Parallel Execution: Process Information ============================================================================== Rank Node Name NodeID MyNodeRank NodeMaster 0 b7 0 0 0 1 b7 0 1 -1 2 b7 0 2 -1 3 b7 0 3 -1 4 b7 0 4 -1 5 b7 0 5 -1 ============================================================================== May use up to 183878MB of RAM as shared memory on node 0 ******************************************************************************* * * * -------------------------------- * * Amsterdam Modeling Suite (AMS) 2020.101 * * -------------------------------- * * r89258 2020-10-30 * * * * * * ================= * * | | * * | 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 SCM User ID: u7777 AMS 2020.101 RunTime: May12-2021 14:47:52 Nodes: 1 Procs: 6 AMS jobname: ams AMS jobid : 1906636775 Start directory: /home/aram/ADF/LAPTOP-N8294HHFC/ADF_DATA/Ru/Ru2Br4CO6-B/tmp.aram.178179.0.noindex/ Results directory: /home/aram/ADF/LAPTOP-N8294HHFC/ADF_DATA/Ru/Ru2Br4CO6-B/IPA_side_topBr.results/ Scratch directory: /tmp/amstmp_ams_kid0.1906636775/ Communication costs MPI_COMM_WORLD: 1.218 usec per message, 0.0101 usec per 8-byte item Communication costs for intra-node: 1.263 usec per message, 0.0104 usec per 8-byte item RNG seed: -429963396 -1424200677 1200211721 145390905 -1706754687 592097092 1365536128 1164191689 ******************************************************************** * ADF 2020.101 RunTime: May12-2021 14:47:53 Nodes: 1 Procs: 6 * ******************************************************************** *************************** * 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 0.000280000000 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 -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H 0.72230810 -7.94316089 -2.74103242 2 C -0.13221582 1.77423029 -2.18601817 3 O 0.21620165 2.33855651 -3.11946076 4 Br 1.86903305 -0.02539927 -0.33973353 5 Ru -0.68195971 0.80856528 -0.51731902 6 Ru 1.14934830 -2.57789403 -1.37188762 7 Br -0.06712028 2.95805238 0.82328150 8 O -1.10322620 -0.48294459 2.30999199 9 C -0.98156443 -0.06067273 1.25197655 10 Br -1.21191659 -1.39392791 -1.98554497 11 Br 0.13617995 -3.22450521 0.93362401 12 O 2.19333494 -1.83143310 -4.12847464 13 H -0.48951143 -7.31497294 -1.59706637 14 C 1.80368876 -2.12455252 -3.07201098 15 C 2.71523380 -3.57638136 -1.04066978 16 O -3.58241885 1.77944102 -0.69838049 17 O 0.57549584 -4.61315978 -2.19488365 18 C 1.19086695 -5.96582778 -2.02251685 19 C 1.70466759 -6.09249979 -0.58214894 20 H 1.60016583 -7.12957188 -0.24380168 21 H 2.75522651 -5.80156814 -0.50274090 22 H 1.11531943 -5.46667882 0.09519684 23 C 0.17444673 -7.04814677 -2.42569963 24 H -0.45150055 -6.71212559 -3.26072613 25 C -2.48962102 1.41224872 -0.63287550 26 O 3.67745547 -4.20301360 -0.84249917 27 H 2.04118306 -6.00010411 -2.71740121 28 H 0.25038864 -4.56538721 -3.11670305 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 12 Bad geometry: could not add a dihedral for atom 16 Bad geometry: could not add a dihedral for atom 26 Using automatic Hessian for delocalized coordinates. *** GOStep1 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H 0.000088 0.001237 -0.000155 2 C 0.004254 0.002431 -0.001926 3 O -0.001681 -0.001594 0.002670 4 Br 0.006067 0.036068 0.013764 5 Ru 0.003525 -0.007981 0.007377 6 Ru -0.007982 0.021163 -0.014499 7 Br -0.002396 0.000378 -0.000067 8 O 0.002982 -0.009608 0.005099 9 C 0.002720 0.010644 -0.012945 10 Br -0.002530 -0.001674 -0.001636 11 Br -0.000851 -0.000582 -0.001797 12 O 0.001182 0.007555 -0.007742 13 H 0.000428 -0.003249 -0.001886 14 C -0.007926 -0.031421 0.035132 15 C -0.048439 -0.037762 -0.034452 16 O -0.000188 -0.000409 0.000173 17 O 0.035399 0.001885 0.003563 18 C -0.016458 0.013652 -0.006434 19 C 0.003380 0.024338 -0.000812 20 H 0.001556 0.001994 0.002509 21 H 0.021294 0.024322 -0.004725 22 H 0.001624 0.001437 -0.000126 23 C 0.001849 -0.011867 -0.004285 24 H -0.000661 0.002205 0.005420 25 C -0.004425 0.003261 -0.000375 26 O 0.006564 -0.038739 0.018136 27 H 0.001022 -0.002168 0.002828 28 H -0.000400 -0.005514 -0.002809 ---------------------------------------- Mulliken charges used for AMS results%charges... ---------------------------------------------------------------------- Geometry Convergence after Step 1 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.88095389 Hartree energy change -5.88095389 0.00028000 F constrained gradient max 0.04843882 0.00100000 F constrained gradient rms 0.01373433 0.00066667 F gradient max 0.04843833 gradient rms 0.01373433 cart. step max 0.20941726 0.01000000 F cart. step rms 0.06408613 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H 0.58638851 -7.91267086 -2.79802303 2 C -0.17992851 1.75468545 -2.21787151 3 O 0.15215824 2.31106823 -3.16242723 4 Br 1.86738061 0.02603273 -0.35582214 5 Ru -0.70026452 0.80489116 -0.53080467 6 Ru 1.21892726 -2.56007665 -1.34106911 7 Br -0.12393025 2.98903148 0.77038204 8 O -1.09101821 -0.43824061 2.32237598 9 C -0.97943483 -0.03744052 1.25585478 10 Br -1.17024444 -1.43426957 -1.96125084 11 Br 0.23181239 -3.19584831 0.97886679 12 O 2.23600537 -1.81821075 -4.11201005 13 H -0.57070172 -7.25351802 -1.61475455 14 C 1.85625562 -2.10700878 -3.05186822 15 C 2.84222423 -3.45247559 -0.98615019 16 O -3.62297287 1.70235416 -0.72214421 17 O 0.62589182 -4.60208584 -2.15184938 18 C 1.17845536 -5.99157225 -2.02185142 19 C 1.69391325 -6.21589842 -0.59429131 20 H 1.52824076 -7.26029217 -0.30612766 21 H 2.75783877 -5.99599437 -0.50777354 22 H 1.14718623 -5.58937417 0.11730591 23 C 0.09605101 -6.99844609 -2.44498411 24 H -0.52069712 -6.59938756 -3.25933025 25 C -2.52160082 1.36253597 -0.65271350 26 O 3.84945776 -3.99359633 -0.77854459 27 H 2.01754255 -6.04694766 -2.72908786 28 H 0.29455325 -4.53007850 -3.06956072 Total System Charge 0.00000 Bonding info available! *** GOStep2 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H 0.000405 0.001418 -0.000180 2 C 0.003285 0.001937 -0.001048 3 O -0.000984 -0.000857 0.001475 4 Br 0.004562 0.036191 0.012623 5 Ru 0.003857 -0.006794 0.008546 6 Ru -0.007408 0.014085 -0.014106 7 Br -0.002182 0.000448 -0.000020 8 O 0.003455 -0.007472 0.002377 9 C 0.001393 0.009164 -0.009657 10 Br -0.001158 -0.000842 -0.001224 11 Br -0.002553 0.001574 -0.000425 12 O -0.000075 0.005922 -0.004869 13 H 0.000342 -0.003170 -0.001747 14 C -0.004489 -0.027295 0.029976 15 C -0.029942 -0.024089 -0.030306 16 O 0.000166 -0.000440 0.000316 17 O 0.026747 0.002066 -0.000662 18 C -0.013022 0.011757 -0.003770 19 C 0.006229 0.004575 0.001732 20 H -0.001629 0.000891 0.002231 21 H 0.001644 0.003121 -0.001467 22 H 0.002137 -0.000358 0.000325 23 C 0.001268 -0.010563 -0.002717 24 H -0.000628 0.002489 0.004938 25 C -0.004584 0.002740 -0.000707 26 O 0.012226 -0.008144 0.009865 27 H 0.001202 -0.002331 0.001724 28 H -0.000263 -0.006024 -0.003225 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.39574E-01, dE(actual): -0.15062E-01, Trust radius: 0.200000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 2 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.89601542 Hartree energy change -0.01506153 0.00028000 F constrained gradient max 0.03619699 0.00100000 F constrained gradient rms 0.00986970 0.00066667 F gradient max 0.03619948 gradient rms 0.00986970 cart. step max 0.11271250 0.01000000 F cart. step rms 0.04379167 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H 0.49476606 -7.90364402 -2.81611504 2 C -0.19933762 1.69833895 -2.23906936 3 O 0.12702110 2.24048504 -3.19478586 4 Br 1.86465860 -0.00363663 -0.35974452 5 Ru -0.70381772 0.77423135 -0.53355911 6 Ru 1.27185504 -2.58772480 -1.32134861 7 Br -0.10070048 2.97407140 0.72857928 8 O -1.16932759 -0.36623124 2.35289561 9 C -1.01268209 -0.01968109 1.27508458 10 Br -1.13327295 -1.48862097 -1.93481196 11 Br 0.31682808 -3.23906580 1.00738509 12 O 2.28229394 -1.77985725 -4.09031659 13 H -0.61240985 -7.21550339 -1.59865596 14 C 1.89693517 -2.08135473 -3.03854016 15 C 2.94452016 -3.35449437 -0.89530971 16 O -3.62558736 1.66089371 -0.74885158 17 O 0.61174261 -4.60379420 -2.14611594 18 C 1.15140279 -6.00193104 -2.04464046 19 C 1.70206251 -6.23044638 -0.63376605 20 H 1.53904297 -7.27478064 -0.34429315 21 H 2.76988730 -6.01498199 -0.57389299 22 H 1.17523486 -5.59859730 0.08907188 23 C 0.03736711 -6.97780029 -2.44786089 24 H -0.59042605 -6.56526105 -3.24866977 25 C -2.52408942 1.32307045 -0.66975470 26 O 3.94834447 -3.88088383 -0.67140496 27 H 1.97196308 -6.06115300 -2.77292421 28 H 0.26521497 -4.50448072 -3.05410944 Total System Charge 0.00000 Bonding info available! *** GOStep3 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H 0.000592 0.001467 -0.001057 2 C -0.000324 0.001201 0.000488 3 O 0.000869 0.000500 -0.001156 4 Br 0.003470 0.032759 0.010005 5 Ru 0.003314 -0.004979 0.009164 6 Ru -0.008835 -0.008957 -0.010356 7 Br -0.001206 0.000622 0.000197 8 O 0.002514 -0.001148 -0.004046 9 C -0.000880 0.005653 -0.000740 10 Br 0.002236 0.001264 -0.000366 11 Br -0.000682 -0.001417 -0.002045 12 O -0.000745 0.001121 0.000639 13 H 0.000746 -0.002306 -0.000675 14 C -0.002592 -0.012455 0.014257 15 C 0.005519 -0.010068 -0.009444 16 O 0.000624 -0.000223 0.000349 17 O 0.016097 -0.002395 -0.007666 18 C -0.012227 0.005039 0.000698 19 C 0.006283 0.003149 0.001478 20 H -0.002236 0.000905 0.001318 21 H 0.000271 0.000833 -0.000740 22 H 0.001485 0.001183 0.000210 23 C 0.001168 -0.006801 -0.003495 24 H -0.001681 0.001884 0.003036 25 C -0.003625 0.001426 -0.000902 26 O -0.011039 -0.001276 -0.000479 27 H 0.001649 -0.002000 0.002241 28 H -0.000766 -0.004979 -0.000913 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.77847E-02, dE(actual): -0.81627E-02, Trust radius: 0.400000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 3 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.90417808 Hartree energy change -0.00816265 0.00028000 F constrained gradient max 0.03277505 0.00100000 F constrained gradient rms 0.00603783 0.00066667 F gradient max 0.03277505 gradient rms 0.00603783 cart. step max 0.20970027 0.01000000 F cart. step rms 0.06187700 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H 0.36650520 -7.86666157 -2.80427677 2 C -0.21121754 1.62267787 -2.27744219 3 O 0.08931693 2.16803381 -3.23916337 4 Br 1.88960941 -0.03269806 -0.39139518 5 Ru -0.69222993 0.70356389 -0.56404124 6 Ru 1.33400819 -2.59824736 -1.30540725 7 Br -0.07217337 2.89455941 0.70476266 8 O -1.20598601 -0.44290643 2.31898059 9 C -1.00986995 -0.10931498 1.24202509 10 Br -1.09276379 -1.56613666 -1.95526801 11 Br 0.39523017 -3.16558449 1.05257197 12 O 2.36115005 -1.74941967 -4.07616338 13 H -0.67703849 -7.12762434 -1.55761623 14 C 1.96646660 -2.05638899 -3.03034334 15 C 3.02407145 -3.26172371 -0.77288836 16 O -3.61799557 1.57007515 -0.76334685 17 O 0.57226165 -4.57849399 -2.11450083 18 C 1.10594617 -5.98301146 -2.06100474 19 C 1.70487635 -6.23954265 -0.67906608 20 H 1.56904134 -7.29425046 -0.41420192 21 H 2.77285368 -6.00946548 -0.64979464 22 H 1.19214966 -5.63227776 0.07475888 23 C -0.04616941 -6.92167995 -2.42975412 24 H -0.68193811 -6.49838147 -3.21994936 25 C -2.51349706 1.23942226 -0.68893690 26 O 4.06903826 -3.67118356 -0.48801406 27 H 1.89453928 -6.03393739 -2.82442786 28 H 0.21330455 -4.44223579 -3.01162109 Total System Charge 0.00000 Bonding info available! *** GOStep4 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H 0.000455 0.001317 -0.002029 2 C 0.001039 -0.000267 -0.003354 3 O -0.000267 0.000287 0.001359 4 Br 0.000348 0.017939 0.004580 5 Ru 0.000421 -0.002109 0.007321 6 Ru -0.018773 -0.029204 -0.009734 7 Br 0.000002 0.000863 0.000664 8 O 0.001694 -0.003301 0.001756 9 C 0.000852 0.003094 -0.006490 10 Br 0.011038 -0.002252 0.003066 11 Br 0.000420 0.006432 -0.004987 12 O -0.000025 -0.003107 0.000709 13 H 0.001055 -0.001547 0.000492 14 C -0.002902 0.004363 0.004886 15 C -0.001058 -0.001329 0.002436 16 O -0.000000 -0.000171 0.000039 17 O 0.011970 0.013270 -0.007096 18 C -0.007467 -0.000158 0.006537 19 C 0.003803 -0.000157 0.000379 20 H -0.002352 0.000616 0.000868 21 H 0.000185 -0.000856 -0.000935 22 H 0.001380 0.001195 -0.000508 23 C 0.001347 -0.001676 -0.002202 24 H -0.002314 0.001223 0.001271 25 C -0.001197 0.000634 0.000171 26 O -0.000932 -0.001462 -0.002630 27 H 0.001778 -0.000584 0.001862 28 H -0.000501 -0.003053 0.001570 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.60961E-02, dE(actual): -0.53914E-02, Trust radius: 0.400000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 4 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.90956945 Hartree energy change -0.00539137 0.00028000 F constrained gradient max 0.02919701 0.00100000 F constrained gradient rms 0.00557669 0.00066667 F