0.000034 0.000020 -0.000008 4 Br -0.000036 0.000007 0.000049 5 Ru -0.000166 0.000081 0.000133 6 Ru -0.000296 -0.000191 -0.000240 7 Br -0.000031 -0.000083 -0.000064 8 O -0.000033 -0.000096 -0.000017 9 C 0.000046 0.000120 0.000013 10 Br 0.000251 0.000172 -0.000119 11 Br -0.000010 0.000021 -0.000014 12 O 0.000013 0.000026 -0.000039 13 O -0.000063 0.000039 0.000006 14 C 0.000090 -0.000061 0.000131 15 C 0.000077 -0.000107 -0.000060 16 O 0.000004 -0.000004 -0.000001 17 C -0.000029 0.000002 0.000033 18 H 0.000004 -0.000006 -0.000010 19 H 0.000023 0.000003 -0.000015 20 H 0.000019 -0.000004 -0.000015 21 C 0.000082 -0.000109 0.000328 22 C 0.000102 0.000029 -0.000004 23 H -0.000024 -0.000026 -0.000000 24 H 0.000050 -0.000058 0.000092 25 H 0.000015 0.000010 -0.000017 26 H -0.000001 -0.000033 -0.000009 27 O -0.000067 0.000076 -0.000203 28 C -0.000111 0.000187 0.000078 29 H 0.000027 -0.000014 -0.000010 ---------------------------------------- Mulliken charges used for AMS results%charges... --------------------------------------------------------- Geometry Convergence after Step 2 ** CONVERGED ** --------------------------------------------------------- current energy -6.20392690 Hartree energy change -0.00000012 0.00029000 T constrained gradient max 0.00033189 0.00100000 T constrained gradient rms 0.00009035 0.00066667 T gradient max 0.00033189 gradient rms 0.00009035 cart. step max 0.00333832 0.01000000 T cart. step rms 0.00089249 0.00666667 T Geometry optimization converged Optimized geometry: -------- Geometry -------- Formula: C9H8Br4O6Ru2 Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 C -3.19864596 -3.96913181 3.90174878 2 C -0.78470099 -4.21303694 5.37800756 3 O -0.40395929 -4.69862196 6.34353889 4 Br 1.14616151 -2.58207591 3.33543269 5 Ru -1.39496740 -3.38528889 3.66340593 6 Ru 0.51007787 0.22734822 4.12419945 7 Br -0.83932382 -5.63890282 2.48592224 8 O -1.97221491 -2.26668166 0.78144379 9 C -1.78496150 -2.64734917 1.84524119 10 Br -1.85988652 -1.04974755 4.91812010 11 Br -3.88573046 0.88469254 2.39565536 12 O 1.55476477 -0.34252683 7.03091675 13 O 3.18942638 1.41806491 3.30284561 14 C 1.16987370 -0.11621257 5.97170376 15 C 2.16910556 0.96226769 3.61193520 16 O -4.28750056 -4.32706693 4.04153234 17 C -0.40909362 3.20295976 3.55983723 18 H -0.65052546 4.21952024 3.91318760 19 H -1.27415135 2.84909644 2.98509849 20 H 0.45116797 3.28769313 2.88618145 21 C -0.15645489 0.43847099 2.24526580 22 C -1.31019048 2.21442444 5.71441794 23 H -2.21664215 1.85806966 5.21226216 24 H -3.17309943 0.08545497 3.41506335 25 H -1.53173695 3.22475114 6.09891464 26 H -1.11602041 1.57231227 6.58078663 27 O -0.46191177 0.50841196 1.14155964 28 C -0.12482390 2.30314738 4.75941586 29 H 0.75809447 2.66610039 5.29682859 Total System Charge 0.00000 Bonding info available! Performing a single point calculation on the final geometry ... *** adf *** =========================== A T T A C H E D F I L E S =========================== Restart/tmp/amstmp_ams_kid0.1893406173/GOStep2.rkf*** GOStep2 *** =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: Exchange only == Not Default == Gradient Corrections: Becke88 LYP == Not Default == SPIN (restricted / unrestr.) Molecule: Restricted Fragments: Restricted OTHER ASPECTS Relativistic Corrections: scalar (ZORA,MAPA) Nuclear Charge Density Model: Point Charge Nuclei Core Treatment: Frozen Orbital(s) Hyperfine or Zeeman Interaction: --- Settings for Grimme D3 dispersion correction damping BJ s6 1.000 s8 2.700 a1 0.430 a2 4.236 Other (technical) parameters alpha 14.000 version 4 =============== G E O M E T R Y *** 3D Molecule *** =============== ATOMS ===== X Y Z CHARGE (Angstrom) Nucl +Core At.Mass -------------------------- ---------------- ------- 1 C -3.1986 -3.9691 3.9017 6.00 4.00 12.0000 2 C -0.7847 -4.2130 5.3780 6.00 4.00 12.0000 3 O -0.4040 -4.6986 6.3435 8.00 6.00 15.9949 4 Br 1.1462 -2.5821 3.3354 35.00 7.00 78.9183 5 Ru -1.3950 -3.3853 3.6634 44.00 8.00 101.9043 6 Ru 0.5101 0.2273 4.1242 44.00 8.00 101.9043 7 Br -0.8393 -5.6389 2.4859 35.00 7.00 78.9183 8 O -1.9722 -2.2667 0.7814 8.00 6.00 15.9949 9 C -1.7850 -2.6473 1.8452 6.00 4.00 12.0000 10 Br -1.8599 -1.0497 4.9181 35.00 7.00 78.9183 11 Br -3.8857 0.8847 2.3957 35.00 7.00 78.9183 12 O 1.5548 -0.3425 7.0309 8.00 6.00 15.9949 13 O 3.1894 1.4181 3.3028 8.00 6.00 15.9949 14 C 1.1699 -0.1162 5.9717 6.00 4.00 12.0000 15 C 2.1691 0.9623 3.6119 6.00 4.00 12.0000 16 O -4.2875 -4.3271 4.0415 8.00 6.00 15.9949 17 C -0.4091 3.2030 3.5598 6.00 4.00 12.0000 18 H -0.6505 4.2195 3.9132 1.00 1.00 1.0078 19 H -1.2742 2.8491 2.9851 1.00 1.00 1.0078 20 H 0.4512 3.2877 2.8862 1.00 1.00 1.0078 21 C -0.1565 0.4385 2.2453 6.00 4.00 12.0000 22 C -1.3102 2.2144 5.7144 6.00 4.00 12.0000 23 H -2.2166 1.8581 5.2123 1.00 1.00 1.0078 24 H -3.1731 0.0855 3.4151 1.00 1.00 1.0078 25 H -1.5317 3.2248 6.0989 1.00 1.00 1.0078 26 H -1.1160 1.5723 6.5808 1.00 1.00 1.0078 27 O -0.4619 0.5084 1.1416 8.00 6.00 15.9949 28 C -0.1248 2.3031 4.7594 6.00 4.00 12.0000 29 H 0.7581 2.6661 5.2968 1.00 1.00 1.0078 FRAGMENTS ========= Atoms in this Fragment Cart. coord.s (Angstrom) ------------------------------------------------------- 1 C 1 C -3.1986 -3.9691 3.9017 2 C 2 C -0.7847 -4.2130 5.3780 3 C 9 C -1.7850 -2.6473 1.8452 4 C 14 C 1.1699 -0.1162 5.9717 5 C 15 C 2.1691 0.9623 3.6119 6 C 17 C -0.4091 3.2030 3.5598 7 C 21 C -0.1565 0.4385 2.2453 8 C 22 C -1.3102 2.2144 5.7144 9 C 28 C -0.1248 2.3031 4.7594 10 O 3 O -0.4040 -4.6986 6.3435 11 O 8 O -1.9722 -2.2667 0.7814 12 O 12 O 1.5548 -0.3425 7.0309 13 O 13 O 3.1894 1.4181 3.3028 14 O 16 O -4.2875 -4.3271 4.0415 15 O 27 O -0.4619 0.5084 1.1416 16 Br 4 Br 1.1462 -2.5821 3.3354 17 Br 7 Br -0.8393 -5.6389 2.4859 18 Br 10 Br -1.8599 -1.0497 4.9181 19 Br 11 Br -3.8857 0.8847 2.3957 20 Ru 5 Ru -1.3950 -3.3853 3.6634 21 Ru 6 Ru 0.5101 0.2273 4.1242 22 H 18 H -0.6505 4.2195 3.9132 23 H 19 H -1.2742 2.8491 2.9851 24 H 20 H 0.4512 3.2877 2.8862 25 H 23 H -2.2166 1.8581 5.2123 26 H 24 H -3.1731 0.0855 3.4151 27 H 25 H -1.5317 3.2248 6.0989 28 H 26 H -1.1160 1.5723 6.5808 29 H 29 H 0.7581 2.6661 5.2968 ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: NOSYM Irreducible Representations, including subspecies ------------------------------------------------- A Configuration of Valence Electrons ================================== ( determined in the SCF procedure ) Total: 124 Net Charge: 0 (Nuclei minus Electrons) Aufbau principle for MO occupations will be applied through SCF cycle no. 150 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. 1 *************************************************************************************************** **************************************** * B U I L D : (Fragments, Functions) * **************************************** ======= S F O s *** (Symmetrized Fragment Orbitals) *** ======= SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by an irrep of the molecule and by a few (or only one) generating FOs. The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis functions that participate in the description of the SFOs depend on the irrep. The indices of the involved functions are printed below for each irrep. (The complete list of primitive basis functions is printed in another section) Total nr. of (C)SFOs (summation over all irreps) : 413 NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. === A === Nr. of SFOs : 413 Cartesian basis functions that participate in this irrep (total number = 551) : 1 20 39 58 77 96 115 134 153 172 191 210 229 248 267 286 287 288 289 292 290 293 291 294 295 296 297 298 299 300 319 320 321 322 325 323 326 324 327 328 329 330 331 332 333 352 353 354 355 358 356 359 357 360 361 362 363 364 365 366 385 386 387 388 391 389 392 390 393 394 395 396 397 398 399 418 419 420 421 422 425 428 423 426 429 424 427 430 431 432 433 434 435 436 461 462 463 464 465 468 471 466 469 472 467 470 473 474 475 476 477 478 479 2 3 4 5 8 11 6 9 12 7 10 13 14 15 16 17 18 19 21 22 23 24 27 30 25 28 31 26 29 32 33 34 35 36 37 38 40 41 42 43 46 49 44 47 50 45 48 51 52 53 54 55 56 57 59 60 61 62 65 68 63 66 69 64 67 70 71 72 73 74 75 76 78 79 80 81 84 87 82 85 88 83 86 89 90 91 92 93 94 95 97 98 99 100 103 106 101 104 107 102 105 108 109 110 111 112 113 114 116 117 118 119 122 125 120 123 126 121 124 127 128 129 130 131 132 133 135 136 137 138 141 144 139 142 145 140 143 146 147 148 149 150 151 152 154 155 156 157 160 163 158 161 164 159 162 165 166 167 168 169 170 171 173 174 175 176 179 182 177 180 183 178 181 184 185 186 187 188 189 190 192 193 194 195 198 201 196 199 202 197 200 203 204 205 206 207 208 209 211 212 213 214 217 220 215 218 221 216 219 222 223 224 225 226 227 228 230 231 232 233 236 239 234 237 240 235 238 241 242 243 244 245 246 247 249 250 251 252 255 258 253 256 259 254 257 260 261 262 263 264 265 266 268 269 270 271 274 277 272 275 278 273 276 279 280 281 282 283 284 285 301 302 303 304 307 310 305 308 311 306 309 312 313 314 315 316 317 318 334 335 336 337 340 343 338 341 344 339 342 345 346 347 348 349 350 351 367 368 369 370 373 376 371 374 377 372 375 378 379 380 381 382 383 384 400 401 402 403 406 409 404 407 410 405 408 411 412 413 414 415 416 417 437 438 439 458 459 460 440 446 452 441 447 453 442 448 454 443 449 455 444 450 456 445 451 457 480 481 482 501 502 503 483 489 495 484 490 496 485 491 497 486 492 498 487 493 499 488 494 500 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 114 2.000 -0.501 au C 1.00 1 S 1 ( -13.644 eV) 2 115 -- 0.431 au C 1.00 2 S 1 ( 11.729 eV) 3 116 -- 9.905 au C 1.00 3 S 1 ( 269.533 eV) 4 117 0.667 -0.193 au C 1.00 1 P:x 1 ( -5.259 eV) 5 118 -- 0.168 au C 1.00 2 P:x 1 ( 4.579 eV) 6 119 -- 2.011 au C 1.00 3 P:x 1 ( 54.730 eV) 7 120 0.667 -0.193 au C 1.00 1 P:y 1 ( -5.259 eV) 8 121 -- 0.168 au C 1.00 2 P:y 1 ( 4.579 eV) 9 122 -- 2.011 au C 1.00 3 P:y 1 ( 54.730 eV) 10 123 0.667 -0.193 au C 1.00 1 P:z 1 ( -5.259 eV) 11 124 -- 0.168 au C 1.00 2 P:z 1 ( 4.579 eV) 12 125 -- 2.011 au C 1.00 3 P:z 1 ( 54.730 eV) 13 126 -- 1.242 au C 1.00 1 D:z2 1 ( 33.808 eV) 14 127 -- 1.242 au C 1.00 1 D:x2-y2 1 ( 33.808 eV) 15 128 -- 1.242 au C 1.00 1 D:xy 1 ( 33.808 eV) 16 129 -- 1.242 au C 1.00 1 D:xz 1 ( 33.808 eV) 17 130 -- 1.242 au C 1.00 1 D:yz 1 ( 33.808 eV) 18 131 2.000 -0.501 au C 1.00 1 S 2 ( -13.644 eV) 19 132 -- 0.431 au C 1.00 2 S 2 ( 11.729 eV) 20 133 -- 9.905 au C 1.00 3 S 2 ( 269.533 eV) 21 134 0.667 -0.193 au C 1.00 1 P:x 2 ( -5.259 eV) 22 135 -- 0.168 au C 1.00 2 P:x 2 ( 4.579 eV) 23 136 -- 2.011 au C 1.00 3 P:x 2 ( 54.730 eV) 24 137 0.667 -0.193 au C 1.00 1 P:y 2 ( -5.259 eV) 25 138 -- 0.168 au C 1.00 2 P:y 2 ( 4.579 eV) 26 139 -- 2.011 au C 1.00 3 P:y 2 ( 54.730 eV) 27 140 0.667 -0.193 au C 1.00 1 P:z 2 ( -5.259 eV) 28 141 -- 0.168 au C 1.00 2 P:z 2 ( 4.579 eV) 29 142 -- 2.011 au C 1.00 3 P:z 2 ( 54.730 eV) 30 143 -- 1.242 au C 1.00 1 D:z2 2 ( 33.808 eV) 31 144 -- 1.242 au C 1.00 1 D:x2-y2 2 ( 33.808 eV) 32 145 -- 1.242 au C 1.00 1 D:xy 2 ( 33.808 eV) 33 146 -- 1.242 au C 1.00 1 D:xz 2 ( 33.808 eV) 34 147 -- 1.242 au C 1.00 1 D:yz 2 ( 33.808 eV) 35 148 2.000 -0.501 au C 1.00 1 S 3 ( -13.644 eV) 36 149 -- 0.431 au C 1.00 2 S 3 ( 11.729 eV) 37 150 -- 9.905 au C 1.00 3 S 3 ( 269.533 eV) 38 151 0.667 -0.193 au C 1.00 1 P:x 3 ( -5.259 eV) 39 152 -- 0.168 au C 1.00 2 P:x 3 ( 4.579 eV) 40 153 -- 2.011 au C 1.00 3 P:x 3 ( 54.730 eV) 41 154 0.667 -0.193 au C 1.00 1 P:y 3 ( -5.259 eV) 42 155 -- 0.168 au C 1.00 2 P:y 3 ( 4.579 eV) 43 156 -- 2.011 au C 1.00 3 P:y 3 ( 54.730 eV) 44 157 0.667 -0.193 au C 1.00 1 P:z 3 ( -5.259 eV) 45 158 -- 0.168 au C 1.00 2 P:z 3 ( 4.579 eV) 46 159 -- 2.011 au C 1.00 3 P:z 3 ( 54.730 eV) 47 160 -- 1.242 au C 1.00 1 D:z2 3 ( 33.808 eV) 48 161 -- 1.242 au C 1.00 1 D:x2-y2 3 ( 33.808 eV) 49 162 -- 1.242 au C 1.00 1 D:xy 3 ( 33.808 eV) 50 163 -- 1.242 au C 1.00 1 D:xz 3 ( 33.808 eV) 51 164 -- 1.242 au C 1.00 1 D:yz 3 ( 33.808 eV) 52 165 2.000 -0.501 au C 1.00 1 S 4 ( -13.644 eV) 53 166 -- 0.431 au C 1.00 2 S 4 ( 11.729 eV) 54 167 -- 9.905 au C 1.00 3 S 4 ( 269.533 eV) 55 168 0.667 -0.193 au C 1.00 1 P:x 4 ( -5.259 eV) 56 169 -- 0.168 au C 1.00 2 P:x 4 ( 4.579 eV) 57 170 -- 2.011 au C 1.00 3 P:x 4 ( 54.730 eV) 58 171 0.667 -0.193 au C 1.00 1 P:y 4 ( -5.259 eV) 59 172 -- 0.168 au C 1.00 2 P:y 4 ( 4.579 eV) 60 173 -- 2.011 au C 1.00 3 P:y 4 ( 54.730 eV) 61 174 0.667 -0.193 au C 1.00 1 P:z 4 ( -5.259 eV) 62 175 -- 0.168 au C 1.00 2 P:z 4 ( 4.579 eV) 63 176 -- 2.011 au C 1.00 3 P:z 4 ( 54.730 eV) 64 177 -- 1.242 au C 1.00 1 D:z2 4 ( 33.808 eV) 65 178 -- 1.242 au C 1.00 1 D:x2-y2 4 ( 33.808 eV) 66 179 -- 1.242 au C 1.00 1 D:xy 4 ( 33.808 eV) 67 180 -- 1.242 au C 1.00 1 D:xz 4 ( 33.808 eV) 68 181 -- 1.242 au C 1.00 1 D:yz 4 ( 33.808 eV) 69 182 2.000 -0.501 au C 1.00 1 S 5 ( -13.644 eV) 70 183 -- 0.431 au C 1.00 2 S 5 ( 11.729 eV) 71 184 -- 9.905 au C 1.00 3 S 5 ( 269.533 eV) 72 185 0.667 -0.193 au C 1.00 1 P:x 5 ( -5.259 eV) 73 186 -- 0.168 au C 1.00 2 P:x 5 ( 4.579 eV) 74 187 -- 2.011 au C 1.00 3 P:x 5 ( 54.730 eV) 75 188 0.667 -0.193 au C 1.00 1 P:y 5 ( -5.259 eV) 76 189 -- 0.168 au C 1.00 2 P:y 5 ( 4.579 eV) 77 190 -- 2.011 au C 1.00 3 P:y 5 ( 54.730 eV) 78 191 0.667 -0.193 au C 1.00 1 P:z 5 ( -5.259 eV) 79 192 -- 0.168 au C 1.00 2 P:z 5 ( 4.579 eV) 80 193 -- 2.011 au C 1.00 3 P:z 5 ( 54.730 eV) 81 194 -- 1.242 au C 1.00 1 D:z2 5 ( 33.808 eV) 82 195 -- 1.242 au C 1.00 1 D:x2-y2 5 ( 33.808 eV) 83 196 -- 1.242 au C 1.00 1 D:xy 5 ( 33.808 eV) 84 197 -- 1.242 au C 1.00 1 D:xz 5 ( 33.808 eV) 85 198 -- 1.242 au C 1.00 1 D:yz 5 ( 33.808 eV) 86 199 2.000 -0.501 au C 1.00 1 S 6 ( -13.644 eV) 87 200 -- 0.431 au C 1.00 2 S 6 ( 11.729 eV) 88 201 -- 9.905 au C 1.00 3 S 6 ( 269.533 eV) 89 202 0.667 -0.193 au C 1.00 1 P:x 6 ( -5.259 eV) 90 203 -- 0.168 au C 1.00 2 P:x 6 ( 4.579 eV) 91 204 -- 2.011 au C 1.00 3 P:x 6 ( 54.730 eV) 92 205 0.667 -0.193 au C 1.00 1 P:y 6 ( -5.259 eV) 93 206 -- 0.168 au C 1.00 2 P:y 6 ( 4.579 eV) 94 207 -- 2.011 au C 1.00 3 P:y 6 ( 54.730 eV) 95 208 0.667 -0.193 au C 1.00 1 P:z 6 ( -5.259 eV) 96 209 -- 0.168 au C 1.00 2 P:z 6 ( 4.579 eV) 97 210 -- 2.011 au C 1.00 3 P:z 6 ( 54.730 eV) 98 211 -- 1.242 au C 1.00 1 D:z2 6 ( 33.808 eV) 99 212 -- 1.242 au C 1.00 1 D:x2-y2 6 ( 33.808 eV) 100 213 -- 1.242 au C 1.00 1 D:xy 6 ( 33.808 eV) 101 214 -- 1.242 au C 1.00 1 D:xz 6 ( 33.808 eV) 102 215 -- 1.242 au C 1.00 1 D:yz 6 ( 33.808 eV) 103 216 2.000 -0.501 au C 1.00 1 S 7 ( -13.644 eV) 104 217 -- 0.431 au C 1.00 2 S 7 ( 11.729 eV) 105 218 -- 9.905 au C 1.00 3 S 7 ( 269.533 eV) 106 219 0.667 -0.193 au C 1.00 1 P:x 7 ( -5.259 eV) 107 220 -- 0.168 au C 1.00 2 P:x 7 ( 4.579 eV) 108 221 -- 2.011 au C 1.00 3 P:x 7 ( 54.730 eV) 109 222 0.667 -0.193 au C 1.00 1 P:y 7 ( -5.259 eV) 110 223 -- 0.168 au C 1.00 2 P:y 7 ( 4.579 eV) 111 224 -- 2.011 au C 1.00 3 P:y 7 ( 54.730 eV) 112 225 0.667 -0.193 au C 1.00 1 P:z 7 ( -5.259 eV) 113 226 -- 0.168 au C 1.00 2 P:z 7 ( 4.579 eV) 114 227 -- 2.011 au C 1.00 3 P:z 7 ( 54.730 eV) 115 228 -- 1.242 au C 1.00 1 D:z2 7 ( 33.808 eV) 116 229 -- 1.242 au C 1.00 1 D:x2-y2 7 ( 33.808 eV) 117 230 -- 1.242 au C 1.00 1 D:xy 7 ( 33.808 eV) 118 231 -- 1.242 au C 1.00 1 D:xz 7 ( 33.808 eV) 119 232 -- 1.242 au C 1.00 1 D:yz 7 ( 33.808 eV) 120 233 2.000 -0.501 au C 1.00 1 S 8 ( -13.644 eV) 121 234 -- 0.431 au C 1.00 2 S 8 ( 11.729 eV) 122 235 -- 9.905 au C 1.00 3 S 8 ( 269.533 eV) 123 236 0.667 -0.193 au C 1.00 1 P:x 8 ( -5.259 eV) 124 237 -- 0.168 au C 1.00 2 P:x 8 ( 4.579 eV) 125 238 -- 2.011 au C 1.00 3 P:x 8 ( 54.730 eV) 126 239 0.667 -0.193 au C 1.00 1 P:y 8 ( -5.259 eV) 127 240 -- 0.168 au C 1.00 2 P:y 8 ( 4.579 eV) 128 241 -- 2.011 au C 1.00 3 P:y 8 ( 54.730 eV) 129 242 0.667 -0.193 au C 1.00 1 P:z 8 ( -5.259 eV) 130 243 -- 0.168 au C 1.00 2 P:z 8 ( 4.579 eV) 131 244 -- 2.011 au C 1.00 3 P:z 