gradient max 0.02919636 gradient rms 0.00557669 cart. step max 0.18911610 0.01000000 F cart. step rms 0.06815737 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H 0.32004310 -7.84670196 -2.82225096 2 C -0.17304855 1.49465444 -2.30440015 3 O 0.13762471 1.97891770 -3.29537443 4 Br 1.89202476 -0.09169650 -0.32172747 5 Ru -0.68447407 0.65573047 -0.56151639 6 Ru 1.36991729 -2.61876401 -1.24131067 7 Br -0.02217677 2.88312688 0.61739424 8 O -1.37730035 -0.28390689 2.36235272 9 C -1.08069768 -0.04682206 1.28300759 10 Br -1.10715738 -1.66262864 -1.85799309 11 Br 0.53439556 -3.29895994 1.13140966 12 O 2.31400861 -1.70157994 -4.03730974 13 H -0.69175687 -7.09900688 -1.55432776 14 C 1.96050903 -2.03944805 -2.98570198 15 C 3.09334091 -3.20562379 -0.71627069 16 O -3.58188622 1.58116437 -0.84907164 17 O 0.51710339 -4.56529669 -2.05659478 18 C 1.07729532 -5.96015558 -2.09638208 19 C 1.72352158 -6.25540931 -0.74724133 20 H 1.65688868 -7.32939227 -0.53919137 21 H 2.77928471 -5.96795863 -0.72944079 22 H 1.19664837 -5.71861089 0.04961577 23 C -0.07948854 -6.89803473 -2.44109273 24 H -0.72867489 -6.47721820 -3.22153089 25 C -2.48770174 1.22546268 -0.74064009 26 O 4.17816449 -3.49406770 -0.42048219 27 H 1.83142915 -5.96217245 -2.89548327 28 H 0.13165308 -4.37843525 -2.93397006 Total System Charge 0.00000 Bonding info available! *** GOStep5 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H -0.000293 0.000571 -0.002442 2 C 0.000373 0.002752 -0.001651 3 O -0.000033 -0.000767 -0.000334 4 Br -0.001650 0.003055 -0.001670 5 Ru -0.002027 -0.005464 0.004350 6 Ru -0.041448 -0.035456 -0.004983 7 Br 0.000379 0.000316 0.000333 8 O -0.002787 0.002689 0.001290 9 C 0.003203 0.000768 -0.001376 10 Br 0.022761 -0.007676 0.003706 11 Br 0.006397 0.000675 -0.012756 12 O -0.000352 -0.001617 -0.001537 13 H 0.000951 -0.001333 0.000840 14 C 0.000895 0.004693 0.000598 15 C -0.010545 -0.001862 0.002173 16 O -0.000688 0.000046 -0.000145 17 O 0.016771 0.037246 0.003898 18 C -0.003124 -0.002515 0.004712 19 C -0.000696 0.001668 -0.000129 20 H -0.002330 0.000696 0.001023 21 H 0.000961 -0.001487 -0.001368 22 H 0.000346 0.001715 0.000455 23 C 0.002212 0.000128 0.000462 24 H -0.001683 0.000641 0.000885 25 C 0.001745 0.000294 0.000601 26 O 0.009345 0.000856 -0.000158 27 H 0.001511 0.000677 0.001062 28 H -0.000195 -0.001311 0.002161 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.33664E-02, dE(actual): -0.23702E-02, Trust radius: 0.400000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 5 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.91193964 Hartree energy change -0.00237019 0.00028000 F constrained gradient max 0.04145098 0.00100000 F constrained gradient rms 0.00838989 0.00066667 F gradient max 0.04145085 gradient rms 0.00838989 cart. step max 0.15267436 0.01000000 F cart. step rms 0.04508155 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H 0.28283644 -7.83960715 -2.81995415 2 C -0.15733469 1.46002584 -2.32943070 3 O 0.15848641 1.93145386 -3.32534904 4 Br 1.89816082 -0.08768170 -0.30482812 5 Ru -0.68036026 0.65069547 -0.57906488 6 Ru 1.38993768 -2.60221421 -1.19324564 7 Br -0.01635198 2.88452587 0.58469285 8 O -1.40650307 -0.27429256 2.34557898 9 C -1.10525959 -0.04550616 1.26697330 10 Br -1.11966425 -1.68739171 -1.82957525 11 Br 0.57155278 -3.26561880 1.20235634 12 O 2.31532977 -1.71637363 -4.01419721 13 H -0.71075370 -7.08325978 -1.54372809 14 C 1.96823616 -2.05008806 -2.95940557 15 C 3.12869696 -3.12879477 -0.65010242 16 O -3.56848951 1.59002121 -0.89705604 17 O 0.47027518 -4.56745907 -1.97658107 18 C 1.05173745 -5.95012666 -2.11106259 19 C 1.75661432 -6.30659178 -0.80803950 20 H 1.76969114 -7.39619112 -0.68820716 21 H 2.79161934 -5.95303916 -0.79053029 22 H 1.22056074 -5.87128525 0.04240190 23 C -0.10900939 -6.88750481 -2.43877410 24 H -0.76460298 -6.46857857 -3.21437758 25 C -2.47878461 1.22481741 -0.77720724 26 O 4.20900125 -3.39641932 -0.33107497 27 H 1.76481744 -5.89984960 -2.94533679 28 H 0.06904984 -4.34649961 -2.84039953 Total System Charge 0.00000 Bonding info available! *** GOStep6 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H -0.000611 0.000165 -0.002120 2 C -0.000571 0.000741 -0.002040 3 O 0.000334 0.000186 -0.000577 4 Br 0.003647 0.022657 0.006035 5 Ru -0.000906 -0.000512 0.004042 6 Ru -0.005818 -0.020982 0.003114 7 Br 0.000455 0.000387 0.000408 8 O -0.000718 0.003970 -0.001308 9 C -0.000925 -0.002570 0.001158 10 Br -0.000162 0.000716 -0.001648 11 Br 0.000235 -0.001860 0.003848 12 O 0.000380 -0.000249 -0.003148 13 H 0.000721 -0.001218 0.000573 14 C 0.003357 0.005452 -0.007199 15 C 0.005441 0.003279 0.005587 16 O -0.000046 0.000417 -0.000235 17 O -0.007217 -0.002119 -0.010765 18 C 0.000006 -0.004667 0.002357 19 C -0.001505 -0.001477 -0.000837 20 H -0.001445 0.000141 0.001095 21 H 0.000141 -0.002830 -0.001130 22 H 0.000653 0.000471 0.000257 23 C 0.002259 0.000649 0.002371 24 H -0.000946 0.000355 0.000719 25 C 0.001444 -0.001062 0.001050 26 O 0.001193 0.000524 -0.001392 27 H 0.000628 0.001748 0.000204 28 H -0.000023 -0.002312 -0.000418 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.22674E-02, dE(actual): -0.16861E-02, Trust radius: 0.400000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 6 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.91362576 Hartree energy change -0.00168611 0.00028000 F constrained gradient max 0.02266388 0.00100000 F constrained gradient rms 0.00429359 0.00066667 F gradient max 0.02266396 gradient rms 0.00429359 cart. step max 0.18015636 0.01000000 F cart. step rms 0.05435215 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H 0.36077338 -7.85319185 -2.77579730 2 C -0.15766289 1.46345382 -2.33060393 3 O 0.14819725 1.94629520 -3.32422163 4 Br 1.91953693 -0.10136754 -0.34426147 5 Ru -0.66382110 0.63849627 -0.58586661 6 Ru 1.38865445 -2.58213749 -1.22539570 7 Br 0.01350292 2.85285850 0.60520265 8 O -1.30725158 -0.38196275 2.33105970 9 C -1.05287796 -0.10901040 1.25089362 10 Br -1.14644472 -1.69070013 -1.83374320 11 Br 0.59282216 -3.23100791 1.18545744 12 O 2.26650083 -1.72971440 -4.06679047 13 H -0.76274797 -7.04054941 -1.65206908 14 C 1.92775681 -2.05761545 -3.00929327 15 C 3.13741162 -3.09694422 -0.71361521 16 O -3.55641742 1.58149123 -0.84797237 17 O 0.44069901 -4.56715047 -1.94407000 18 C 1.05529299 -5.93320459 -2.07494686 19 C 1.67984340 -6.28586100 -0.73064446 20 H 1.77448872 -7.37513652 -0.64931495 21 H 2.67696627 -5.85205224 -0.61037393 22 H 1.04158268 -5.92785097 0.08438240 23 C -0.06740022 -6.88518628 -2.48480221 24 H -0.63218189 -6.50184150 -3.34523767 25 C -2.46464326 1.21665514 -0.74994509 26 O 4.21521740 -3.37032939 -0.40201068 27 H 1.81532227 -5.86121374 -2.86462033 28 H 0.05636962 -4.34805576 -2.81692397 Total System Charge 0.00000 Bonding info available! *** GOStep7 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H -0.000123 -0.000138 -0.001299 2 C 0.000326 -0.000679 -0.002569 3 O -0.000108 0.000481 0.000168 4 Br 0.003895 0.018235 0.006405 5 Ru 0.000654 0.001233 0.002827 6 Ru -0.000999 -0.014726 0.001358 7 Br 0.000400 0.000312 0.000406 8 O 0.001063 0.002417 -0.000154 9 C -0.002535 -0.003453 -0.000958 10 Br -0.001615 0.000534 -0.000940 11 Br -0.001307 -0.002218 0.004257 12 O -0.000511 -0.001171 0.003621 13 H 0.000453 -0.000683 0.000046 14 C 0.002193 0.004182 -0.013104 15 C 0.016210 0.003421 0.006423 16 O 0.000473 0.000086 -0.000099 17 O -0.007543 -0.004764 -0.004597 18 C 0.001455 -0.004378 -0.001533 19 C -0.001638 0.001603 0.000095 20 H -0.001450 0.000122 0.000926 21 H 0.001083 -0.002581 -0.000575 22 H -0.000187 0.000469 0.000584 23 C 0.000195 0.000433 0.001520 24 H -0.000709 0.000007 0.000834 25 C 0.000402 -0.000714 0.000993 26 O -0.010433 0.002267 -0.003613 27 H -0.000234 0.001136 -0.000050 28 H 0.000589 -0.001434 -0.000970 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.13190E-02, dE(actual): -0.17791E-02, Trust radius: 0.800000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 7 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.91540483 Hartree energy change -0.00177907 0.00028000 F constrained gradient max 0.01824291 0.00100000 F constrained gradient rms 0.00420676 0.00066667 F gradient max 0.01824403 gradient rms 0.00420676 cart. step max 0.20811142 0.01000000 F cart. step rms 0.07206652 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H 0.49598615 -7.84316243 -2.79838183 2 C -0.16053574 1.44259271 -2.34906596 3 O 0.14385515 1.89722154 -3.35657301 4 Br 1.92533836 -0.12387995 -0.38023964 5 Ru -0.65234428 0.65386444 -0.58775607 6 Ru 1.35023311 -2.57225665 -1.21735756 7 Br 0.07410124 2.87716119 0.55444642 8 O -1.22109276 -0.35885786 2.35159295 9 C -0.99712977 -0.07438996 1.26790063 10 Br -1.21511183 -1.69552201 -1.75967769 11 Br 0.62123705 -3.16463989 1.23042825 12 O 2.13041115 -1.75550451 -4.08940304 13 H -0.77532347 -7.03503463 -1.84259229 14 C 1.82680872 -2.07751871 -3.01853798 15 C 3.10834142 -3.10293543 -0.77608097 16 O -3.53775200 1.63128092 -0.81102059 17 O 0.39507612 -4.58369992 -1.86516189 18 C 1.07276783 -5.91311404 -2.02843547 19 C 1.61865376 -6.32483254 -0.66665521 20 H 1.85187836 -7.39639004 -0.67882839 21 H 2.53288561 -5.78468104 -0.40558725 22 H 0.87048673 -6.13088292 0.10848429 23 C 0.02249616 -6.87825611 -2.57735832 24 H -0.42407047 -6.50458280 -3.50857831 25 C -2.44830877 1.25587364 -0.72883680 26 O 4.19376542 -3.38812987 -0.49428272 27 H 1.88128735 -5.77167186 -2.75802603 28 H 0.01554907 -4.36088509 -2.73994009 Total System Charge 0.00000 Bonding info available! *** GOStep8 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H 0.000493 0.000057 -0.000088 2 C 0.001141 0.000404 -0.000861 3 O -0.000368 -0.000171 0.000176 4 Br 0.003475 0.011196 0.005140 5 Ru 0.000026 -0.000065 0.000726 6 Ru 0.001281 -0.006407 -0.001494 7 Br 0.000108 0.000052 0.000172 8 O 0.000970 0.000494 -0.000330 9 C -0.000334 -0.002323 -0.000633 10 Br -0.002303 0.000163 -0.000148 11 Br -0.002437 0.000568 0.005275 12 O -0.000153 -0.000316 0.002262 13 H 0.000364 0.000052 -0.000270 14 C 0.000777 0.001220 -0.006652 15 C 0.007425 0.003682 -0.000344 16 O 0.000039 -0.000069 0.000232 17 O -0.007361 -0.005527 -0.001686 18 C 0.001361 -0.001532 -0.000435 19 C -0.000453 -0.000584 0.000913 20 H -0.000589 -0.000309 0.000753 21 H 0.001216 -0.002324 -0.000155 22 H 0.000155 0.000533 -0.000559 23 C -0.001090 0.000421 -0.000341 24 H -0.000406 -0.000055 0.000661 25 C 0.000082 0.000088 -0.000161 26 O -0.003840 0.001118 -0.000054 27 H -0.001338 0.000298 -0.000444 28 H 0.001760 -0.000662 -0.001653 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.18119E-02, dE(actual): -0.17645E-02, Trust radius: 0.800000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 8 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.91716934 Hartree energy change -0.00176451 0.00028000 F constrained gradient max 0.01120941 0.00100000 F constrained gradient rms 0.00245815 0.00066667 F gradient max 0.01121011 gradient rms 0.00245815 cart. step max 0.20791633 0.01000000 F cart. step rms 0.06741191 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H 0.62638481 -7.82892544 -2.83040392 2 C -0.17707522 1.41093637 -2.36865359 3 O 0.12256866 1.84336795 -3.38740531 4 Br 1.92547255 -0.14615107 -0.41077412 5 Ru -0.64413772 0.67220348 -0.58190445 6 Ru 1.31776703 -2.57314306 -1.21050425 7 Br 0.13675720 2.91020618 0.49233070 8 O -1.15443808 -0.29491131 2.38645058 9 C -0.95642957 -0.01682333 1.29576162 10 Br -1.27077695 -1.69860206 -1.67488292 11 Br 0.66429247 -3.15303429 1.26097632 12 O 2.00187889 -1.76876823 -4.10466379 13 H -0.75358678 -7.03870512 -2.02336478 14 C 1.73331697 -2.08995673 -3.02333647 15 C 3.08009828 -3.12957399 -0.83598833 16 O -3.51987742 1.68592505 -0.77157401 17 O 0.36405525 -4.60094512 -1.81463662 18 C 1.09293232 -5.89872777 -1.98903931 19 C 1.54977886 -6.35583288 -0.60989021 20 H 1.90150336 -7.39284051 -0.67221615 21 H 2.36817720 -5.74328277 -0.22259718 22 H 0.71691016 -6.29856837 0.09778928 23 C 0.12190134 -6.86971658 -2.66080166 24 H -0.21615414 -6.49253342 -3.63546783 25 C -2.43478549 1.29599776 -0.70218483 26 O 4.17199407 -3.42914460 -0.59189385 27 H 1.94942892 -5.70142386 -2.64781846 28 H -0.01846729 -4.37986011 -2.68883101 Total System Charge 0.00000 Bonding info available! *** GOStep9 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H 0.000540 0.000101 0.000511 2 C -0.000011 -0.000877 -0.000725 3 O 0.000163 0.000361 0.000523 4 Br 0.002608 0.005687 0.003244 5 Ru 0.001157 0.001183 -0.000090 6 Ru 0.003075 0.000581 -0.003318 7 Br 0.000015 -0.000010 0.000101 8 O 0.000460 -0.000063 0.001278 9 C -0.000307 -0.001804 -0.001771 10 Br -0.001899 -0.000140 0.000279 11 Br -0.002241 0.000584 0.004571 12 O 0.000257 0.000478 0.000692 13 H 0.000162 0.000444 -0.000353 14 C -0.000451 -0.000995 -0.001109 15 C 0.001493 0.001534 -0.003362 16 O 0.000171 0.000108 0.000387 17 O -0.005167 -0.005849 0.000284 18 C 0.001203 0.000541 -0.000194 19 C -0.000935 -0.001315 0.001179 20 H -0.000170 -0.000285 0.000368 21 H 0.001225 -0.002012 -0.000240 22 H 0.000344 0.000956 -0.000613 23 C -0.001551 -0.000394 -0.000637 24 H -0.000081 -0.000057 0.000487 25 C -0.000535 -0.000340 -0.000634 26 O -0.000319 0.001309 0.001434 27 H -0.001225 -0.000013 -0.000783 28 H 0.002020 0.000287 -0.001509 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.10468E-02, dE(actual): -0.10459E-02, Trust radius: 0.800000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 9 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.91821523 Hartree energy change -0.00104589 0.00028000 F constrained gradient max 0.00584968 0.00100000 F constrained gradient rms 0.00163247 0.00066667 F gradient max 0.00584985 gradient rms 0.00163247 cart. step max 0.20781857 0.01000000 F cart. step rms 0.06551196 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H 0.76523857 -7.80787137 -2.86844540 2 C -0.20282385 1.39438817 -2.38422522 3 O 0.07615510 1.80026668 -3.41969681 4 Br 1.92416574 -0.16340225 -0.45253703 5 Ru -0.63689354 0.69265236 -0.57605670 6 Ru 1.28386395 -2.57830895 -1.20954911 7 Br 0.19837906 2.93970870 0.43568383 8 O -1.07295662 -0.23428179 2.41798913 9 C -0.90523487 0.03817464 1.32111770 10 Br -1.31664197 -1.69167500 -1.60636013 11 Br 0.69812246 -3.14415108 1.28035582 12 O 1.88823960 -1.79073028 -4.12185790 13 H -0.70266127 -7.05385319 -2.19527272 14 C 1.65082124 -2.10699117 -3.03138174 15 C 3.04610856 -3.16101766 -0.88766396 16 O -3.50507077 1.73653134 -0.71631694 17 O 0.33588013 -4.61748423 -1.78247009 18 C 1.11121716 -5.88702258 -1.94873650 19 C 1.47274059 -6.38284242 -0.55556874 20 H 1.92816434 -7.37741664 -0.63577993 21 H 2.18396136 -5.71979160 -0.05657317 22 H 0.57446716 -6.44426029 0.06659719 23 C 0.23144226 -6.85918536 -2.73507939 24 H -0.00833557 -6.46728727 -3.73301572 25 C -2.42246191 1.33717405 -0.66494879 26 O 4.13792664 -3.48846776 -0.67933199 27 H 2.01201534 -5.64056036 -2.52739273 28 H -0.04633921 -4.40512850 -2.65900752 Total System Charge 0.00000 Bonding info available! *** GOStep10 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H 0.000346 0.000112 0.000663 2 C 0.000671 0.000042 0.000505 3 O -0.000091 -0.000064 0.000223 4 Br 0.001614 0.001281 0.001365 5 Ru 0.000104 -0.000054 -0.001574 6 Ru 0.001731 0.002731 -0.004579 7 Br -0.000097 -0.000122 -0.000058 8 O 0.000318 -0.000301 0.000402 9 C 0.000264 -0.000907 -0.000304 10 Br -0.000398 -0.000685 0.000618 11 Br -0.001738 0.000716 0.003117 12 O 0.000159 0.000736 0.000200 13 H 0.000045 0.000632 -0.000359 14 C -0.000470 -0.002071 0.002686 15 C -0.001650 0.001310 -0.004436 16 O 0.000052 -0.000110 0.000361 17 O -0.001784 -0.004343 0.001155 18 C 0.000284 0.001996 0.001194 19 C -0.001487 -0.001372 0.001079 20 H 0.000020 -0.000119 0.000162 21 H 0.001109 -0.001765 -0.000218 22 H 0.000706 0.001198 -0.000508 23 C -0.001284 -0.001121 -0.001176 24 H 0.000159 -0.000037 0.000376 25 C -0.000611 0.000198 -0.000619 26 O 0.001098 0.000877 0.001823 27 H -0.000858 0.000100 -0.000928 28 H 0.001788 0.001144 -0.001171 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.11534E-02, dE(actual): -0.66669E-03, Trust radius: 0.800000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 10 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.91888191 Hartree energy change -0.00066669 0.00028000 F constrained gradient max 0.00457375 0.00100000 F constrained gradient rms 0.00134910 0.00066667 F gradient max 0.00457393 gradient rms 0.00134910 cart. step max 0.20577426 0.01000000 F cart. step rms 0.06618063 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H 0.91306329 -7.77666882 -2.91069595 2 C -0.23292037 1.37273789 -2.40108116 3 O 0.02703933 1.75448536 -3.45062347 4 Br 1.91984855 -0.18267728 -0.48957163 5 Ru -0.62854202 0.71739440 -0.56789643 6 Ru 1.24862780 -2.58805406 -1.20545182 7 Br 0.26374483 2.97279068 0.37373196 8 O -1.00117877 -0.16206158 2.44975691 9 C -0.86016696 0.10119391 1.34679851 10 Br -1.35887039 -1.67978282 -1.53240251 11 Br 0.73519717 -3.14588269 1.29971303 12 O 1.77134473 -1.81730188 -4.13583624 13 H -0.62699698 -7.07525071 -2.35631197 14 C 1.56504483 -2.12654109 -3.03673684 15 C 3.00891725 -3.19881858 -0.93396888 16 O -3.48463289 1.79905268 -0.66624960 17 O 0.30533261 -4.63590205 -1.75380073 18 C 1.12711040 -5.87636799 -1.90986290 19 C 1.39787135 -6.41459455 -0.51271201 20 H 1.96167238 -7.35196213 -0.59375710 21 H 1.97818710 -5.71041921 0.08849804 22 H 0.45424919 -6.60344652 0.00933900 23 C 0.34807778 -6.84339151 -2.80115928 24 H 0.19354303 -6.42707837 -3.80632880 25 C -2.40710146 1.38467517 -0.62960781 26 O 4.09926572 -3.55320840 -0.76449925 27 H 2.06287722 -5.57984854 -2.40359908 28 H -0.08111503 -4.43590511 -2.63120854 Total System Charge 0.00000 Bonding info available! *** GOStep11 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H 0.000004 0.000252 0.000591 2 C -0.000287 -0.000659 0.000661 3 O 0.000301 0.000233 0.000242 4 Br 0.000403 -0.002386 -0.000335 5 Ru 0.000599 0.000730 -0.001655 6 Ru 0.000852 0.003539 -0.005014 7 Br -0.000102 0.000010 -0.000032 8 O 0.000290 -0.000278 0.000812 9 C -0.000173 -0.000609 -0.000342 10 Br 0.000880 -0.000870 0.000642 11 Br -0.001043 0.000422 0.001592 12 O 0.000239 0.000870 -0.000157 13 H 0.000135 0.000700 -0.000374 14 C -0.000791 -0.002468 0.004939 15 C -0.003682 0.000178 -0.004113 16 O 0.000016 0.000108 0.000327 17 O 0.001057 -0.002572 0.001138 18 C -0.000965 0.003061 0.002165 19 C -0.001026 -0.001093 0.000591 20 H 0.000134 0.000136 -0.000017 21 H 0.000598 -0.001481 -0.000064 22 H 0.000705 0.001277 -0.000176 23 C -0.000901 -0.001871 -0.000997 24 H 0.000321 0.000015 0.000177 25 C -0.000678 -0.000229 -0.000746 26 O 0.001847 0.000692 0.001498 27 H -0.000058 0.000543 -0.000678 28 H 0.001325 0.001753 -0.000676 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.61299E-03, dE(actual): -0.41601E-03, Trust radius: 0.800000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 11 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.91929792 Hartree energy change -0.00041601 0.00028000 F constrained gradient max 0.00500981 0.00100000 F constrained gradient rms 0.00142226 0.00066667 F gradient max 0.00500996 gradient rms 0.00142226 cart. step max 0.15278298 0.01000000 F cart. step rms 0.04426054 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H 1.01155916 -7.74795757 -2.95332691 2 C -0.25699180 1.36031702 -2.41330766 3 O -0.02457717 1.71530372 -3.47854236 4 Br 1.91463124 -0.19118967 -0.51003349 5 Ru -0.62324948 0.73949722 -0.56192742 6 Ru 1.23005420 -2.59596662 -1.19516293 7 Br 0.30901748 3.00107888 0.32417098 8 O -0.96271902 -0.09616997 2.47150697 9 C -0.83057898 0.15707049 1.36526261 10 Br -1.37857838 -1.66790395 -1.48160837 11 Br 0.76469388 -3.15364269 1.31613645 12 O 1.69926016 -1.84550133 -4.14102951 13 H -0.56623975 -7.09662910 -2.45129113 14 C 1.51704858 -2.14355793 -3.03462268 15 C 2.98831298 -3.22349425 -0.94566137 16 O -3.47171158 1.84279869 -0.63424460 17 O 0.29073379 -4.64768743 -1.73671782 18 C 1.13741792 -5.87352791 -1.88981029 19 C 1.35232294 -6.44226739 -0.49594698 20 H 1.99513855 -7.32832133 -0.56673755 21 H 1.82540411 -5.71297133 0.16620841 22 H 0.39356390 -6.72890386 -0.04982926 23 C 0.42289166 -6.82939593 -2.84331418 24 H 0.30626884 -6.38773662 -3.84303958 25 C -2.39591991 1.42336939 -0.60561759 26 O 4.07417111 -3.60114685 -0.80133878 27 H 2.09104491 -5.54795931 -2.32726602 28 H -0.11347964 -4.46033819 -2.60843351 Total System Charge 0.00000 Bonding info available! *** GOStep12 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H -0.000290 0.000097 0.000279 2 C 0.000701 0.000482 0.001316 3 O -0.000274 -0.000310 -0.000043 4 Br -0.000369 -0.003410 -0.001277 5 Ru -0.000901 0.000008 -0.001888 6 Ru 0.001179 0.003484 -0.003312 7 Br -0.000114 0.000003 -0.000115 8 O -0.000223 -0.000116 -0.000221 9 C 0.000595 0.000174 0.001125 10 Br 0.000562 -0.000465 0.000290 11 Br -0.000377 -0.000185 0.000872 12 O -0.000035 0.000728 -0.000408 13 H -0.000130 0.000384 -0.000084 14 C -0.000190 -0.001995 0.004409 15 C -0.002513 0.000026 -0.001926 16 O 0.000020 -0.000334 0.000122 17 O 0.001539 -0.001912 -0.000320 18 C -0.001116 0.002493 0.002357 19 C 0.000045 -0.000202 0.000122 20 H -0.000144 0.000006 -0.000256 21 H -0.000204 -0.000968 -0.000265 22 H 0.000404 0.000744 0.000108 23 C 0.000231 -0.001914 -0.000648 24 H 0.000293 0.000071 -0.000055 25 C -0.000340 0.000600 -0.000355 26 O 0.000817 0.000341 0.000327 27 H 0.000326 0.000455 -0.000134 28 H 0.000509 0.001714 -0.000018 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.19209E-03, dE(actual): -0.18292E-03, Trust radius: 0.800000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 12 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.91948084 Hartree energy change -0.00018292 0.00028000 T constrained gradient max 0.00441357 0.00100000 F constrained gradient rms 0.00116080 0.00066667 F gradient max 0.00441353 gradient rms 0.00116080 cart. step max 0.03234698 0.01000000 F cart. step rms 0.01071193 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H 1.01047773 -7.73372402 -2.98422016 2 C -0.26424284 1.35122035 -2.42011742 3 O -0.03330443 1.70188006 -3.48716073 4 Br 1.91286019 -0.18695819 -0.50177965 5 Ru -0.62404660 0.74373205 -0.56199380 6 Ru 1.23583533 -2.59805136 -1.18393106 7 Br 0.30950426 3.01022143 0.31032581 8 O -0.97029067 -0.07551883 2.47423591 9 C -0.83679989 0.17219655 1.36682556 10 Br -1.37148604 -1.66863243 -1.47486932 11 Br 0.77343522 -3.15858763 1.32480324 12 O 1.70624319 -1.85928572 -4.13520469 13 H -0.56388598 -7.10735568 -2.44303794 14 C 1.52423605 -2.14906343 -3.02687802 15 C 2.99416213 -3.22523528 -0.92476561 16 O -3.47055330 1.85108895 -0.64128440 17 O 0.29401010 -4.64656822 -1.72980691 18 C 1.13742913 -5.87528329 -1.89478575 19 C 1.36015495 -6.44994602 -0.50468465 20 H 2.02080185 -7.32254675 -0.57930095 21 H 1.81612270 -5.71355850 0.16206300 22 H 0.40642403 -6.76125084 -0.06295175 23 C 0.41490044 -6.82276303 -2.84894852 24 H 0.27516845 -6.36803496 -3.83985382 25 C -2.39660357 1.42694436 -0.60909207 26 O 4.07899036 -3.60509627 -0.78009230 27 H 2.08868560 -5.54843182 -2.33559418 28 H -0.12873871 -4.46422530 -2.59342439 Total System Charge 0.00000 Bonding info available! *** GOStep13 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H -0.000254 -0.000005 0.000169 2 C -0.000749 -0.000483 0.000931 3 O 0.000252 0.000195 -0.000250 4 Br -0.000530 -0.002629 -0.001158 5 Ru 0.000401 0.001258 -0.001198 6 Ru 0.000874 0.002188 -0.001618 7 Br 0.000039 0.000120 -0.000040 8 O 0.000018 0.000140 -0.000106 9 C -0.000559 -0.000074 0.000877 10 Br 0.000712 -0.000223 0.000094 11 Br -0.000008 -0.000283 0.000389 12 O -0.000088 0.000301 0.000198 13 H -0.000160 0.000045 0.000065 14 C -0.000281 -0.001000 0.002035 15 C -0.001162 -0.000098 -0.000158 16 O -0.000086 0.000141 -0.000030 17 O 0.000936 -0.000355 -0.001328 18 C -0.000387 0.000825 0.001905 19 C 0.000650 0.000128 0.000101 20 H -0.000344 -0.000175 -0.000198 21 H -0.000241 -0.000377 -0.000405 22 H -0.000053 0.000055 0.000217 23 C 0.000342 -0.000795 -0.000557 24 H 0.000079 0.000021 -0.000021 25 C -0.000103 -0.000409 -0.000004 26 O 0.000297 0.000326 -0.000319 27 H 0.000108 0.000217 0.000126 28 H 0.000297 0.000947 0.000282 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.76175E-04, dE(actual): -0.86690E-04, Trust radius: 0.800000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 13 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.91956753 Hartree energy change -0.00008669 0.00028000 T constrained gradient max 0.00263972 0.00100000 F constrained gradient rms 0.00070267 0.00066667 F gradient max 0.00263970 gradient rms 0.00070267 cart. step max 0.04888069 0.01000000 F cart. step rms 0.01356358 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H 1.00097364 -7.71356693 -3.01713291 2 C -0.25899933 1.34288388 -2.42580758 3 O -0.03074239 1.68564186 -3.49581885 4 Br 1.91221617 -0.18248782 -0.48888313 5 Ru -0.62493231 0.74332220 -0.56495459 6 Ru 1.23980024 -2.59879096 -1.17253906 7 Br 0.30565554 3.01256073 0.30318008 8 O -0.98115278 -0.06707100 2.47127896 9 C -0.84205504 0.17787111 1.36386162 10 Br -1.36671058 -1.67139342 -1.47540231 11 Br 0.77393880 -3.15683205 1.33383364 12 O 1.71956266 -1.87659212 -4.12965141 13 H -0.56614042 -7.11713778 -2.42365560 14 C 1.53414657 -2.15623048 -3.01933763 15 C 2.99930891 -3.22118920 -0.90135085 16 O -3.46974824 1.85348046 -0.65685622 17 O 0.29162367 -4.64545512 -1.71326525 