8 ( 54.730 eV) 132 245 -- 1.242 au C 1.00 1 D:z2 8 ( 33.808 eV) 133 246 -- 1.242 au C 1.00 1 D:x2-y2 8 ( 33.808 eV) 134 247 -- 1.242 au C 1.00 1 D:xy 8 ( 33.808 eV) 135 248 -- 1.242 au C 1.00 1 D:xz 8 ( 33.808 eV) 136 249 -- 1.242 au C 1.00 1 D:yz 8 ( 33.808 eV) 137 250 2.000 -0.501 au C 1.00 1 S 9 ( -13.644 eV) 138 251 -- 0.431 au C 1.00 2 S 9 ( 11.729 eV) 139 252 -- 9.905 au C 1.00 3 S 9 ( 269.533 eV) 140 253 0.667 -0.193 au C 1.00 1 P:x 9 ( -5.259 eV) 141 254 -- 0.168 au C 1.00 2 P:x 9 ( 4.579 eV) 142 255 -- 2.011 au C 1.00 3 P:x 9 ( 54.730 eV) 143 256 0.667 -0.193 au C 1.00 1 P:y 9 ( -5.259 eV) 144 257 -- 0.168 au C 1.00 2 P:y 9 ( 4.579 eV) 145 258 -- 2.011 au C 1.00 3 P:y 9 ( 54.730 eV) 146 259 0.667 -0.193 au C 1.00 1 P:z 9 ( -5.259 eV) 147 260 -- 0.168 au C 1.00 2 P:z 9 ( 4.579 eV) 148 261 -- 2.011 au C 1.00 3 P:z 9 ( 54.730 eV) 149 262 -- 1.242 au C 1.00 1 D:z2 9 ( 33.808 eV) 150 263 -- 1.242 au C 1.00 1 D:x2-y2 9 ( 33.808 eV) 151 264 -- 1.242 au C 1.00 1 D:xy 9 ( 33.808 eV) 152 265 -- 1.242 au C 1.00 1 D:xz 9 ( 33.808 eV) 153 266 -- 1.242 au C 1.00 1 D:yz 9 ( 33.808 eV) 154 267 2.000 -0.877 au O 1.00 1 S 10 ( -23.873 eV) 155 268 -- 0.901 au O 1.00 2 S 10 ( 24.508 eV) 156 269 -- 29.532 au O 1.00 3 S 10 ( 803.610 eV) 157 270 1.333 -0.333 au O 1.00 1 P:x 10 ( -9.062 eV) 158 271 -- 0.346 au O 1.00 2 P:x 10 ( 9.417 eV) 159 272 -- 3.817 au O 1.00 3 P:x 10 ( 103.866 eV) 160 273 1.333 -0.333 au O 1.00 1 P:y 10 ( -9.062 eV) 161 274 -- 0.346 au O 1.00 2 P:y 10 ( 9.417 eV) 162 275 -- 3.817 au O 1.00 3 P:y 10 ( 103.866 eV) 163 276 1.333 -0.333 au O 1.00 1 P:z 10 ( -9.062 eV) 164 277 -- 0.346 au O 1.00 2 P:z 10 ( 9.417 eV) 165 278 -- 3.817 au O 1.00 3 P:z 10 ( 103.866 eV) 166 279 -- 1.070 au O 1.00 1 D:z2 10 ( 29.103 eV) 167 280 -- 1.070 au O 1.00 1 D:x2-y2 10 ( 29.103 eV) 168 281 -- 1.070 au O 1.00 1 D:xy 10 ( 29.103 eV) 169 282 -- 1.070 au O 1.00 1 D:xz 10 ( 29.103 eV) 170 283 -- 1.070 au O 1.00 1 D:yz 10 ( 29.103 eV) 171 284 2.000 -0.877 au O 1.00 1 S 11 ( -23.873 eV) 172 285 -- 0.901 au O 1.00 2 S 11 ( 24.508 eV) 173 286 -- 29.532 au O 1.00 3 S 11 ( 803.610 eV) 174 287 1.333 -0.333 au O 1.00 1 P:x 11 ( -9.062 eV) 175 288 -- 0.346 au O 1.00 2 P:x 11 ( 9.417 eV) 176 289 -- 3.817 au O 1.00 3 P:x 11 ( 103.866 eV) 177 290 1.333 -0.333 au O 1.00 1 P:y 11 ( -9.062 eV) 178 291 -- 0.346 au O 1.00 2 P:y 11 ( 9.417 eV) 179 292 -- 3.817 au O 1.00 3 P:y 11 ( 103.866 eV) 180 293 1.333 -0.333 au O 1.00 1 P:z 11 ( -9.062 eV) 181 294 -- 0.346 au O 1.00 2 P:z 11 ( 9.417 eV) 182 295 -- 3.817 au O 1.00 3 P:z 11 ( 103.866 eV) 183 296 -- 1.070 au O 1.00 1 D:z2 11 ( 29.103 eV) 184 297 -- 1.070 au O 1.00 1 D:x2-y2 11 ( 29.103 eV) 185 298 -- 1.070 au O 1.00 1 D:xy 11 ( 29.103 eV) 186 299 -- 1.070 au O 1.00 1 D:xz 11 ( 29.103 eV) 187 300 -- 1.070 au O 1.00 1 D:yz 11 ( 29.103 eV) 188 301 2.000 -0.877 au O 1.00 1 S 12 ( -23.873 eV) 189 302 -- 0.901 au O 1.00 2 S 12 ( 24.508 eV) 190 303 -- 29.532 au O 1.00 3 S 12 ( 803.610 eV) 191 304 1.333 -0.333 au O 1.00 1 P:x 12 ( -9.062 eV) 192 305 -- 0.346 au O 1.00 2 P:x 12 ( 9.417 eV) 193 306 -- 3.817 au O 1.00 3 P:x 12 ( 103.866 eV) 194 307 1.333 -0.333 au O 1.00 1 P:y 12 ( -9.062 eV) 195 308 -- 0.346 au O 1.00 2 P:y 12 ( 9.417 eV) 196 309 -- 3.817 au O 1.00 3 P:y 12 ( 103.866 eV) 197 310 1.333 -0.333 au O 1.00 1 P:z 12 ( -9.062 eV) 198 311 -- 0.346 au O 1.00 2 P:z 12 ( 9.417 eV) 199 312 -- 3.817 au O 1.00 3 P:z 12 ( 103.866 eV) 200 313 -- 1.070 au O 1.00 1 D:z2 12 ( 29.103 eV) 201 314 -- 1.070 au O 1.00 1 D:x2-y2 12 ( 29.103 eV) 202 315 -- 1.070 au O 1.00 1 D:xy 12 ( 29.103 eV) 203 316 -- 1.070 au O 1.00 1 D:xz 12 ( 29.103 eV) 204 317 -- 1.070 au O 1.00 1 D:yz 12 ( 29.103 eV) 205 318 2.000 -0.877 au O 1.00 1 S 13 ( -23.873 eV) 206 319 -- 0.901 au O 1.00 2 S 13 ( 24.508 eV) 207 320 -- 29.532 au O 1.00 3 S 13 ( 803.610 eV) 208 321 1.333 -0.333 au O 1.00 1 P:x 13 ( -9.062 eV) 209 322 -- 0.346 au O 1.00 2 P:x 13 ( 9.417 eV) 210 323 -- 3.817 au O 1.00 3 P:x 13 ( 103.866 eV) 211 324 1.333 -0.333 au O 1.00 1 P:y 13 ( -9.062 eV) 212 325 -- 0.346 au O 1.00 2 P:y 13 ( 9.417 eV) 213 326 -- 3.817 au O 1.00 3 P:y 13 ( 103.866 eV) 214 327 1.333 -0.333 au O 1.00 1 P:z 13 ( -9.062 eV) 215 328 -- 0.346 au O 1.00 2 P:z 13 ( 9.417 eV) 216 329 -- 3.817 au O 1.00 3 P:z 13 ( 103.866 eV) 217 330 -- 1.070 au O 1.00 1 D:z2 13 ( 29.103 eV) 218 331 -- 1.070 au O 1.00 1 D:x2-y2 13 ( 29.103 eV) 219 332 -- 1.070 au O 1.00 1 D:xy 13 ( 29.103 eV) 220 333 -- 1.070 au O 1.00 1 D:xz 13 ( 29.103 eV) 221 334 -- 1.070 au O 1.00 1 D:yz 13 ( 29.103 eV) 222 335 2.000 -0.877 au O 1.00 1 S 14 ( -23.873 eV) 223 336 -- 0.901 au O 1.00 2 S 14 ( 24.508 eV) 224 337 -- 29.532 au O 1.00 3 S 14 ( 803.610 eV) 225 338 1.333 -0.333 au O 1.00 1 P:x 14 ( -9.062 eV) 226 339 -- 0.346 au O 1.00 2 P:x 14 ( 9.417 eV) 227 340 -- 3.817 au O 1.00 3 P:x 14 ( 103.866 eV) 228 341 1.333 -0.333 au O 1.00 1 P:y 14 ( -9.062 eV) 229 342 -- 0.346 au O 1.00 2 P:y 14 ( 9.417 eV) 230 343 -- 3.817 au O 1.00 3 P:y 14 ( 103.866 eV) 231 344 1.333 -0.333 au O 1.00 1 P:z 14 ( -9.062 eV) 232 345 -- 0.346 au O 1.00 2 P:z 14 ( 9.417 eV) 233 346 -- 3.817 au O 1.00 3 P:z 14 ( 103.866 eV) 234 347 -- 1.070 au O 1.00 1 D:z2 14 ( 29.103 eV) 235 348 -- 1.070 au O 1.00 1 D:x2-y2 14 ( 29.103 eV) 236 349 -- 1.070 au O 1.00 1 D:xy 14 ( 29.103 eV) 237 350 -- 1.070 au O 1.00 1 D:xz 14 ( 29.103 eV) 238 351 -- 1.070 au O 1.00 1 D:yz 14 ( 29.103 eV) 239 352 2.000 -0.877 au O 1.00 1 S 15 ( -23.873 eV) 240 353 -- 0.901 au O 1.00 2 S 15 ( 24.508 eV) 241 354 -- 29.532 au O 1.00 3 S 15 ( 803.610 eV) 242 355 1.333 -0.333 au O 1.00 1 P:x 15 ( -9.062 eV) 243 356 -- 0.346 au O 1.00 2 P:x 15 ( 9.417 eV) 244 357 -- 3.817 au O 1.00 3 P:x 15 ( 103.866 eV) 245 358 1.333 -0.333 au O 1.00 1 P:y 15 ( -9.062 eV) 246 359 -- 0.346 au O 1.00 2 P:y 15 ( 9.417 eV) 247 360 -- 3.817 au O 1.00 3 P:y 15 ( 103.866 eV) 248 361 1.333 -0.333 au O 1.00 1 P:z 15 ( -9.062 eV) 249 362 -- 0.346 au O 1.00 2 P:z 15 ( 9.417 eV) 250 363 -- 3.817 au O 1.00 3 P:z 15 ( 103.866 eV) 251 364 -- 1.070 au O 1.00 1 D:z2 15 ( 29.103 eV) 252 365 -- 1.070 au O 1.00 1 D:x2-y2 15 ( 29.103 eV) 253 366 -- 1.070 au O 1.00 1 D:xy 15 ( 29.103 eV) 254 367 -- 1.070 au O 1.00 1 D:xz 15 ( 29.103 eV) 255 368 -- 1.070 au O 1.00 1 D:yz 15 ( 29.103 eV) 256 369 2.000 -0.732 au Br 1.00 1 S 16 ( -19.913 eV) 257 370 -- 0.247 au Br 1.00 2 S 16 ( 6.733 eV) 258 371 -- 2.936 au Br 1.00 3 S 16 ( 79.897 eV) 259 372 1.667 -0.284 au Br 1.00 1 P:x 16 ( -7.718 eV) 260 373 -- 0.141 au Br 1.00 2 P:x 16 ( 3.833 eV) 261 374 -- 1.302 au Br 1.00 3 P:x 16 ( 35.441 eV) 262 375 1.667 -0.284 au Br 1.00 1 P:y 16 ( -7.718 eV) 263 376 -- 0.141 au Br 1.00 2 P:y 16 ( 3.833 eV) 264 377 -- 1.302 au Br 1.00 3 P:y 16 ( 35.441 eV) 265 378 1.667 -0.284 au Br 1.00 1 P:z 16 ( -7.718 eV) 266 379 -- 0.141 au Br 1.00 2 P:z 16 ( 3.833 eV) 267 380 -- 1.302 au Br 1.00 3 P:z 16 ( 35.441 eV) 268 381 -- 0.311 au Br 1.00 1 D:z2 16 ( 8.463 eV) 269 382 -- 0.311 au Br 1.00 1 D:x2-y2 16 ( 8.463 eV) 270 383 -- 0.311 au Br 1.00 1 D:xy 16 ( 8.463 eV) 271 384 -- 0.311 au Br 1.00 1 D:xz 16 ( 8.463 eV) 272 385 -- 0.311 au Br 1.00 1 D:yz 16 ( 8.463 eV) 273 386 2.000 -0.732 au Br 1.00 1 S 17 ( -19.913 eV) 274 387 -- 0.247 au Br 1.00 2 S 17 ( 6.733 eV) 275 388 -- 2.936 au Br 1.00 3 S 17 ( 79.897 eV) 276 389 1.667 -0.284 au Br 1.00 1 P:x 17 ( -7.718 eV) 277 390 -- 0.141 au Br 1.00 2 P:x 17 ( 3.833 eV) 278 391 -- 1.302 au Br 1.00 3 P:x 17 ( 35.441 eV) 279 392 1.667 -0.284 au Br 1.00 1 P:y 17 ( -7.718 eV) 280 393 -- 0.141 au Br 1.00 2 P:y 17 ( 3.833 eV) 281 394 -- 1.302 au Br 1.00 3 P:y 17 ( 35.441 eV) 282 395 1.667 -0.284 au Br 1.00 1 P:z 17 ( -7.718 eV) 283 396 -- 0.141 au Br 1.00 2 P:z 17 ( 3.833 eV) 284 397 -- 1.302 au Br 1.00 3 P:z 17 ( 35.441 eV) 285 398 -- 0.311 au Br 1.00 1 D:z2 17 ( 8.463 eV) 286 399 -- 0.311 au Br 1.00 1 D:x2-y2 17 ( 8.463 eV) 287 400 -- 0.311 au Br 1.00 1 D:xy 17 ( 8.463 eV) 288 401 -- 0.311 au Br 1.00 1 D:xz 17 ( 8.463 eV) 289 402 -- 0.311 au Br 1.00 1 D:yz 17 ( 8.463 eV) 290 403 2.000 -0.732 au Br 1.00 1 S 18 ( -19.913 eV) 291 404 -- 0.247 au Br 1.00 2 S 18 ( 6.733 eV) 292 405 -- 2.936 au Br 1.00 3 S 18 ( 79.897 eV) 293 406 1.667 -0.284 au Br 1.00 1 P:x 18 ( -7.718 eV) 294 407 -- 0.141 au Br 1.00 2 P:x 18 ( 3.833 eV) 295 408 -- 1.302 au Br 1.00 3 P:x 18 ( 35.441 eV) 296 409 1.667 -0.284 au Br 1.00 1 P:y 18 ( -7.718 eV) 297 410 -- 0.141 au Br 1.00 2 P:y 18 ( 3.833 eV) 298 411 -- 1.302 au Br 1.00 3 P:y 18 ( 35.441 eV) 299 412 1.667 -0.284 au Br 1.00 1 P:z 18 ( -7.718 eV) 300 413 -- 0.141 au Br 1.00 2 P:z 18 ( 3.833 eV) 301 414 -- 1.302 au Br 1.00 3 P:z 18 ( 35.441 eV) 302 415 -- 0.311 au Br 1.00 1 D:z2 18 ( 8.463 eV) 303 416 -- 0.311 au Br 1.00 1 D:x2-y2 18 ( 8.463 eV) 304 417 -- 0.311 au Br 1.00 1 D:xy 18 ( 8.463 eV) 305 418 -- 0.311 au Br 1.00 1 D:xz 18 ( 8.463 eV) 306 419 -- 0.311 au Br 1.00 1 D:yz 18 ( 8.463 eV) 307 420 2.000 -0.732 au Br 1.00 1 S 19 ( -19.913 eV) 308 421 -- 0.247 au Br 1.00 2 S 19 ( 6.733 eV) 309 422 -- 2.936 au Br 1.00 3 S 19 ( 79.897 eV) 310 423 1.667 -0.284 au Br 1.00 1 P:x 19 ( -7.718 eV) 311 424 -- 0.141 au Br 1.00 2 P:x 19 ( 3.833 eV) 312 425 -- 1.302 au Br 1.00 3 P:x 19 ( 35.441 eV) 313 426 1.667 -0.284 au Br 1.00 1 P:y 19 ( -7.718 eV) 314 427 -- 0.141 au Br 1.00 2 P:y 19 ( 3.833 eV) 315 428 -- 1.302 au Br 1.00 3 P:y 19 ( 35.441 eV) 316 429 1.667 -0.284 au Br 1.00 1 P:z 19 ( -7.718 eV) 317 430 -- 0.141 au Br 1.00 2 P:z 19 ( 3.833 eV) 318 431 -- 1.302 au Br 1.00 3 P:z 19 ( 35.441 eV) 319 432 -- 0.311 au Br 1.00 1 D:z2 19 ( 8.463 eV) 320 433 -- 0.311 au Br 1.00 1 D:x2-y2 19 ( 8.463 eV) 321 434 -- 0.311 au Br 1.00 1 D:xy 19 ( 8.463 eV) 322 435 -- 0.311 au Br 1.00 1 D:xz 19 ( 8.463 eV) 323 436 -- 0.311 au Br 1.00 1 D:yz 19 ( 8.463 eV) 324 437 1.000 -0.156 au Ru 1.00 1 S 20 ( -4.246 eV) 325 438 -- 0.036 au Ru 1.00 2 S 20 ( 0.970 eV) 326 439 -- 0.464 au Ru 1.00 3 S 20 ( 12.637 eV) 327 440 -- -0.002 au Ru 1.00 1 P:x 20 ( -0.064 eV) 328 441 -- -0.002 au Ru 1.00 1 P:y 20 ( -0.064 eV) 329 442 -- -0.002 au Ru 1.00 1 P:z 20 ( -0.064 eV) 330 443 1.400 -0.186 au Ru 1.00 1 D:z2 20 ( -5.054 eV) 331 444 -- 0.192 au Ru 1.00 2 D:z2 20 ( 5.217 eV) 332 445 -- 1.499 au Ru 1.00 3 D:z2 20 ( 40.797 eV) 333 446 1.400 -0.186 au Ru 1.00 1 D:x2-y2 20 ( -5.054 eV) 334 447 -- 0.192 au Ru 1.00 2 D:x2-y2 20 ( 5.217 eV) 335 448 -- 1.499 au Ru 1.00 3 D:x2-y2 20 ( 40.797 eV) 336 449 1.400 -0.186 au Ru 1.00 1 D:xy 20 ( -5.054 eV) 337 450 -- 0.192 au Ru 1.00 2 D:xy 20 ( 5.217 eV) 338 451 -- 1.499 au Ru 1.00 3 D:xy 20 ( 40.797 eV) 339 452 1.400 -0.186 au Ru 1.00 1 D:xz 20 ( -5.054 eV) 340 453 -- 0.192 au Ru 1.00 2 D:xz 20 ( 5.217 eV) 341 454 -- 1.499 au Ru 1.00 3 D:xz 20 ( 40.797 eV) 342 455 1.400 -0.186 au Ru 1.00 1 D:yz 20 ( -5.054 eV) 343 456 -- 0.192 au Ru 1.00 2 D:yz 20 ( 5.217 eV) 344 457 -- 1.499 au Ru 1.00 3 D:yz 20 ( 40.797 eV) 345 458 1.000 -0.156 au Ru 1.00 1 S 21 ( -4.246 eV) 346 459 -- 0.036 au Ru 1.00 2 S 21 ( 0.970 eV) 347 460 -- 0.464 au Ru 1.00 3 S 21 ( 12.637 eV) 348 461 -- -0.002 au Ru 1.00 1 P:x 21 ( -0.064 eV) 349 462 -- -0.002 au Ru 1.00 1 P:y 21 ( -0.064 eV) 350 463 -- -0.002 au Ru 1.00 1 P:z 21 ( -0.064 eV) 351 464 1.400 -0.186 au Ru 1.00 1 D:z2 21 ( -5.054 eV) 352 465 -- 0.192 au Ru 1.00 2 D:z2 21 ( 5.217 eV) 353 466 -- 1.499 au Ru 1.00 3 D:z2 21 ( 40.797 eV) 354 467 1.400 -0.186 au Ru 1.00 1 D:x2-y2 21 ( -5.054 eV) 355 468 -- 0.192 au Ru 1.00 2 D:x2-y2 21 ( 5.217 eV) 356 469 -- 1.499 au Ru 1.00 3 D:x2-y2 21 ( 40.797 eV) 357 470 1.400 -0.186 au Ru 1.00 1 D:xy 21 ( -5.054 eV) 358 471 -- 0.192 au Ru 1.00 2 D:xy 21 ( 5.217 eV) 359 472 -- 1.499 au Ru 1.00 3 D:xy 21 ( 40.797 eV) 360 473 1.400 -0.186 au Ru 1.00 1 D:xz 21 ( -5.054 eV) 361 474 -- 0.192 au Ru 1.00 2 D:xz 21 ( 5.217 eV) 362 475 -- 1.499 au Ru 1.00 3 D:xz 21 ( 40.797 eV) 363 476 1.400 -0.186 au Ru 1.00 1 D:yz 21 ( -5.054 eV) 364 477 -- 0.192 au Ru 1.00 2 D:yz 21 ( 5.217 eV) 365 478 -- 1.499 au Ru 1.00 3 D:yz 21 ( 40.797 eV) 366 479 1.000 -0.240 au H 1.00 1 S 22 ( -6.532 eV) 367 480 -- 0.088 au H 1.00 2 S 22 ( 2.395 eV) 368 481 -- 1.502 au H 1.00 3 S 22 ( 40.869 eV) 369 482 -- 0.406 au H 1.00 1 P:x 22 ( 11.052 eV) 370 483 -- 0.406 au H 1.00 1 P:y 22 ( 11.052 eV) 371 484 -- 0.406 au H 1.00 1 P:z 22 ( 11.052 eV) 372 485 1.000 -0.240 au H 1.00 1 S 23 ( -6.532 eV) 373 486 -- 0.088 au H 1.00 2 S 23 ( 2.395 eV) 374 487 -- 1.502 au H 1.00 3 S 23 ( 40.869 eV) 375 488 -- 0.406 au H 1.00 1 P:x 23 ( 11.052 eV) 376 489 -- 0.406 au H 1.00 1 P:y 23 ( 11.052 eV) 377 490 -- 0.406 au H 1.00 1 P:z 23 ( 11.052 eV) 378 491 1.000 -0.240 au H 1.00 1 S 24 ( -6.532 eV) 379 492 -- 0.088 au H 1.00 2 S 24 ( 2.395 eV) 380 493 -- 1.502 au H 1.00 3 S 24 ( 40.869 eV) 381 494 -- 0.406 au H 1.00 1 P:x 24 ( 11.052 eV) 382 495 -- 0.406 au H 1.00 1 P:y 24 ( 11.052 eV) 383 496 -- 0.406 au H 1.00 1 P:z 24 ( 11.052 eV) 384 497 1.000 -0.240 au H 1.00 1 S 25 ( -6.532 eV) 385 498 -- 0.088 au H 1.00 2 S 25 ( 2.395 eV) 386 499 -- 1.502 au H 1.00 3 S 25 ( 40.869 eV) 387 500 -- 0.406 au H 1.00 1 P:x 25 ( 11.052 eV) 388 501 -- 0.406 au H 1.00 1 P:y 25 ( 11.052 eV) 389 502 -- 0.406 au H 1.00 1 P:z 25 ( 11.052 eV) 390 503 1.000 -0.240 au H 1.00 1 S 26 ( -6.532 eV) 391 504 -- 0.088 au H 1.00 2 S 26 ( 2.395 eV) 392 505 -- 1.502 au H 1.00 3 S 26 ( 40.869 eV) 393 506 -- 0.406 au H 1.00 1 P:x 26 ( 11.052 eV) 394 507 -- 0.406 au H 1.00 1 P:y 26 ( 11.052 eV) 395 508 -- 0.406 au H 1.00 1 P:z 26 ( 11.052 eV) 396 509 1.000 -0.240 au H 1.00 1 S 27 ( -6.532 eV) 397 510 -- 0.088 au H 1.00 2 S 27 ( 2.395 eV) 398 511 -- 1.502 au H 1.00 3 S 27 ( 40.869 eV) 399 512 -- 0.406 au H 1.00 1 P:x 27 ( 11.052 eV) 400 513 -- 0.406 au H 1.00 1 P:y 27 ( 11.052 eV) 401 514 -- 0.406 au H 1.00 1 P:z 27 ( 11.052 eV) 402 515 1.000 -0.240 au H 1.00 1 S 28 ( -6.532 eV) 403 516 -- 0.088 au H 1.00 2 S 28 ( 2.395 eV) 404 517 -- 1.502 au H 1.00 3 S 28 ( 40.869 eV) 405 518 -- 0.406 au H 1.00 1 P:x 28 ( 11.052 eV) 406 519 -- 0.406 au H 1.00 1 P:y 28 ( 11.052 eV) 407 520 -- 0.406 au H 1.00 1 P:z 28 ( 11.052 eV) 408 521 1.000 -0.240 au H 1.00 1 S 29 ( -6.532 eV) 409 522 -- 0.088 au H 1.00 2 S 29 ( 2.395 eV) 410 523 -- 1.502 au H 1.00 3 S 29 ( 40.869 eV) 411 524 -- 0.406 au H 1.00 1 P:x 29 ( 11.052 eV) 412 525 -- 0.406 au H 1.00 1 P:y 29 ( 11.052 eV) 413 526 -- 0.406 au H 1.00 1 P:z 29 ( 11.052 eV) ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (C) ============== Valence Basis Sets: 8 ----------------------- 1 S 5.400000 2 S 1.280000 2 S 2.100000 2 S 4.600000 2 P 0.820000 2 P 1.480000 2 P 2.940000 3 D 2.200000 Frozen Core Shells ------------------ S: 1 Atom Type 2 (O) ============== Valence Basis Sets: 8 ----------------------- 1 S 7.360000 2 S 1.720000 2 S 2.880000 2 S 7.580000 2 P 1.120000 2 P 2.080000 2 P 4.080000 3 D 2.000000 Frozen Core Shells ------------------ S: 1 Atom Type 3 (Br) ============== Valence Basis Sets: 13 ----------------------- 1 S 22.500000 2 S 14.300000 3 S 6.750000 2 P 16.150000 3 P 6.650000 3 D 5.340000 4 S 1.800000 4 S 2.800000 4 S 4.250000 4 P 1.200000 4 P 1.950000 4 P 3.200000 4 D 1.800000 Frozen Core Shells ------------------ S: 3 P: 2 D: 1 Atom Type 4 (Ru) ============== Valence Basis Sets: 15 ----------------------- 1 S 30.700000 2 S 18.750000 3 S 8.800000 4 S 5.350000 2 P 19.650000 3 P 9.200000 4 P 3.900000 3 D 10.700000 5 S 2.300000 5 S 1.400000 5 S 0.890000 4 D 4.000000 4 D 2.150000 4 D 1.140000 5 P 1.400000 Frozen Core Shells ------------------ S: 4 P: 3 D: 1 Atom Type 5 (H) ============== Valence Basis Sets: 4 ----------------------- 1 S 0.690000 1 S 0.920000 1 S 1.580000 2 P 1.250000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== C 1 2 3 4 5 6 7 8 9 --------------------------------------------------------------------------- Core 0 0 0 0 5.400 1 20 39 58 77 96 115 134 153 0 0 0 1 1.280 2 21 40 59 78 97 116 135 154 0 0 0 1 2.100 3 22 41 60 79 98 117 136 155 0 0 0 1 4.600 4 23 42 61 80 99 118 137 156 1 0 0 0 0.820 5 24 43 62 81 100 119 138 157 0 1 0 0 0.820 6 25 44 63 82 101 120 139 158 0 0 1 0 0.820 7 26 45 64 83 102 121 140 159 1 0 0 0 1.480 8 27 46 65 84 103 122 141 160 0 1 0 0 1.480 9 28 47 66 85 104 123 142 161 0 0 1 0 1.480 10 29 48 67 86 105 124 143 162 1 0 0 0 2.940 11 30 49 68 87 106 125 144 163 0 1 0 0 2.940 12 31 50 69 88 107 126 145 164 0 0 1 0 2.940 13 32 51 70 89 108 127 146 165 2 0 0 0 2.200 14 33 52 71 90 109 128 147 166 1 1 0 0 2.200 15 34 53 72 91 110 129 148 167 1 0 1 0 2.200 16 35 54 73 92 111 130 149 168 0 2 0 0 2.200 17 36 55 74 93 112 131 150 169 0 1 1 0 2.200 18 37 56 75 94 113 132 151 170 0 0 2 0 2.200 19 38 57 76 95 114 133 152 171 O 10 11 12 13 14 15 --------------------------------------------------------------------------- Core 0 0 0 0 7.360 172 191 210 229 248 267 0 0 0 1 1.720 173 192 211 230 249 268 0 0 0 1 2.880 174 193 212 231 250 269 0 0 0 1 7.580 175 194 213 232 251 270 1 0 0 0 1.120 176 195 214 233 252 271 0 1 0 0 1.120 177 196 215 234 253 272 0 0 1 0 1.120 178 197 216 235 254 273 1 0 0 0 2.080 179 198 217 236 255 274 0 1 0 0 2.080 180 199 218 237 256 275 0 0 1 0 2.080 181 200 219 238 257 276 1 0 0 0 4.080 182 201 220 239 258 277 0 1 0 0 4.080 183 202 221 240 259 278 0 0 1 0 4.080 184 203 222 241 260 279 2 0 0 0 2.000 185 204 223 242 261 280 1 1 0 0 2.000 186 205 224 243 262 281 1 0 1 0 2.000 187 206 225 244 263 282 0 2 0 0 2.000 188 207 226 245 264 283 0 1 1 0 2.000 189 208 227 246 265 284 0 0 2 0 2.000 190 209 228 247 266 285 Br 16 17 18 19 --------------------------------------------------------------------------- Core 0 0 0 0 22.500 286 319 352 385 Core 0 0 0 1 14.300 287 320 353 386 Core 0 0 0 2 6.750 288 321 354 387 Core 1 0 0 0 16.150 289 322 355 388 Core 0 1 0 0 16.150 290 323 356 389 Core 0 0 1 0 16.150 291 324 357 390 Core 1 0 0 1 6.650 292 325 358 391 Core 0 1 0 1 6.650 293 326 359 392 Core 0 0 1 1 6.650 294 327 360 393 Core 2 0 0 0 5.340 295 328 361 394 Core 1 1 0 0 5.340 296 329 362 395 Core 1 0 1 0 5.340 297 330 363 396 Core 0 2 0 0 5.340 298 331 364 397 Core 0 1 1 0 5.340 299 332 365 398 Core 0 0 2 0 5.340 300 333 366 399 0 0 0 3 1.800 301 334 367 400 0 0 0 3 2.800 302 335 368 401 0 0 0 3 4.250 303 336 369 402 1 0 0 2 1.200 304 337 370 403 0 1 0 2 1.200 305 338 371 404 0 0 1 2 1.200 306 339 372 405 1 0 0 2 1.950 307 340 373 406 0 1 0 2 1.950 308 341 374 407 0 0 1 2 1.950 309 342 375 408 1 0 0 2 3.200 310 343 376 409 0 1 0 2 3.200 311 344 377 410 0 0 1 2 3.200 312 345 378 411 2 0 0 1 1.800 313 346 379 412 1 1 0 1 1.800 314 347 380 413 1 0 1 1 1.800 315 348 381 414 0 2 0 1 1.800 316 349 382 415 0 1 1 1 1.800 317 350 383 416 0 0 2 1 1.800 318 351 384 417 Ru 20 21 --------------------------------------------------------------------------- Core 0 0 0 0 30.700 418 461 Core 0 0 0 1 18.750 419 462 Core 0 0 0 2 8.800 420 463 Core 0 0 0 3 5.350 421 464 Core 1 0 0 0 19.650 422 465 Core 0 1 0 0 19.650 423 466 Core 0 0 1 0 19.650 424 467 Core 1 0 0 1 9.200 425 468 Core 0 1 0 1 9.200 426 469 Core 0 0 1 1 9.200 427 470 Core 1 0 0 2 3.900 428 471 Core 0 1 0 2 3.900 429 472 Core 0 0 1 2 3.900 430 473 Core 2 0 0 0 10.700 431 474 Core 1 1 0 0 10.700 432 475 Core 1 0 1 0 10.700 433 476 Core 0 2 0 0 10.700 434 477 Core 0 1 1 0 10.700 435 478 Core 0 0 2 0 10.700 436 479 0 0 0 4 2.300 437 480 0 0 0 4 1.400 438 481 0 0 0 4 0.890 439 482 2 0 0 1 4.000 440 483 1 1 0 1 4.000 441 484 1 0 1 1 4.000 442 485 0 2 0 1 4.000 443 486 0 1 1 1 4.000 444 487 0 0 2 1 4.000 445 488 2 0 0 1 2.150 446 489 1 1 0 1 2.150 447 490 1 0 1 1 2.150 448 491 0 2 0 1 2.150 449 492 0 1 1 1 2.150 450 493 0 0 2 1 2.150 451 494 2 0 0 1 1.140 452 495 1 1 0 1 1.140 453 496 1 0 1 1 1.140 454 497 0 2 0 1 1.140 455 498 0 1 1 1 1.140 456 499 0 0 2 1 1.140 457 500 1 0 0 3 1.400 458 501 0 1 0 3 1.400 459 502 0 0 1 3 1.400 460 503 H 22 23 24 25 26 27 28 29 --------------------------------------------------------------------------- 0 0 0 0 0.690 504 510 516 522 528 534 540 546 0 0 0 0 0.920 505 511 517 523 529 535 541 547 0 0 0 0 1.580 506 512 518 524 530 536 542 548 1 0 0 0 1.250 507 513 519 525 531 537 543 549 0 1 0 0 1.250 508 514 520 526 532 538 544 550 0 0 1 0 1.250 509 515 521 527 533 539 545 551 Total number of charge fitting functions (nprimf) 2758 Total number of Cartesian basis functions (naos) 551 Total number of Cartesian core functions (ncos) 113 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Nr of parallel processes: 16 Maximum vector length in NumInt loops: 128 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 300 Convergence criterion: 0.0000010000 secondary criterion: 0.0010000000 Mix parameter (when DIIS does not apply): 0.2000000000 Mixed ADIIS+SDIIS will be used Max number of expansion vectors: 10 Pure ADIIS when Max([F,P]) is above 0.1000000000 Pure SDIIS when Max([F,P]) is below 0.0010000000 Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 6.0000000000 ------- Initial precision: 6.0000000000 Min. precision (optimization): 6.0000000000 Neglect Functions: Basis functions: 0.1000000000E-07 ------------------ Fit functions: 0.1000000000E-07 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-09 Overlap cut-off criterion AO matrix elements: 0.1000000000E-07 Cut-offs for Coulomb potential and fitted density:0.1000000000E-09 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-09 Progressive Convergence parameter: 0.000000000 Number of elements of the density matrix on this node (used, total): 9537 152076 =========================================== Numerical Integration : Fuzzy Cells (Becke) =========================================== Becke grid quality: GOOD Lebedev angular grid order: min: 11 max: 31 Nr. of radial points: min: 54 max: 83 Total nr. of points: 382174 Nr. of blocks: 2986 Block length: 128 Nr. of dummy points: 34 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 213.99998678213572 Relative Error: -6.177E-08 ======================== Density Fitting (zlmFit) ======================== ZlmFit Fit Quality: GOOD Max L-expansion: min: 7 max: 8 Nr. of radial interpolation points: min: 72 max: 138 ===== S C F *** ScaSCF *** ===== Initial density matrix is taken from previous geometry CYCLE 1 *********************************************************** ** : orbital data taken from :/tmp/amstmp_ams_kid0.1893406173/GOStep2.rkf *********************************************************** SCF Error: norm([F,P])= 0.000000807528, max([F,P])= 0.000000120709 orbitals (Q,E): --------------- A :53...72 ( 2.00 -0.2703) ( 2.00 -0.2678) ( 2.00 -0.2625) ( 2.00 -0.2616) ( 2.00 -0.2606) ( 2.00 -0.2519) ( 2.00 -0.2386) ( 2.00 -0.2364) ( 2.00 -0.2190) ( 2.00 -0.2174) ( 0.00 -0.1490) ( 0.00 -0.1339) ( 0.00 -0.1279) ( 0.00 -0.1160) ( 0.00 -0.1107) ( 0.00 -0.0904) ( 0.00 -0.0853) ( 0.00 -0.0834) ( 0.00 -0.0792) ( 0.00 -0.0782) CYCLE 2 SDIIS (wt 0.000): 0.7471 0.2529 A-DIIS (wt 1.000): 0.8392 0.1608 DIIS coefficients: 0.8392 0.1608 SCF Error: norm([F,P])= 0.000002332920, max([F,P])= 0.000000394609 orbitals (Q,E): --------------- A :53...63 ( 2.00 -0.2703) ( 2.00 -0.2678) ( 2.00 -0.2625) ( 2.00 -0.2616) ( 2.00 -0.2606) ( 2.00 -0.2519) ( 2.00 -0.2386) ( 2.00 -0.2364) ( 2.00 -0.2190) ( 2.00 -0.2174) ( 0.00 -0.1490) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Using FIT density in Focky SDIIS (wt 0.000): 0.5966 0.1044 0.2989 A-DIIS (wt 1.000): 0.5886 0.0000 0.4114 DIIS coefficients: 0.5886 0.0000 0.4114 SCF Error: norm([F,P])= 0.000000846974, max([F,P])= 0.000000109337 Scaled ZORA Orbital Energies, per Irrep and Spin: ================================================= Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A 53 2.000 -0.27025294398854E+00 -7.354 4.70E-07 54 2.000 -0.26776711091683E+00 -7.286 7.47E-07 55 2.000 -0.26250260933102E+00 -7.143 2.40E-07 56 2.000 -0.26155146877022E+00 -7.117 2.60E-07 57 2.000 -0.26062406350385E+00 -7.092 2.29E-07 58 2.000 -0.25188988842720E+00 -6.854 8.64E-07 59 2.000 -0.23863447026673E+00 -6.494 -1.29E-07 60 2.000 -0.23642202397089E+00 -6.433 2.19E-07 61 2.000 -0.21903209201094E+00 -5.960 3.80E-07 62 2.000 -0.21737703527632E+00 -5.915 3.87E-07 63 0.000 -0.14899840834089E+00 -4.054 64 0.000 -0.13394407012208E+00 -3.645 65 0.000 -0.12785461958393E+00 -3.479 66 0.000 -0.11604533474070E+00 -3.158 67 0.000 -0.11065934464362E+00 -3.011 68 0.000 -0.90399244142202E-01 -2.460 69 0.000 -0.85309847487909E-01 -2.321 70 0.000 -0.83376380645692E-01 -2.269 71 0.000 -0.79188451939014E-01 -2.155 72 0.000 -0.78162653795576E-01 -2.127 HOMO : 62 A -0.21737703527632E+00 LUMO : 63 A -0.14899840834089E+00 Scaled ZORA Orbital Energies of the Core Orbitals: ================================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- C 1S 1 -0.10078703935561E+02 -274.255 2 -0.10085202686326E+02 -274.432 9 -0.10083545459831E+02 -274.387 14 -0.10086305611315E+02 -274.462 15 -0.10079266470641E+02 -274.271 17 -0.99370373424137E+01 -270.401 21 -0.10083684852205E+02 -274.391 22 -0.99381589524758E+01 -270.431 28 -0.99699817793528E+01 -271.297 O 1S 3 -0.18925014667641E+02 -514.976 8 -0.18923600372984E+02 -514.937 12 -0.18927606384038E+02 -515.046 13 -0.18908343632239E+02 -514.522 16 -0.18909168276489E+02 -514.545 27 -0.18924959516615E+02 -514.974 Br 1S 4 -0.48889218088628E+03 -13303.433 7 -0.48887363553737E+03 -13302.928 10 -0.48892473917311E+03 -13304.319 11 -0.48890386321816E+03 -13303.751 2S 4 -0.63532116525923E+02 -1728.797 7 -0.63513444746547E+02 -1728.289 10 -0.63564787806792E+02 -1729.686 11 -0.63544505259791E+02 -1729.134 3S 4 -0.86513472405848E+01 -235.415 7 -0.86325011169196E+01 -234.902 10 -0.86842712526637E+01 -236.311 11 -0.86649786829361E+01 -235.786 2P 4 -0.56063947844414E+02 -1525.578 7 -0.56045295170054E+02 -1525.070 10 -0.56096601843120E+02 -1526.466 11 -0.56076225970663E+02 -1525.912 3P 4 -0.63070831302865E+01 -171.624 7 -0.62882323875563E+01 -171.112 10 -0.63400141356797E+01 -172.521 11 -0.63207410347638E+01 -171.996 3D 4 -0.23898921288103E+01 -65.032 7 -0.23710179374566E+01 -64.519 10 -0.24228477658907E+01 -65.929 11 -0.24036226198858E+01 -65.406 Ru 1S 5 -0.80593075859083E+03 -21930.492 6 -0.80591746143565E+03 -21930.130 2S 5 -0.11592759636861E+03 -3154.550 6 -0.11591453947730E+03 -3154.195 3S 5 -0.20468903783921E+02 -556.987 6 -0.20456449793122E+02 -556.648 4S 5 -0.28950364529656E+01 -78.778 6 -0.28840854186410E+01 -78.480 2P 5 -0.10382079790843E+03 -2825.108 6 -0.10380770394272E+03 -2824.751 3P 5 -0.16520898026980E+02 -449.557 6 -0.16508446533725E+02 -449.218 4P 5 -0.17984897365859E+01 -48.939 6 -0.17879367406453E+01 -48.652 3D 5 -0.10136630764202E+02 -275.832 6 -0.10124136546572E+02 -275.492 Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000000008548 Orthogonalized Fragments: 0.00010137881307 SCF: 0.00016668431617 ========================== Electron Density at Nuclei ========================== The electron density is calculated at points on a small sphere around the center of a nucleus. The printed electron density is the average electron density on these points. The radius of the sphere is the printed approximate finite nuclear radius. Note: ZORA-4 density is used, which includes small component density Atom Nuclear Radius (Angstrom) Electron Density (a.u.) ---- ------------------------- ----------------------- 1) C 0.0000320678 127.27906 2) C 0.0000320678 127.39698 3) O 0.0000345546 316.15681 4) Br 0.0000536685 43451.28129 5) Ru 0.0000577858 107103.01763 6) Ru 0.0000577858 107103.55388 7) Br 0.0000536685 43451.34564 8) O 0.0000345546 316.16883 9) C 0.0000320678 127.39500 10) Br 0.0000536685 43451.26525 11) Br 0.0000536685 43451.01022 12) O 0.0000345546 316.14481 13) O 0.0000345546 316.09498 14) C 0.0000320678 127.38732 15) C 0.0000320678 127.24876 16) O 0.0000345546 316.11728 17) C 0.0000320678 126.33203 18) H 0.0000181514 0.50921 19) H 0.0000181514 0.51522 20) H 0.0000181514 0.51665 21) C 0.0000320678 127.39738 22) C 0.0000320678 126.33219 23) H 0.0000181514 0.51639 24) H 0.0000181514 0.39231 25) H 0.0000181514 0.50736 26) H 0.0000181514 0.51636 27) O 0.0000345546 316.16402 28) C 0.0000320678 126.42212 29) H 0.0000181514 0.52407 ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 C 0.2849 1.4717 2.1498 0.0937 0.0000 2 C 0.3598 1.5023 2.0522 0.0857 0.0000 3 O -0.3106 1.8744 4.3762 0.0600 0.0000 4 Br -0.2776 2.0184 5.2225 0.0367 0.0000 5 Ru 0.5187 0.5502 0.0779 6.8532 0.0000 6 Ru 0.6838 0.5950 -0.1433 6.8645 0.0000 7 Br -0.3321 2.0249 5.2751 0.0322 0.0000 8 O -0.3017 1.8767 4.3647 0.0603 0.0000 9 C 0.3280 1.5207 2.0656 0.0858 0.0000 10 Br -0.2799 2.0252 5.1949 0.0599 0.0000 11 Br -0.1195 1.9601 5.1360 0.0234 0.0000 12 O -0.3199 1.8751 4.3854 0.0594 0.0000 13 O -0.3568 1.8782 4.4192 0.0595 0.0000 14 C 0.2924 1.5324 2.0890 0.0863 0.0000 15 C 0.2185 1.4825 2.2027 0.0963 0.0000 16 O -0.3368 1.8761 4.4009 0.0598 0.0000 17 C 0.5199 0.9434 2.4889 0.0478 0.0000 18 H -0.1808 1.1019 0.0789 0.0000 0.0000 19 H -0.1274 1.0470 0.0804 0.0000 0.0000 20 H -0.1720 1.0935 0.0785 0.0000 0.0000 21 C 0.2464 1.5596 2.1080 0.0860 0.0000 22 C 0.5305 0.9416 2.4801 0.0477 0.0000 23 H -0.1277 1.0460 0.0817 0.0000 0.0000 24 H 0.0700 0.7906 0.1394 0.0000 0.0000 25 H -0.1855 1.1058 0.0797 0.0000 0.0000 26 H -0.1744 1.0946 0.0798 0.0000 0.0000 27 O -0.3036 1.8777 4.3660 0.0599 0.0000 28 C -0.0525 1.2838 2.7019 0.0668 0.0000 29 H -0.0941 1.0298 0.0643 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 C 0.0006 0.6811 0.8200 -0.0301 -0.0393 -0.0610 -0.0290 0.6202 0.5883 0.5638 0.2422 0.1390 0.1257 0.0481 0.0291 0.0321 -0.0062 0.0047 -0.0141 2 C 0.0006 0.6889 0.8438 -0.0310 -0.0512 -0.0733 -0.0391 0.5492 0.5656 0.5959 0.1347 0.1463 0.2241 -0.0033 0.0083 0.0211 0.0021 0.0200 0.0375 9 C 0.0006 0.7142 0.8362 -0.0304 -0.0545 -0.0683 -0.0324 0.5420 0.5601 0.6131 0.1220 0.1356 0.2479 -0.0113 0.0054 0.0272 -0.0026 0.0245 0.0427 14 C 0.0006 0.7265 0.8355 -0.0303 -0.0564 -0.0585 -0.0205 0.5522 0.5617 0.6064 0.1341 0.1263 0.2437 -0.0030 0.0054 0.0246 -0.0109 0.0276 0.0426 15 C 0.0006 0.7002 0.8111 -0.0295 -0.0513 -0.0395 -0.0104 0.6265 0.6036 0.5676 0.2242 0.1497 0.1322 0.0443 0.0248 0.0263 -0.0001 0.0083 -0.0072 17 C 0.0006 0.1292 0.8496 -0.0361 -0.2033 -0.2281 -0.1537 0.8624 0.8423 0.8166 0.1882 0.1812 0.1834 0.0033 0.0048 0.0152 0.0081 0.0097 0.0067 21 C 0.0006 0.7606 0.8278 -0.0295 -0.0344 -0.0484 -0.0274 0.5437 0.5550 0.6142 0.1285 0.1207 0.2560 -0.0045 0.0036 0.0266 -0.0139 0.0307 0.0434 22 C 0.0006 0.1278 0.8493 -0.0361 -0.1824 -0.2093 -0.2061 0.8203 0.8655 0.8394 0.1836 0.1853 0.1839 0.0097 0.0068 0.0115 0.0034 0.0112 0.0052 28 C 0.0006 0.5396 0.7719 -0.0284 -0.0669 0.1344 -0.0807 0.7923 0.6252 0.7769 0.1842 0.1570 0.1796 0.0104 0.0107 0.0189 0.0030 0.0140 0.0098 3 O 0.0005 0.8939 0.9971 -0.0170 0.3284 0.3200 0.2373 0.8685 0.8761 0.9156 0.2692 0.2725 0.2886 -0.0012 0.0057 0.0147 0.0023 0.0143 0.0241 8 O 0.0005 0.8964 0.9968 -0.0170 0.3368 0.3269 0.2095 0.8627 0.8724 0.9266 0.2656 0.2703 0.2938 -0.0058 0.0030 0.0189 -0.0014 0.0178 0.0277 12 O 0.0005 0.8964 0.9953 -0.0170 0.3330 0.3495 0.2180 0.8652 0.8655 0.9228 0.2687 0.2698 0.2928 -0.0010 0.0032 0.0171 -0.0054 0.0181 0.0273 13 O 0.0005 0.9038 0.9907 -0.0168 0.2404 0.3484 0.3520 0.9084 0.8756 0.8614 0.2858 0.2772 0.2700 0.0258 0.0157 0.0161 0.0006 0.0044 -0.0031 16 O 0.0005 0.8988 0.9937 -0.0169 0.2173 0.3451 0.3538 0.9190 0.8720 0.8622 0.2896 0.2732 0.2688 0.0291 0.0181 0.0190 -0.0024 0.0024 -0.0064 27 O 0.0005 0.8988 0.9954 -0.0170 0.3314 0.3504 0.1980 0.8639 0.8619 0.9297 0.2676 0.2680 0.2951 -0.0029 0.0019 0.0191 -0.0070 0.0204 0.0285 4 Br -0.0038 0.0017 0.0161 0.0023 0.0024 0.0027 0.0202 0.0212 0.0237 -0.0004 0.0001 0.0000 0.0001 0.0000 0.0004 0.4772 1.1407 0.3864 0.1887 0.1804 0.2733 0.8742 0.9155 1.0044 0.5317 0.5565 0.6255 0.0191 0.0094 0.0078 0.0064 0.0059 -0.0120 7 Br -0.0038 