18 C 1.13429095 -5.87342823 -1.90039689 19 C 1.37722812 -6.45720905 -0.51745084 20 H 2.05475134 -7.31576851 -0.60389893 21 H 1.82356254 -5.71754613 0.15261601 22 H 0.43281167 -6.79238246 -0.07260632 23 C 0.39776242 -6.81264808 -2.85014134 24 H 0.22628777 -6.34383034 -3.82944744 25 C -2.39597881 1.42941719 -0.61934108 26 O 4.08378146 -3.59914318 -0.75136476 27 H 2.07820027 -5.54170052 -2.35269857 28 H -0.14995317 -4.46760787 -2.56829332 Total System Charge 0.00000 Bonding info available! *** GOStep14 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H -0.000048 -0.000058 0.000087 2 C 0.000296 -0.000033 0.000443 3 O -0.000295 -0.000097 0.000039 4 Br -0.000382 -0.001313 -0.000528 5 Ru -0.001026 0.000599 -0.001096 6 Ru 0.000653 0.001109 -0.000115 7 Br 0.000023 0.000002 -0.000067 8 O -0.000326 0.000155 -0.000054 9 C 0.000294 0.000045 0.000704 10 Br 0.000414 -0.000037 -0.000048 11 Br 0.000174 -0.000158 0.000227 12 O -0.000017 0.000114 -0.000139 13 H -0.000069 -0.000189 0.000133 14 C -0.000216 -0.000203 0.000417 15 C 0.000686 0.000146 0.000953 16 O 0.000030 -0.000210 -0.000144 17 O -0.000373 0.000438 -0.001087 18 C 0.000228 -0.000611 0.000650 19 C 0.000390 0.000289 0.000132 20 H -0.000251 -0.000192 -0.000140 21 H -0.000161 -0.000175 -0.000365 22 H -0.000257 -0.000334 0.000193 23 C 0.000105 0.000345 -0.000091 24 H -0.000044 -0.000002 0.000058 25 C 0.000158 0.000317 0.000262 26 O -0.000475 0.000341 -0.000672 27 H -0.000026 0.000033 0.000153 28 H 0.000516 -0.000323 0.000095 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.47854E-04, dE(actual): -0.49381E-04, Trust radius: 0.800000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 14 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.91961692 Hartree energy change -0.00004938 0.00028000 T constrained gradient max 0.00132489 0.00100000 F constrained gradient rms 0.00041261 0.00066667 T gradient max 0.00132498 gradient rms 0.00041261 cart. step max 0.02925434 0.01000000 F cart. step rms 0.00852989 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H 0.99650523 -7.70237343 -3.03190452 2 C -0.25330838 1.34096489 -2.42849520 3 O -0.01737328 1.68209972 -3.49743113 4 Br 1.91297370 -0.17979244 -0.48105928 5 Ru -0.62432092 0.74219372 -0.56733133 6 Ru 1.23784946 -2.59879416 -1.16767063 7 Br 0.30010480 3.01233962 0.30500403 8 O -0.98169582 -0.07347545 2.46616736 9 C -0.84567053 0.17428810 1.35906265 10 Br -1.36686456 -1.67108841 -1.48037033 11 Br 0.76430602 -3.15368196 1.33653070 12 O 1.72801923 -1.88797200 -4.12689378 13 H -0.56677402 -7.12481489 -2.40945411 14 C 1.53838949 -2.16112382 -3.01580930 15 C 2.99715007 -3.22052937 -0.89131211 16 O -3.46749136 1.85625283 -0.66735750 17 O 0.28668059 -4.64485711 -1.70216550 18 C 1.13096232 -5.87034286 -1.90313191 19 C 1.39104564 -6.45799419 -0.52473469 20 H 2.07717934 -7.30882711 -0.61971691 21 H 1.83583828 -5.71695304 0.14505954 22 H 0.45385030 -6.80456648 -0.07381462 23 C 0.38766016 -6.80842862 -2.84809138 24 H 0.19703343 -6.33383947 -3.82108421 25 C -2.39527402 1.42840576 -0.62696399 26 O 4.08175825 -3.59640756 -0.73659800 27 H 2.06866239 -5.53398100 -2.36476237 28 H -0.16770612 -4.46953509 -2.55119605 Total System Charge 0.00000 Bonding info available! *** GOStep15 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H 0.000090 -0.000067 -0.000029 2 C -0.000548 -0.000203 0.000378 3 O 0.000115 0.000066 -0.000292 4 Br -0.000184 -0.000515 -0.000039 5 Ru 0.000039 0.000527 -0.000510 6 Ru -0.000541 0.000202 0.000369 7 Br -0.000011 0.000012 -0.000028 8 O 0.000097 0.000169 -0.000308 9 C -0.000371 -0.000128 0.000562 10 Br 0.000634 -0.000051 0.000029 11 Br 0.000180 0.000064 -0.000104 12 O -0.000054 -0.000084 0.000124 13 H 0.000058 -0.000181 0.000104 14 C -0.000002 0.000104 -0.000356 15 C 0.000749 0.000162 0.000672 16 O -0.000113 0.000126 -0.000126 17 O -0.000415 0.001639 -0.000437 18 C 0.000053 -0.001054 0.000171 19 C 0.000053 0.000089 0.000182 20 H -0.000073 -0.000120 -0.000002 21 H -0.000024 -0.000198 -0.000258 22 H -0.000141 -0.000300 0.000068 23 C 0.000020 0.000535 0.000135 24 H -0.000092 -0.000017 0.000097 25 C 0.000218 -0.000236 0.000169 26 O -0.000177 0.000295 -0.000480 27 H -0.000020 -0.000063 0.000106 28 H 0.000460 -0.000772 -0.000199 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.20128E-04, dE(actual): -0.27255E-04, Trust radius: 0.800000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 15 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.91964417 Hartree energy change -0.00002726 0.00028000 T constrained gradient max 0.00164279 0.00100000 F constrained gradient rms 0.00035150 0.00066667 T gradient max 0.00164279 gradient rms 0.00035150 cart. step max 0.02477112 0.01000000 F cart. step rms 0.00849479 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H 0.99530565 -7.69250581 -3.04249408 2 C -0.24261554 1.33736531 -2.43075609 3 O -0.00048883 1.67686028 -3.49867999 4 Br 1.91358041 -0.17922836 -0.47431181 5 Ru -0.62295091 0.74149458 -0.56958911 6 Ru 1.23181748 -2.59968157 -1.16176964 7 Br 0.29827291 3.01219776 0.30464978 8 O -0.98285666 -0.07770550 2.46169767 9 C -0.84687641 0.17277190 1.35504563 10 Br -1.37172407 -1.67034660 -1.48109027 11 Br 0.75079410 -3.15167660 1.34065336 12 O 1.72874306 -1.89850400 -4.12256756 13 H -0.56606978 -7.12949406 -2.40140087 14 C 1.53551800 -2.16653658 -3.01088767 15 C 2.99061067 -3.22170397 -0.88404831 16 O -3.46438852 1.85958970 -0.67899842 17 O 0.27897004 -4.64658522 -1.68864018 18 C 1.12838300 -5.86599173 -1.90527144 19 C 1.40613252 -6.45889152 -0.53242487 20 H 2.10195046 -7.30065613 -0.63734188 21 H 1.84806562 -5.71703595 0.13850867 22 H 0.47674122 -6.81832425 -0.07610744 23 C 0.38177882 -6.80418078 -2.84745260 24 H 0.17837886 -6.32574003 -3.81601886 25 C -2.39289606 1.43043107 -0.63546448 26 O 4.07547285 -3.59526797 -0.72536736 27 H 2.05922184 -5.52179170 -2.37498882 28 H -0.18938103 -4.47169610 -2.53040793 Total System Charge 0.00000 Bonding info available! *** GOStep16 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H 0.000162 0.000009 -0.000103 2 C -0.000095 -0.000277 -0.000197 3 O -0.000056 0.000040 0.000097 4 Br 0.000077 0.000351 0.000321 5 Ru -0.000174 0.000245 -0.000100 6 Ru -0.000685 -0.000049 0.000582 7 Br -0.000086 -0.000027 -0.000011 8 O 0.000027 -0.000041 0.000199 9 C 0.000108 -0.000096 -0.000257 10 Br 0.000467 0.000019 0.000102 11 Br 0.000001 0.000158 -0.000147 12 O 0.000048 -0.000162 0.000143 13 H 0.000110 -0.000106 0.000007 14 C -0.000083 0.000196 -0.000503 15 C 0.000694 -0.000006 0.000017 16 O 0.000024 0.000004 -0.000050 17 O -0.000558 0.001601 -0.000001 18 C 0.000079 -0.001059 0.000031 19 C -0.000394 -0.000127 0.000195 20 H 0.000123 -0.000029 0.000065 21 H 0.000054 -0.000296 -0.000144 22 H 0.000069 -0.000112 -0.000043 23 C -0.000081 0.000347 0.000356 24 H -0.000089 -0.000021 0.000039 25 C 0.000013 0.000012 -0.000043 26 O -0.000077 0.000390 -0.000171 27 H 0.000065 -0.000140 0.000035 28 H 0.000259 -0.000826 -0.000417 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.15454E-04, dE(actual): -0.15710E-04, Trust radius: 0.800000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 16 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.91965988 Hartree energy change -0.00001571 0.00028000 T constrained gradient max 0.00160464 0.00100000 F constrained gradient rms 0.00031485 0.00066667 T gradient max 0.00160463 gradient rms 0.00031485 cart. step max 0.02707602 0.01000000 F cart. step rms 0.00937737 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H 0.99101260 -7.68517245 -3.04976846 2 C -0.23153237 1.33389840 -2.43262510 3 O 0.01873149 1.66891141 -3.50011829 4 Br 1.91362249 -0.18077384 -0.46781957 5 Ru -0.62149080 0.74075224 -0.57175806 6 Ru 1.22521888 -2.60202118 -1.15398543 7 Br 0.29877002 3.01205334 0.30201975 8 O -0.98856573 -0.07674459 2.45806266 9 C -0.85166523 0.17475371 1.35186569 10 Br -1.37750308 -1.67036228 -1.47944549 11 Br 0.73804962 -3.15085342 1.34725481 12 O 1.72589790 -1.90787215 -4.11580256 13 H -0.56741480 -7.13017720 -2.39444284 14 C 1.53193508 -2.17260014 -3.00345609 15 C 2.98319382 -3.22411350 -0.87505382 16 O -3.46090517 1.86355437 -0.69242763 17 O 0.27106383 -4.64967671 -1.67401491 18 C 1.12620065 -5.86115345 -1.90875824 19 C 1.42445088 -6.45971432 -0.54263244 20 H 2.12860019 -7.29283097 -0.65978236 21 H 1.86542869 -5.71754772 0.12865593 22 H 0.50381724 -6.83138889 -0.07889448 23 C 0.37547731 -6.80001242 -2.84726206 24 H 0.16242507 -6.31959415 -3.81279528 25 C -2.39028371 1.43265693 -0.64503181 26 O 4.06783810 -3.59673619 -0.71250633 27 H 2.04882390 -5.50773751 -2.38777096 28 H -0.21170717 -4.47233116 -2.50723121 Total System Charge 0.00000 Bonding info available! *** GOStep17 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H 0.000147 0.000086 -0.000104 2 C -0.000218 0.000168 0.000006 3 O 0.000080 -0.000094 -0.000194 4 Br 0.000312 0.000879 0.000450 5 Ru 0.000227 -0.000538 0.000214 6 Ru -0.000930 -0.000452 0.000595 7 Br -0.000134 -0.000060 -0.000030 8 O 0.000212 -0.000100 -0.000286 9 C -0.000078 0.000096 -0.000003 10 Br 0.000341 0.000057 0.000185 11 Br -0.000110 0.000221 -0.000150 12 O -0.000043 -0.000198 0.000078 13 H 0.000112 -0.000031 -0.000072 14 C 0.000240 0.000220 -0.000256 15 C 0.000492 0.000152 -0.000709 16 O -0.000060 0.000021 0.000015 17 O -0.000571 0.001145 0.000111 18 C 0.000245 -0.000715 0.000148 19 C -0.000673 -0.000308 0.000130 20 H 0.000212 0.000065 0.000058 21 H 0.000068 -0.000351 -0.000083 22 H 0.000210 0.000075 -0.000089 23 C -0.000162 0.000005 0.000466 24 H -0.000036 -0.000010 -0.000025 25 C -0.000021 0.000048 -0.000219 26 O -0.000060 0.000370 0.000142 27 H 0.000106 -0.000140 0.000001 28 H 0.000093 -0.000611 -0.000379 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.12528E-04, dE(actual): -0.73582E-05, Trust radius: 0.800000, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 17 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.91966724 Hartree energy change -0.00000736 0.00028000 T constrained gradient max 0.00114854 0.00100000 F constrained gradient rms 0.00031831 0.00066667 T gradient max 0.00114852 gradient rms 0.00031831 cart. step max 0.04225831 0.01000000 F cart. step rms 0.01417936 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H 0.97902085 -7.67756813 -3.05925298 2 C -0.21586847 1.32552126 -2.43555559 3 O 0.04321830 1.65794001 -3.50161963 4 Br 1.91181616 -0.18402851 -0.45659633 5 Ru -0.62061542 0.74067827 -0.57429607 6 Ru 1.21817975 -2.60651350 -1.14059569 7 Br 0.30064631 3.01376054 0.29412463 8 O -1.00503942 -0.06753161 2.45489375 9 C -0.86158307 0.18217098 1.34898517 10 Br -1.38379683 -1.67159809 -1.47389176 11 Br 0.72350489 -3.15355956 1.35878987 12 O 1.72399431 -1.91876273 -4.10281110 13 H -0.57215095 -7.12884866 -2.38213958 14 C 1.52764805 -2.18078812 -2.99024889 15 C 2.97442281 -3.22958486 -0.85839147 16 O -3.45707445 1.86938323 -0.71401613 17 O 0.26276397 -4.65429317 -1.65485752 18 C 1.12340376 -5.85526116 -1.91602922 19 C 1.45352702 -6.46068725 -0.56020076 20 H 2.16603246 -7.28365778 -0.69617841 21 H 1.89696377 -5.71824612 0.10920919 22 H 0.54607555 -6.84708718 -0.08291133 23 C 0.36354688 -6.79479265 -2.84690943 24 H 0.13620714 -6.31259990 -3.80826144 25 C -2.38767354 1.43644188 -0.65968467 26 O 4.05852043 -3.60197426 -0.69146754 27 H 2.03326490 -5.48992811 -2.41023444 28 H -0.23946547 -4.47141864 -2.47537720 Total System Charge 0.00000 Bonding info available! *** GOStep18 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H 0.000064 0.000110 -0.000036 2 C 0.000275 -0.000064 -0.000377 3 O -0.000084 -0.000010 0.000076 4 Br 0.000414 0.001391 0.000443 5 Ru 0.000085 -0.000519 0.000555 6 Ru -0.000561 -0.000905 0.000412 7 Br -0.000111 -0.000043 -0.000026 8 O 0.000050 -0.000210 0.000065 9 C 0.000223 0.000227 -0.000539 10 Br 0.000312 0.000090 0.000242 11 Br -0.000217 0.000157 -0.000193 12 O 0.000022 -0.000226 0.000150 13 H 0.000067 0.000035 -0.000081 14 C 0.000048 0.000174 -0.000057 15 C 0.000051 0.000222 -0.001146 16 O 0.000065 -0.000033 0.000068 17 O -0.000424 0.000505 -0.000116 18 C 0.000295 -0.000290 0.000469 19 C -0.000593 -0.000432 0.000022 20 H 0.000185 0.000127 0.000046 21 H 0.000046 -0.000288 -0.000044 22 H 0.000257 0.000171 -0.000074 23 C -0.000110 -0.000294 0.000338 24 H 0.000031 0.000011 -0.000095 25 C -0.000305 0.000050 -0.000297 26 O -0.000052 0.000359 0.000358 27 H 0.000046 -0.000085 -0.000003 28 H -0.000078 -0.000228 -0.000163 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.14220E-04, dE(actual): -0.11354E-05, Trust radius: 0.020980, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 18 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.91966837 Hartree energy change -0.00000114 