0.0017 0.0161 0.0026 0.0021 0.0025 0.0234 0.0189 0.0225 0.0004 0.0001 0.0000 -0.0005 0.0001 0.0002 0.4811 1.1418 0.3879 0.2856 0.1831 0.2699 0.9798 0.8192 0.9486 0.6212 0.4990 0.5966 -0.0095 0.0076 0.0031 0.0240 0.0079 -0.0011 10 Br -0.0037 0.0017 0.0161 0.0024 0.0023 0.0026 0.0217 0.0206 0.0228 0.0000 0.0001 0.0001 -0.0002 0.0001 0.0003 0.4867 1.1372 0.3873 0.2089 0.1635 0.2257 0.9442 0.8907 0.9794 0.5701 0.5404 0.5995 0.0057 0.0145 0.0110 0.0186 0.0125 -0.0029 11 Br -0.0037 0.0017 0.0161 0.0025 0.0025 0.0023 0.0226 0.0222 0.0210 0.0001 0.0001 0.0001 0.0000 0.0002 -0.0002 0.4192 1.1495 0.3773 0.2261 0.2241 0.1819 0.9379 0.9076 0.8446 0.5976 0.5867 0.5562 -0.0015 0.0048 0.0069 -0.0004 0.0080 0.0053 5 Ru -0.0003 0.0002 -0.0022 0.0383 0.0000 0.0000 0.0000 0.0004 0.0003 0.0005 0.0050 0.0040 0.0058 0.0172 0.0401 0.0383 0.0235 0.0305 0.0214 0.2759 0.2667 -0.0284 0.2845 0.6467 0.6205 0.3793 0.4975 0.3483 0.4132 0.7792 0.7735 0.4725 0.6678 0.4676 -0.0083 0.0907 0.1099 0.0642 0.0469 0.0281 0.0071 0.1178 -0.0629 6 Ru -0.0003 0.0002 -0.0023 0.0404 0.0000 0.0000 0.0000 0.0004 0.0002 0.0005 0.0043 0.0033 0.0062 0.0212 0.0376 0.0326 0.0218 0.0394 0.0185 0.2800 0.3120 -0.0350 0.3430 0.6091 0.5322 0.3634 0.6373 0.2986 0.4459 0.7529 0.7110 0.4844 0.7762 0.4250 0.0179 0.0637 0.0602 0.0490 0.1262 -0.0028 -0.0519 0.0820 -0.1883 18 H 0.2989 0.4503 0.3527 0.0235 0.0319 0.0235 19 H 0.2023 0.4820 0.3627 0.0317 0.0252 0.0235 20 H 0.2704 0.4648 0.3583 0.0302 0.0234 0.0249 23 H 0.2031 0.4788 0.3641 0.0285 0.0270 0.0262 24 H -0.6062 1.2039 0.1929 0.0444 0.0436 0.0514 25 H 0.3065 0.4491 0.3502 0.0222 0.0345 0.0231 26 H 0.2740 0.4625 0.3582 0.0221 0.0296 0.0281 29 H 0.2754 0.3758 0.3786 0.0275 0.0168 0.0199 Gross Charges per Atom (Z minus electrons) ========================================== 0.2849 0.3598 -0.3106 -0.2776 0.5187 0.6838 -0.3321 -0.3017 0.3280 -0.2799 -0.1195 -0.3199 -0.3568 0.2924 0.2185 -0.3368 0.5199 -0.1808 -0.1274 -0.1720 0.2464 0.5305 -0.1277 0.0700 -0.1855 -0.1744 -0.3036 -0.0525 -0.0941 Net Total: -0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 3.3169 2 : 0.0095 3.2563 3 : -0.0032 0.4620 5.8177 4 : -0.0313 -0.0039 -0.0032 7.1731 5 : 0.0424 0.0317 0.0343 0.1162 6.8967 6 : -0.0062 -0.0029 0.0004 0.1198 -0.0067 6.9798 7 : -0.0303 -0.0172 -0.0016 -0.0303 0.1732 0.0007 7.2655 8 : -0.0034 0.0038 -0.0001 -0.0027 0.0340 -0.0002 -0.0020 5.8171 9 : 0.0084 -0.0814 0.0039 -0.0063 0.0155 -0.0056 -0.0162 0.4555 3.3059 10 : -0.0362 -0.0154 -0.0005 -0.0263 0.1199 0.1022 -0.0097 0.0001 -0.0208 7.1900 11 : 0.0008 0.0000 0.0000 0.0000 0.0019 0.0014 0.0000 -0.0017 0.0039 -0.0314 6.8413 12 : -0.0000 0.0003 -0.0001 -0.0014 -0.0002 0.0401 -0.0000 0.0000 -0.0000 -0.0024 -0.0000 5.8438 13 : 0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0375 -0.0000 0.0000 -0.0000 0.0007 -0.0000 0.0010 5.8912 14 : -0.0003 0.0011 0.0003 -0.0010 -0.0041 0.0034 -0.0000 -0.0000 -0.0002 -0.0069 0.0001 0.4428 -0.0047 3.3425 15 : -0.0002 -0.0004 0.0000 -0.0164 -0.0052 0.0449 -0.0000 -0.0000 -0.0002 -0.0264 0.0002 -0.0049 0.4351 0.0292 3.3723 16 : 0.4508 -0.0029 0.0007 0.0010 0.0293 0.0001 -0.0001 0.0008 -0.0034 0.0011 -0.0001 0.0000 0.0000 -0.0000 0.0000 5.8591 17 : 0.0000 -0.0000 0.0000 0.0021 0.0000 -0.0362 0.0000 0.0001 -0.0000 0.0014 -0.0042 -0.0002 0.0026 0.0005 -0.0347 -0.0000 2.1908 18 : -0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0035 -0.0000 0.0000 -0.0000 0.0001 -0.0001 0.0001 -0.0004 -0.0014 -0.0020 0.0000 0.3814 0.9786 19 : 0.0001 0.0000 -0.0000 -0.0001 0.0006 -0.0194 0.0000 -0.0000 0.0001 0.0049 0.0037 -0.0001 0.0012 -0.0004 -0.0111 -0.0000 0.3975 -0.0429 0.9320 20 : 0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0090 0.0000 0.0000 0.0000 -0.0005 0.0003 -0.0003 0.0014 0.0022 0.0053 -0.0000 0.3743 -0.0465 -0.0720 0.9856 21 : -0.0001 -0.0001 -0.0000 0.0054 -0.0007 -0.0272 0.0001 0.0018 0.0078 -0.0072 0.0047 0.0043 -0.0056 -0.0886 0.0246 -0.0000 0.0064 0.0019 0.0059 -0.0125 3.4158 22 : -0.0002 -0.0002 0.0000 0.0022 -0.0007 -0.0269 -0.0000 0.0000 -0.0001 -0.0132 -0.0025 0.0008 -0.0004 -0.0116 0.0043 0.0000 -0.0348 -0.0098 -0.0184 0.0039 -0.0100 2.1825 23 : -0.0001 -0.0000 0.0000 -0.0003 0.0006 -0.0082 -0.0000 -0.0001 0.0000 -0.0071 0.0038 0.0008 -0.0001 -0.0057 0.0012 -0.0000 -0.0210 -0.0117 -0.0027 -0.0001 0.0033 0.3955 0.9325 24 : -0.0024 -0.0002 -0.0000 0.0015 0.0003 0.0029 0.0001 0.0010 0.0027 0.0612 0.3001 0.0000 -0.0001 -0.0005 0.0006 0.0006 0.0003 0.0005 -0.0012 0.0002 0.0034 0.0011 0.0016 0.5566 25 : -0.0000 -0.0000 0.0000 -0.0001 -0.0003 0.0026 0.0000 0.0000 -0.0000 0.0007 -0.0000 -0.0006 -0.0000 0.0011 0.0002 0.0000 -0.0057 -0.0025 -0.0130 0.0055 -0.0011 0.3815 -0.0446 0.0007 0.9837 26 : 0.0001 -0.0001 -0.0000 0.0001 0.0004 -0.0130 -0.0000 0.0000 0.0000 -0.0047 -0.0000 0.0002 -0.0003 0.0137 -0.0001 -0.0000 0.0041 0.0039 0.0006 -0.0064 -0.0042 0.3726 -0.0719 0.0001 -0.0447 0.9842 27 : -0.0000 -0.0000 0.0000 -0.0026 -0.0006 0.0399 -0.0000 -0.0021 0.0020 -0.0013 -0.0040 -0.0001 0.0011 0.0042 -0.0052 0.0000 0.0011 -0.0000 -0.0008 0.0020 0.4357 0.0011 -0.0007 0.0004 0.0001 0.0002 5.8404 28 : 0.0002 0.0002 -0.0000 -0.0174 0.0024 0.1417 -0.0000 -0.0000 0.0004 0.0026 0.0014 -0.0075 -0.0082 0.0167 0.0035 0.0000 0.2997 -0.0510 -0.0539 -0.0316 -0.0171 0.3034 -0.0517 -0.0012 -0.0499 -0.0314 -0.0059 3.1822 29 : 0.0001 0.0000 -0.0000 -0.0000 0.0006 -0.0430 0.0000 -0.0000 0.0001 0.0050 -0.0002 0.0036 0.0052 -0.0244 -0.0331 -0.0000 -0.0452 -0.0206 0.0168 -0.0298 0.0067 -0.0505 0.0146 -0.0002 -0.0277 -0.0291 -0.0011 0.4251 0.9212 ================================================= H I R S H F E L D C H A R G E A N A L Y S I S ================================================= For each fragment: the (numerical) integral of rho(scf) * rho(fragment)/rho(sum-of-fragments) (nuclear charges are included, electrons are counted negative) The fragments and their ordering are defined in the early G E O M E T R Y output section. If you use single-atom fragments, this usually implies that all atoms of the same chemical type are grouped together. This may not be the order in which you listed them in the input file! 1 C 0.0856 2 C 0.1121 3 C 0.1071 4 C 0.1143 5 C 0.0938 6 C -0.1145 7 C 0.1119 8 C -0.1176 9 C -0.0658 10 O -0.0597 11 O -0.0578 12 O -0.0690 13 O -0.0989 14 O -0.0864 15 O -0.0625 16 Br -0.1780 17 Br -0.2325 18 Br -0.0580 19 Br -0.0995 20 Ru 0.2100 21 Ru 0.2386 22 H 0.0414 23 H 0.0222 24 H 0.0305 25 H 0.0203 26 H 0.0219 27 H 0.0435 28 H 0.0254 29 H 0.0214 Sum of these charges (accuracy NumInt/Tails) = -0.00010004 ============================= V O R O N O I C H A R G E S ============================= For each atom: the (numerical) integral of the total electronic charge density in its Voronoi cell, i.e. the region of space that is closer to that atom than to any other atom. (cf. Wigner-Seitz cells in crystals) Within the Voronoi cell the subintegrals over the atomic sphere and the remaining part are evaluated separately to give the numbers of electrons (negative charge) in these regions. The net total charge in the cell (including the nuclear charge) is also given. Values are provided for a) the Initial (sum-of-fragments) density b) the Orthogonalized-Fragments density c) the SCF density d) the Voronoi Deformation Density (VDD): the difference SCF-Initial for the complete atomic cell Atom Initial OrthFrag SCF Sphere RestCell NetTotal Sphere RestCell NetTotal Sphere RestCell NetTotal VDD ----- ------------------------ ------------------------ ------------------------ ----- 1 C -2.162 -4.052 -0.214 -2.231 -3.833 -0.064 -2.178 -3.964 -0.142 0.072 2 C -2.162 -4.052 -0.214 -2.231 -3.861 -0.092 -2.177 -3.927 -0.103 0.111 3 O -3.223 -4.905 -0.128 -3.469 -4.712 -0.181 -3.250 -4.923 -0.173 -0.046 4 Br -26.395 -8.657 -0.052 -26.416 -8.685 -0.101 -26.395 -8.872 -0.267 -0.215 5 Ru -34.317 -8.586 1.097 -34.566 -8.531 0.903 -34.247 -8.405 1.348 0.251 6 Ru -34.317 -8.459 1.224 -34.568 -8.465 0.967 -34.249 -8.271 1.480 0.256 7 Br -26.394 -8.619 -0.013 -26.409 -8.624 -0.033 -26.395 -8.879 -0.273 -0.260 8 O -3.223 -4.910 -0.133 -3.470 -4.708 -0.178 -3.250 -4.930 -0.180 -0.047 9 C -2.162 -4.033 -0.196 -2.232 -3.845 -0.077 -2.177 -3.915 -0.092 0.104 10 Br -26.396 -8.359 0.245 -26.424 -8.423 0.153 -26.395 -8.493 0.112 -0.134 11 Br -26.397 -7.751 0.852 -26.420 -7.926 0.654 -26.396 -7.867 0.737 -0.115 12 O -3.223 -4.909 -0.132 -3.467 -4.711 -0.178 -3.250 -4.942 -0.191 -0.060 13 O -3.222 -4.904 -0.126 -3.462 -4.708 -0.170 -3.249 -4.968 -0.217 -0.091 14 C -2.162 -3.977 -0.140 -2.233 -3.806 -0.038 -2.177 -3.874 -0.051 0.088 15 C -2.162 -4.008 -0.170 -2.233 -3.791 -0.024 -2.178 -3.935 -0.113 0.057 16 O -3.222 -4.916 -0.138 -3.464 -4.720 -0.183 -3.249 -4.964 -0.213 -0.075 17 C -2.163 -2.383 1.454 -2.311 -2.669 1.020 -2.188 -2.453 1.359 -0.095 18 H -0.092 -1.402 -0.494 -0.119 -1.229 -0.348 -0.132 -1.317 -0.450 0.045 19 H -0.092 -1.462 -0.555 -0.122 -1.268 -0.390 -0.134 -1.382 -0.515 0.040 20 H -0.092 -1.450 -0.542 -0.121 -1.264 -0.385 -0.134 -1.358 -0.493 0.049 21 C -2.162 -3.973 -0.136 -2.235 -3.800 -0.035 -2.177 -3.873 -0.050 0.085 22 C -2.163 -2.374 1.463 -2.312 -2.660 1.029 -2.188 -2.441 1.371 -0.092 23 H -0.092 -1.485 -0.577 -0.123 -1.286 -0.408 -0.134 -1.401 -0.535 0.042 24 H -0.087 -1.944 -1.030 -0.116 -1.682 -0.798 -0.102 -1.884 -0.986 0.044 25 H -0.092 -1.401 -0.493 -0.119 -1.229 -0.348 -0.132 -1.315 -0.447 0.046 26 H -0.092 -1.478 -0.570 -0.121 -1.292 -0.413 -0.134 -1.391 -0.525 0.046 27 O -3.223 -4.911 -0.134 -3.470 -4.702 -0.172 -3.250 -4.937 -0.187 -0.053 28 C -2.159 -3.376 0.465 -2.295 -3.387 0.318 -2.178 -3.455 0.367 -0.098 29 H -0.092 -1.520 -0.613 -0.122 -1.306 -0.428 -0.136 -1.433 -0.569 0.044 --------------------------------------------------------------------------------------------------- Total NetCharge: -0.000 -0.000 -0.000 -0.000 (accuracy NumInt/Tails) Remark: the 'NetTotal' Voronoi charges often do not match the Mulliken and/or Hirshfeld charges very well. This is caused by the fact that chemically different atoms are not treated in accordance with their relative sizes. (Voronoi cells are defined by boundary planes halfway between the atoms.) However, the CHANGES in charge, comparing 'Initial' to 'SCF' for instance, do give a fair indication of the flow of charge caused by the relaxation from sum-of-fragments to self-consistency. Warning: the absolute accuracy of the VDD charges obtained using the Fuzzy Cells (Becke) integration scheme is much poorer than the one obtained with an 'equivalent' Voronoi integration grid. ================================================================= M U L T I P O L E D E R I V E D C H A R G E A N A L Y S I S ================================================================= This charge analysis uses the atomic multipoles (obtained from the fitted density) up to some level X, and reconstructs these multipoles exactly (up to level X) by distributing charges over all atoms. This is achieved by using Lagrange multipliers and a weight function to keep the multipoles local. Dummy atoms can be included (by setting INCDUM in MDC-block to 1) to obtain a fractional charge. This is generally useful and necessary only for small symmetrical molecules, when there are not enough degrees of freedom to reconstruct the multipoles. Since the atomic multipoles are reconstructed up to level X, the molecular multipoles are represented also up to level X. The recommended level is to reconstruct up to quadrupole : -> MDC-q charges. See: M. Swart, P.Th. van Duijnen, J.G. Snijders, J.Comput.Chem., (2001), p. 79-88. ------------------------------------------------------------- Atomic electronic multipole moments from SCF equations (a.u.) ------------------------------------------------------------- atom charge dip-x dip-y dip-z quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -------------------------------------------------------------------------------------------------------------------- 1 C -0.196067 -0.764057 -0.244273 0.098060 0.294878 0.114750 0.035483 -0.371840 -0.217247 0.076961 2 C -0.166598 0.172075 -0.379397 0.726573 0.124047 -0.010605 0.172032 -0.259957 -0.142758 0.135909 3 O -0.133449 -0.084427 0.085508 -0.168009 -0.140749 -0.079371 0.190860 -0.152931 -0.219904 0.293680 4 Br -0.189219 -0.123218 0.018851 0.017434 0.456071 0.290237 -0.046912 0.185817 -0.056748 -0.641888 5 Ru 1.252335 -0.444169 -0.189738 0.042134 0.100889 0.108383 0.316123 -0.950583 -0.734214 0.849693 6 Ru 1.404818 0.311783 0.476580 -0.024492 -0.030817 0.177161 0.275045 -1.001612 -0.256256 1.032429 7 Br -0.211869 -0.085204 0.168043 0.090620 -0.766332 -0.482358 -0.188498 0.920985 0.596759 -0.154653 8 O -0.139313 0.049064 -0.087066 0.191761 -0.279929 0.092590 0.082384 -0.271874 -0.190139 0.551802 9 C -0.166692 -0.237344 0.280068 -0.744627 -0.076459 0.112820 -0.044970 -0.155101 -0.180335 0.231560 10 Br 0.041559 -0.133373 0.222964 -0.189929 -0.223807 -0.041997 0.309407 0.750739 0.079735 -0.526932 11 Br 0.301671 0.553131 -0.405188 0.511049 -0.280460 -0.649320 0.875083 -0.199240 -0.950366 0.479700 12 O -0.141156 -0.065523 0.058370 -0.204643 -0.188482 -0.049333 0.163159 -0.232934 -0.140241 0.421416 13 O -0.175818 -0.212557 -0.089626 0.064773 0.406801 0.186770 -0.131894 -0.213050 -0.064946 -0.193751 14 C -0.132439 0.306323 -0.007075 0.728552 -0.060720 -0.072555 -0.011719 -0.065746 -0.186208 0.126466 15 C -0.159919 0.628141 0.379864 -0.182472 0.228185 0.016470 -0.020203 -0.344427 -0.048669 0.116242 16 O -0.163249 0.207528 0.070362 -0.025129 0.494024 0.193326 -0.044582 -0.265824 -0.066632 -0.228200 17 C 0.203528 -0.026053 0.098929 -0.040465 0.026722 0.025657 -0.014862 -0.134244 -0.009087 0.107522 18 H -0.067352 0.001282 -0.006996 0.001087 -0.097614 -0.036896 -0.015724 0.137832 0.052247 -0.040218 19 H -0.094574 0.048190 0.032688 0.014041 -0.012018 0.017559 0.042687 -0.038626 0.026909 0.050645 20 H -0.077948 -0.002587 0.011563 -0.000186 0.101096 0.005859 -0.092575 -0.120867 -0.003933 0.019772 21 C -0.133855 -0.176755 0.195119 -0.735424 -0.007315 0.098605 0.090037 -0.121418 0.127231 0.128734 22 C 0.187421 -0.067579 0.102511 0.076260 0.089675 0.035175 0.010593 -0.183709 -0.097554 0.094034 23 H -0.109503 0.022183 0.063132 0.032921 0.109321 0.063947 0.047280 -0.122199 0.023128 0.012878 24 H -0.423452 0.066665 -0.039816 0.072608 -0.088685 -0.026944 0.056947 0.018590 -0.033845 0.070095 25 H -0.064693 0.003392 -0.003186 -0.004312 -0.085595 -0.025480 -0.022747 0.143158 0.053499 -0.057563 26 H -0.092588 0.002996 0.045651 0.015584 -0.037873 -0.047608 0.036675 -0.071214 -0.119591 0.109087 27 O -0.153044 0.120199 -0.013168 0.206205 -0.414017 0.075223 0.152920 -0.185402 -0.001363 0.599419 28 C -0.097678 -0.069799 0.491704 0.179072 0.331122 0.114361 0.037187 -0.611106 -0.223152 0.279984 29 H -0.100856 -0.008673 0.034465 0.008896 0.125644 0.056878 0.072595 -0.126683 0.004264 0.001039 --------------------------------------- Multipole derived atomic charges (a.u.) --------------------------------------- The MDC-m charges are just the Monopole terms in the multipole expansion, while for the MDC-d charges also the Dipoles are reconstructed. The usually preferred charges are the MDC-q charges. These reconstruct the Monopoles, Dipoles and Quadrupoles (both atomic AND molecular). Atom Level: MDC-m MDC-d MDC-q --------------------------------------------------------- 1 C -0.196067 -0.137426 -0.220783 2 C -0.166598 -0.250202 0.323363 3 O -0.133449 0.053089 -0.294233 4 Br -0.189219 -0.227164 -0.343312 5 Ru 1.252335 0.843024 0.906922 6 Ru 1.404818 0.893770 0.849596 7 Br -0.211869 -0.241825 -0.316166 8 O -0.139313 0.045253 0.047612 9 C -0.166692 -0.231500 -0.178166 10 Br 0.041559 0.017436 -0.079801 11 Br 0.301671 -0.011857 -0.057373 12 O -0.141156 0.037488 0.001202 13 O -0.175818 -0.033757 -0.015093 14 C -0.132439 -0.235747 -0.165604 15 C -0.159919 -0.133573 -0.161402 16 O -0.163249 0.007890 -0.010701 17 C 0.203528 0.234390 0.139282 18 H -0.067352 0.009647 0.006699 19 H -0.094574 -0.089612 -0.053068 20 H -0.077948 -0.034752 -0.028339 21 C -0.133855 -0.200886 -0.102520 22 C 0.187421 0.201119 0.155263 23 H -0.109503 -0.119217 -0.088277 24 H -0.423452 -0.135944 -0.099838 25 H -0.064693 0.049244 0.050165 26 H -0.092588 -0.091626 -0.068293 27 O -0.153044 0.025685 -0.004973 28 C -0.097678 -0.315499 -0.292012 29 H -0.100856 0.072553 0.099851 ------------------------------------------------ Average absolute deviations in atomic multipoles ------------------------------------------------ Stated here are the average differences between the atomic multipoles and the reconstructed atomic multipoles (from the distributed charges). If these values are not zero, this means there are not enough degrees of freedom, to be able to reconstruct the atomic multipoles. (This usually happens only for small and/or highly symmetric molecules). If this is the case, one could add dummy atoms as extra point charges (and setting INCDUM in MDC-block to 1). Level: MDC-d MDC-q --------------------------------------------------------- Charge (a.u.) 0.0000 0.0000 Dipole (Debye) 0.0000 0.0000 Quad. (a.u.) 0.1812 0.0000 --------------------------------------- Represented molecular multipole moments --------------------------------------- Given here are the Molecular multipole moments from the atomic charges, and from the Fit Density. Note that the atomic charges represent the latter, NOT the ones from the Exact density. Q (a.u.) Dipole moment (Debye) Quadrupole moment (a.u.) x y z xx xy xz yy yz zz ------------------------------------------------------------------------------------------------------------------------ MDC-m -0.0000 0.4780 1.2024 0.7446 3.6296 -19.1266 1.3176 -12.2226 2.5384 8.5930 MDC-d -0.0000 0.4567 4.6867 2.6711 -6.8342 0.5284 -1.4251 -15.6420 14.3948 22.4762 MDC-q 0.0000 0.4567 4.6867 2.6711 -6.8414 2.6516 -2.3002 -18.0290 16.0091 24.8704 Fit.Dens. -0.0000 0.4567 4.6867 2.6711 -6.8414 2.7832 -1.1343 -18.0290 14.5194 24.8704 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.45545751 4.68775414 2.67179865 Magnitude: 5.41488582 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz -6.84626881 2.90996741 0.02459758 -18.02617769 13.04167428 24.87244650 This molecular quadrupole moment is calculated with analytic integration 1 =========================== B O N D I N G E N E R G Y *** (decomposition) *** =========================== *** IMPORTANT NOTE *** The bond energy is computed as an energy difference between molecule and fragments. In particular when the fragments are single atoms, they are usually computed as SPHERICALLY SYMMETRIC and SPIN-RESTRICTED. Obviously, this usually does NOT represent the true atomic groundstate. To obtain the 'real' bond energy, (atomic) correction terms must be applied for the true (multiplet) fragment ground state. See ref: E.J.Baerends, V.Branchadell, M.Sodupe, Chem.Phys.Lett.265 (1997) 481 General theoretical background on the bond energy decomposition scheme used here (Morokuma-Ziegler) can be found in the review paper: F.M. Bickelhaupt and E.J. Baerends, "Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry" In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.; Wiley-VCH: New York, 2000, Vol. 15, 1-86. Symbols used in the Bickelhaupt-Baerends (BB) paper are given below to make the direct connection to that paper, where detailed explanations can be found on the meaning of the various terms. hartree eV kcal/mol kJ/mol -------------------- ----------- ---------- ----------- Pauli Repulsion Kinetic (Delta T^0): 75.888277908370881 2065.0251 47620.62 199244.65 Delta V^Pauli Coulomb: -45.366640293663053 -1234.4891 -28468.00 -119110.10 Delta V^Pauli LDA-XC: -8.397294081659501 -228.5020 -5269.38 -22047.09 Delta V^Pauli GGA-Exchange: 0.594113890498761 16.1667 372.81 1559.85 Delta V^Pauli GGA-Correlation: -0.599793057714511 -16.3212 -376.38 -1574.76 -------------------- ----------- ---------- ----------- Total Pauli Repulsion: 22.118664365832572 601.8795 13879.67 58072.55 (Total Pauli Repulsion = Delta E^Pauli in BB paper) Steric Interaction Pauli Repulsion (Delta E^Pauli): 22.118664365832572 601.8795 13879.67 58072.55 Electrostatic Interaction: -5.380520945967157 -146.4114 -3376.33 -14126.56 (Electrostatic Interaction = Delta V_elstat in the BB paper) -------------------- ----------- ---------- ----------- Total Steric Interaction: 16.738143419865416 455.4681 10503.34 43945.99 (Total Steric Interaction = Delta E^0 in the BB paper) Orbital Interactions A: -22.815570285385224 -620.8433 -14316.99 -59902.27 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -22.815570285385256 -620.8433 -14316.99 -59902.27 Alternative Decomposition Orb.Int. Kinetic: -71.401124657191758 -1942.9235 -44804.89 -187463.63 Coulomb: 45.054551421308744 1225.9967 28272.16 118290.71 XC: 3.531002950497752 96.0835 2215.74 9270.65 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -22.815570285385263 -620.8433 -14316.99 -59902.27 Residu (E=Steric+OrbInt+Res): -0.000007449831329 -0.0002 -0.00 -0.02 Dispersion Energy: -0.126492581709912 -3.4420 -79.38 -332.11 Total Bonding Energy: -6.203926897061081 -168.8174 -3893.02 -16288.41 Summary of Bonding Energy (energy terms are taken from the energy decomposition above) ====================================================================================== Electrostatic Energy: -5.380520945967157 -146.4114 -3376.33 -14126.56 Kinetic Energy: 4.487153251179123 122.1017 2815.73 11781.02 Coulomb (Steric+OrbInt) Energy: -0.312096322185639 -8.4926 -195.84 -819.41 XC Energy: -4.871970298377498 -132.5731 -3057.21 -12791.36 Dispersion Energy: -0.126492581709912 -3.4420 -79.38 -332.11 -------------------- ----------- ---------- ----------- Total Bonding Energy: -6.203926897061082 -168.8174 -3893.02 -16288.41 Correction terms (incorporated in energies above; only for test purposes): 1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): -0.0000760006 2. Electrostatic (Fit correction): 0.0000000000 Scaled ZORA energy correction, not included in bonding energy (hartree): -0.0001145421 NOTE: This scaled ZORA energy correction should only be used to compare two calculations in which the only difference in the calculation is the electron configuration. Then the difference in energy of this term should be added to the difference in energy of the two electron configurations. This term should not be used otherwise. In practice it is useful only for core excitation energy calculations. ========================================= F R A G M E N T E N E R G Y T E R M S *** (summed over all fragments) *** ========================================= The energy terms below are (parts of) the Total Energy of the fragments from which the molecule is built. Exchange and Correlation Exchange LDA: -677.315716598518748 -18430.6984 -425022.07 -1778292.16 Exchange GGA: -45.171752471545645 -1229.1859 -28345.71 -118598.42 Correlation LDA: 0.000000000000000 0.0000 0.00 0.00 Correlation GGA: -14.491687575539327 -394.3389 -9093.67 -38047.92 -------------------- ----------- ---------- ----------- Total XC: -736.979156645603780 -20054.2232 -462461.45 -1934938.50 1 ======================================================= S F O P O P U L A T I O N S , M O A N A L Y S I S ======================================================= A Mulliken population analysis is performed on (input-)selected MOs. All populations refer to SFOs. BAS populations may have been printed directly after the SCF part. === A === SFO contributions (%) per orbital (multiplication by the orbital occupation yields the SFO Gross Populations) Orb.: 53 54 55 56 57 58 59 60 61 62 63 64 65 66 occup: 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 CF+SFO ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 114: 0.30 0.01 0.23 -0.00 0.00 0.18 -0.00 0.02 0.00 0.02 2.04 0.92 0.03 0.20 120: 1.32 0.00 0.17 0.03 0.00 -0.01 0.11 0.47 -0.00 0.22 0.67 0.01 -0.00 0.29 131: 0.11 0.01 0.36 0.06 0.09 -0.01 0.22 0.00 0.14 0.00 0.28 0.41 0.36 2.22 134: 0.00 0.00 0.05 0.02 0.03 0.03 -0.01 0.00 0.00 -0.02 1.80 0.21 1.32 9.01 137: 0.10 0.05 0.46 0.02 0.14 0.00 0.01 -0.00 0.02 0.00 0.30 0.06 2.23 8.83 148: 0.10 0.08 0.30 0.02 0.13 0.06 0.22 0.00 0.06 0.00 0.24 0.40 0.24 2.11 151: -0.01 0.07 0.04 -0.01 0.00 0.02 0.02 -0.01 0.00 -0.02 1.50 0.19 2.06 10.26 154: 0.11 0.00 0.11 0.02 0.06 0.05 0.00 0.00 0.14 -0.00 0.29 0.28 3.05 6.09 168: 0.11 0.29 0.04 -0.00 0.03 0.02 0.05 0.00 0.00 0.04 4.29 10.24 1.19 0.20 171: 0.01 2.16 -0.00 0.03 0.00 0.13 0.47 0.16 -0.00 0.00 0.26 0.20 16.34 4.96 174: -0.02 0.08 0.02 0.00 0.00 -0.00 0.11 0.02 -0.00 -0.01 0.51 1.07 0.57 0.11 182: 0.20 0.02 0.01 -0.00 0.02 0.02 0.01 0.20 0.01 0.03 0.99 1.87 -0.00 -0.00 188: -0.02 0.02 0.03 0.06 0.01 3.61 0.01 -0.02 0.01 0.00 0.99 0.54 1.96 0.81 205: 0.27 1.44 0.02 0.01 0.01 0.23 0.00 1.50 0.00 0.01 -0.00 0.02 -0.02 -0.01 219: -0.00 0.18 0.05 0.00 0.00 -0.00 0.03 0.01 0.00 0.04 4.19 10.77 1.12 0.00 222: 0.11 1.82 0.04 0.07 0.00 -0.01 0.07 0.53 0.00 0.00 0.23 0.12 18.28 2.75 225: -0.06 0.35 0.23 -0.00 0.01 -0.00 0.04 0.02 -0.00 0.00 0.50 1.44 0.08 0.03 256: 3.45 0.71 0.31 0.13 0.00 1.43 1.66 15.45 0.00 0.25 1.32 2.51 1.33 0.22 259: 0.90 0.43 0.01 0.04 0.01 0.12 0.56 2.20 0.00 0.03 0.14 0.25 0.14 0.03 270: -0.00 0.02 0.05 0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.85 0.10 0.53 3.77 273: 0.11 0.07 0.59 0.03 0.17 0.01 0.00 0.00 0.11 0.00 0.14 0.02 1.02 4.17 287: 0.00 0.16 0.10 -0.00 0.03 0.01 0.05 -0.00 0.00 0.00 0.74 0.08 0.89 4.62 290: 0.29 0.00 0.31 0.02 0.25 0.09 0.00 0.01 0.20 0.00 0.15 0.11 1.26 2.66 304: 0.12 0.44 0.07 0.00 0.05 0.02 0.06 -0.00 0.00 0.02 2.04 4.67 0.58 0.10 307: 0.02 3.56 0.00 0.05 0.01 0.15 0.60 0.14 0.00 0.00 0.13 0.09 7.05 2.15 321: 0.07 0.03 0.04 0.03 0.02 1.03 -0.00 0.04 0.00 0.01 -0.00 0.07 0.19 0.11 324: 0.06 0.07 0.07 0.13 0.02 6.86 0.02 -0.00 0.01 -0.00 0.56 0.35 0.81 0.37 341: 3.06 -0.00 0.27 0.06 0.00 0.01 0.17 0.61 0.00 0.46 0.37 0.00 0.00 0.08 355: 0.01 0.48 0.08 0.01 0.26 0.00 0.03 0.01 0.00 0.03 1.97 4.88 0.47 0.00 358: 0.19 3.45 0.06 0.10 0.00 0.00 0.14 0.47 0.00 0.00 0.10 0.05 8.01 1.24 359: -0.01 -0.12 -0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.00 -0.01 -0.01 -1.17 -0.10 372: 0.98 0.01 2.39 0.04 0.00 3.14 4.07 0.55 0.08 1.76 3.38 0.78 2.12 5.16 375: 2.86 0.05 -0.00 0.28 0.03 0.48 13.03 24.22 0.12 0.36 0.08 2.21 3.97 3.05 378: 0.84 9.82 0.16 0.23 -0.00 0.33 53.55 16.81 0.47 -0.00 0.11 0.01 0.59 0.02 389: 5.30 0.21 2.06 0.31 0.09 0.81 0.04 0.05 3.15 71.34 1.95 0.31 0.16 0.18 392: 5.37 0.75 0.05 0.27 0.20 0.64 0.15 1.69 13.75 6.82 6.73 7.06 0.17 0.17 395: 0.70 0.34 4.70 0.33 1.87 -0.00 0.28 0.21 63.62 0.50 2.47 1.83 0.01 0.00 406: 5.04 0.19 11.30 0.66 0.82 1.64 0.00 0.53 0.17 0.62 2.33 2.31 1.69 0.05 409: 4.20 0.44 1.82 1.24 1.31 1.76 -0.00 1.26 0.30 0.02 3.32 7.67 0.05 1.50 412: 2.79 0.09 22.24 1.90 9.48 0.00 0.09 0.46 1.30 0.01 3.37 0.10 0.51 0.21 423: 0.96 0.32 11.26 13.43 48.10 0.89 0.00 0.00 0.06 0.00 0.04 0.02 0.09 0.01 426: 0.00 1.77 6.38 55.82 4.15 1.29 0.05 0.03 0.03 0.00 0.02 0.00 0.06 0.01 429: 1.12 0.12 9.03 17.82 25.36 0.11 0.02 0.11 0.08 0.02 0.06 -0.00 0.07 0.01 437: 0.02 0.03 0.00 0.00 -0.00 0.19 0.00 -0.00 0.00 0.02 1.74 0.84 0.46 0.82 440: 0.04 0.04 0.00 0.01 0.02 0.03 0.08 0.08 0.02 0.79 1.60 0.01 0.57 2.64 441: 0.03 0.05 0.07 0.01 0.03 0.29 0.04 0.02 0.14 -0.00 0.54 0.03 0.51 1.92 443: 2.65 0.01 3.52 0.69 1.78 0.52 0.37 0.18 6.38 0.06 0.12 0.28 0.65 4.90 444: -0.01 0.00 0.06 0.01 0.03 0.01 0.05 0.00 0.53 0.06 0.03 0.05 0.06 1.10 446: 8.97 0.02 0.07 0.00 0.27 0.01 0.60 0.68 1.70 2.41 15.27 5.43 0.00 0.24 447: 0.05 0.02 -0.01 0.00 0.00 -0.00 0.04 0.04 0.10 -0.01 1.09 0.63 0.01 0.24 449: 18.01 0.13 6.33 0.68 0.21 0.02 0.84 4.19 0.73 8.72 2.42 2.07 0.29 0.80 452: 4.88 3.67 0.08 0.06 0.07 0.01 3.16 2.18 0.01 2.81 0.01 0.58 0.07 1.31 455: 2.08 0.40 2.95 0.23 1.10 0.01 0.28 0.02 5.10 0.01 9.95 6.25 1.09 3.00 458: 3.25 0.34 0.08 0.00 -0.00 -0.01 0.07 0.40 0.00 0.03 0.05 0.02 1.25 -0.05 461: -0.05 -0.00 0.01 0.00 0.01 0.06 -0.01 0.08 0.01 0.05 3.39 3.92 0.11 0.02 462: 0.00 -0.00 -0.00 0.03 -0.00 0.71 0.09 2.14 0.00 0.01 0.28 -0.03 5.76 1.35 464: 1.00 13.35 1.82 0.07 0.20 0.32 1.44 1.04 0.00 0.06 0.42 0.63 3.55 0.89 467: 1.03 1.91 0.03 0.50 0.19 27.24 0.03 0.66 0.01 0.14 3.28 5.51 2.05 0.18 470: 2.01 8.38 0.61 0.03 0.03 30.88 0.01 8.69 0.02 0.02 1.17 2.16 0.21 0.06 473: 2.10 2.43 3.49 0.00 0.64 5.11 1.24 0.35 0.01 0.05 0.86 2.01 0.94 0.26 476: 4.25 32.67 0.89 1.31 0.32 0.09 10.15 0.12 0.05 0.00 0.35 0.58 0.45 0.33 479: 0.84 1.39 0.04 0.01 -0.00 0.35 0.05 2.80 0.00 0.03 0.19 0.28 0.33 0.08 507: 0.00 0.02 0.07 1.24 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.02 -0.00 509: 2.06 -0.00 0.01 0.00 0.00 0.01 0.55 2.38 0.00 0.05 0.66 0.20 0.06 0.06 521: 0.28 0.51 0.01 0.11 -0.00 2.47 0.36 0.34 -0.00 -0.00 -0.00 0.00 -0.02 -0.04 Summation over all MOs, multiplied by occupation: Total SFO Gross Populations in this Irrep =========================================================================================== 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.02 -0.00 0.76 0.09 -0.01 0.67 0.00 -0.00 0.66 0.01 -0.00 0.01 0.02 0.03 0.03 0.00 1.48 0.02 -0.00 0.63 0.01 -0.00 0.64 0.01 -0.00 0.72 0.06 -0.01 0.03 0.01 0.01 0.02 0.02 1.52 0.02 -0.00 0.61 0.00 -0.00 0.62 0.01 -0.00 0.76 0.07 -0.01 0.02 0.01 0.01 0.03 0.02 1.51 0.02 -0.00 0.62 0.01 -0.00 0.63 0.00 -0.00 0.75 0.08 -0.01 0.02 0.01 0.01 0.02 0.03 1.47 0.02 -0.00 0.73 0.08 -0.01 0.70 0.01 -0.00 0.67 0.02 -0.00 0.01 0.03 0.02 0.03 0.01 0.96 -0.02 0.00 0.86 -0.01 -0.01 0.82 -0.02 -0.01 0.84 0.01 -0.01 0.01 0.01 0.00 0.02 0.01 1.56 0.02 -0.00 0.63 0.01 -0.00 0.62 0.01 -0.00 0.77 0.07 -0.01 0.02 0.00 0.00 0.03 0.03 0.96 -0.02 0.00 0.83 -0.00 -0.01 0.86 -0.01 -0.01 0.83 -0.01 -0.01 0.01 0.01 0.01 0.01 0.01 1.28 -0.00 0.00 0.90 0.02 -0.01 0.96 -0.04 -0.00 0.87 0.01 -0.01 0.01 0.01 0.01 0.02 0.01 1.88 -0.01 0.00 1.47 -0.01 -0.00 1.48 -0.01 -0.00 1.45 -0.01 -0.00 0.02 0.01 0.01 0.01 0.01 1.88 -0.01 0.00 1.47 -0.01 0.00 1.48 -0.01 -0.00 1.44 -0.01 -0.00 0.02 0.00 0.00 0.02 0.02 1.88 -0.01 0.00 1.47 -0.01 -0.00 1.49 -0.01 0.00 1.44 -0.01 -0.00 0.02 0.00 0.00 0.02 0.02 1.89 -0.01 0.00 1.44 -0.01 -0.00 1.51 -0.01 0.00 1.50 -0.01 0.00 0.01 0.02 0.02 0.02 0.00 1.88 -0.01 0.00 1.43 -0.01 -0.00 1.50 -0.01 0.00 1.50 -0.01 0.00 0.00 0.02 0.02 0.02 0.00 1.88 -0.01 0.00 1.47 -0.01 0.00 1.49 -0.01 0.00 1.43 -0.01 -0.00 0.02 0.00 0.00 0.02 0.02 2.02 -0.01 0.00 1.64 -0.02 0.00 1.69 -0.02 0.00 1.93 -0.00 0.00 0.00 0.01 0.01 0.01 0.01 2.03 -0.01 0.00 1.92 -0.00 0.00 1.53 -0.01 0.00 1.84 -0.00 0.00 0.01 0.01 0.01 0.00 0.01 2.03 -0.00 0.00 1.76 -0.01 0.00 1.64 -0.03 0.00 1.84 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 1.97 -0.01 -0.00 1.79 -0.00 -0.00 1.75 -0.00 -0.00 1.61 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.47 0.06 -0.00 0.01 0.12 -0.07 1.29 0.01 -0.00 1.22 -0.01 -0.00 1.54 0.02 -0.00 1.53 0.01 -0.00 1.25 -0.01 -0.00 0.52 0.05 0.00 -0.05 0.08 -0.19 1.14 -0.00 -0.00 1.35 0.00 -0.00 1.46 0.01 -0.00 1.34 0.00 -0.00 1.56 0.02 -0.00 1.11 -0.00 -0.00 0.02 0.03 0.02 1.05 -0.00 -0.00 0.03 0.03 0.02 1.10 -0.00 -0.00 0.03 0.02 0.03 1.05 -0.01 -0.00 0.03 0.03 0.03 0.74 0.06 -0.01 0.04 0.04 0.05 1.11 -0.00 -0.00 0.02 0.03 0.02 1.10 0.00 -0.00 0.02 0.03 0.03 1.02 0.01 -0.00 0.03 0.02 0.02 List of all MOs, ordered by energy, with the most significant SFO gross populations =================================================================================== Each percentage contribution in the table below corres ponds to the indicated SFO. In general, a SFO may be a linear