0.00028000 T constrained gradient max 0.00137970 0.00100000 F constrained gradient rms 0.00032771 0.00066667 T gradient max 0.00137973 gradient rms 0.00032771 cart. step max 0.01124697 0.01000000 F cart. step rms 0.00395035 0.00666667 T -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H 0.97485968 -7.67710953 -3.06100324 2 C -0.21411488 1.32396774 -2.43608502 3 O 0.04677316 1.65477966 -3.50221827 4 Br 1.91021707 -0.18641505 -0.45432352 5 Ru -0.62105956 0.74098558 -0.57468828 6 Ru 1.21747503 -2.60870018 -1.13672485 7 Br 0.30328239 3.01424386 0.29021275 8 O -1.01323433 -0.06063032 2.45520711 9 C -0.86652925 0.18671539 1.34921789 10 Br -1.38476373 -1.67243047 -1.47180404 11 Br 0.72336733 -3.15547103 1.36285821 12 O 1.72331997 -1.91938995 -4.09848380 13 H -0.57347751 -7.12778924 -2.37844481 14 C 1.52770397 -2.18267215 -2.98600457 15 C 2.97240262 -3.23389732 -0.85224109 16 O -3.45655455 1.87156803 -0.71890291 17 O 0.26178243 -4.65591554 -1.65144232 18 C 1.12335007 -5.85400706 -1.91898542 19 C 1.46163734 -6.46002141 -0.56541737 20 H 2.17496865 -7.28149179 -0.70580135 21 H 1.90650714 -5.71709414 0.10250423 22 H 0.55732252 -6.84897696 -0.08397017 23 C 0.36045851 -6.79398090 -2.84709025 24 H 0.12947958 -6.31202235 -3.80760897 25 C -2.38731671 1.43842170 -0.66267393 26 O 4.05544403 -3.60932999 -0.68509419 27 H 2.02991516 -5.48601275 -2.41727074 28 H -0.24372643 -4.47015768 -2.46924564 Total System Charge 0.00000 Bonding info available! *** GOStep19 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H 0.000007 0.000058 0.000031 2 C 0.000087 0.000177 -0.000225 3 O -0.000003 -0.000084 -0.000023 4 Br 0.000314 0.001215 0.000294 5 Ru 0.000209 -0.000724 0.000483 6 Ru -0.000395 -0.001010 0.000215 7 Br -0.000068 -0.000026 -0.000053 8 O 0.000050 -0.000173 -0.000071 9 C 0.000020 0.000373 -0.000324 10 Br 0.000325 0.000037 0.000207 11 Br -0.000105 0.000116 -0.000220 12 O -0.000011 -0.000144 -0.000096 13 H 0.000025 0.000013 -0.000010 14 C 0.000077 0.000118 0.000296 15 C -0.000162 0.000296 -0.000866 16 O -0.000010 -0.000070 0.000037 17 O -0.000233 0.000096 -0.000283 18 C 0.000243 -0.000089 0.000548 19 C -0.000376 -0.000241 -0.000002 20 H 0.000088 0.000087 -0.000006 21 H 0.000009 -0.000169 -0.000045 22 H 0.000151 0.000087 -0.000002 23 C -0.000054 -0.000213 0.000087 24 H 0.000040 0.000008 -0.000057 25 C -0.000192 0.000122 -0.000198 26 O -0.000004 0.000238 0.000262 27 H 0.000023 -0.000020 0.000037 28 H -0.000055 -0.000079 -0.000019 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.88399E-05, dE(actual): -0.11849E-04, Trust radius: 0.041959, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 19 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.91968022 Hartree energy change -0.00001185 0.00028000 T constrained gradient max 0.00120275 0.00100000 F constrained gradient rms 0.00027503 0.00066667 T gradient max 0.00120277 gradient rms 0.00027503 cart. step max 0.02565541 0.01000000 F cart. step rms 0.00875580 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H 0.96390232 -7.67642708 -3.06468113 2 C -0.20994726 1.32110495 -2.43715575 3 O 0.05293296 1.65196247 -3.50279697 4 Br 1.90646100 -0.19115242 -0.44854731 5 Ru -0.62252275 0.74148532 -0.57597015 6 Ru 1.21665382 -2.61233064 -1.12938508 7 Br 0.30659159 3.01444942 0.28503964 8 O -1.03016379 -0.05111736 2.45427844 9 C -0.87627088 0.19224797 1.34841906 10 Br -1.38588156 -1.67344824 -1.47147232 11 Br 0.72073204 -3.15950771 1.36994010 12 O 1.72788861 -1.92043249 -4.08951619 13 H -0.57685687 -7.12827943 -2.36491537 14 C 1.53055455 -2.18616330 -2.97794856 15 C 2.96880109 -3.24189615 -0.83777822 16 O -3.45502580 1.87804586 -0.72947659 17 O 0.26019034 -4.65820000 -1.64540546 18 C 1.12245687 -5.85158514 -1.92590010 19 C 1.48010429 -6.45737903 -0.57706806 20 H 2.19412092 -7.27657060 -0.72668339 21 H 1.93014330 -5.71319377 0.08594062 22 H 0.58297793 -6.85001851 -0.08479444 23 C 0.35107851 -6.79360757 -2.84496576 24 H 0.10817488 -6.31262237 -3.80285034 25 C -2.38722600 1.44184005 -0.66931539 26 O 4.04945035 -3.62344017 -0.66916556 27 H 2.02133282 -5.47954865 -2.43506449 28 H -0.25116360 -4.46704923 -2.45828581 Total System Charge 0.00000 Bonding info available! *** GOStep20 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H -0.000071 -0.000055 0.000114 2 C 0.000183 -0.000030 -0.000098 3 O -0.000041 0.000047 -0.000122 4 Br 0.000038 0.000747 0.000051 5 Ru -0.000018 -0.000230 0.000370 6 Ru 0.000031 -0.000881 -0.000106 7 Br 0.000050 0.000047 -0.000070 8 O -0.000064 0.000001 -0.000250 9 C 0.000005 0.000248 -0.000033 10 Br 0.000290 -0.000015 0.000116 11 Br 0.000090 -0.000004 -0.000245 12 O -0.000051 -0.000079 0.000061 13 H -0.000033 -0.000030 0.000113 14 C -0.000039 0.000055 0.000144 15 C -0.000165 0.000293 -0.000086 16 O 0.000006 0.000043 -0.000037 17 O 0.000016 -0.000400 -0.000415 18 C -0.000048 0.000236 0.000504 19 C 0.000074 0.000028 -0.000051 20 H -0.000048 -0.000015 -0.000015 21 H -0.000039 0.000030 -0.000043 22 H -0.000045 -0.000061 0.000092 23 C 0.000090 -0.000009 -0.000286 24 H 0.000064 -0.000006 0.000061 25 C -0.000178 -0.000175 0.000026 26 O -0.000119 0.000055 -0.000019 27 H -0.000010 0.000050 0.000087 28 H 0.000033 0.000110 0.000137 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.13419E-04, dE(actual): -0.16951E-04, Trust radius: 0.083919, all in a.u. ---------------------------------------------------------------------- Geometry Convergence after Step 20 (Hartree/Angstrom,Angstrom) ---------------------------------------------------------------------- current energy -5.91969717 Hartree energy change -0.00001695 0.00028000 T constrained gradient max 0.00088470 0.00100000 T constrained gradient rms 0.00018815 0.00066667 T gradient max 0.00088471 gradient rms 0.00018815 cart. step max 0.04007827 0.01000000 F cart. step rms 0.01354365 0.00666667 F -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H 0.94544370 -7.67337170 -3.07125235 2 C -0.19986670 1.31861927 -2.43827847 3 O 0.07079932 1.64746094 -3.50251484 4 Br 1.90347000 -0.19470344 -0.43768030 5 Ru -0.62335986 0.74069919 -0.57865928 6 Ru 1.21402482 -2.61533888 -1.11949838 7 Br 0.30561514 3.01307089 0.28430350 8 O -1.04781895 -0.04781203 2.45009329 9 C -0.88834631 0.19388636 1.34457025 10 Br -1.38746620 -1.67394692 -1.47593272 11 Br 0.70764530 -3.16160997 1.37776539 12 O 1.73932690 -1.92588744 -4.07809332 13 H -0.58315148 -7.13159810 -2.34044194 14 C 1.53650804 -2.19118691 -2.96737575 15 C 2.96407412 -3.24615065 -0.81830627 16 O -3.45295348 1.88225615 -0.74780794 17 O 0.25667944 -4.66047768 -1.63408187 18 C 1.11916950 -5.84806806 -1.93529074 19 C 1.50786200 -6.45414612 -0.59497552 20 H 2.22349115 -7.26887851 -0.76014772 21 H 1.96693500 -5.70885214 0.06049165 22 H 0.62305620 -6.85265749 -0.08544249 23 C 0.33352614 -6.79311356 -2.83905596 24 H 0.06925404 -6.31285356 -3.79156712 25 C -2.38589502 1.44513510 -0.68163572 26 O 4.04366995 -3.62806785 -0.64428157 27 H 2.00522848 -5.47050740 -2.46261391 28 H -0.26743155 -4.46473332 -2.43781448 Total System Charge 0.00000 Bonding info available! *** GOStep21 *** Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H -0.000089 -0.000067 0.000146 2 C 0.000005 0.000257 -0.000324 3 O 0.000017 -0.000098 0.000043 4 Br 0.000045 0.000772 0.000045 5 Ru 0.000058 -0.000641 0.000488 6 Ru 0.000139 -0.000738 -0.000101 7 Br 0.000061 0.000054 -0.000093 8 O -0.000051 -0.000044 0.000066 9 C -0.000124 0.000340 -0.000388 10 Br 0.000156 -0.000017 0.000077 11 Br 0.000134 -0.000050 -0.000197 12 O -0.000018 -0.000001 -0.000073 13 H -0.000041 -0.000012 0.000119 14 C -0.000078 0.000012 0.000100 15 C 0.000053 0.000117 0.000161 16 O -0.000045 -0.000117 -0.000051 17 O -0.000035 -0.000662 -0.000310 18 C -0.000129 0.000281 0.000320 19 C 0.000256 0.000093 -0.000087 20 H -0.000067 -0.000021 0.000007 21 H -0.000033 0.000114 -0.000004 22 H -0.000088 -0.000067 0.000100 23 C 0.000112 0.000052 -0.000262 24 H 0.000066 -0.000006 0.000071 25 C 0.000003 0.000167 0.000026 26 O -0.000296 0.000055 -0.000086 27 H -0.000036 0.000030 0.000066 28 H 0.000025 0.000195 0.000139 ---------------------------------------- Mulliken charges used for AMS results%charges... dE(predicted): -0.56112E-05, dE(actual): 0.10991E-05, Trust radius: 0.020000, all in a.u. --------------------------------------------------------- Geometry Convergence after Step 21 ** CONVERGED ** --------------------------------------------------------- current energy -5.91969607 Hartree energy change 0.00000110 0.00028000 T constrained gradient max 0.00076090 0.00100000 T constrained gradient rms 0.00020850 0.00066667 T gradient max 0.00076088 gradient rms 0.00020850 cart. step max 0.00686539 0.01000000 T cart. step rms 0.00221132 0.00666667 T Geometry optimization converged Optimized geometry: -------- Geometry -------- Atoms Index Symbol x (angstrom) y (angstrom) z (angstrom) 1 H 0.94544370 -7.67337170 -3.07125235 2 C -0.19986670 1.31861927 -2.43827847 3 O 0.07079932 1.64746094 -3.50251484 4 Br 1.90347000 -0.19470344 -0.43768030 5 Ru -0.62335986 0.74069919 -0.57865928 6 Ru 1.21402482 -2.61533888 -1.11949838 7 Br 0.30561514 3.01307089 0.28430350 8 O -1.04781895 -0.04781203 2.45009329 9 C -0.88834631 0.19388636 1.34457025 10 Br -1.38746620 -1.67394692 -1.47593272 11 Br 0.70764530 -3.16160997 1.37776539 12 O 1.73932690 -1.92588744 -4.07809332 13 H -0.58315148 -7.13159810 -2.34044194 14 C 1.53650804 -2.19118691 -2.96737575 15 C 2.96407412 -3.24615065 -0.81830627 16 O -3.45295348 1.88225615 -0.74780794 17 O 0.25667944 -4.66047768 -1.63408187 18 C 1.11916950 -5.84806806 -1.93529074 19 C 1.50786200 -6.45414612 -0.59497552 20 H 2.22349115 -7.26887851 -0.76014772 21 H 1.96693500 -5.70885214 0.06049165 22 H 0.62305620 -6.85265749 -0.08544249 23 C 0.33352614 -6.79311356 -2.83905596 24 H 0.06925404 -6.31285356 -3.79156712 25 C -2.38589502 1.44513510 -0.68163572 26 O 4.04366995 -3.62806785 -0.64428157 27 H 2.00522848 -5.47050740 -2.46261391 28 H -0.26743155 -4.46473332 -2.43781448 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_kid0.1906636775/GOStep21.rkf 0 *** GOStep21 ** * =============================== 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 H 0.9454 -7.6734 -3.0713 1.00 1.00 1.0078 2 C -0.1999 1.3186 -2.4383 6.00 4.00 12.0000 3 O 0.0708 1.6475 -3.5025 8.00 6.00 15.9949 4 Br 1.9035 -0.1947 -0.4377 35.00 7.00 78.9183 5 Ru -0.6234 0.7407 -0.5787 44.00 8.00 101.9043 6 Ru 1.2140 -2.6153 -1.1195 44.00 8.00 101.9043 7 Br 0.3056 3.0131 0.2843 35.00 7.00 78.9183 8 O -1.0478 -0.0478 2.4501 8.00 6.00 15.9949 9 C -0.8883 0.1939 1.3446 6.00 4.00 12.0000 10 Br -1.3875 -1.6739 -1.4759 35.00 7.00 78.9183 11 Br 0.7076 -3.1616 1.3778 35.00 7.00 78.9183 12 O 1.7393 -1.9259 -4.0781 8.00 6.00 15.9949 13 H -0.5832 -7.1316 -2.3404 1.00 1.00 1.0078 14 C 1.5365 -2.1912 -2.9674 6.00 4.00 12.0000 15 C 2.9641 -3.2462 -0.8183 6.00 4.00 12.0000 16 O -3.4530 1.8823 -0.7478 8.00 6.00 15.9949 17 O 0.2567 -4.6605 -1.6341 8.00 6.00 15.9949 18 C 1.1192 -5.8481 -1.9353 6.00 4.00 12.0000 19 C 1.5079 -6.4541 -0.5950 6.00 4.00 12.0000 20 H 2.2235 -7.2689 -0.7601 1.00 1.00 1.0078 21 H 1.9669 -5.7089 0.0605 1.00 1.00 1.0078 22 H 0.6231 -6.8527 -0.0854 1.00 1.00 1.0078 23 C 0.3335 -6.7931 -2.8391 6.00 4.00 12.0000 24 H 0.0693 -6.3129 -3.7916 1.00 1.00 1.0078 25 C -2.3859 1.4451 -0.6816 6.00 4.00 12.0000 26 O 4.0437 -3.6281 -0.6443 8.00 6.00 15.9949 27 H 2.0052 -5.4705 -2.4626 1.00 1.00 1.0078 28 H -0.2674 -4.4647 -2.4378 1.00 1.00 1.0078 FRAGMENTS ========= Atoms in this Fragment Cart. coord.s (Angstrom) ------------------------------------------------------- 1 H 1 H 0.9454 -7.6734 -3.0713 2 H 13 H -0.5832 -7.1316 -2.3404 3 H 20 H 2.2235 -7.2689 -0.7601 4 H 21 H 1.9669 -5.7089 0.0605 5 H 22 H 0.6231 -6.8527 -0.0854 6 H 24 H 0.0693 -6.3129 -3.7916 7 H 27 H 2.0052 -5.4705 -2.4626 8 H 28 H -0.2674 -4.4647 -2.4378 9 C 2 C -0.1999 1.3186 -2.4383 10 C 9 C -0.8883 0.1939 1.3446 11 C 14 C 1.5365 -2.1912 -2.9674 12 C 15 C 2.9641 -3.2462 -0.8183 13 C 18 C 1.1192 -5.8481 -1.9353 14 C 19 C 1.5079 -6.4541 -0.5950 15 C 23 C 0.3335 -6.7931 -2.8391 16 C 25 C -2.3859 1.4451 -0.6816 17 O 3 O 0.0708 1.6475 -3.5025 18 O 8 O -1.0478 -0.0478 2.4501 19 O 12 O 1.7393 -1.9259 -4.0781 20 O 16 O -3.4530 1.8823 -0.7478 21 O 17 O 0.2567 -4.6605 -1.6341 22 O 26 O 4.0437 -3.6281 -0.6443 23 Br 4 Br 1.9035 -0.1947 -0.4377 24 Br 7 Br 0.3056 3.0131 0.2843 25 Br 10 Br -1.3875 -1.6739 -1.4759 26 Br 11 Br 0.7076 -3.1616 1.3778 27 Ru 5 Ru -0.6234 0.7407 -0.5787 28 Ru 6 Ru 1.2140 -2.6153 -1.1195 ===================================== 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: 120 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) : 396 NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. === A === Nr. of SFOs : 396 Cartesian basis functions that participate in this irrep (total number = 532) : 49 68 87 106 125 144 163 182 201 220 239 258 277 296 315 316 317 318 321 319 322 320 323 324 325 326 327 328 329 348 349 350 351 354 352 355 353 356 357 358 359 360 361 362 381 382 383 384 387 385 388 386 389 390 391 392 393 394 395 414 415 416 417 420 418 421 419 422 423 424 425 426 427 428 447 448 449 450 451 454 457 452 455 458 453 456 459 460 461 462 463 464 465 490 491 492 493 494 497 500 495 498 501 496 499 502 503 504 505 506 507 508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 50 51 52 53 56 59 54 57 60 55 58 61 62 63 64 65 66 67 69 70 71 72 75 78 73 76 79 74 77 80 81 82 83 84 85 86 88 89 90 91 94 97 92 95 98 93 96 99 100 101 102 103 104 105 107 108 109 110 113 116 111 114 117 112 115 118 119 120 121 122 123 124 126 127 128 129 132 135 130 133 136 131 134 137 138 139 140 141 142 143 145 146 147 148 151 154 149 152 155 150 153 156 157 158 159 160 161 162 164 165 166 167 170 173 168 171 174 169 172 175 176 177 178 179 180 181 183 184 185 186 189 192 187 190 193 188 191 194 195 196 197 198 199 200 202 203 204 205 208 211 206 209 212 207 210 213 214 215 216 217 218 219 221 222 223 224 227 230 225 228 231 226 229 232 233 234 235 236 237 238 240 241 242 243 246 249 244 247 250 245 248 251 252 253 254 255 256 257 259 260 261 262 265 268 263 266 269 264 267 270 271 272 273 274 275 276 278 279 280 281 284 287 282 285 288 283 286 289 290 291 292 293 294 295 297 298 299 300 303 306 301 304 307 302 305 308 309 310 311 312 313 314 330 331 332 333 336 339 334 337 340 335 338 341 342 343 344 345 346 347 363 364 365 366 369 372 367 370 373 368 371 374 375 376 377 378 379 380 396 397 398 399 402 405 400 403 406 401 404 407 408 409 410 411 412 413 429 430 431 432 435 438 433 436 439 434 437 440 441 442 443 444 445 446 466 467 468 487 488 489 469 475 481 470 476 482 471 477 483 472 478 484 473 479 485 474 480 486 509 510 511 530 531 532 512 518 524 513 519 525 514 520 526 515 521 527 516 522 528 517 523 529 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 113 1.000 -0.240 au H 1.00 1 S 1 ( -6.532 eV) 2 114 -- 0.088 au H 1.00 2 S 1 ( 2.395 eV) 3 115 -- 1.502 au H 1.00 3 S 1 ( 40.869 eV) 4 116 -- 0.406 au H 1.00 1 P:x 1 ( 11.052 eV) 5 117 -- 0.406 au H 1.00 1 P:y 1 ( 11.052 eV) 6 118 -- 0.406 au H 1.00 1 P:z 1 ( 11.052 eV) 7 119 1.000 -0.240 au H 1.00 1 S 2 ( -6.532 eV) 8 120 -- 0.088 au H 1.00 2 S 2 ( 2.395 eV) 9 121 -- 1.502 au H 1.00 3 S 2 ( 40.869 eV) 10 122 -- 0.406 au H 1.00 1 P:x 2 ( 11.052 eV) 11 123 -- 0.406 au H 1.00 1 P:y 2 ( 11.052 eV) 12 124 -- 0.406 au H 1.00 1 P:z 2 ( 11.052 eV) 13 125 1.000 -0.240 au H 1.00 1 S 3 ( -6.532 eV) 14 126 -- 0.088 au H 1.00 2 S 3 ( 2.395 eV) 15 127 -- 1.502 au H 1.00 3 S 3 ( 40.869 eV) 16 128 -- 0.406 au H 1.00 1 P:x 3 ( 11.052 eV) 17 129 -- 0.406 au H 1.00 1 P:y 3 ( 11.052 eV) 18 130 -- 0.406 au H 1.00 1 P:z 3 ( 11.052 eV) 19 131 1.000 -0.240 au H 1.00 1 S 4 ( -6.532 eV) 20 132 -- 0.088 au H 1.00 2 S 4 ( 2.395 eV) 21 133 -- 1.502 au H 1.00 3 S 4 ( 40.869 eV) 22 134 -- 0.406 au H 1.00 1 P:x 4 ( 11.052 eV) 23 135 -- 0.406 au H 1.00 1 P:y 4 ( 11.052 eV) 24 136 -- 0.406 au H 1.00 1 P:z 4 ( 11.052 eV) 25 137 1.000 -0.240 au H 1.00 1 S 5 ( -6.532 eV) 26 138 -- 0.088 au H 1.00 2 S 5 ( 2.395 eV) 27 139 -- 1.502 au H 1.00 3 S 5 ( 40.869 eV) 28 140 -- 0.406 au H 1.00 1 P:x 5 ( 11.052 eV) 29 141 -- 0.406 au H 1.00 1 P:y 5 ( 11.052 eV) 30 142 -- 0.406 au H 1.00 1 P:z 5 ( 11.052 eV) 31 143 1.000 -0.240 au H 1.00 1 S 6 ( -6.532 eV) 32 144 -- 0.088 au H 1.00 2 S 6 ( 2.395 eV) 33 145 -- 1.502 au H 1.00 3 S 6 ( 40.869 eV) 34 146 -- 0.406 au H 1.00 1 P:x 6 ( 11.052 eV) 35 147 -- 0.406 au H 1.00 1 P:y 6 ( 11.052 eV) 36 148 -- 0.406 au H 1.00 1 P:z 6 ( 11.052 eV) 37 149 1.000 -0.240 au H 1.00 1 S 7 ( -6.532 eV) 38 150 -- 0.088 au H 1.00 2 S 7 ( 2.395 eV) 39 151 -- 1.502 au H 1.00 3 S 7 ( 40.869 eV) 40 152 -- 0.406 au H 1.00 1 P:x 7 ( 11.052 eV) 41 153 -- 0.406 au H 1.00 1 P:y 7 ( 11.052 eV) 42 154 -- 0.406 au H 1.00 1 P:z 7 ( 11.052 eV) 43 155 1.000 -0.240 au H 1.00 1 S 8 ( -6.532 eV) 44 156 -- 0.088 au H 1.00 2 S 8 ( 2.395 eV) 45 157 -- 1.502 au H 1.00 3 S 8 ( 40.869 eV) 46 158 -- 0.406 au H 1.00 1 P:x 8 ( 11.052 eV) 47 159 -- 0.406 au H 1.00 1 P:y 8 ( 11.052 eV) 48 160 -- 0.406 au H 1.00 1 P:z 8 ( 11.052 eV) 49 161 2.000 -0.501 au C 1.00 1 S 9 ( -13.644 eV) 50 162 -- 0.431 au C 1.00 2 S 9 ( 11.729 eV) 51 163 -- 9.905 au C 1.00 3 S 9 ( 269.533 eV) 52 164 0.667 -0.193 au C 1.00 1 P:x 9 ( -5.259 eV) 53 165 -- 0.168 au C 1.00 2 P:x 9 ( 4.579 eV) 54 166 -- 2.011 au C 1.00 3 P:x 9 ( 54.730 eV) 55 167 0.667 -0.193 au C 1.00 1 P:y 9 ( -5.259 eV) 56 168 -- 0.168 au C 1.00 2 P:y 9 ( 4.579 eV) 57 169 -- 2.011 au C 1.00 3 P:y 9 ( 54.730 eV) 58 170 0.667 -0.193 au C 1.00 1 P:z 9 ( -5.259 eV) 59 171 -- 0.168 au C 1.00 2 P:z 9 ( 4.579 eV) 60 172 -- 2.011 au C 1.00 3 P:z 9 ( 54.730 eV) 61 173 -- 1.242 au C 1.00 1 D:z2 9 ( 33.808 eV) 62 174 -- 1.242 au C 1.00 1 D:x2-y2 9 ( 33.808 eV) 63 175 -- 1.242 au C 1.00 1 D:xy 9 ( 33.808 eV) 64 176 -- 1.242 au C 1.00 1 D:xz 9 ( 33.808 eV) 65 177 -- 1.242 au C 1.00 1 D:yz 9 ( 33.808 eV) 66 178 2.000 -0.501 au C 1.00 1 S 10 ( -13.644 eV) 67 179 -- 0.431 au C 1.00 2 S 10 ( 11.729 eV) 68 180 -- 9.905 au C 1.00 3 S 10 ( 269.533 eV) 69 181 0.667 -0.193 au C 1.00 1 P:x 10 ( -5.259 eV) 70 182 -- 0.168 au C 1.00 2 P:x 10 ( 4.579 eV) 71 183 -- 2.011 au C 1.00 3 P:x 10 ( 54.730 eV) 72 184 0.667 -0.193 au C 1.00 1 P:y 10 ( -5.259 eV) 73 185 -- 0.168 au C 1.00 2 P:y 10 ( 4.579 eV) 74 186 -- 2.011 au C 1.00 3 P:y 10 ( 54.730 eV) 75 187 0.667 -0.193 au C 1.00 1 P:z 10 ( -5.259 eV) 76 188 -- 0.168 au C 1.00 2 P:z 10 ( 4.579 eV) 77 189 -- 2.011 au C 1.00 3 P:z 10 ( 54.730 eV) 78 190 -- 1.242 au C 1.00 1 D:z2 10 ( 33.808 eV) 79 191 -- 1.242 au C 1.00 1 D:x2-y2 10 ( 33.808 eV) 80 192 -- 1.242 au C 1.00 1 D:xy 10 ( 33.808 eV) 81 193 -- 1.242 au C 1.00 1 D:xz 10 ( 33.808 eV) 82 194 -- 1.242 au C 1.00 1 D:yz 10 ( 33.808 eV) 83 195 2.000 -0.501 au C 1.00 1 S 11 ( -13.644 eV) 84 196 -- 0.431 au C 1.00 2 S 11 ( 11.729 eV) 85 197 -- 9.905 au C 1.00 3 S 11 ( 269.533 eV) 86 198 0.667 -0.193 au C 1.00 1 P:x 11 ( -5.259 eV) 87 199 -- 0.168 au C 1.00 2 P:x 11 ( 4.579 eV) 88 200 -- 2.011 au C 1.00 3 P:x 11 ( 54.730 eV) 89 201 0.667 -0.193 au C 1.00 1 P:y 11 ( -5.259 eV) 90 202 -- 0.168 au C 1.00 2 P:y 11 ( 4.579 eV) 91 203 -- 2.011 au C 1.00 3 P:y 11 ( 54.730 eV) 92 204 0.667 -0.193 au C 1.00 1 P:z 11 ( -5.259 eV) 93 205 -- 0.168 au C 1.00 2 P:z 11 ( 4.579 eV) 94 206 -- 2.011 au C 1.00 3 P:z 11 ( 54.730 eV) 95 207 -- 1.242 au C 1.00 1 D:z2 11 ( 33.808 eV) 96 208 -- 1.242 au C 1.00 1 D:x2-y2 11 ( 33.808 eV) 97 209 -- 1.242 au C 1.00 1 D:xy 11 ( 33.808 eV) 98 210 -- 1.242 au C 1.00 1 D:xz 11 ( 33.808 eV) 99 211 -- 1.242 au C 1.00 1 D:yz 11 ( 33.808 eV) 100 212 2.000 -0.501 au C 1.00 1 S 12 ( -13.644 eV) 101 213 -- 0.431 au C 1.00 2 S 12 ( 11.729 eV) 102 214 -- 9.905 au C 1.00 3 S 12 ( 269.533 eV) 103 215 0.667 -0.193 au C 1.00 1 P:x 12 ( -5.259 eV) 104 216 -- 0.168 au C 1.00 2 P:x 12 ( 4.579 eV) 105 217 -- 2.011 au C 1.00 3 P:x 12 ( 54.730 eV) 106 218 0.667 -0.193 au C 1.00 1 P:y 12 ( -5.259 eV) 107 219 -- 0.168 au C 1.00 2 P:y 12 ( 4.579 eV) 108 220 -- 2.011 au C 1.00 3 P:y 12 ( 54.730 eV) 109 221 0.667 -0.193 au C 1.00 1 P:z 12 ( -5.259 eV) 110 222 -- 0.168 au C 1.00 2 P:z 12 ( 4.579 eV) 111 223 -- 2.011 au C 1.00 3 P:z 12 ( 54.730 eV) 112 224 -- 1.242 au C 1.00 1 D:z2 12 ( 33.808 eV) 113 225 -- 1.242 au C 1.00 1 D:x2-y2 12 ( 33.808 eV) 114 226 -- 1.242 au C 1.00 1 D:xy 12 ( 33.808 eV) 115 227 -- 1.242 au C 1.00 1 D:xz 12 ( 33.808 eV) 116 228 -- 1.242 au C 1.00 1 D:yz 12 ( 33.808 eV) 117 229 2.000 -0.501 au C 1.00 1 S 13 ( -13.644 eV) 118 230 -- 0.431 au C 1.00 2 S 13 ( 11.729 eV) 119 231 -- 9.905 au C 1.00 3 S 13 ( 269.533 eV) 120 232 0.667 -0.193 au C 1.00 1 P:x 13 ( -5.259 eV) 121 233 -- 0.168 au C 1.00 2 P:x 13 ( 4.579 eV) 122 234 -- 2.011 au C 1.00 3 P:x 13 ( 54.730 eV) 123 235 0.667 -0.193 au C 1.00 1 P:y 13 ( -5.259 eV) 124 236 -- 0.168 au C 1.00 2 P:y 13 ( 4.579 eV) 125 237 -- 2.011 au C 1.00 3 P:y 13 ( 54.730 eV) 126 238 0.667 -0.193 au C 1.00 1 P:z 13 ( -5.259 eV) 127 239 -- 0.168 au C 1.00 2 P:z 13 ( 4.579 eV) 128 240 -- 2.011 au C 1.00 3 P:z 13 ( 54.730 eV) 129 241 -- 1.242 au C 1.00 1 D:z2 13 ( 33.808 eV) 130 242 -- 1.242 au C 1.00 1 D:x2-y2 13 ( 33.808 eV) 131 243 -- 1.242 au C 1.00 1 D:xy 13 ( 33.808 eV) 132 244 -- 1.242 au C 1.00 1 D:xz 13 ( 33.808 eV) 133 245 -- 1.242 au C 1.00 1 D:yz 13 ( 33.808 eV) 134 246 2.000 -0.501 au C 1.00 1 S 14 ( -13.644 eV) 135 247 -- 0.431 au C 1.00 2 S 14 ( 11.729 eV) 136 248 -- 9.905 au C 1.00 3 S 14 ( 269.533 eV) 137 249 0.667 -0.193 au C 1.00 1 P:x 14 ( -5.259 eV) 138 250 -- 0.168 au C 1.00 2 P:x 14 ( 4.579 eV) 139 251 -- 2.011 au C 1.00 3 P:x 14 ( 54.730 eV) 140 252 0.667 -0.193 au C 1.00 1 P:y 14 ( -5.259 eV) 141 253 -- 0.168 au C 1.00 2 P:y 14 ( 4.579 eV) 142 254 -- 2.011 au C 1.00 3 P:y 14 ( 54.730 eV) 143 255 0.667 -0.193 au C 1.00 1 P:z 14 ( -5.259 eV) 144 256 -- 0.168 au C 1.00 2 P:z 14 ( 4.579 eV) 145 257 -- 2.011 au C 1.00 3 P:z 14 ( 54.730 eV) 146 258 -- 1.242 au C 1.00 1 D:z2 14 ( 33.808 eV) 147 259 -- 1.242 au C 1.00 1 D:x2-y2 14 ( 33.808 eV) 148 260 -- 1.242 au C 1.00 1 D:xy 14 ( 33.808 eV) 149 261 -- 1.242 au C 1.00 1 D:xz 14 ( 33.808 eV) 150 262 -- 1.242 au C 1.00 1 D:yz 14 ( 33.808 eV) 151 263 2.000 -0.501 au C 1.00 1 S 15 ( -13.644 eV) 152 264 -- 0.431 au C 1.00 2 S 15 ( 11.729 eV) 153 265 -- 9.905 au C 1.00 3 S 15 ( 269.533 eV) 154 266 0.667 -0.193 au C 1.00 1 P:x 15 ( -5.259 eV) 155 267 -- 0.168 au C 1.00 2 P:x 15 ( 4.579 eV) 156 268 -- 2.011 au C 1.00 3 P:x 15 ( 54.730 eV) 157 269 0.667 -0.193 au C 1.00 1 P:y 15 ( -5.259 eV) 158 270 -- 0.168 au C 1.00 2 P:y 15 ( 4.579 eV) 159 271 -- 2.011 au C 1.00 3 P:y 15 ( 54.730 eV) 160 272 0.667 -0.193 au C 1.00 1 P:z 15 ( -5.259 eV) 161 273 -- 0.168 au C 1.00 2 P:z 15 ( 4.579 eV) 162 274 -- 2.011 au C 1.00 3 P:z 15 ( 54.730 eV) 163 275 -- 1.242 au C 1.00 1 D:z2 15 ( 33.808 eV) 164 276 -- 1.242 au C 1.00 1 D:x2-y2 15 ( 33.808 eV) 165 277 -- 1.242 au C 1.00 1 D:xy 15 ( 33.808 eV) 166 278 -- 1.242 au C 1.00 1 D:xz 15 ( 33.808 eV) 167 279 -- 1.242 au C 1.00 1 D:yz 15 ( 33.808 eV) 168 280 2.000 -0.501 au C 1.00 1 S 16 ( -13.644 eV) 169 281 -- 0.431 au C 1.00 2 S 16 ( 11.729 eV) 170 282 -- 9.905 au C 1.00 3 S 16 ( 269.533 eV) 171 283 0.667 -0.193 au C 1.00 1 P:x 16 ( -5.259 eV) 172 284 -- 0.168 au C 1.00 2 P:x 16 ( 4.579 eV) 173 285 -- 2.011 au C 1.00 3 P:x 16 ( 54.730 eV) 174 286 0.667 -0.193 au C 1.00 1 P:y 16 ( -5.259 eV) 175 287 -- 0.168 au C 1.00 2 P:y 16 ( 4.579 eV) 176 288 -- 2.011 au C 1.00 3 P:y 16 ( 54.730 eV) 177 289 0.667 -0.193 au C 1.00 1 P:z 16 ( -5.259 eV) 178 290 -- 0.168 au C 1.00 2 P:z 16 ( 4.579 eV) 179 291 -- 2.011 au C 1.00 3 P:z 16 ( 54.730 eV) 180 292 -- 1.242 au C 1.00 1 D:z2 16 ( 33.808 eV) 181 293 -- 1.242 au C 1.00 1 D:x2-y2 16 ( 33.808 eV) 182 294 -- 1.242 au C 1.00 1 D:xy 16 ( 33.808 eV) 183 295 -- 1.242 au C 1.00 1 D:xz 16 ( 33.808 eV) 184 296 -- 1.242 au C 1.00 1 D:yz 16 ( 33.808 eV) 185 297 2.000 -0.877 au O 1.00 1 S 17 ( -23.873 eV) 186 298 -- 0.901 au O 1.00 2 S 17 ( 24.508 eV) 187 299 -- 29.532 au O 1.00 3 S 17 ( 803.610 eV) 188 300 1.333 -0.333 au O 1.00 1 P:x 17 ( -9.062 eV) 189 301 -- 0.346 au O 1.00 2 P:x 17 ( 9.417 eV) 190 302 -- 3.817 au O 1.00 3 P:x 17 ( 103.866 eV) 191 303 1.333 -0.333 au O 1.00 1 P:y 17 ( -9.062 eV) 192 304 -- 0.346 au O 1.00 2 P:y 17 ( 9.417 eV) 193 305 -- 3.817 au O 1.00 3 P:y 17 ( 103.866 eV) 194 306 1.333 -0.333 au O 1.00 1 P:z 17 ( -9.062 eV) 195 307 -- 0.346 au O 1.00 2 P:z 17 ( 9.417 eV) 196 308 -- 3.817 au O 1.00 3 P:z 17 ( 103.866 eV) 197 309 -- 1.070 au O 1.00 1 D:z2 17 ( 29.103 eV) 198 310 -- 1.070 au O 1.00 1 D:x2-y2 17 ( 29.103 eV) 199 311 -- 1.070 au O 1.00 1 D:xy 17 ( 29.103 eV) 200 312 -- 1.070 au O 1.00 1 D:xz 17 ( 29.103 eV) 201 313 -- 1.070 au O 1.00 1 D:yz 17 ( 29.103 eV) 202 314 2.000 -0.877 au O 1.00 1 S 18 ( -23.873 eV) 203 315 -- 0.901 au O 1.00 2 S 18 ( 24.508 eV) 204 316 -- 29.532 au O 1.00 3 S 18 ( 803.610 eV) 205 317 1.333 -0.333 au O 1.00 1 P:x 18 ( -9.062 eV) 206 318 -- 0.346 au O 1.00 2 P:x 18 ( 9.417 eV) 207 319 -- 3.817 au O 1.00 3 P:x 18 ( 103.866 eV) 208 320 1.333 -0.333 au O 1.00 1 P:y 18 ( -9.062 eV) 209 321 -- 0.346 au O 1.00 2 P:y 18 ( 9.417 eV) 210 322 -- 3.817 au O 1.00 3 P:y 18 ( 103.866 eV) 211 323 1.333 -0.333 au O 1.00 1 P:z 18 ( -9.062 eV) 212 324 -- 0.346 au O 1.00 2 P:z 18 ( 9.417 eV) 213 325 -- 3.817 au O 1.00 3 P:z 18 ( 103.866 eV) 214 326 -- 1.070 au O 1.00 1 D:z2 18 ( 29.103 eV) 215 327 -- 1.070 au O 1.00 1 D:x2-y2 18 ( 29.103 eV) 216 328 -- 1.070 au O 1.00 1 D:xy 18 ( 29.103 eV) 217 329 -- 1.070 au O 1.00 1 D:xz 18 ( 29.103 eV) 218 330 -- 1.070 au O 1.00 1 D:yz 18 ( 29.103 eV) 219 331 2.000 -0.877 au O 1.00 1 S 19 ( -23.873 eV) 220 332 -- 0.901 au O 1.00 2 S 19 ( 24.508 eV) 221 333 -- 29.532 au O 1.00 3 S 19 ( 803.610 eV) 222 334 1.333 -0.333 au O 1.00 1 P:x 19 ( -9.062 eV) 223 335 -- 0.346 au O 1.00 2 P:x 19 ( 9.417 eV) 224 336 -- 3.817 au O 1.00 3 P:x 19 ( 103.866 eV) 225 337 1.333 -0.333 au O 1.00 1 P:y 19 ( -9.062 eV) 226 338 -- 0.346 au O 1.00 2 P:y 19 ( 9.417 eV) 227 339 -- 3.817 au O 1.00 3 P:y 19 ( 103.866 eV) 228 340 1.333 -0.333 au O 1.00 1 P:z 19 ( -9.062 eV) 229 341 -- 0.346 au O 1.00 2 P:z 19 ( 9.417 eV) 230 342 -- 3.817 au O 1.00 3 P:z 19 ( 103.866 eV) 231 343 -- 1.070 au O 1.00 1 D:z2 19 ( 29.103 eV) 232 344 -- 1.070 au O 1.00 1 D:x2-y2 19 ( 29.103 eV) 233 345 -- 1.070 au O 1.00 1 D:xy 19 ( 29.103 eV) 234 346 -- 1.070 au O 1.00 1 D:xz 19 ( 29.103 eV) 235 347 -- 1.070 au O 1.00 1 D:yz 19 ( 29.103 eV) 236 348 2.000 -0.877 au O 1.00 1 S 20 ( -23.873 eV) 237 349 -- 0.901 au O 1.00 2 S 20 ( 24.508 eV) 238 350 -- 29.532 au O 1.00 3 S 20 ( 803.610 eV) 239 351 1.333 -0.333 au O 1.00 1 P:x 20 ( -9.062 eV) 240 352 -- 0.346 au O 1.00 2 P:x 20 ( 9.417 eV) 241 353 -- 3.817 au O 1.00 3 P:x 20 ( 103.866 eV) 242 354 1.333 -0.333 au O 1.00 1 P:y 20 ( -9.062 eV) 243 355 -- 0.346 au O 1.00 2 P:y 20 ( 9.417 eV) 244 356 -- 3.817 au O 1.00 3 P:y 20 ( 103.866 eV) 245 357 1.333 -0.333 au O 1.00 1 P:z 20 ( -9.062 eV) 246 358 -- 0.346 au O 1.00 2 P:z 20 ( 9.417 eV) 247 359 -- 3.817 au O 1.00 3 P:z 20 ( 103.866 eV) 248 360 -- 1.070 au O 1.00 1 D:z2 20 ( 29.103 eV) 249 361 -- 1.070 au O 1.00 1 D:x2-y2 20 ( 29.103 eV) 250 362 -- 1.070 au O 1.00 1 D:xy 20 ( 29.103 eV) 251 363 -- 1.070 au O 1.00 1 D:xz 20 ( 29.103 eV) 252 364 -- 1.070 au O 1.00 1 D:yz 20 ( 29.103 eV) 253 365 2.000 -0.877 au O 1.00 1 S 21 ( -23.873 eV) 254 366 -- 0.901 au O 1.00 2 S 21 ( 24.508 eV) 255 367 -- 29.532 au O 1.00 3 S 21 ( 803.610 eV) 256 368 1.333 -0.333 au O 1.00 1 P:x 21 ( -9.062 eV) 257 369 -- 0.346 au O 1.00 2 P:x 21 ( 9.417 eV) 258 370 -- 3.817 au O 1.00 3 P:x 21 ( 103.866 eV) 259 371 1.333 -0.333 au O 1.00 1 P:y 21 ( -9.062 eV) 260 372 -- 0.346 au O 1.00 2 P:y 21 ( 9.417 eV) 261 373 -- 3.817 au O 1.00 3 P:y 21 ( 103.866 eV) 262 374 1.333 -0.333 au O 1.00 1 P:z 21 ( -9.062 eV) 263 375 -- 0.346 au O 1.00 2 P:z 21 ( 9.417 eV) 264 376 -- 3.817 au O 1.00 3 P:z 21 ( 103.866 eV) 265 377 -- 1.070 au O 1.00 1 D:z2 21 ( 29.103 eV) 266 378 -- 1.070 au O 1.00 1 D:x2-y2 21 ( 29.103 eV) 267 379 -- 1.070 au O 1.00 1 D:xy 21 ( 29.103 eV) 268 380 -- 1.070 au O 1.00 1 D:xz 21 ( 29.103 eV) 269 381 -- 1.070 au O 1.00 1 D:yz 21 ( 29.103 eV) 270 382 2.000 -0.877 au O 1.00 1 S 22 ( -23.873 eV) 271 383 -- 0.901 au O 1.00 2 S 22 ( 24.508 eV) 272 384 -- 29.532 au O 1.00 3 S 22 ( 803.610 eV) 273 385 1.333 -0.333 au O 1.00 1 P:x 22 ( -9.062 eV) 274 386 -- 0.346 au O 1.00 2 P:x 22 ( 9.417 eV) 275 387 -- 3.817 au O 1.00 3 P:x 22 ( 103.866 eV) 276 388 1.333 -0.333 au O 1.00 1 P:y 22 ( -9.062 eV) 277 389 -- 0.346 au O 1.00 2 P:y 22 ( 9.417 eV) 278 390 -- 3.817 au O 1.00 3 P:y 22 ( 103.866 eV) 279 391 1.333 -0.333 au O 1.00 1 P:z 22 ( -9.062 eV) 280 392 -- 0.346 au O 1.00 2 P:z 22 ( 9.417 eV) 281 393 -- 3.817 au O 1.00 3 P:z 22 ( 103.866 eV) 282 394 -- 1.070 au O 1.00 1 D:z2 22 ( 29.103 eV) 283 395 -- 1.070 au O 1.00 1 D:x2-y2 22 ( 29.103 eV) 284 396 -- 1.070 au O 1.00 1 D:xy 22 ( 29.103 eV) 285 397 -- 1.070 au O 1.00 1 D:xz 22 ( 29.103 eV) 286 398 -- 1.070 au O 1.00 1 D:yz 22 ( 29.103 eV) 287 399 2.000 -0.732 au Br 1.00 1 S 23 ( -19.913 eV) 288 400 -- 0.247 au Br 1.00 2 S 23 ( 6.733 eV) 289 401 -- 2.936 au Br 1.00 3 S 23 ( 79.897 eV) 290 402 1.667 -0.284 au Br 1.00 1 P:x 23 ( -7.718 eV) 291 403 -- 0.141 au Br 1.00 2 P:x 23 ( 3.833 eV) 292 404 -- 1.302 au Br 1.00 3 P:x 23 ( 35.441 eV) 293 405 1.667 -0.284 au Br 1.00 1 P:y 23 ( -7.718 eV) 294 406 -- 0.141 au Br 1.00 2 P:y 23 ( 3.833 eV) 295 407 -- 1.302 au Br 1.00 3 P:y 23 ( 35.441 eV) 296 408 1.667 -0.284 au Br 1.00 1 P:z 23 ( -7.718 eV) 297 409 -- 0.141 au Br 1.00 2 P:z 23 ( 3.833 eV) 298 410 -- 1.302 au Br 1.00 3 P:z 23 ( 35.441 eV) 299 411 -- 0.311 au Br 1.00 1 D:z2 23 ( 8.463 eV) 300 412 -- 0.311 au Br 1.00 1 D:x2-y2 23 ( 8.463 eV) 301 413 -- 0.311 au Br 1.00 1 D:xy 23 ( 8.463 eV) 302 414 -- 0.311 au Br 1.00 1 D:xz 23 ( 8.463 eV) 303 415 -- 0.311 au Br 1.00 1 D:yz 23 ( 8.463 eV) 304 416 2.000 -0.732 au Br 1.00 1 S 24 ( -19.913 eV) 305 417 -- 0.247 au Br 1.00 2 S 24 ( 6.733 eV) 306 418 -- 2.936 au Br 1.00 3 S 24 ( 79.897 eV) 307 419 1.667 -0.284 au Br 1.00 1 P:x 24 ( -7.718 eV) 308 420 -- 0.141 au Br 1.00 2 P:x 24 ( 3.833 eV) 309 421 -- 1.302 au Br 1.00 3 P:x 24 ( 35.441 eV) 310 422 1.667 -0.284 au Br 1.00 1 P:y 24 ( -7.718 eV) 311 423 -- 0.141 au Br 1.00 2 P:y 24 ( 3.833 eV) 312 424 -- 1.302 au Br 1.00 3 P:y 24 ( 35.441 eV) 313 425 1.667 -0.284 au Br 1.00 1 P:z 24 ( -7.718 eV) 314 426 -- 0.141 au Br 1.00 2 P:z 24 ( 3.833 eV) 315 427 -- 1.302 au Br 1.00 3 P:z 24 ( 35.441 eV) 316 428 -- 0.311 au Br 1.00 1 D:z2 24 ( 8.463 eV) 317 429 -- 0.311 au Br 1.00 1 D:x2-y2 24 ( 8.463 eV) 318 430 -- 0.311 au Br 1.00 1 D:xy 24 ( 8.463 eV) 319 431 -- 0.311 au Br 1.00 1 D:xz 24 ( 8.463 eV) 320 432 -- 0.311 au Br 1.00 1 D:yz 24 ( 8.463 eV) 321 433 2.000 -0.732 au Br 1.00 1 S 25 ( -19.913 eV) 322 434 -- 0.247 au Br 1.00 2 S 25 ( 6.733 eV) 323 435 -- 2.936 au Br 1.00 3 S 25 ( 79.897 eV) 324 436 1.667 -0.284 au Br 1.00 1 P:x 25 ( -7.718 eV) 325 437 -- 0.141 au Br 1.00 2 P:x 25 ( 3.833 eV) 326 438 -- 1.302 au Br 1.00 3 P:x 25 ( 35.441 eV) 327 439 1.667 -0.284 au Br 1.00 1 P:y 25 ( -7.718 eV) 328 440 -- 0.141 au Br 1.00 2 P:y 25 ( 3.833 eV) 329 441 -- 1.302 au Br 1.00 3 P:y 25 ( 35.441 eV) 330 442 1.667 -0.284 au Br 1.00 1 P:z 25 ( -7.718 eV) 331 443 -- 0.141 au Br 1.00 2 P:z 25 ( 3.833 eV) 332 444 -- 1.302 au Br 1.00 3 P:z 25 ( 35.441 eV) 333 445 -- 0.311 au Br 1.00 1 D:z2 25 ( 8.463 eV) 334 446 -- 0.311 au Br 1.00 1 D:x2-y2 25 ( 8.463 eV) 335 447 -- 0.311 au Br 1.00 1 D:xy 25 ( 8.463 eV) 336 448 -- 0.311 au Br 1.00 1 D:xz 25 ( 8.463 eV) 337 449 -- 0.311 au Br 1.00 1 D:yz 25 ( 8.463 eV) 338 450 2.000 -0.732 au Br 1.00 1 S 26 ( -19.913 eV) 339 451 -- 0.247 au Br 1.00 2 S 26 ( 6.733 eV) 340 452 -- 2.936 au Br 1.00 3 S 26 ( 79.897 eV) 341 453 1.667 -0.284 au Br 1.00 1 P:x 26 ( -7.718 eV) 342 454 -- 0.141 au Br 1.00 2 P:x 26 ( 3.833 eV) 343 455 -- 1.302 au Br 1.00 3 P:x 26 ( 35.441 eV) 344 456 1.667 -0.284 au Br 1.00 1 P:y 26 ( -7.718 eV) 345 457 -- 0.141 au Br 1.00 2 P:y 26 ( 3.833 eV) 346 458 -- 1.302 au Br 1.00 3 P:y 26 ( 35.441 eV) 347 459 1.667 -0.284 au Br 1.00 1 P:z 26 ( -7.718 eV) 348 460 -- 0.141 au Br 1.00 2 P:z 26 ( 3.833 eV) 349 461 -- 1.302 au Br 1.00 3 P:z 26 ( 35.441 eV) 350 462 -- 0.311 au Br 1.00 1 D:z2 26 ( 8.463 eV) 351 463 -- 0.311 au Br 1.00 1 D:x2-y2 26 ( 8.463 eV) 352 464 -- 0.311 au Br 1.00 1 D:xy 26 ( 8.463 eV) 353 465 -- 0.311 au Br 1.00 1 D:xz 26 ( 8.463 eV) 354 466 -- 0.311 au Br 1.00 1 D:yz 26 ( 8.463 eV) 355 467 1.000 -0.156 au Ru 1.00 1 S 27 ( -4.246 eV) 356 468 -- 0.036 au Ru 1.00 2 S 27 ( 0.970 eV) 357 469 -- 0.464 au Ru 1.00 3 S 27 ( 12.637 eV) 358 470 -- -0.002 au Ru 1.00 1 P:x 27 ( -0.064 eV) 359 471 -- -0.002 au Ru 1.00 1 P:y 27 ( -0.064 eV) 360 472 -- -0.002 au Ru 1.00 1 P:z 27 ( -0.064 eV) 361 473 1.400 -0.186 au Ru 1.00 1 D:z2 27 ( -5.054 eV) 362 474 -- 0.192 au Ru 1.00 2 D:z2 27 ( 5.217 eV) 363 475 -- 1.499 au Ru 1.00 3 D:z2 27 ( 40.797 eV) 364 476 1.400 -0.186 au Ru 1.00 1 D:x2-y2 27 ( -5.054 eV) 365 477 -- 0.192 au Ru 1.00 2 D:x2-y2 27 ( 5.217 eV) 366 478 -- 1.499 au Ru 1.00 3 D:x2-y2 27 ( 40.797 eV) 367 479 1.400 -0.186 au Ru 1.00 1 D:xy 27 ( -5.054 eV) 368 480 -- 0.192 au Ru 1.00 2 D:xy 27 ( 5.217 eV) 369 481 -- 1.499 au Ru 1.00 3 D:xy 27 ( 40.797 eV) 370 482 1.400 -0.186 au Ru 1.00 1 D:xz 27 ( -5.054 eV) 371 483 -- 0.192 au Ru 1.00 2 D:xz 27 ( 5.217 eV) 372 484 -- 1.499 au Ru 1.00 3 D:xz 27 ( 40.797 eV) 373 485 1.400 -0.186 au Ru 1.00 1 D:yz 27 ( -5.054 eV) 374 486 -- 0.192 au Ru 1.00 2 D:yz 27 ( 5.217 eV) 375 487 -- 1.499 au Ru 1.00 3 D:yz 27 ( 40.797 eV) 376 488 1.000 -0.156 au Ru 1.00 1 S 28 ( -4.246 eV) 377 489 -- 0.036 au Ru 1.00 2 S 28 ( 0.970 eV) 378 490 -- 0.464 au Ru 1.00 3 S 28 ( 12.637 eV) 379 491 -- -0.002 au Ru 1.00 1 P:x 28 ( -0.064 eV) 380 492 -- -0.002 au Ru 1.00 1 P:y 28 ( -0.064 eV) 381 493 -- -0.002 au Ru 1.00 1 P:z 28 ( -0.064 eV) 382 494 1.400 -0.186 au Ru 1.00 1 D:z2 28 ( -5.054 eV) 383 495 -- 0.192 au Ru 1.00 2 D:z2 28 ( 5.217 eV) 384 496 -- 1.499 au Ru 1.00 3 D:z2 28 ( 40.797 eV) 385 497 1.400 -0.186 au Ru 1.00 1 D:x2-y2 28 ( -5.054 eV) 386 498 -- 0.192 au Ru 1.00 2 D:x2-y2 28 ( 5.217 eV) 387 499 -- 1.499 au Ru 1.00 3 D:x2-y2 28 ( 40.797 eV) 388 500 1.400 -0.186 au Ru 1.00 1 D:xy 28 ( -5.054 eV) 389 501 -- 0.192 au Ru 1.00 2 D:xy 28 ( 5.217 eV) 390 502 -- 1.499 au Ru 1.00 3 D:xy 28 ( 40.797 eV) 391 503 1.400 -0.186 au Ru 1.00 1 D:xz 28 ( -5.054 eV) 392 504 -- 0.192 au Ru 1.00 2 D:xz 28 ( 5.217 eV) 393 505 -- 1.499 au Ru 1.00 3 D:xz 28 ( 40.797 eV) 394 506 1.400 -0.186 au Ru 1.00 1 D:yz 28 ( -5.054 eV) 395 507 -- 0.192 au Ru 1.00 2 D:yz 28 ( 5.217 eV) 396 508 -- 1.499 au Ru 1.00 3 D:yz 28 ( 40.797 eV) ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (H) ============== Valence Basis Sets: 4 ----------------------- 1 S 0.690000 1 S 0.920000 1 S 1.580000 2 P 1.250000 Atom Type 2 (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 3 (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 4 (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 5 (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 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 ========== ===== ========== H 1 2 3 4 5 6 7 8 --------------------------------------------------------------------------- 0 0 0 0 0.690 1 7 13 19 25 31 37 43 0 0 0 0 0.920 2 8 14 20 26 32 38 44 0 0 0 0 1.580 3 9 15 21 27 33 39 45 1 0 0 0 1.250 4 10 16 22 28 34 40 46 0 1 0 0 1.250 5 11 17 23 29 35 41 47 0 0 1 0 1.250 6 12 18 24 30 36 42 48 C 9 10 11 12 13 14 15 16 --------------------------------------------------------------------------- Core 0 0 0 0 5.400 49 68 87 106 125 144 163 182 0 0 0 1 1.280 50 69 88 107 126 145 164 183 0 0 0 1 2.100 51 70 89 108 127 146 165 184 0 0 0 1 4.600 52 71 90 109 128 147 166 185 1 0 0 0 0.820 53 72 91 110 129 148 167 186 0 1 0 0 0.820 54 73 92 111 130 149 168 187 0 0 1 0 0.820 55 74 93 112 131 150 169 188 1 0 0 0 1.480 56 75 94 113 132 151 170 189 0 1 0 0 1.480 57 76 95 114 133 152 171 190 0 0 1 0 1.480 58 77 96 115 134 153 172 191 1 0 0 0 2.940 59 78 97 116 135 154 173 192 0 1 0 0 2.940 60 79 98 117 136 155 174 193 0 0 1 0 2.940 61 80 99 118 137 156 175 194 2 0 0 0 2.200 62 81 100 119 138 157 176 195 1 1 0 0 2.200 63 82 101 120 139 158 177 196 1 0 1 0 2.200 64 83 102 121 140 159 178 197 0 2 0 0 2.200 65 84 103 122 141 160 179 198 0 1 1 0 2.200 66 85 104 123 142 161 180 199 0 0 2 0 2.200 67 86 105 124 143 162 181 200 O 17 18 19 20 21 22 --------------------------------------------------------------------------- Core 0 0 0 0 7.360 201 220 239 258 277 296 0 0 0 1 1.720 202 221 240 259 278 297 0 0 0 1 2.880 203 222 241 260 279 298 0 0 0 1 7.580 204 223 242 261 280 299 1 0 0 0 1.120 205 224 243 262 281 300 0 1 0 0 1.120 206 225 244 263 282 301 0 0 1 0 1.120 207 226 245 264 283 302 1 0 0 0 2.080 208 227 246 265 284 303 0 1 0 0 2.080 209 228 247 266 285 304 0 0 1 0 2.080 210 229 248 267 286 305 1 0 0 0 4.080 211 230 249 268 287 306 0 1 0 0 4.080 212 231 250 269 288 307 0 0 1 0 4.080 213 232 251 270 289 308 2 0 0 0 2.000 214 233 252 271 290 309 1 1 0 0 2.000 215 234 253 272 291 310 1 0 1 0 2.000 216 235 254 273 292 311 0 2 0 0 2.000 217 236 255 274 293 312 0 1 1 0 2.000 218 237 256 275 294 313 0 0 2 0 2.000 219 238 257 276 295 314 Br 23 24 25 26 --------------------------------------------------------------------------- Core 0 0 0 0 22.500 315 348 381 414 Core 0 0 0 1 14.300 316 349 382 415 Core 0 0 0 2 6.750 317 350 383 416 Core 1 0 0 0 16.150 318 351 384 417 Core 0 1 0 0 16.150 319 352 385 418 Core 0 0 1 0 16.150 320 353 386 419 Core 1 0 0 1 6.650 321 354 387 420 Core 0 1 0 1 6.650 322 355 388 421 Core 0 0 1 1 6.650 323 356 389 422 Core 2 0 0 0 5.340 324 357 390 423 Core 1 1 0 0 5.340 325 358 391 424 Core 1 0 1 0 5.340 326 359 392 425 Core 0 2 0 0 5.340 327 360 393 426 Core 0 1 1 0 5.340 328 361 394 427 Core 0 0 2 0 5.340 329 362 395 428 0 0 0 3 1.800 330 363 396 429 0 0 0 3 2.800 331 364 397 430 0 0 0 3 4.250 332 365 398 431 1 0 0 2 1.200 333 366 399 432 0 1 0 2 1.200 334 367 400 433 0 0 1 2 