combination of several Fragment Orbitals on the same, or on symmetry-related Fragments. Only the first 'member' of such a combination is specified here. A full definition of all SFOs is given in an earlier part of the output. The numbering of the SFOs in this table does NOT include the Core Orbitals, and starts from one for each symmetry representation, as in the SFO definition list earlier. E(eV) Occ MO % SFO (first member) E(eV) Occ Fragment ------------------------------------------------------------------------------------- -20.247 2.00 7 A 70.65% 1 S -19.913 2.00 18 Br 23.86% 1 S -19.913 2.00 19 Br 3.46% 1 S -6.532 1.00 26 H -1.44% 2 S 2.395 0.00 26 H -19.946 2.00 8 A 67.36% 1 S -19.913 2.00 19 Br 25.65% 1 S -19.913 2.00 18 Br 3.21% 1 S -6.532 1.00 26 H -19.708 2.00 9 A 36.95% 1 S -13.644 2.00 9 C 17.57% 1 S -13.644 2.00 8 C 17.51% 1 S -13.644 2.00 6 C 5.70% 1 S -6.532 1.00 29 H 4.69% 1 S -6.532 1.00 27 H 4.23% 1 S -6.532 1.00 22 H 3.33% 1 S -6.532 1.00 24 H 3.23% 1 S -6.532 1.00 23 H 3.10% 1 S -6.532 1.00 28 H 3.07% 1 S -6.532 1.00 25 H 2.66% 1 S -19.913 2.00 18 Br 1.67% 1 P:z -5.259 0.67 6 C -1.22% 1 P:y -0.064 0.00 21 Ru -1.13% 2 S 11.729 0.00 6 C -1.11% 2 S 11.729 0.00 8 C 1.07% 1 P:z -5.259 0.67 8 C -19.201 2.00 10 A 97.26% 1 S -19.913 2.00 16 Br 1.23% 1 S -19.913 2.00 17 Br -1.04% 1 P:x -0.064 0.00 20 Ru -18.635 2.00 11 A 98.08% 1 S -19.913 2.00 17 Br 1.38% 1 S -19.913 2.00 16 Br -17.294 2.00 12 A 24.04% 1 S -13.644 2.00 6 C 23.76% 1 S -13.644 2.00 8 C 9.23% 1 S -6.532 1.00 24 H 9.17% 1 S -6.532 1.00 28 H 7.14% 1 S -6.532 1.00 27 H 7.09% 1 S -6.532 1.00 22 H 6.74% 1 S -6.532 1.00 23 H 6.62% 1 S -6.532 1.00 25 H 5.12% 1 P:z -5.259 0.67 9 C -3.60% 2 P:z 4.579 0.00 9 C 1.15% 1 P:y -5.259 0.67 9 C -15.307 2.00 13 A 20.15% 1 S -13.644 2.00 4 C 15.86% 1 S -13.644 2.00 7 C 10.89% 1 P:z -9.062 1.33 12 O 8.31% 1 S -23.873 2.00 12 O 8.12% 1 P:z -9.062 1.33 15 O 6.17% 1 S -23.873 2.00 15 O 6.06% 1 S -4.246 1.00 21 Ru 5.98% 1 S -13.644 2.00 5 C 3.66% 1 D:z2 -5.054 1.40 21 Ru 2.97% 1 P:z -5.259 0.67 4 C 2.56% 1 P:z -5.259 0.67 7 C 1.95% 1 P:x -9.062 1.33 13 O 1.91% 1 S -23.873 2.00 13 O 1.31% 1 D:xz -5.054 1.40 21 Ru 1.30% 1 P:x -9.062 1.33 12 O 1.16% 1 P:x -5.259 0.67 5 C -15.193 2.00 14 A 19.29% 1 S -13.644 2.00 2 C 17.84% 1 S -13.644 2.00 3 C 9.09% 1 P:z -9.062 1.33 11 O 8.72% 1 P:z -9.062 1.33 10 O 8.05% 1 S -23.873 2.00 10 O 7.09% 1 S -23.873 2.00 11 O 4.61% 1 S -4.246 1.00 20 Ru 4.19% 1 S -13.644 2.00 1 C 3.51% 1 D:yz -5.054 1.40 20 Ru 2.89% 1 P:z -5.259 0.67 3 C 2.86% 1 D:z2 -5.054 1.40 20 Ru 2.14% 1 P:y -9.062 1.33 10 O 2.12% 1 P:z -5.259 0.67 2 C 1.74% 1 P:x -9.062 1.33 14 O 1.50% 1 P:x -9.062 1.33 10 O 1.45% 1 S -23.873 2.00 14 O 1.23% 1 P:y -9.062 1.33 11 O 1.02% 1 D:xz -5.054 1.40 20 Ru -14.738 2.00 15 A 31.80% 1 S -13.644 2.00 5 C 16.56% 1 P:x -9.062 1.33 13 O 14.06% 1 S -23.873 2.00 13 O 3.31% 1 P:z -9.062 1.33 15 O 3.21% 1 S -13.644 2.00 7 C 3.11% 1 D:z2 -5.054 1.40 21 Ru 3.08% 1 P:x -5.259 0.67 5 C 3.00% 1 P:y -9.062 1.33 13 O 2.72% 1 S -13.644 2.00 9 C 2.31% 1 S -6.532 1.00 29 H 2.07% 1 D:xz -5.054 1.40 21 Ru 1.93% 1 S -23.873 2.00 15 O 1.70% 1 D:xy -5.054 1.40 21 Ru 1.67% 1 P:z -9.062 1.33 13 O -1.66% 1 P:x -0.064 0.00 21 Ru 1.45% 1 S -13.644 2.00 4 C 1.37% 1 P:z -9.062 1.33 12 O 1.33% 1 P:x -5.259 0.67 9 C 1.18% 1 S -6.532 1.00 23 H -14.675 2.00 16 A 17.67% 1 P:z -9.062 1.33 15 O 16.25% 1 P:z -9.062 1.33 12 O 14.01% 1 S -13.644 2.00 7 C 12.02% 1 S -13.644 2.00 4 C 10.55% 1 S -23.873 2.00 15 O 10.36% 1 S -23.873 2.00 12 O -2.58% 1 P:z -0.064 0.00 21 Ru 2.20% 1 P:x -9.062 1.33 12 O 1.49% 1 P:x -9.062 1.33 15 O 1.29% 1 P:z -9.062 1.33 11 O 1.13% 1 S -13.644 2.00 5 C 1.11% 1 S -13.644 2.00 1 C -14.646 2.00 17 A 35.81% 1 S -13.644 2.00 1 C 23.80% 1 P:x -9.062 1.33 14 O 17.18% 1 S -23.873 2.00 14 O 3.59% 1 P:x -5.259 0.67 1 C 2.99% 1 S -13.644 2.00 2 C 2.80% 1 P:z -9.062 1.33 10 O 2.64% 1 P:y -9.062 1.33 14 O 2.62% 1 D:x2-y2 -5.054 1.40 20 Ru 2.59% 1 D:z2 -5.054 1.40 20 Ru 2.18% 1 S -23.873 2.00 10 O 1.63% 1 D:xy -5.054 1.40 20 Ru -1.50% 1 P:x -0.064 0.00 20 Ru -14.557 2.00 18 A 19.70% 1 P:z -9.062 1.33 11 O 15.87% 1 S -13.644 2.00 3 C 13.69% 1 P:z -9.062 1.33 10 O 12.59% 1 S -23.873 2.00 11 O 11.33% 1 S -13.644 2.00 2 C 10.24% 1 S -23.873 2.00 10 O 3.33% 1 P:y -9.062 1.33 10 O 2.44% 1 P:y -9.062 1.33 11 O 2.14% 1 P:x -9.062 1.33 10 O -1.76% 1 P:z -0.064 0.00 20 Ru 1.46% 1 P:z -9.062 1.33 15 O 1.32% 1 S -13.644 2.00 7 C -14.410 2.00 19 A 18.88% 1 S -13.644 2.00 9 C 13.96% 1 S -6.532 1.00 29 H 5.11% 1 P:x -5.259 0.67 8 C 4.90% 1 S -6.532 1.00 25 H 4.38% 1 S -6.532 1.00 23 H 4.17% 1 S -13.644 2.00 8 C 4.09% 1 S -13.644 2.00 6 C 4.08% 1 S -13.644 2.00 5 C 3.64% 1 P:z -5.259 0.67 6 C 3.50% 1 S -6.532 1.00 27 H 3.47% 1 S -6.532 1.00 22 H 3.17% 1 P:x -9.062 1.33 13 O 2.99% 1 P:x -5.259 0.67 9 C 2.57% 1 S -23.873 2.00 13 O 2.50% 1 S -6.532 1.00 24 H 2.40% 1 S -6.532 1.00 28 H 1.81% 1 P:z -9.062 1.33 15 O 1.80% 1 P:z -9.062 1.33 12 O 1.32% 1 D:x2-y2 -5.054 1.40 21 Ru 1.18% 1 P:y -9.062 1.33 13 O 1.17% 1 P:x -5.259 0.67 6 C -1.10% 2 P:x 4.579 0.00 9 C 1.10% 1 P:y -5.259 0.67 6 C -1.06% 2 P:x 4.579 0.00 8 C -12.952 2.00 20 A 15.31% 1 P:z -9.062 1.33 15 O 13.10% 1 P:z -9.062 1.33 12 O 8.06% 1 D:z2 -5.054 1.40 21 Ru 7.76% 1 P:z -5.259 0.67 7 C 7.05% 1 P:z -5.259 0.67 4 C 4.57% 1 S -13.644 2.00 4 C 4.30% 1 S -4.246 1.00 21 Ru 4.01% 1 S -13.644 2.00 7 C 3.83% 1 S -23.873 2.00 15 O 3.57% 1 S -23.873 2.00 12 O 3.41% 1 D:xz -5.054 1.40 21 Ru 2.31% 2 P:z 4.579 0.00 4 C 2.04% 2 P:z 4.579 0.00 7 C 1.50% 1 P:x -9.062 1.33 12 O 1.35% 1 P:z -9.062 1.33 11 O 1.31% 1 P:z -9.062 1.33 10 O 1.25% 1 P:z -5.259 0.67 3 C 1.08% 1 P:x -5.259 0.67 4 C -12.893 2.00 21 A 13.81% 1 P:z -9.062 1.33 11 O 11.50% 1 P:z -9.062 1.33 10 O 7.39% 1 P:z -5.259 0.67 3 C 5.84% 1 P:z -5.259 0.67 2 C 5.71% 1 D:z2 -5.054 1.40 20 Ru 4.43% 1 D:yz -5.054 1.40 20 Ru 4.38% 1 S -13.644 2.00 2 C 4.09% 1 S -23.873 2.00 11 O 3.98% 1 S -4.246 1.00 20 Ru 3.81% 1 S -23.873 2.00 10 O 3.75% 1 S -13.644 2.00 3 C 2.53% 1 P:y -9.062 1.33 10 O 2.02% 2 P:z 4.579 0.00 3 C 1.97% 1 P:z -9.062 1.33 15 O 1.81% 1 D:xz -5.054 1.40 20 Ru 1.79% 2 P:z 4.579 0.00 2 C 1.76% 1 P:y -5.259 0.67 2 C 1.70% 1 P:y -9.062 1.33 11 O 1.64% 1 P:z -9.062 1.33 12 O 1.44% 1 P:x -9.062 1.33 10 O 1.17% 1 P:x -5.259 0.67 2 C -12.514 2.00 22 A 14.12% 1 P:x -9.062 1.33 15 O 12.89% 1 P:y -9.062 1.33 15 O 8.25% 1 P:x -5.259 0.67 7 C 7.68% 1 P:x -9.062 1.33 12 O 7.56% 1 P:y -9.062 1.33 11 O 6.54% 1 P:z -9.062 1.33 13 O 6.37% 1 P:y -5.259 0.67 7 C 4.10% 1 P:y -5.259 0.67 3 C 3.58% 1 P:x -5.259 0.67 4 C 3.47% 1 P:x -9.062 1.33 11 O 3.41% 1 P:z -5.259 0.67 5 C 3.05% 1 D:xz -5.054 1.40 21 Ru 2.45% 1 P:x -5.259 0.67 5 C 1.59% 1 P:y -9.062 1.33 12 O 1.57% 1 P:x -5.259 0.67 3 C 1.36% 1 D:yz -5.054 1.40 21 Ru 1.10% 1 P:z -9.062 1.33 15 O -12.394 2.00 23 A 22.97% 1 P:x -9.062 1.33 12 O 10.30% 1 P:x -5.259 0.67 4 C 10.00% 1 P:x -9.062 1.33 13 O 5.88% 1 P:x -9.062 1.33 11 O 5.13% 1 P:z -5.259 0.67 5 C 4.60% 1 P:y -9.062 1.33 15 O 3.16% 1 S -13.644 2.00 5 C 2.81% 1 P:x -5.259 0.67 3 C 2.31% 1 P:x -9.062 1.33 10 O 2.18% 1 P:y -5.259 0.67 7 C 2.08% 1 P:y -9.062 1.33 11 O 2.05% 1 D:z2 -5.054 1.40 21 Ru 1.88% 1 P:z -5.259 0.67 4 C 1.79% 1 P:x -5.259 0.67 5 C 1.79% 1 D:x2-y2 -5.054 1.40 21 Ru 1.78% 1 S -23.873 2.00 13 O 1.50% 1 P:z -9.062 1.33 14 O 1.28% 1 P:z -5.259 0.67 1 C 1.21% 1 P:x -5.259 0.67 2 C 1.19% 1 P:z -9.062 1.33 12 O 1.19% 1 P:y -9.062 1.33 12 O 1.15% 1 P:y -5.259 0.67 3 C 1.05% 1 P:y -9.062 1.33 13 O 1.05% 2 P:x 4.579 0.00 5 C 1.02% 1 P:z -9.062 1.33 13 O -12.364 2.00 24 A 9.48% 1 P:x -9.062 1.33 11 O 8.81% 1 P:x -9.062 1.33 13 O 7.53% 1 P:x -5.259 0.67 5 C 6.70% 1 P:x -9.062 1.33 15 O 5.74% 1 S -13.644 2.00 5 C 5.32% 1 P:x -9.062 1.33 10 O 4.94% 1 P:x -5.259 0.67 3 C 3.87% 1 P:x -5.259 0.67 7 C 2.89% 1 P:x -5.259 0.67 2 C 2.79% 1 S -23.873 2.00 13 O 2.74% 1 P:y -9.062 1.33 13 O 2.71% 1 D:xy -5.054 1.40 21 Ru 2.48% 1 P:y -9.062 1.33 12 O 2.47% 1 P:z -9.062 1.33 13 O 2.46% 1 D:xz -5.054 1.40 21 Ru 2.43% 1 P:z -5.259 0.67 1 C 2.38% 1 P:z -9.062 1.33 14 O 2.11% 1 P:y -9.062 1.33 15 O 1.92% 2 P:x 4.579 0.00 5 C 1.79% 1 P:x -9.062 1.33 14 O 1.41% 1 P:y -9.062 1.33 10 O 1.12% 1 D:x2-y2 -5.054 1.40 21 Ru 1.06% 1 D:xz -5.054 1.40 20 Ru 1.06% 1 P:y -5.259 0.67 1 C 1.04% 1 P:y -5.259 0.67 4 C -12.312 2.00 25 A 16.21% 1 P:x -9.062 1.33 14 O 14.75% 1 P:x -9.062 1.33 10 O 14.25% 1 P:x -5.259 0.67 1 C 9.73% 1 S -13.644 2.00 1 C 8.27% 1 P:x -5.259 0.67 2 C 4.39% 1 S -23.873 2.00 14 O 3.36% 1 P:y -9.062 1.33 14 O 3.17% 1 P:z -9.062 1.33 14 O 3.10% 1 D:xy -5.054 1.40 20 Ru 3.04% 2 P:x 4.579 0.00 1 C 2.96% 1 D:x2-y2 -5.054 1.40 20 Ru 2.08% 1 D:xz -5.054 1.40 20 Ru 1.61% 1 S -4.246 1.00 20 Ru 1.54% 1 D:z2 -5.054 1.40 20 Ru 1.48% 1 P:y -9.062 1.33 10 O 1.44% 1 P:y -9.062 1.33 15 O 1.37% 2 S 11.729 0.00 1 C 1.01% 1 P:z -9.062 1.33 10 O -12.266 2.00 26 A 22.34% 1 P:y -9.062 1.33 12 O 9.41% 1 P:y -5.259 0.67 4 C 7.18% 1 P:y -9.062 1.33 15 O 4.79% 1 P:x -9.062 1.33 11 O 4.70% 1 P:x -9.062 1.33 10 O 4.62% 1 P:x -9.062 1.33 12 O 3.91% 1 P:x -9.062 1.33 14 O 3.05% 1 P:y -5.259 0.67 7 C 2.79% 1 P:z -9.062 1.33 12 O 2.52% 1 P:x -5.259 0.67 3 C 2.50% 1 P:x -5.259 0.67 2 C 2.47% 1 P:y -9.062 1.33 11 O 2.16% 1 P:z -5.259 0.67 1 C 1.88% 1 P:z -9.062 1.33 10 O 1.76% 1 P:z -9.062 1.33 14 O 1.74% 1 P:x -5.259 0.67 4 C 1.68% 1 D:z2 -5.054 1.40 20 Ru 1.61% 1 P:z -5.259 0.67 4 C 1.37% 1 S -13.644 2.00 1 C 1.15% 1 P:y -5.259 0.67 1 C 1.01% 1 D:x2-y2 -5.054 1.40 20 Ru -12.220 2.00 27 A 27.80% 1 P:y -9.062 1.33 12 O 12.06% 1 P:y -5.259 0.67 4 C 10.68% 1 P:y -9.062 1.33 11 O 4.45% 1 P:y -5.259 0.67 3 C 3.27% 1 P:y -9.062 1.33 15 O 2.85% 1 P:y -9.062 1.33 10 O 2.33% 1 P:x -9.062 1.33 14 O 2.28% 1 P:z -9.062 1.33 13 O 2.28% 1 P:z -9.062 1.33 12 O 2.07% 1 P:z -9.062 1.33 10 O 1.93% 1 D:z2 -5.054 1.40 20 Ru 1.87% 1 P:z -9.062 1.33 11 O 1.73% 1 P:x -5.259 0.67 5 C 1.57% 1 P:x -9.062 1.33 11 O 1.39% 1 P:y -5.259 0.67 2 C 1.39% 1 P:x -9.062 1.33 10 O 1.38% 1 S -13.644 2.00 5 C 1.28% 1 P:x -9.062 1.33 13 O 1.20% 1 P:y -5.259 0.67 7 C 1.19% 1 S -13.644 2.00 1 C 1.04% 1 P:x -5.259 0.67 1 C -12.176 2.00 28 A 23.88% 1 P:y -9.062 1.33 10 O 14.12% 1 P:y -9.062 1.33 15 O 9.04% 1 P:x -9.062 1.33 15 O 8.94% 1 P:y -5.259 0.67 2 C 6.09% 1 P:y -5.259 0.67 7 C 3.90% 1 P:x -9.062 1.33 12 O 3.76% 1 P:z -9.062 1.33 10 O 3.57% 1 P:x -5.259 0.67 7 C 2.64% 1 P:z -5.259 0.67 2 C 1.53% 1 P:x -9.062 1.33 14 O 1.47% 1 P:y -9.062 1.33 11 O 1.42% 1 P:x -5.259 0.67 4 C 1.18% 1 P:y -9.062 1.33 12 O 1.05% 1 D:x2-y2 -5.054 1.40 20 Ru -12.130 2.00 29 A 19.10% 1 P:y -9.062 1.33 10 O 16.16% 1 P:x -9.062 1.33 15 O 10.18% 1 P:x -9.062 1.33 12 O 7.37% 1 P:y -5.259 0.67 2 C 5.96% 1 P:x -5.259 0.67 7 C 4.90% 1 P:z -9.062 1.33 10 O 3.71% 1 P:x -5.259 0.67 4 C 2.94% 1 P:x -5.259 0.67 5 C 2.91% 1 S -13.644 2.00 5 C 2.66% 1 P:z -5.259 0.67 2 C 2.60% 1 P:x -9.062 1.33 13 O 2.37% 1 P:y -9.062 1.33 13 O 1.41% 1 P:z -9.062 1.33 15 O 1.36% 1 P:y -9.062 1.33 11 O 1.16% 1 D:xy -5.054 1.40 21 Ru 1.14% 1 P:z -9.062 1.33 12 O 1.03% 1 D:z2 -5.054 1.40 21 Ru -12.049 2.00 30 A 23.82% 1 P:x -9.062 1.33 11 O 16.75% 1 P:x -9.062 1.33 10 O 9.31% 1 P:x -5.259 0.67 3 C 8.03% 1 P:y -9.062 1.33 11 O 6.06% 1 P:x -5.259 0.67 2 C 4.59% 1 P:z -9.062 1.33 10 O 3.67% 1 P:z -9.062 1.33 11 O 3.51% 1 P:y -5.259 0.67 3 C 2.42% 1 P:x -5.259 0.67 1 C 1.94% 1 P:z -5.259 0.67 2 C 1.88% 1 S -13.644 2.00 1 C 1.62% 1 P:x -9.062 1.33 14 O 1.24% 1 P:y -9.062 1.33 10 O 1.22% 1 P:y -9.062 1.33 14 O 1.19% 1 P:x -9.062 1.33 15 O 1.17% 1 P:z -5.259 0.67 3 C 1.03% 1 D:x2-y2 -5.054 1.40 20 Ru -11.992 2.00 31 A 15.21% 1 P:y -9.062 1.33 11 O 10.95% 1 P:y -9.062 1.33 15 O 6.74% 1 P:x -9.062 1.33 10 O 6.54% 1 P:y -5.259 0.67 3 C 4.66% 1 P:x -9.062 1.33 11 O 4.40% 1 P:y -5.259 0.67 7 C 4.23% 1 P:x -9.062 1.33 12 O 3.71% 1 P:z -9.062 1.33 14 O 3.64% 1 P:y -9.062 1.33 10 O 3.28% 1 P:z -9.062 1.33 13 O 3.28% 1 P:y -9.062 1.33 12 O 3.04% 1 P:x -9.062 1.33 13 O 2.93% 1 P:z -5.259 0.67 5 C 2.10% 1 P:x -5.259 0.67 4 C 1.86% 1 P:y -5.259 0.67 2 C 1.78% 1 P:x -5.259 0.67 3 C 1.70% 1 P:x -5.259 0.67 2 C 1.64% 1 P:z -5.259 0.67 1 C 1.32% 1 P:z -9.062 1.33 11 O 1.24% 1 P:y -5.259 0.67 5 C 1.11% 1 P:z -9.062 1.33 12 O -11.860 2.00 32 A 30.48% 1 P:y -9.062 1.33 13 O 17.22% 1 P:y -5.259 0.67 5 C 13.38% 1 P:z -9.062 1.33 13 O 5.61% 1 P:z -5.259 0.67 5 C 3.51% 1 P:x -9.062 1.33 13 O 3.03% 1 P:x -5.259 0.67 9 C 2.79% 1 P:y -9.062 1.33 12 O 2.22% 1 P:z -5.259 0.67 8 C 1.97% 1 P:x -9.062 1.33 15 O 1.76% 1 S -6.532 1.00 24 H 1.35% 1 P:x -5.259 0.67 6 C 1.28% 1 D:x2-y2 -5.054 1.40 21 Ru 1.20% 1 P:z -9.062 1.33 14 O 1.14% 1 S -6.532 1.00 28 H -11.832 2.00 33 A 20.16% 1 P:z -9.062 1.33 14 O 10.26% 1 P:y -9.062 1.33 13 O 9.92% 1 P:z -9.062 1.33 13 O 9.44% 1 P:z -5.259 0.67 1 C 6.71% 1 P:x -9.062 1.33 13 O 5.33% 1 P:y -5.259 0.67 5 C 5.19% 1 P:z -5.259 0.67 5 C 3.93% 1 P:x -9.062 1.33 10 O 3.71% 1 P:x -9.062 1.33 15 O 2.35% 1 P:x -5.259 0.67 5 C 2.33% 1 P:x -9.062 1.33 12 O 1.59% 1 P:z -9.062 1.33 12 O 1.28% 1 P:x -5.259 0.67 4 C 1.22% 1 P:x -9.062 1.33 11 O 1.06% 1 P:z -9.062 1.33 11 O -11.808 2.00 34 A 53.67% 1 P:y -9.062 1.33 14 O 23.57% 1 P:y -5.259 0.67 1 C 4.37% 1 P:x -9.062 1.33 14 O 2.81% 1 P:x -5.259 0.67 1 C 1.85% 1 D:xy -5.054 1.40 20 Ru 1.49% 1 P:z -9.062 1.33 14 O 1.26% 1 P:x -9.062 1.33 10 O -11.744 2.00 35 A 23.24% 1 P:z -9.062 1.33 14 O 10.58% 1 P:z -9.062 1.33 13 O 9.97% 1 P:z -5.259 0.67 1 C 7.32% 1 P:y -9.062 1.33 11 O 7.30% 1 P:x -9.062 1.33 11 O 5.81% 1 P:x -9.062 1.33 15 O 5.67% 1 P:y -9.062 1.33 15 O 3.98% 1 P:z -5.259 0.67 5 C 2.65% 1 P:x -9.062 1.33 10 O 2.49% 1 P:x -5.259 0.67 3 C 1.95% 1 P:y -5.259 0.67 7 C 1.54% 1 P:x -9.062 1.33 13 O 1.49% 1 P:y -9.062 1.33 13 O 1.46% 1 P:x -5.259 0.67 5 C 1.34% 1 P:y -5.259 0.67 3 C 1.07% 1 P:x -9.062 1.33 14 O -11.465 2.00 36 A 11.22% 1 P:z -5.259 0.67 8 C 9.61% 1 P:x -5.259 0.67 9 C 7.11% 1 P:y -5.259 0.67 6 C 6.76% 1 P:z -9.062 1.33 13 O 6.12% 1 P:z -5.259 0.67 9 C 4.88% 1 S -6.532 1.00 25 H 4.57% 1 S -6.532 1.00 28 H 4.50% 1 P:y -9.062 1.33 13 O 4.17% 1 P:x -5.259 0.67 6 C 4.05% 1 S -6.532 1.00 29 H 3.75% 1 S -6.532 1.00 24 H 3.56% 1 S -6.532 1.00 22 H 3.17% 1 S -6.532 1.00 27 H 2.78% 1 S -6.532 1.00 23 H 2.17% 1 P:y -5.259 0.67 9 C 1.87% 1 P:z -5.259 0.67 5 C 1.70% 1 P:x -9.062 1.33 15 O 1.52% 1 P:z -9.062 1.33 15 O 1.42% 1 S -13.644 2.00 4 C 1.28% 1 S -13.644 2.00 7 C 1.26% 1 P:y -5.259 0.67 5 C 1.14% 1 P:x -9.062 1.33 12 O 1.06% 1 P:z -5.259 0.67 4 C -11.059 2.00 37 A 9.24% 1 S -13.644 2.00 3 C 8.72% 1 S -6.532 1.00 26 H 8.42% 1 S -13.644 2.00 2 C 5.92% 1 P:z -7.718 1.67 19 Br 4.41% 1 P:z -5.259 0.67 3 C 4.18% 1 P:y -7.718 1.67 19 Br 3.74% 1 P:z -5.259 0.67 2 C 3.19% 1 P:x -7.718 1.67 19 Br 3.06% 1 S -13.644 2.00 4 C 2.97% 1 S -13.644 2.00 7 C 2.86% 1 P:z -9.062 1.33 11 O 2.62% 1 P:x -5.259 0.67 6 C -2.43% 1 P:z -0.064 0.00 20 Ru 2.28% 1 P:z -9.062 1.33 14 O 2.20% 1 P:x -5.259 0.67 9 C 2.08% 1 P:z -9.062 1.33 10 O 2.05% 1 P:z -7.718 1.67 18 Br 2.04% 1 S -6.532 1.00 24 H 1.93% 1 P:z -5.259 0.67 8 C 1.92% 1 S -19.913 2.00 19 Br 1.72% 1 P:x -7.718 1.67 18 Br 1.49% 1 P:z -5.259 0.67 4 C 1.34% 1 P:y -7.718 1.67 18 Br 1.24% 1 P:y -9.062 1.33 10 O 1.20% 1 P:z -5.259 0.67 7 C 1.10% 1 P:y -9.062 1.33 13 O -1.09% 1 P:z -0.064 0.00 21 Ru 1.05% 1 S -6.532 1.00 28 H 1.02% 1 P:z -9.062 1.33 15 O -10.982 2.00 38 A 20.48% 1 P:y -5.259 0.67 8 C 11.84% 1 P:y -5.259 0.67 9 C 11.57% 1 S -6.532 1.00 27 H 7.98% 1 S -6.532 1.00 28 H 7.46% 1 P:z -5.259 0.67 6 C 5.87% 1 S -6.532 1.00 22 H 5.32% 1 S -6.532 1.00 24 H 2.80% 1 P:y -5.259 0.67 6 C 2.10% 1 P:x -5.259 0.67 6 C 1.95% 1 S -13.644 2.00 7 C 1.76% 1 P:y -9.062 1.33 15 O -1.55% 2 P:y 4.579 0.00 8 C 1.33% 1 D:xy -5.054 1.40 21 Ru 1.27% 1 P:x -5.259 0.67 9 C 1.11% 1 S -6.532 1.00 23 H 1.08% 1 S -6.532 1.00 25 H 1.07% 1 P:z -5.259 0.67 7 C 1.06% 1 P:y -7.718 1.67 18 Br -10.881 2.00 39 A 12.48% 1 S -13.644 2.00 3 C 12.14% 1 S -13.644 2.00 2 C 8.09% 1 S -13.644 2.00 7 C 7.59% 1 P:z -5.259 0.67 3 C 7.32% 1 S -13.644 2.00 4 C 5.37% 1 P:z -5.259 0.67 2 C 4.88% 1 P:z -5.259 0.67 7 C 3.88% 1 P:z -5.259 0.67 4 C 3.37% 1 P:z -9.062 1.33 10 O -3.08% 1 P:z -0.064 0.00 20 Ru 2.80% 1 S -6.532 1.00 26 H -2.80% 1 P:z -0.064 0.00 21 Ru 2.74% 1 P:z -9.062 1.33 11 O 2.45% 1 P:z -9.062 1.33 15 O 2.21% 1 P:z -7.718 1.67 19 Br 2.00% 1 P:z -9.062 1.33 14 O 1.61% 1 P:z -9.062 1.33 12 O 1.61% 1 P:z -9.062 1.33 13 O 1.39% 1 P:x -5.259 0.67 6 C 1.30% 1 P:y -5.259 0.67 2 C 1.30% 1 P:y -9.062 1.33 11 O 1.27% 1 P:y -7.718 1.67 19 Br 1.17% 1 P:x -7.718 1.67 19 Br -10.843 2.00 40 A 17.00% 1 S -6.532 1.00 26 H 14.25% 1 P:z -7.718 1.67 19 Br 8.33% 1 P:y -7.718 1.67 19 Br 8.05% 1 S -13.644 2.00 7 C 7.74% 1 S -13.644 2.00 4 C 5.86% 1 P:x -7.718 1.67 19 Br 4.22% 1 P:z -5.259 0.67 7 C 3.97% 1 S -19.913 2.00 19 Br 3.92% 1 P:z -5.259 0.67 4 C 2.70% 2 S 2.395 0.00 26 H -2.60% 1 P:z -0.064 0.00 21 Ru 2.17% 1 P:z -9.062 1.33 13 O 2.08% 1 P:z -9.062 1.33 12 O 1.92% 1 P:z -9.062 1.33 15 O 1.70% 1 P:y -7.718 1.67 18 Br 1.29% 1 P:x -7.718 1.67 18 Br 1.20% 1 P:y -5.259 0.67 6 C 1.20% 1 S -6.532 1.00 22 H 1.18% 1 P:z -5.259 0.67 6 C -10.250 2.00 41 A 16.40% 1 P:x -5.259 0.67 8 C 13.34% 1 P:x -5.259 0.67 6 C 12.15% 1 P:z -5.259 0.67 9 C 8.76% 1 S -6.532 1.00 25 H 7.57% 1 S -6.532 1.00 23 H 4.91% 1 S -6.532 1.00 22 H 3.86% 1 S -6.532 1.00 24 H 3.73% 1 P:y -5.259 0.67 6 C 3.30% 1 S -6.532 1.00 28 H 3.18% 1 S -6.532 1.00 27 H 2.17% 1 P:x -5.259 0.67 9 C 2.07% 1 P:y -5.259 0.67 9 C 1.64% 1 P:y -5.259 0.67 8 C 1.33% 1 P:z -5.259 0.67 6 C 1.32% 1 S -13.644 2.00 4 C 1.25% 1 S -13.644 2.00 7 C 1.13% 2 P:x 4.579 0.00 8 C 1.03% 1 P:y -9.062 1.33 13 O 1.00% 1 D:yz -5.054 1.40 21 Ru -9.785 2.00 42 A 13.26% 1 P:y -5.259 0.67 6 C 12.85% 1 S -6.532 1.00 22 H 9.89% 1 P:y -5.259 0.67 8 C 9.35% 1 S -6.532 1.00 23 H 8.81% 1 S -6.532 1.00 27 H 7.58% 1 P:y -7.718 1.67 18 Br 7.40% 1 S -6.532 1.00 25 H 6.06% 1 P:z -5.259 0.67 6 C 3.80% 1 P:z -5.259 0.67 8 C 1.80% 1 P:x -5.259 0.67 8 C 1.68% 1 P:x -5.259 0.67 6 C 1.28% 1 D:yz -5.054 1.40 20 Ru 1.23% 1 P:z -7.718 1.67 18 Br -9.230 2.00 43 A 26.21% 1 P:y -7.718 1.67 18 Br 11.15% 1 P:z -7.718 1.67 18 Br 10.39% 1 D:yz -5.054 1.40 20 Ru 9.91% 1 D:x2-y2 -5.054 1.40 20 Ru 8.01% 1 P:y -7.718 1.67 17 Br 5.29% 1 S -4.246 1.00 20 Ru 2.65% 1 S -6.532 1.00 27 H 2.39% 1 P:z -7.718 1.67 17 Br 2.16% 1 P:y -5.259 0.67 6 C 2.09% 1 P:y -5.259 0.67 8 C 1.76% 1 P:z -5.259 0.67 8 C 1.36% 1 P:x -7.718 1.67 18 Br 1.34% 1 S -6.532 1.00 22 H 1.30% 1 S -6.532 1.00 25 H 1.29% 1 D:z2 -5.054 1.40 20 Ru 1.19% 1 S -6.532 1.00 23 H -8.899 2.00 44 A 14.41% 1 S -6.532 1.00 28 H 12.66% 1 P:z -5.259 0.67 6 C 11.59% 1 P:z -5.259 0.67 8 C 10.22% 1 P:x -7.718 1.67 18 Br 10.18% 1 S -6.532 1.00 24 H 9.80% 1 P:z -5.259 0.67 9 C 2.60% 2 P:z 4.579 0.00 9 C 2.07% 1 P:y -5.259 0.67 8 C 1.98% 1 P:y -5.259 0.67 6 C 1.92% 1 D:yz -5.054 1.40 21 Ru 1.79% 1 P:y -5.259 0.67 9 C 1.75% 1 S -6.532 1.00 25 H 1.66% 1 P:x -7.718 1.67 16 Br 1.65% 1 D:xy -5.054 1.40 20 Ru 1.47% 2 P:z 4.579 0.00 6 C -8.886 2.00 45 A 11.12% 1 S -6.532 1.00 29 H 10.59% 1 P:x -5.259 0.67 9 C 9.20% 1 P:x -5.259 0.67 8 C 8.76% 1 S -6.532 1.00 23 H 7.28% 1 S -6.532 1.00 25 H 7.23% 1 P:x -5.259 0.67 6 C 5.20% 1 P:x -7.718 1.67 18 Br 3.25% 1 D:yz -5.054 1.40 21 Ru 2.56% 2 P:x 4.579 0.00 9 C 2.45% 1 S -6.532 1.00 24 H 2.22% 1 D:xy -5.054 1.40 21 Ru 2.17% 1 D:xy -5.054 1.40 20 Ru 2.15% 1 P:x -7.718 1.67 16 Br 2.04% 1 P:y -7.718 1.67 18 Br 1.82% 1 P:z -7.718 1.67 18 Br 1.81% 1 P:z -5.259 0.67 6 C 1.65% 1 P:y -7.718 1.67 16 Br 1.57% 1 D:x2-y2 -5.054 1.40 21 Ru 1.54% 1 S -6.532 1.00 28 H 1.01% 1 P:z -5.259 0.67 9 C -8.865 2.00 46 A 25.48% 1 P:x -7.718 1.67 18 Br 6.86% 1 S -6.532 1.00 24 H 6.09% 1 D:xy -5.054 1.40 20 Ru 4.67% 1 P:x -5.259 0.67 6 C 4.64% 1 P:y -7.718 1.67 18 Br 4.46% 1 P:x -5.259 0.67 9 C 3.70% 1 P:x -5.259 0.67 8 C 3.33% 1 P:x -7.718 1.67 16 Br 2.63% 1 S -6.532 1.00 28 H 2.48% 1 P:z -7.718 1.67 18 Br 2.17% 1 S -6.532 1.00 29 H 2.06% 1 P:z -5.259 0.67 8 C 2.06% 1 S -6.532 1.00 23 H 1.87% 1 D:xz -5.054 1.40 20 Ru 1.80% 1 P:y -5.259 0.67 8 C 1.73% 1 P:y -7.718 1.67 16 Br 1.71% 1 S -6.532 1.00 25 H 1.68% 1 P:z -5.259 0.67 6 C 1.63% 1 S -13.644 2.00 5 C 1.17% 1 P:y -9.062 1.33 14 O 1.13% 1 P:z -7.718 1.67 16 Br 1.11% 1 P:z -5.259 0.67 9 C 1.07% 1 S -4.246 1.00 21 Ru 1.04% 1 P:y -7.718 1.67 17 Br -8.409 2.00 47 A 20.43% 1 P:z -7.718 1.67 18 Br 9.51% 1 D:xz -5.054 1.40 21 Ru 9.22% 1 D:z2 -5.054 1.40 20 Ru 9.09% 1 D:yz -5.054 1.40 20 Ru 6.00% 1 D:x2-y2 -5.054 1.40 21 Ru 4.94% 1 P:y -7.718 1.67 18 Br 3.33% 1 D:xy -5.054 1.40 20 Ru 2.85% 1 D:z2 -5.054 1.40 21 Ru 2.61% 1 P:x -7.718 1.67 18 Br 2.21% 1 P:z -7.718 1.67 19 Br 2.14% 1 P:z -9.062 1.33 13 O 1.89% 1 P:y -9.062 1.33 10 O 1.84% 1 P:y -9.062 1.33 11 O 1.69% 1 P:x -9.062 1.33 15 O 1.62% 1 D:yz -5.054 1.40 21 Ru 1.57% 1 P:z -7.718 1.67 17 Br 1.24% 1 D:x2-y2 -5.054 1.40 20 Ru 1.23% 1 P:x -9.062 1.33 12 O 1.08% 1 P:y -7.718 1.67 16 Br 1.01% 1 P:x -7.718 1.67 19 Br -8.316 2.00 48 A 33.63% 1 P:y -7.718 1.67 16 Br 9.58% 1 P:x -7.718 1.67 16 Br 6.86% 1 D:x2-y2 -5.054 1.40 20 Ru 5.43% 1 P:y -7.718 1.67 17 Br 4.46% 1 D:xy -5.054 1.40 21 Ru 4.16% 1 D:xy -5.054 1.40 20 Ru 3.45% 1 D:yz -5.054 1.40 21 Ru 2.63% 1 D:yz -5.054 1.40 20 Ru 2.39% 1 P:x -7.718 1.67 18 Br 2.02% 1 P:x -9.062 1.33 10 O 1.73% 1 P:x -7.718 1.67 17 Br 1.65% 1 D:z2 -5.054 1.40 21 Ru 1.61% 1 D:x2-y2 -5.054 1.40 21 Ru 1.55% 1 S -4.246 1.00 21 Ru 1.48% 1 S -13.644 2.00 1 C 1.16% 1 S -4.246 1.00 20 Ru 1.09% 1 D:z2 -5.054 1.40 20 Ru -8.197 2.00 49 A 43.45% 1 D:xz -5.054 1.40 20 Ru 7.84% 1 P:z -7.718 1.67 16 Br 6.79% 1 P:x -7.718 1.67 16 Br 6.33% 1 P:z -9.062 1.33 14 O 5.36% 1 P:x -9.062 1.33 11 O 4.17% 1 D:yz -5.054 1.40 20 Ru 2.95% 1 P:x -9.062 1.33 10 O 2.78% 1 D:xy -5.054 1.40 20 Ru 2.47% 1 D:x2-y2 -5.054 1.40 20 Ru 1.82% 1 D:z2 -5.054 1.40 20 Ru 1.38% 1 P:x -5.259 0.67 3 C 1.12% 1 D:xy -5.054 1.40 21 Ru 1.10% 1 P:z -5.259 0.67 1 C 1.03% 1 D:z2 -5.054 1.40 21 Ru -8.005 2.00 50 A 14.43% 1 D:xz -5.054 1.40 21 Ru 13.09% 1 P:x -7.718 1.67 16 Br 10.22% 1 D:x2-y2 -5.054 1.40 20 Ru 8.75% 1 P:z -7.718 1.67 17 Br 6.46% 1 P:y -7.718 1.67 18 Br 6.31% 1 P:y -7.718 1.67 17 Br 5.26% 1 D:z2 -5.054 1.40 21 Ru 4.69% 1 D:z2 -5.054 1.40 20 Ru 3.36% 1 D:yz -5.054 1.40 21 Ru 2.96% 1 P:z -9.062 1.33 13 O 1.96% 1 P:x -7.718 1.67 17 Br 1.91% 1 P:y -9.062 1.33 10 O 1.81% 1 D:xy -5.054 1.40 20 Ru 1.70% 1 P:y -0.064 0.00 20 Ru 1.49% 1 P:x -9.062 1.33 12 O 1.32% 1 S -13.644 2.00 1 C 1.01% 1 P:z -7.718 1.67 16 Br -7.881 2.00 51 A 12.63% 1 D:x2-y2 -5.054 1.40 21 Ru 10.92% 1 P:y -7.718 1.67 17 Br 8.48% 1 D:yz -5.054 1.40 20 Ru 8.14% 1 D:xz -5.054 1.40 21 Ru 7.78% 1 D:z2 -5.054 1.40 20 Ru 7.34% 1 P:x -7.718 1.67 16 Br 5.26% 1 P:y -7.718 1.67 18 Br 4.55% 1 P:x -7.718 1.67 17 Br 4.16% 1 D:xy -5.054 1.40 20 Ru 2.55% 1 P:x -7.718 1.67 18 Br 2.46% 1 D:z2 -5.054 1.40 21 Ru 2.03% 1 P:y -9.062 1.33 11 O 1.85% 1 P:y -0.064 0.00 20 Ru 1.73% 1 P:z -9.062 1.33 13 O 1.59% 1 P:z -7.718 1.67 18 Br 1.57% 1 P:x -9.062 1.33 15 O 1.13% 1 P:y -9.062 1.33 14 O 1.08% 1 D:x2-y2 -5.054 1.40 20 Ru -7.550 2.00 52 A 21.90% 1 P:x -7.718 1.67 16 Br 12.72% 1 P:y -7.718 1.67 17 Br 10.49% 1 P:x -7.718 1.67 18 Br 8.73% 1 P:z -7.718 1.67 18 Br 5.53% 1 D:yz -5.054 1.40 21 Ru 5.23% 1 P:y -7.718 1.67 18 Br 5.06% 1 P:z -7.718 1.67 17 Br 2.60% 1 D:xy -5.054 1.40 21 Ru 2.20% 1 D:z2 -5.054 1.40 20 Ru 1.92% 1 P:y -7.718 1.67 16 Br 1.58% 1 D:x2-y2 -5.054 1.40 21 Ru 1.47% 1 S -6.532 1.00 27 H 1.38% 1 P:x -7.718 1.67 17 Br 1.37% 1 P:y -5.259 0.67 9 C 1.22% 1 S -13.644 2.00 1 C 1.15% 1 P:y -0.064 0.00 20 Ru -7.354 2.00 53 A 18.01% 1 D:xy -5.054 1.40 20 Ru 8.97% 1 D:x2-y2 -5.054 1.40 20 Ru 5.37% 1 P:y -7.718 1.67 17 Br 5.30% 1 P:x -7.718 1.67 17 Br 5.04% 1 P:x -7.718 1.67 18 Br 4.88% 1 D:xz -5.054 1.40 20 Ru 4.25% 1 D:yz -5.054 1.40 21 Ru 4.20% 1 P:y -7.718 1.67 18 Br 3.45% 1 P:y -5.259 0.67 9 C 3.25% 1 S -4.246 1.00 21 Ru 3.06% 1 P:y -9.062 1.33 14 O 2.86% 1 P:y -7.718 1.67 16 Br 2.79% 1 P:z -7.718 1.67 18 Br 2.65% 1 D:z2 -5.054 1.40 20 Ru 2.10% 1 D:xz -5.054 1.40 21 Ru 2.08% 1 D:yz -5.054 1.40 20 Ru 2.06% 1 S -6.532 1.00 27 H 2.01% 1 D:xy -5.054 1.40 21 Ru 1.32% 1 P:y -5.259 0.67 1 C 1.12% 1 P:z -7.718 1.67 19 Br 1.03% 1 D:x2-y2 -5.054 1.40 21 Ru 1.00% 1 D:z2 -5.054 1.40 21 Ru -7.286 2.00 54 A 32.67% 1 D:yz -5.054 1.40 21 Ru 13.35% 1 D:z2 -5.054 1.40 21 Ru 9.82% 1 P:z -7.718 1.67 16 Br 8.38% 1 D:xy -5.054 1.40 21 Ru 3.67% 1 D:xz -5.054 1.40 20 Ru 3.56% 1 P:y -9.062 1.33 12 O 3.45% 1 P:y -9.062 1.33 15 O 2.43% 1 D:xz -5.054 1.40 21 Ru 2.16% 1 P:y -5.259 0.67 4 C 1.91% 1 D:x2-y2 -5.054 1.40 21 Ru 1.82% 1 P:y -5.259 0.67 7 C 1.77% 1 P:y -7.718 1.67 19 Br 1.44% 1 P:y -5.259 0.67 6 C 1.39% 1 S -6.532 1.00 22 H -7.143 2.00 55 A 22.24% 1 P:z -7.718 1.67 18 Br 11.30% 1 P:x -7.718 1.67 18 Br 11.26% 1 P:x -7.718 1.67 19 Br 9.03% 1 P:z -7.718 1.67 19 Br 6.38% 1 P:y -7.718 1.67 19 Br 6.33% 1 D:xy -5.054 1.40 20 Ru 4.70% 1 P:z -7.718 1.67 17 Br 3.52% 1 D:z2 -5.054 1.40 20 Ru 3.49% 1 D:xz -5.054 1.40 21 Ru 2.95% 1 D:yz -5.054 1.40 20 Ru 2.39% 1 P:x -7.718 1.67 16 Br 2.06% 1 P:x -7.718 1.67 17 Br 1.82% 1 D:z2 -5.054 1.40 21 Ru 1.82% 1 P:y -7.718 1.67 18 Br -7.117 2.00 56 A 55.82% 1 P:y -7.718 1.67 19 Br 17.82% 1 P:z -7.718 1.67 19 Br 13.43% 1 P:x -7.718 1.67 19 Br 1.90% 1 P:z -7.718 1.67 18 Br 1.31% 1 D:yz -5.054 1.40 21 Ru 1.24% 1 P:y -7.718 1.67 18 Br 1.24% 1 P:y 11.052 0.00 26 H -7.092 2.00 57 A 48.10% 1 P:x -7.718 1.67 19 Br 25.36% 1 P:z -7.718 1.67 19 Br 9.48% 1 P:z -7.718 1.67 18 Br 4.15% 1 P:y -7.718 1.67 19 Br 1.87% 1 P:z -7.718 1.67 17 Br 1.78% 1 D:z2 -5.054 1.40 20 Ru 1.31% 1 P:y -7.718 1.67 18 Br 1.10% 1 D:yz -5.054 1.40 20 Ru -6.854 2.00 58 A 30.88% 1 D:xy -5.054 1.40 21 Ru 27.24% 1 D:x2-y2 -5.054 1.40 21 Ru 6.86% 1 P:y -9.062 1.33 13 O 5.11% 1 D:xz -5.054 1.40 21 Ru 3.61% 1 P:y -5.259 0.67 5 C 3.14% 1 P:x -7.718 1.67 16 Br 2.47% 1 S -6.532 1.00 29 H 1.76% 1 P:y -7.718 1.67 18 Br 1.64% 1 P:x -7.718 1.67 18 Br 1.43% 1 P:y -5.259 0.67 9 C 1.29% 1 P:y -7.718 1.67 19 Br 1.03% 1 P:x -9.062 1.33 13 O -6.494 2.00 59 A 53.55% 1 P:z -7.718 1.67 16 Br 13.03% 1 P:y -7.718 1.67 16 Br 10.15% 1 D:yz -5.054 1.40 21 Ru 4.07% 1 P:x -7.718 1.67 16 Br 3.16% 1 D:xz -5.054 1.40 20 Ru 1.66% 1 P:y -5.259 0.67 9 C 1.44% 1 D:z2 -5.054 1.40 21 Ru 1.24% 1 D:xz -5.054 1.40 21 Ru -6.433 2.00 60 A 24.22% 1 P:y -7.718 1.67 16 Br 16.81% 1 P:z -7.718 1.67 16 Br 15.45% 1 P:y -5.259 0.67 9 C 8.69% 1 D:xy -5.054 1.40 21 Ru 4.19% 1 D:xy -5.054 1.40 20 Ru 2.80% 1 S -6.532 1.00 22 H 2.38% 1 S -6.532 1.00 27 H 2.20% 1 P:z -5.259 0.67 9 C 2.18% 1 D:xz -5.054 1.40 20 Ru 2.14% 1 P:y -0.064 0.00 21 Ru 1.69% 1 P:y -7.718 1.67 17 Br 1.50% 1 P:y -5.259 0.67 6 C 1.26% 1 P:y -7.718 1.67 18 Br 1.04% 1 D:z2 -5.054 1.40 21 Ru -5.960 2.00 61 A 63.62% 1 P:z -7.718 1.67 17 Br 13.75% 1 P:y -7.718 1.67 17 Br 6.38% 1 D:z2 -5.054 1.40 20 Ru 5.10% 1 D:yz -5.054 1.40 20 Ru 3.15% 1 P:x -7.718 1.67 17 Br 1.70% 1 D:x2-y2 -5.054 1.40 20 Ru 1.30% 1 P:z -7.718 1.67 18 Br -5.915 2.00 62 A 71.34% 1 P:x -7.718 1.67 17 Br 8.72% 1 D:xy -5.054 1.40 20 Ru 6.82% 1 P:y -7.718 1.67 17 Br 2.81% 1 D:xz -5.054 1.40 20 Ru 2.41% 1 D:x2-y2 -5.054 1.40 20 Ru 1.76% 1 P:x -7.718 1.67 16 Br -4.054 0.00 63 A 15.27% 1 D:x2-y2 -5.054 1.40 20 Ru 9.95% 1 D:yz -5.054 1.40 20 Ru 6.73% 1 P:y -7.718 1.67 17 Br 4.29% 1 P:x -5.259 0.67 4 C 4.19% 1 P:x -5.259 0.67 7 C 3.39% 1 P:x -0.064 0.00 21 Ru 3.38% 1 P:x -7.718 1.67 16 Br 3.37% 1 P:z -7.718 1.67 18 Br 3.32% 1 P:y -7.718 1.67 18 Br 3.28% 1 D:x2-y2 -5.054 1.40 21 Ru 2.47% 1 P:z -7.718 1.67 17 Br 2.42% 1 D:xy -5.054 1.40 20 Ru 2.33% 1 P:x -7.718 1.67 18 Br 2.04% 1 S -13.644 2.00 1 C 2.04% 1 P:x -9.062 1.33 12 O 1.97% 1 P:x -9.062 1.33 15 O 1.95% 1 P:x -7.718 1.67 17 Br 1.80% 1 P:x -5.259 0.67 2 C 1.74% 1 S -4.246 1.00 20 Ru 1.60% 1 P:x -0.064 0.00 20 Ru 1.50% 1 P:x -5.259 0.67 3 C 1.32% 1 P:y -5.259 0.67 9 C 1.17% 1 D:xy -5.054 1.40 21 Ru 1.09% 2 D:x2-y2 5.217 0.00 20 Ru -3.645 0.00 64 A 10.77% 1 P:x -5.259 0.67 7 C 10.24% 1 P:x -5.259 0.67 4 C 7.67% 1 P:y -7.718 1.67 18 Br 7.06% 1 P:y -7.718 1.67 17 Br 6.25% 1 D:yz -5.054 1.40 20 Ru 5.51% 1 D:x2-y2 -5.054 1.40 21 Ru 5.43% 1 D:x2-y2 -5.054 1.40 20 Ru 4.88% 1 P:x -9.062 1.33 15 O 4.67% 1 P:x -9.062 1.33 12 O 3.92% 1 P:x -0.064 0.00 21 Ru 2.51% 1 P:y -5.259 0.67 9 C 2.31% 1 P:x -7.718 1.67 18 Br 2.21% 1 P:y -7.718 1.67 16 Br 2.16% 1 D:xy -5.054 1.40 21 Ru 2.07% 1 D:xy -5.054 1.40 20 Ru 2.01% 1 D:xz -5.054 1.40 21 Ru 1.87% 1 S -13.644 2.00 5 C 1.83% 1 P:z -7.718 1.67 17 Br 1.44% 1 P:z -5.259 0.67 7 C 1.07% 1 P:z -5.259 0.67 4 C -3.479 0.00 65 A 18.28% 1 P:y -5.259 0.67 7 C 16.34% 1 P:y -5.259 0.67 4 C 8.01% 1 P:y -9.062 1.33 15 O 7.05% 1 P:y -9.062 1.33 12 O 5.76% 1 P:y -0.064 0.00 21 Ru 3.97% 1 P:y -7.718 1.67 16 Br 3.55% 1 D:z2 -5.054 1.40 21 Ru 3.05% 1 P:y -5.259 0.67 3 C 2.23% 1 P:y -5.259 0.67 2 C 2.12% 1 P:x -7.718 1.67 16 Br 2.06% 1 P:x -5.259 0.67 3 C 2.05% 1 D:x2-y2 -5.054 1.40 21 Ru 1.96% 1 P:y -5.259 0.67 5 C 1.69% 1 P:x -7.718 1.67 18 Br 1.33% 1 P:y -5.259 0.67 9 C 1.32% 1 P:x -5.259 0.67 2 C 1.26% 1 P:y -9.062 1.33 11 O 1.25% 1 S -4.246 1.00 21 Ru 1.19% 1 P:x -5.259 0.67 4 C -1.17% 2 P:y 9.417 0.00 15 O 1.12% 1 P:x -5.259 0.67 7 C 1.09% 1 D:yz -5.054 1.40 20 Ru 1.02% 1 P:y -9.062 1.33 10 O -3.158 0.00 66 A 10.26% 1 P:x -5.259 0.67 3 C 9.01% 1 P:x -5.259 0.67 2 C 8.83% 1 P:y -5.259 0.67 2 C 6.09% 1 P:y -5.259 0.67 3 C 5.16% 1 P:x -7.718 1.67 16 Br 4.96% 1 P:y -5.259 0.67 4 C 4.90% 1 D:z2 -5.054 1.40 20 Ru 4.62% 1 P:x -9.062 1.33 11 O 4.17% 1 P:y -9.062 1.33 10 O 3.77% 1 P:x -9.062 1.33 10 O 3.05% 1 P:y -7.718 1.67 16 Br 3.00% 1 D:yz -5.054 1.40 20 Ru 2.75% 1 P:y -5.259 0.67 7 C 2.66% 1 P:y -9.062 1.33 11 O 2.64% 1 P:x -0.064 0.00 20 Ru 2.22% 1 S -13.644 2.00 2 C 2.15% 1 P:y -9.062 1.33 12 O 2.11% 1 S -13.644 2.00 3 C 1.92% 1 P:y -0.064 0.00 20 Ru 1.50% 1 P:y -7.718 1.67 18 Br 1.35% 1 P:y -0.064 0.00 21 Ru 1.31% 1 D:xz -5.054 1.40 20 Ru 1.24% 1 P:y -9.062 1.33 15 O 1.10% 2 D:z2 5.217 0.00 20 Ru -3.011 0.00 67 A 14.85% 1 P:y -5.259 0.67 3 C 11.78% 1 P:y -5.259 0.67 2 C 8.65% 1 P:z -5.259 0.67 2 C 8.42% 1 P:x -5.259 0.67 3 C 6.75% 1 P:x -5.259 0.67 2 C 6.37% 1 P:y -9.062 1.33 11 O 6.15% 1 P:y -7.718 1.67 17 Br 4.92% 1 P:y -9.062 1.33 10 O 3.94% 1 P:z -9.062 1.33 10 O 3.66% 1 P:x -9.062 1.33 11 O 2.97% 1 P:y -0.064 0.00 20 Ru 2.82% 1 P:x -9.062 1.33 10 O 2.33% 1 P:z -5.259 0.67 3 C 2.07% 1 P:y -5.259 0.67 1 C 1.63% 1 D:yz -5.054 1.40 20 Ru 1.59% 1 P:z -7.718 1.67 17 Br 1.23% 1 P:x -0.064 0.00 20 Ru 1.07% 1 P:x -5.259 0.67 4 C 1.04% 1 P:z -0.064 0.00 20 Ru -1.03% 2 S 6.733 0.00 17 Br -2.460 0.00 68 A 14.06% 1 P:y -5.259 0.67 9 C 9.11% 1 D:x2-y2 -5.054 1.40 21 Ru 8.55% 1 P:y -5.259 0.67 7 C 8.03% 1 P:y -5.259 0.67 4 C 5.18% 1 D:z2 -5.054 1.40 21 Ru 3.99% 2 S 0.970 0.00 21 Ru 3.37% 1 P:x -5.259 0.67 7 C 3.36% 1 P:y -9.062 1.33 12 O 3.32% 1 P:y -9.062 1.33 15 O 2.98% 1 S -13.644 2.00 9 C 2.88% 1 P:y -5.259 0.67 5 C 2.83% 1 D:yz -5.054 1.40 21 Ru 2.41% 1 P:x -5.259 0.67 3 C 2.39% 1 P:z -5.259 0.67 9 C 2.22% 1 S -4.246 1.00 21 Ru -2.13% 2 P:y 4.579 0.00 9 C 2.05% 1 S -13.644 2.00 4 C 1.87% 1 S -13.644 2.00 7 C 1.74% 1 P:x -5.259 0.67 4 C 1.35% 1 P:x -5.259 0.67 2 C 1.35% 1 S -6.532 1.00 27 H 1.24% 1 P:x -9.062 1.33 15 O 1.20% 1 P:y -9.062 1.33 13 O 1.11% 1 P:x -5.259 0.67 9 C -2.321 0.00 69 A 9.32% 1 P:x -5.259 0.67 2 C 8.41% 1 S -13.644 2.00 1 C 8.02% 1 D:z2 -5.054 1.40 20 Ru 6.90% 1 P:x -5.259 0.67 3 C 5.74% 1 D:x2-y2 -5.054 1.40 20 Ru 4.42% 1 P:x -9.062 1.33 10 O 3.60% 1 D:xz -5.054 1.40 20 Ru 3.34% 1 S -13.644 2.00 2 C 3.29% 2 D:z2 5.217 0.00 20 Ru 3.27% 1 D:z2 -5.054 1.40 21 Ru 2.73% 1 S -13.644 2.00 3 C 2.62% 1 P:x -9.062 1.33 11 O 2.43% 1 P:y -5.259 0.67 4 C 2.11% 1 D:yz -5.054 1.40 20 Ru 1.99% 1 D:xy -5.054 1.40 20 Ru 1.55% 2 D:yz 5.217 0.00 20 Ru 1.47% 1 D:xz -5.054 1.40 21 Ru 1.47% 1 P:x -7.718 1.67 16 Br 1.44% 1 P:y -5.259 0.67 2 C 1.39% 1 P:x -5.259 0.67 4 C 1.34% 1 S -13.644 2.00 4 C 1.29% 2 D:xz 5.217 0.00 20 Ru 1.23% 1 P:y -5.259 0.67 7 C 1.20% 2 P:x 4.579 0.00 1 C 1.13% 2 D:z2 5.217 0.00 21 Ru 1.08% 1 P:y -5.259 0.67 9 C 1.07% 1 S -13.644 2.00 7 C 1.05% 1 P:y -9.062 1.33 12 O -2.269 0.00 70 A 17.50% 1 P:x -5.259 0.67 4 C 11.46% 1 S -13.644 2.00 5 C 7.21% 1 D:xy -5.054 1.40 21 Ru 6.54% 1 D:xz -5.054 1.40 21 Ru 6.23% 1 P:x -9.062 1.33 12 O 6.06% 1 D:z2 -5.054 1.40 21 Ru 5.29% 1 P:x -5.259 0.67 7 C 3.17% 1 D:x2-y2 -5.054 1.40 21 Ru 2.89% 1 S -13.644 2.00 4 C 2.68% 1 P:z -5.259 0.67 4 C 2.43% 1 P:x -9.062 1.33 15 O 2.07% 1 S -13.644 2.00 7 C 2.06% 1 D:z2 -5.054 1.40 20 Ru 1.91% 2 D:xz 5.217 0.00 21 Ru 1.83% 1 P:z -9.062 1.33 12 O 1.65% 1 P:z -5.259 0.67 5 C 1.57% 2 D:z2 5.217 0.00 21 Ru 1.48% 1 S -13.644 2.00 1 C 1.29% 1 P:y -5.259 0.67 9 C -1.19% 2 P:x 4.579 0.00 4 C -1.12% 2 S 11.729 0.00 5 C 1.04% 1 P:x -7.718 1.67 18 Br 1.00% 1 P:x -5.259 0.67 2 C -2.155 0.00 71 A 48.98% 1 P:z -5.259 0.67 5 C 19.35% 1 P:z -9.062 1.33 13 O 6.83% 1 P:x -5.259 0.67 5 C 5.64% 1 D:xz -5.054 1.40 21 Ru -3.20% 2 P:z 9.417 0.00 13 O 3.08% 1 P:x -9.062 1.33 13 O 2.79% 1 P:z -5.259 0.67 1 C 2.17% 1 P:z -0.064 0.00 21 Ru 1.60% 1 P:y -5.259 0.67 1 C 1.53% 1 P:y -5.259 0.67 5 C -1.51% 2 P:z 4.579 0.00 5 C 1.38% 1 S -13.644 2.00 7 C 1.14% 1 P:z -9.062 1.33 14 O 1.12% 1 D:z2 -5.054 1.40 21 Ru -2.127 0.00 72 A 46.94% 1 P:z -5.259 0.67 1 C 18.82% 1 P:z -9.062 1.33 14 O 9.17% 1 P:y -5.259 0.67 1 C 3.75% 1 P:z -5.259 0.67 5 C 3.72% 1 P:y -9.062 1.33 14 O -2.94% 2 P:z 9.417 0.00 14 O 2.80% 1 P:x -5.259 0.67 1 C 2.69% 1 D:xz -5.054 1.40 20 Ru 2.12% 1 P:x -5.259 0.67 3 C 1.49% 1 P:z -9.062 1.33 13 O -1.49% 2 P:z 4.579 0.00 1 C 1.37% 1 P:z -0.064 0.00 20 Ru 1.19% 1 P:x -5.259 0.67 2 C 1.18% 1 P:x -9.062 1.33 14 O 1.05% 1 S -13.644 2.00 3 C -2.029 0.00 73 A 14.26% 1 P:x -5.259 0.67 7 C 12.22% 1 P:x -5.259 0.67 4 C 8.70% 1 P:y -5.259 0.67 1 C 7.11% 1 P:y -5.259 0.67 7 C 5.31% 1 P:x -9.062 1.33 15 O 5.14% 1 P:y -5.259 0.67 3 C 5.08% 1 P:y -5.259 0.67 4 C 4.43% 1 P:x -9.062 1.33 12 O 3.67% 1 D:xz -5.054 1.40 21 Ru 3.32% 1 P:y -9.062 1.33 14 O 2.69% 1 P:y -9.062 1.33 15 O 2.33% 1 P:x -5.259 0.67 2 C 2.01% 1 D:yz -5.054 1.40 21 Ru 1.90% 1 P:y -9.062 1.33 11 O 1.80% 1 P:y -9.062 1.33 12 O 1.78% 1 D:xy -5.054 1.40 20 Ru 1.76% 1 P:y -5.259 0.67 2 C 1.48% 1 D:z2 -5.054 1.40 21 Ru 1.47% 1 P:x -5.259 0.67 3 C 1.18% 1 P:y -5.259 0.67 5 C 1.07% 1 D:x2-y2 -5.054 1.40 20 Ru 1.06% 2 D:xz 5.217 0.00 21 Ru -1.942 0.00 74 A 32.10% 1 P:y -5.259 0.67 1 C 12.54% 1 P:y -9.062 1.33 14 O 11.04% 1 P:z -5.259 0.67 1 C 9.21% 1 P:y -5.259 0.67 2 C 4.59% 1 D:xy -5.054 1.40 20 Ru 4.27% 1 P:z -9.062 1.33 14 O 3.39% 1 P:y -9.062 1.33 10 O 3.00% 1 D:xz -5.054 1.40 20 Ru 2.30% 1 P:x -5.259 0.67 1 C 2.10% 1 P:x -5.259 0.67 7 C -1.85% 2 P:y 9.417 0.00 14 O 1.82% 1 P:y -5.259 0.67 7 C 1.78% 1 P:y -5.259 0.67 4 C 1.64% 1 P:x -5.259 0.67 3 C 1.23% 1 P:z -5.259 0.67 2 C -1.18% 2 P:y 4.579 0.00 1 C 1.08% 1 P:x -5.259 0.67 2 C -1.859 0.00 75 A 36.32% 1 P:y -5.259 0.67 5 C 13.51% 1 P:y -9.062 1.33 13 O 5.60% 1 P:y -5.259 0.67 4 C 5.57% 1 P:x -5.259 0.67 5 C 5.02% 1 D:xy -5.054 1.40 21 Ru 4.99% 1 D:yz -5.054 1.40 21 Ru 4.21% 1 P:y -5.259 0.67 9 C 2.97% 1 D:xz -5.054 1.40 21 Ru -2.28% 2 P:y 9.417 0.00 13 O 2.27% 1 P:x -9.062 1.33 13 O 1.97% 1 P:y -9.062 1.33 12 O 1.93% 1 P:z -5.259 0.67 5 C 1.58% 1 P:x -5.259 0.67 3 C 1.57% 1 P:x -5.259 0.67 2 C -1.46% 2 P:y 4.579 0.00 5 C 1.39% 2 S 0.970 0.00 21 Ru 1.25% 1 S -13.644 2.00 9 C 1.19% 1 P:y -5.259 0.67 1 C 1.17% 1 P:x -5.259 0.67 4 C 1.08% 1 P:z -5.259 0.67 4 C 1.02% 1 P:x -5.259 0.67 7 C -1.842 0.00 76 A 16.25% 1 P:x -5.259 0.67 3 C 14.82% 1 P:x -5.259 0.67 2 C 11.80% 1 P:x -5.259 0.67 7 C 5.98% 1 P:x -9.062 1.33 11 O 5.80% 1 P:x -5.259 0.67 4 C 5.53% 1 P:x -9.062 1.33 10 O 5.41% 1 P:y -5.259 0.67 5 C 4.43% 1 P:x -9.062 1.33 15 O 4.10% 1 D:xz -5.054 1.40 20 Ru 3.28% 1 D:z2 -5.054 1.40 21 Ru 2.29% 1 P:x -9.062 1.33 12 O 2.04% 1 P:y -9.062 1.33 13 O 1.62% 1 D:xy -5.054 1.40 21 Ru 1.56% 1 P:z -5.259 0.67 5 C 1.42% 1 P:z -5.259 0.67 2 C 1.32% 2 D:xz 5.217 0.00 20 Ru -1.04% 2 P:x 9.417 0.00 11 O 1.04% 1 D:x2-y2 -5.054 1.40 20 Ru -1.789 0.00 77 A 10.48% 1 P:y -5.259 0.67 7 C 9.97% 1 P:x -5.259 0.67 3 C 8.25% 1 P:y -5.259 0.67 4 C 7.02% 1 P:x -5.259 0.67 7 C 6.70% 1 P:x -5.259 0.67 2 C 4.40% 1 P:y -5.259 0.67 3 C 4.37% 1 P:z -5.259 0.67 2 C 3.83% 1 P:y -9.062 1.33 15 O 3.66% 1 P:x -9.062 1.33 11 O 3.19% 1 P:y -5.259 0.67 2 C 3.13% 1 D:z2 -5.054 1.40 21 Ru 3.04% 1 D:yz -5.054 1.40 21 Ru 2.99% 1 P:y -9.062 1.33 12 O 2.85% 1 D:z2 -5.054 1.40 20 Ru 2.64% 1 P:x -9.062 1.33 15 O 2.44% 1 P:x -9.062 1.33 10 O 2.38% 1 P:x -5.259 0.67 4 C 2.13% 1 D:xz -5.054 1.40 20 Ru 1.56% 1 P:y -9.062 1.33 11 O 1.52% 1 P:z -9.062 1.33 10 O 1.48% 1 P:z -5.259 0.67 4 C 1.28% 1 D:xy -5.054 1.40 21 Ru 1.22% 1 P:y -5.259 0.67 5 C 1.19% 1 P:z -5.259 0.67 3 C 1.18% 1 P:y -9.062 1.33 10 O 1.12% 1 D:xy -5.054 1.40 20 Ru -1.683 0.00 78 A 22.71% 1 P:y -5.259 0.67 3 C 13.83% 1 P:y -5.259 0.67 7 C 13.25% 1 P:y -5.259 0.67 2 C 8.36% 1 P:y -9.062 1.33 11 O 7.96% 1 P:y -5.259 0.67 4 C 5.07% 1 P:y -9.062 1.33 15 O 4.95% 1 P:y -9.062 1.33 10 O 3.79% 1 D:z2 -5.054 1.40 20 Ru 3.51% 1 P:z -5.259 0.67 2 C 3.35% 1 D:yz -5.054 1.40 21 Ru 2.84% 1 D:yz -5.054 1.40 20 Ru 2.84% 1 P:y -9.062 1.33 12 O 2.39% 1 P:z -5.259 0.67 3 C -1.28% 2 P:y 9.417 0.00 11 O 1.21% 1 P:z -9.062 1.33 10 O -1.02% 2 P:y 4.579 0.00 3 C -0.805 0.00 79 A 58.33% 1 S -6.532 1.00 26 H 12.12% 1 P:z -7.718 1.67 19 Br -8.34% 2 S 6.733 0.00 19 Br 7.48% 1 P:y -7.718 1.67 19 Br 5.52% 1 P:x -7.718 1.67 19 Br 3.87% 2 S 2.395 0.00 26 H -2.87% 3 S 40.869 0.00 26 H 2.43% 2 S 0.970 0.00 20 Ru 2.39% 1 P:x -7.718 1.67 18 Br 2.39% 2 S 0.970 0.00 21 Ru 2.39% 1 S -19.913 2.00 19 Br -2.05% 2 P:z 3.833 0.00 19 Br 1.86% 1 D:yz 8.463 0.00 19 Br 1.33% 1 D:xz 8.463 0.00 19 Br -1.31% 2 P:y 3.833 0.00 18 Br 1.21% 1 P:y -7.718 1.67 18 Br 1.19% 1 P:z -7.718 1.67 18 Br 1.10% 2 S 2.395 0.00 27 H 1.02% 2 S 2.395 0.00 22 H -1.00% 2 S 6.733 0.00 18 Br -1.00% 2 P:x 3.833 0.00 18 Br -0.337 0.00 80 A 30.33% 2 S 0.970 0.00 21 Ru 15.93% 2 S 2.395 0.00 29 H 14.60% 2 S 2.395 0.00 27 H 14.18% 2 S 2.395 0.00 22 H 9.37% 1 S -6.532 1.00 29 H 7.91% 1 S -6.532 1.00 27 H 7.34% 1 S -6.532 1.00 22 H 5.06% 1 S -6.532 1.00 26 H 5.02% 2 S 2.395 0.00 24 H -4.75% 2 S 2.395 0.00 23 H -4.62% 2 P:y 4.579 0.00 9 C -4.14% 2 S 2.395 0.00 25 H 2.90% 1 S -4.246 1.00 21 Ru 2.76% 1 S -6.532 1.00 24 H -2.17% 2 S 11.729 0.00 6 C -2.13% 1 P:y -0.064 0.00 21 Ru -1.97% 1 S -6.532 1.00 23 H -1.77% 2 S 11.729 0.00 8 C -1.72% 2 P:z 4.579 0.00 9 C 1.67% 2 S 2.395 0.00 28 H -1.57% 2 P:y 4.579 0.00 8 C -1.49% 1 S -6.532 1.00 25 H -1.32% 2 S 2.395 0.00 26 H 1.29% 1 P:x -5.259 0.67 5 C 1.26% 1 P:z -7.718 1.67 19 Br 1.07% 1 P:x -5.259 0.67 9 C 0.145 0.00 81 A 76.90% 2 S 0.970 0.00 20 Ru 10.17% 1 S -4.246 1.00 20 Ru 3.76% 1 S -6.532 1.00 26 H -3.34% 2 S 2.395 0.00 26 H 2.28% 2 S 2.395 0.00 27 H 2.17% 2 S 2.395 0.00 22 H 2.05% 2 S 0.970 0.00 21 Ru 1.80% 1 P:x -5.259 0.67 1 C -1.54% 2 S 6.733 0.00 17 Br 1.43% 1 S -6.532 1.00 27 H 1.16% 1 P:z -7.718 1.67 19 Br 1.08% 1 P:z -5.259 0.67 2 C 1.07% 2 P:y 3.833 0.00 19 Br -1.06% 1 P:y -0.064 0.00 21 Ru 1.05% 1 S -6.532 1.00 22 H -1.04% 2 S 24.508 0.00 14 O -1.04% 2 S 6.733 0.00 16 Br 0.340 0.00 82 A 24.05% 2 S 0.970 0.00 21 Ru 17.38% 2 S 2.395 0.00 22 H 12.50% 2 S 2.395 0.00 27 H 9.18% 2 S 2.395 0.00 23 H 8.88% 1 S -6.532 1.00 22 H 8.51% 2 S 0.970 0.00 20 Ru 7.66% 2 S 2.395 0.00 26 H 6.89% 1 S -6.532 1.00 23 H 6.45% 1 S -6.532 1.00 27 H -5.27% 2 P:y 4.579 0.00 8 C -4.65% 2 P:y 4.579 0.00 6 C 4.25% 2 S 2.395 0.00 25 H 3.35% 1 S -4.246 1.00 21 Ru -3.12% 2 P:x 4.579 0.00 9 C 2.34% 1 S -6.532 1.00 25 H 2.23% 2 S 2.395 0.00 24 H -2.07% 2 P:x 4.579 0.00 6 C -2.03% 2 S 11.729 0.00 6 C 1.94% 1 P:y -5.259 0.67 9 C 1.36% 1 S -6.532 1.00 24 H -1.31% 2 P:z 4.579 0.00 9 C -1.26% 1 P:x -0.064 0.00 21 Ru -1.21% 2 P:x 4.579 0.00 5 C 1.19% 3 S 12.637 0.00 21 Ru 1.06% 1 S -13.644 2.00 6 C 1.05% 1 P:z -0.064 0.00 21 Ru -1.04% 2 P:x 4.579 0.00 8 C 0.383 0.00 83 A 23.11% 2 S 2.395 0.00 24 H 22.76% 2 S 2.395 0.00 28 H 11.80% 1 S -6.532 1.00 24 H 11.51% 2 S 2.395 0.00 27 H 11.37% 1 S -6.532 1.00 28 H -8.03% 2 P:z 4.579 0.00 6 C -7.49% 2 P:z 4.579 0.00 8 C -7.31% 2 P:z 4.579 0.00 9 C 6.10% 2 S 0.970 0.00 21 Ru 5.85% 1 S -6.532 1.00 27 H 5.83% 2 S 2.395 0.00 23 H 4.23% 1 S -6.532 1.00 23 H -3.16% 2 S 11.729 0.00 8 C 2.80% 2 P:z 4.579 0.00 4 C 2.72% 2 S 2.395 0.00 25 H 2.67% 1 S -6.532 1.00 25 H 2.24% 1 S -6.532 1.00 29 H -2.06% 1 P:z -5.259 0.67 9 C 1.91% 2 S 2.395 0.00 22 H 1.83% 2 S 2.395 0.00 29 H -1.72% 2 S 11.729 0.00 6 C 1.60% 2 P:z 4.579 0.00 7 C 1.56% 1 S -13.644 2.00 6 C 1.46% 1 P:x -5.259 0.67 5 C -1.45% 2 P:x 4.579 0.00 4 C 1.37% 2 P:z 3.833 0.00 18 Br -1.27% 2 P:x 4.579 0.00 6 C 1.13% 2 P:z 3.833 0.00 19 Br 1.12% 1 P:z -5.259 0.67 7 C 0.791 0.00 84 A 31.73% 1 S -6.532 1.00 29 H 17.38% 2 S 0.970 0.00 21 Ru 16.96% 2 S 2.395 0.00 29 H -13.04% 2 P:x 4.579 0.00 9 C 10.34% 2 S 2.395 0.00 28 H 9.80% 1 S -6.532 1.00 28 H 8.10% 2 S 2.395 0.00 25 H -4.81% 2 P:y 4.579 0.00 8 C 4.67% 1 S -6.532 1.00 25 H 3.61% 2 S 2.395 0.00 23 H 3.34% 1 S -6.532 1.00 22 H -3.30% 2 S 11.729 0.00 9 C 3.06% 1 S -13.644 2.00 9 C 2.74% 2 S 2.395 0.00 26 H 2.43% 2 P:x 4.579 0.00 6 C 2.42% 2 S 2.395 0.00 22 H -2.24% 2 P:y 4.579 0.00 6 C -2.01% 2 P:y 4.579 0.00 9 C 2.00% 2 P:x 4.579 0.00 8 C -1.80% 2 P:z 4.579 0.00 9 C 1.66% 3 S 40.869 0.00 29 H 1.46% 1 S -6.532 1.00 23 H -1.22% 2 P:z 4.579 0.00 8 C 1.22% 1 P:y -5.259 0.67 8 C 1.21% 1 P:y -5.259 0.67 6 C -1.13% 2 S 2.395 0.00 27 H 1.12% 1 S -13.644 2.00 8 C 1.06% 1 P:z -5.259 0.67 9 C -1.06% 2 P:y 3.833 0.00 18 Br 1.279 0.00 85 A 18.75% 1 S -6.532 1.00 24 H 18.11% 1 S -6.532 1.00 28 H 12.98% 2 S 2.395 0.00 24 H 12.92% 2 S 0.970 0.00 21 Ru 10.92% 1 S -6.532 1.00 27 H -9.23% 2 P:y 4.579 0.00 8 C -5.90% 2 P:x 4.579 0.00 6 C 5.08% 2 S 2.395 0.00 27 H 4.81% 2 S 2.395 0.00 28 H 3.93% 1 S -6.532 1.00 25 H -3.81% 2 P:x 4.579 0.00 8 C 3.66% 2 P:z 3.833 0.00 18 Br 3.48% 2 P:z 4.579 0.00 4 C 3.23% 1 P:x -5.259 0.67 8 C 2.75% 1 P:x -5.259 0.67 6 C 2.64% 1 P:y -5.259 0.67 8 C -2.43% 2 P:z 4.579 0.00 8 C 2.03% 1 S -4.246 1.00 21 Ru -2.01% 2 S 6.733 0.00 16 Br 2.00% 2 P:x 3.833 0.00 16 Br 1.98% 2 P:y 4.579 0.00 5 C -1.66% 2 D:x2-y2 5.217 0.00 21 Ru -1.60% 2 P:z 4.579 0.00 6 C 1.36% 2 P:z 4.579 0.00 2 C -1.32% 2 S 0.970 0.00 20 Ru 1.29% 1 S -6.532 1.00 29 H 1.25% 2 S 2.395 0.00 25 H 1.25% 2 P:z 3.833 0.00 16 Br 1.22% 3 S 40.869 0.00 28 H -1.21% 1 P:x -0.064 0.00 21 Ru 1.21% 3 S 40.869 0.00 24 H -1.09% 2 S 11.729 0.00 6 C -1.06% 1 P:y -0.064 0.00 21 Ru 1.02% 1 S -13.644 2.00 9 C 1.351 0.00 86 A 19.16% 2 S 2.395 0.00 26 H 13.87% 1 S -6.532 1.00 29 H 12.97% 1 S -6.532 1.00 22 H 10.22% 2 S 2.395 0.00 22 H 9.93% 2 S 2.395 0.00 29 H -8.15% 2 P:y 4.579 0.00 6 C 4.65% 2 P:y 4.579 0.00 4 C -3.93% 2 P:x 4.579 0.00 9 C 3.76% 2 P:z 4.579 0.00 2 C 3.26% 2 P:x 4.579 0.00 1 C 3.22% 1 P:y -5.259 0.67 9 C 3.19% 1 P:z -5.259 0.67 6 C 2.84% 1 P:z -5.259 0.67 2 C 2.61% 2 P:x 4.579 0.00 3 C 2.27% 2 S 2.395 0.00 25 H 2.13% 1 P:z -0.064 0.00 20 Ru -2.13% 1 P:y -0.064 0.00 21 Ru 2.04% 1 S -6.532 1.00 25 H 1.97% 2 P:y 4.579 0.00 5 C -1.76% 2 P:z 4.579 0.00 9 C 1.66% 1 S -6.532 1.00 24 H 1.61% 1 P:z -5.259 0.67 3 C -1.54% 2 P:y 4.579 0.00 8 C 1.43% 3 S 40.869 0.00 22 H -1.40% 2 S 24.508 0.00 10 O 1.38% 2 P:x 4.579 0.00 2 C -1.33% 2 S 6.733 0.00 19 Br -1.30% 2 D:yz 5.217 0.00 21 Ru 1.15% 2 P:z 4.579 0.00 3 C 1.14% 1 P:x -5.259 0.67 1 C 1.13% 1 P:y -5.259 0.67 6 C 1.12% 2 P:x 3.833 0.00 19 Br -1.08% 2 P:y 3.833 0.00 18 Br -1.06% 2 S 0.970 0.00 21 Ru 1.05% 1 P:x -0.064 0.00 20 Ru 1.02% 1 P:x -5.259 0.67 5 C Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 C 0.000020 -0.000001 0.000015 2 C 0.000080 -0.000002 -0.000035 3 O -0.000034 0.000020 -0.000007 4 Br -0.000036 0.000007 0.000049 5 Ru -0.000166 0.000081 0.000133 6 Ru -0.000296 -0.000192 -0.000240 7 Br -0.000031 -0.000083 -0.000064 8 O -0.000033 -0.000096 -0.000017 9 C 0.000046 0.000120 0.000013 10 Br 0.000251 0.000172 -0.000119 11 Br -0.000010 0.000021 -0.000014 12 O 0.000013 0.000026 -0.000039 13 O -0.000063 0.000039 0.000006 14 C 0.000090 -0.000061 0.000131 15 C 0.000077 -0.000107 -0.000060 16 O 0.000004 -0.000004 -0.000001 17 C -0.000029 0.000002 0.000033 18 H 0.000004 -0.000006 -0.000010 19 H 0.000023 0.000003 -0.000015 20 H 0.000019 -0.000004 -0.000015 21 C 0.000082 -0.000109 0.000328 22 C 0.000102 0.000029 -0.000004 23 H -0.000024 -0.000026 -0.000000 24 H 0.000050 -0.000058 0.000091 25 H 0.000015 0.000010 -0.000017 26 H -0.000001 -0.000033 -0.000009 27 O -0.000067 0.000076 -0.000203 28 C -0.000111 0.000187 0.000078 29 H 0.000027 -0.000014 -0.000010 ---------------------------------------- ======================================================================= Electrostatic potential at the Nuclei due to electrons and other nuclei ======================================================================= Atom Potential ---- --------- 1) C 14.60886028 2) C 14.60596165 3) O 22.23008535 4) Br 179.87522259 5) Ru 248.97317701 6) Ru 248.98672659 7) Br 179.89379390 8) O 22.23168480 9) C 14.60754840 10) Br 179.84267012 11) Br 179.86344415 12) O 22.22730252 13) O 22.24559334 14) C 14.60446171 15) C 14.60734837 16) O 22.24515562 17) C 14.72407793 18) H 1.10213298 19) H 1.10617734 20) H 1.10470034 21) C 14.60728673 22) C 14.72298979 23) H 1.10541913 24) H 0.95732237 25) H 1.09864773 26) H 1.10327372 27) O 22.23019450 28) C 14.69066172 29) H 1.10539841 Mulliken charges used for AMS results%charges... ===================== CALCULATION RESULTS ===================== Energy (hartree) -6.20392690 Gradients (hartree/bohr) Index Atom d/dx d/dy d/dz 1 C 0.0000107459 -0.0000004740 0.0000081415 2 C 0.0000420826 -0.0000011756 -0.0000186805 3 O -0.0000180151 0.0000106950 -0.0000039498 4 Br -0.0000188154 0.0000039170 0.0000258774 5 Ru -0.0000878139 0.0000429602 0.0000705575 6 Ru -0.0001566294 -0.0001013673 -0.0001270806 7 Br -0.0000165624 -0.0000440009 -0.0000337101 8 O -0.0000176937 -0.0000508051 -0.0000089670 9 C 0.0000245224 0.0000636688 0.0000070467 10 Br 0.0001327979 0.0000912672 -0.0000629491 11 Br -0.0000055054 0.0000113299 -0.0000072549 12 O 0.0000067816 0.0000137935 -0.0000204850 13 O -0.0000334379 0.0000204662 0.0000034161 14 C 0.0000475873 -0.0000324282 0.0000690685 15 C 0.0000405880 -0.0000568383 -0.0000317706 16 O 0.0000022475 -0.0000019203 -0.0000005950 17 C -0.0000152825 0.0000008539 0.0000174084 18 H 0.0000020557 -0.0000029673 -0.0000052347 19 H 0.0000121370 0.0000015799 -0.0000080299 20 H 0.0000098794 -0.0000023468 -0.0000079285 21 C 0.0000433964 -0.0000574160 0.0001737814 22 C 0.0000538731 0.0000154149 -0.0000020031 23 H -0.0000128760 -0.0000139451 -0.0000001216 24 H 0.0000265012 -0.0000305707 0.0000483990 25 H 0.0000080470 0.0000054770 -0.0000090449 26 H -0.0000007721 -0.0000176362 -0.0000045514 27 O -0.0000353827 0.0000404325 -0.0001075006 28 C -0.0000586391 0.0000992149 0.0000415317 29 H 0.0000141825 -0.0000071790 -0.0000053710 -------------- Atomic charges -------------- Index Atom Charge 1 C 0.2849 2 C 0.3598 3 O -0.3106 4 Br -0.2776 5 Ru 0.5187 6 Ru 0.6838 7 Br -0.3321 8 O -0.3017 9 C 0.3280 10 Br -0.2799 11 Br -0.1195 12 O -0.3199 13 O -0.3568 14 C 0.2924 15 C 0.2185 16 O -0.3368 17 C 0.5199 18 H -0.1808 19 H -0.1274 20 H -0.1720 21 C 0.2464 22 C 0.5305 23 H -0.1277 24 H 0.0700 25 H -0.1855 26 H -0.1744 27 O -0.3036 28 C -0.0525 29 H -0.0941 Dipole moment vector (Debye): 0.45545751 4.68775414 2.67179865 magnitude (Debye): 5.41488582 AMS application finished. Exiting. NORMAL TERMINATION Total cpu time: 194.00 Total system time: 6.45 Total elapsed time: 204.03