1.200 335 368 401 434 1 0 0 2 1.950 336 369 402 435 0 1 0 2 1.950 337 370 403 436 0 0 1 2 1.950 338 371 404 437 1 0 0 2 3.200 339 372 405 438 0 1 0 2 3.200 340 373 406 439 0 0 1 2 3.200 341 374 407 440 2 0 0 1 1.800 342 375 408 441 1 1 0 1 1.800 343 376 409 442 1 0 1 1 1.800 344 377 410 443 0 2 0 1 1.800 345 378 411 444 0 1 1 1 1.800 346 379 412 445 0 0 2 1 1.800 347 380 413 446 Ru 27 28 --------------------------------------------------------------------------- Core 0 0 0 0 30.700 447 490 Core 0 0 0 1 18.750 448 491 Core 0 0 0 2 8.800 449 492 Core 0 0 0 3 5.350 450 493 Core 1 0 0 0 19.650 451 494 Core 0 1 0 0 19.650 452 495 Core 0 0 1 0 19.650 453 496 Core 1 0 0 1 9.200 454 497 Core 0 1 0 1 9.200 455 498 Core 0 0 1 1 9.200 456 499 Core 1 0 0 2 3.900 457 500 Core 0 1 0 2 3.900 458 501 Core 0 0 1 2 3.900 459 502 Core 2 0 0 0 10.700 460 503 Core 1 1 0 0 10.700 461 504 Core 1 0 1 0 10.700 462 505 Core 0 2 0 0 10.700 463 506 Core 0 1 1 0 10.700 464 507 Core 0 0 2 0 10.700 465 508 0 0 0 4 2.300 466 509 0 0 0 4 1.400 467 510 0 0 0 4 0.890 468 511 2 0 0 1 4.000 469 512 1 1 0 1 4.000 470 513 1 0 1 1 4.000 471 514 0 2 0 1 4.000 472 515 0 1 1 1 4.000 473 516 0 0 2 1 4.000 474 517 2 0 0 1 2.150 475 518 1 1 0 1 2.150 476 519 1 0 1 1 2.150 477 520 0 2 0 1 2.150 478 521 0 1 1 1 2.150 479 522 0 0 2 1 2.150 480 523 2 0 0 1 1.140 481 524 1 1 0 1 1.140 482 525 1 0 1 1 1.140 483 526 0 2 0 1 1.140 484 527 0 1 1 1 1.140 485 528 0 0 2 1 1.140 486 529 1 0 0 3 1.400 487 530 0 1 0 3 1.400 488 531 0 0 1 3 1.400 489 532 Total number of charge fitting functions (nprimf) 2676 Total number of Cartesian basis functions (naos) 532 Total number of Cartesian core functions (ncos) 112 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: 6 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): 24631 141778 =========================================== 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: 370160 Nr. of blocks: 2892 Block length: 128 Nr. of dummy points: 16 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 211.99997436622459 Relative Error: -1.209E-07 ======================== 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_kid0.1906636775/GOStep21.rkf *********************************************************** SCF Error: norm([F,P])= 0.000000471238, max([F,P])= 0.000000076048 orbitals (Q,E): --------------- A :51...70 ( 2.00 -0.2776) ( 2.00 -0.2684) ( 2.00 -0.2644) ( 2.00 -0.2523) ( 2.00 -0.2437) ( 2.00 -0.2368) ( 2.00 -0.2197) ( 2.00 -0.2173) ( 2.00 -0.2114) ( 2.00 -0.2083) ( 0.00 -0.1519) ( 0.00 -0.1436) ( 0.00 -0.1177) ( 0.00 -0.1116) ( 0.00 -0.1056) ( 0.00 -0.0876) ( 0.00 -0.0823) ( 0.00 -0.0767) ( 0.00 -0.0707) ( 0.00 -0.0689) CYCLE 2 MIX coefficients: 0.8000 0.2000 SCF Error: norm([F,P])= 0.000001890532, max([F,P])= 0.000000345956 orbitals (Q,E): --------------- A :51...61 ( 2.00 -0.2776) ( 2.00 -0.2684) ( 2.00 -0.2644) ( 2.00 -0.2523) ( 2.00 -0.2437) ( 2.00 -0.2368) ( 2.00 -0.2197) ( 2.00 -0.2173) ( 2.00 -0.2114) ( 2.00 -0.2083) ( 0.00 -0.1519) SCF CONVERGED CYCLE 3 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Using FIT density in Focky SDIIS (wt 0.000): 0.2922 0.7078 A-DIIS (wt 1.000): 0.2401 0.7599 DIIS coefficients: 0.2401 0.7599 SCF Error: norm([F,P])= 0.000000903268, max([F,P])= 0.000000158620 Scaled ZORA Orbital Energies, per Irrep and Spin: ================================================= Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- A 51 2.000 -0.27757166385301E+00 -7.553 1.64E-06 52 2.000 -0.26844307913826E+00 -7.305 1.32E-06 53 2.000 -0.26441876671277E+00 -7.195 5.27E-07 54 2.000 -0.25226819965511E+00 -6.865 2.44E-06 55 2.000 -0.24371215962390E+00 -6.632 1.39E-06 56 2.000 -0.23675781410351E+00 -6.443 2.54E-06 57 2.000 -0.21969269723798E+00 -5.978 1.29E-06 58 2.000 -0.21726082492653E+00 -5.912 1.28E-06 59 2.000 -0.21140400398831E+00 -5.753 -3.74E-07 60 2.000 -0.20828054803667E+00 -5.668 -3.73E-07 61 0.000 -0.15191062905650E+00 -4.134 62 0.000 -0.14358714683297E+00 -3.907 63 0.000 -0.11766212468443E+00 -3.202 64 0.000 -0.11164747344412E+00 -3.038 65 0.000 -0.10555884532785E+00 -2.872 66 0.000 -0.87596465169761E-01 -2.384 67 0.000 -0.82331327238558E-01 -2.240 68 0.000 -0.76670620959759E-01 -2.086 69 0.000 -0.70708975165229E-01 -1.924 70 0.000 -0.68924642766703E-01 -1.876 HOMO : 60 A -0.20828054803667E+00 LUMO : 61 A -0.15191062905650E+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 2 -0.10083804938119E+02 -274.394 9 -0.10078567632858E+02 -274.252 14 -0.10067947982495E+02 -273.963 15 -0.10073880085529E+02 -274.124 18 -0.10027410407066E+02 -272.860 19 -0.99419701663559E+01 -270.535 23 -0.99597850032632E+01 -271.020 25 -0.10078839195392E+02 -274.259 O 1S 3 -0.18923574582492E+02 -514.937 8 -0.18918209969162E+02 -514.791 12 -0.18902880585916E+02 -514.374 16 -0.18908368373694E+02 -514.523 17 -0.18882644473734E+02 -513.823 26 -0.18902771175166E+02 -514.371 Br 1S 4 -0.48891969868118E+03 -13304.182 7 -0.48887384181368E+03 -13302.934 10 -0.48890568407431E+03 -13303.801 11 -0.48885136656813E+03 -13302.323 2S 4 -0.63559428398154E+02 -1729.540 7 -0.63513655557332E+02 -1728.295 10 -0.63545721044179E+02 -1729.167 11 -0.63491623364591E+02 -1727.695 3S 4 -0.86784953128280E+01 -236.154 7 -0.86327155722562E+01 -234.908 10 -0.86651333547234E+01 -235.790 11 -0.86113173789863E+01 -234.326 2P 4 -0.56091292422525E+02 -1526.322 7 -0.56045504900581E+02 -1525.076 10 -0.56077535876373E+02 -1525.947 11 -0.56023404423162E+02 -1524.474 3P 4 -0.63342302332100E+01 -172.363 7 -0.62884482791822E+01 -171.117 10 -0.63208730320519E+01 -172.000 11 -0.62670640533051E+01 -170.535 3D 4 -0.24170259383813E+01 -65.771 7 -0.23712371545161E+01 -64.525 10 -0.24036950265863E+01 -65.408 11 -0.23499109924142E+01 -63.944 Ru 1S 5 -0.80592910208391E+03 -21930.447 6 -0.80592307448303E+03 -21930.283 2S 5 -0.11592595843020E+03 -3154.506 6 -0.11591940443417E+03 -3154.327 3S 5 -0.20467382751649E+02 -556.946 6 -0.20461395654260E+02 -556.783 4S 5 -0.28938131735627E+01 -78.745 6 -0.28882153024355E+01 -78.592 2P 5 -0.10381915442396E+03 -2825.063 6 -0.10381263069322E+03 -2824.885 3P 5 -0.16519379792802E+02 -449.515 6 -0.16513401811050E+02 -449.353 4P 5 -0.17973335566678E+01 -48.908 6 -0.17915143435708E+01 -48.750 3D 5 -0.10135108031264E+02 -275.790 6 -0.10129052619747E+02 -275.626 Fit test: (difference of exact and fit density, squared integrated, result summed over spins) Sum-of-Fragments: 0.00000000008524 Orthogonalized Fragments: 0.00009157978718 SCF: 0.00016235260817 ========================== 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) H 0.0000181514 0.50971 2) C 0.0000320678 127.39333 3) O 0.0000345546 316.15417 4) Br 0.0000536685 43451.49501 5) Ru 0.0000577858 107103.08421 6) Ru 0.0000577858 107102.74600 7) Br 0.0000536685 43451.32225 8) O 0.0000345546 316.18301 9) C 0.0000320678 127.39728 10) Br 0.0000536685 43451.21352 11) Br 0.0000536685 43451.09547 12) O 0.0000345546 316.09228 13) H 0.0000181514 0.51199 14) C 0.0000320678 127.31086 15) C 0.0000320678 127.25708 16) O 0.0000345546 316.11494 17) O 0.0000345546 315.59052 18) C 0.0000320678 126.37021 19) C 0.0000320678 126.32238 20) H 0.0000181514 0.51098 21) H 0.0000181514 0.51204 22) H 0.0000181514 0.51257 23) C 0.0000320678 126.33206 24) H 0.0000181514 0.51217 25) C 0.0000320678 127.26673 26) O 0.0000345546 316.09529 27) H 0.0000181514 0.52510 28) H 0.0000181514 0.48358 ======================================= 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 H -0.1354 1.0582 0.0772 0.0000 0.0000 2 C 0.3499 1.5066 2.0572 0.0862 0.0000 3 O -0.3113 1.8743 4.3771 0.0599 0.0000 4 Br -0.1627 2.0317 5.0705 0.0604 0.0000 5 Ru 0.5212 0.5340 0.0876 6.8573 0.0000 6 Ru 0.6841 0.4783 0.1160 6.7216 0.0000 7 Br -0.3396 2.0249 5.2829 0.0317 0.0000 8 O -0.2915 1.8761 4.3549 0.0605 0.0000 9 C 0.3636 1.5094 2.0427 0.0843 0.0000 10 Br -0.2777 2.0207 5.2129 0.0442 0.0000 11 Br -0.4209 2.0257 5.3689 0.0263 0.0000 12 O -0.3524 1.8728 4.4213 0.0582 0.0000 13 H -0.1202 1.0454 0.0748 0.0000 0.0000 14 C 0.1979 1.5312 2.1777 0.0932 0.0000 15 C 0.2585 1.4614 2.1835 0.0966 0.0000 16 O -0.3398 1.8764 4.4034 0.0600 0.0000 17 O -0.5811 1.8556 4.6702 0.0553 0.0000 18 C 0.5074 1.0994 2.2932 0.0999 0.0000 19 C 0.4643 0.9434 2.5483 0.0440 0.0000 20 H -0.1562 1.0795 0.0767 0.0000 0.0000 21 H -0.0939 1.0109 0.0830 0.0000 0.0000 22 H -0.1331 1.0572 0.0760 0.0000 0.0000 23 C 0.4148 0.9580 2.5822 0.0450 0.0000 24 H -0.1596 1.0825 0.0771 0.0000 0.0000 25 C 0.2889 1.4586 2.1582 0.0944 0.0000 26 O -0.3564 1.8765 4.4202 0.0596 0.0000 27 H -0.1130 1.0451 0.0680 0.0000 0.0000 28 H 0.2941 0.6085 0.0974 0.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 H 0.2016 0.5015 0.3551 0.0263 0.0289 0.0221 13 H 0.1961 0.4875 0.3619 0.0292 0.0212 0.0243 20 H 0.2427 0.4831 0.3537 0.0272 0.0281 0.0214 21 H 0.1120 0.5431 0.3557 0.0245 0.0334 0.0251 22 H 0.2037 0.4941 0.3593 0.0307 0.0231 0.0221 24 H 0.2264 0.5046 0.3515 0.0217 0.0250 0.0304 27 H 0.1981 0.4871 0.3598 0.0269 0.0182 0.0228 28 H 0.1430 0.0232 0.4423 0.0343 0.0322 0.0310 2 C 0.0006 0.6959 0.8409 -0.0308 -0.0539 -0.0772 -0.0311 0.5451 0.5604 0.6087 0.1265 0.1322 0.2466 -0.0084 0.0048 0.0268 -0.0067 0.0264 0.0434 9 C 0.0006 0.6964 0.8434 -0.0310 -0.0634 -0.0808 -0.0263 0.5381 0.5536 0.6154 0.1209 0.1259 0.2593 -0.0119 0.0030 0.0294 -0.0095 0.0285 0.0448 14 C 0.0006 0.7464 0.8132 -0.0289 -0.0295 -0.0331 -0.0189 0.5607 0.5796 0.6141 0.1266 0.1327 0.2455 -0.0122 0.0037 0.0321 -0.0100 0.0321 0.0476 15 C 0.0006 0.6750 0.8157 -0.0300 -0.0452 -0.0441 -0.0295 0.6263 0.5965 0.5741 0.2372 0.1412 0.1271 0.0482 0.0283 0.0315 -0.0037 0.0058 -0.0134 18 C 0.0006 0.3025 0.8295 -0.0331 -0.1624 -0.2001 -0.1954 0.7852 0.6917 0.8650 0.1712 0.1500 0.1881 0.0090 0.0219 0.0211 0.0108 0.0206 0.0165 19 C 0.0006 0.1264 0.8529 -0.0365 -0.1908 -0.1615 -0.1914 0.8712 0.8534 0.8118 0.1887 0.1876 0.1793 0.0016 0.0110 0.0104 0.0021 0.0111 0.0079 23 C 0.0006 0.1454 0.8479 -0.0359 -0.1450 -0.1558 -0.1829 0.8351 0.8332 0.8419 0.1872 0.1845 0.1841 0.0039 0.0117 0.0090 0.0046 0.0098 0.0061 25 C 0.0006 0.6681 0.8201 -0.0303 -0.0437 -0.0626 -0.0220 0.6218 0.5951 0.5624 0.2371 0.1460 0.1241 0.0474 0.0262 0.0317 -0.0016 0.0060 -0.0154 3 O 0.0005 0.8939 0.9970 -0.0170 0.3371 0.3362 0.2132 0.8637 0.8699 0.9266 0.2672 0.2699 0.2933 -0.0041 0.0030 0.0181 -0.0030 0.0178 0.0281 8 O 0.0005 0.8938 0.9989 -0.0171 0.3337 0.3310 0.1969 0.8606 0.8694 0.9343 0.2641 0.2682 0.2967 -0.0061 0.0016 0.0206 -0.0054 0.0201 0.0297 12 O 0.0005 0.8977 0.9916 -0.0169 0.3623 0.3641 0.2188 0.8605 0.8649 0.9170 0.2702 0.2733 0.2904 -0.0056 0.0018 0.0188 -0.0044 0.0186 0.0289 16 O 0.0005 0.8994 0.9934 -0.0169 0.2244 0.3386 0.3552 0.9167 0.8761 0.8608 0.2885 0.2747 0.2683 0.0284 0.0171 0.0183 0.0000 0.0032 -0.0070 17 O 0.0004 0.9182 0.9529 -0.0158 0.3784 0.4119 0.3937 0.9039 0.8292 0.9112 0.2820 0.2716 0.2883 0.0023 0.0096 0.0140 0.0133 0.0111 0.0048 26 O 0.0005 0.9015 0.9914 -0.0168 0.2249 0.3555 0.3613 0.9132 0.8680 0.8642 0.2873 0.2744 0.2715 0.0285 0.0177 0.0183 -0.0014 0.0027 -0.0062 4 Br -0.0038 0.0017 0.0161 0.0024 0.0022 0.0027 0.0211 0.0194 0.0243 -0.0002 0.0001 0.0001 -0.0003 0.0001 0.0007 0.4855 1.1408 0.3914 0.1738 0.1108 0.2281 0.9140 0.8527 1.0215 0.5538 0.5055 0.6384 0.0131 0.0166 0.0093 0.0226 0.0131 -0.0146 7 Br -0.0038 0.0017 0.0161 0.0025 0.0021 0.0026 0.0226 0.0191 0.0232 0.0003 0.0001 0.0000 -0.0005 0.0001 0.0003 0.4819 1.1413 0.3877 0.2718 0.1852 0.2854 0.9525 0.8231 0.9753 0.5992 0.5020 0.6162 -0.0043 0.0076 0.0027 0.0239 0.0083 -0.0066 10 Br -0.0037 0.0017 0.0161 0.0024 0.0022 0.0027 0.0213 0.0202 0.0238 -0.0001 0.0001 0.0000 -0.0003 0.0000 0.0005 0.4841 1.1355 0.3871 0.2011 0.1671 0.2627 0.9188 0.8733 1.0017 0.5585 0.5291 0.6281 0.0102 0.0125 0.0075 0.0173 0.0084 -0.0119 11 Br -0.0037 0.0017 0.0160 0.0026 0.0026 0.0022 0.0229 0.0230 0.0196 0.0003 0.0000 0.0001 0.0003 0.0000 -0.0006 0.4914 1.1345 0.3858 0.2979 0.2908 0.1887 0.9672 0.9732 0.8492 0.6068 0.6088 0.5135 -0.0080 0.0018 0.0081 -0.0065 0.0065 0.0242 5 Ru -0.0003 0.0002 -0.0022 0.0386 0.0000 0.0000 0.0000 0.0004 0.0003 0.0005 0.0047 0.0038 0.0061 0.0184 0.0365 0.0395 0.0226 0.0365 0.0175 0.2715 0.2578 -0.0316 0.3038 0.5898 0.6384 0.3667 0.5913 0.2879 0.4236 0.7329 0.7888 0.4655 0.7404 0.4255 0.0046 0.0619 0.1261 0.0506 0.0944 -0.0060 0.0222 0.1333 -0.0836 6 Ru -0.0003 0.0002 -0.0021 0.0375 0.0000 0.0000 0.0000 0.0004 0.0002 0.0004 0.0044 0.0033 0.0052 0.0186 0.0349 0.0403 0.0203 0.0414 0.0166 0.2268 0.2154 0.0009 0.3065 0.5649 0.6496 0.3227 0.6665 0.2786 0.4245 0.7042 0.7921 0.4007 0.7927 0.4263 0.0013 0.0426 0.0978 0.0417 0.0855 -0.0488 0.0020 0.1084 -0.0084 Gross Charges per Atom (Z minus electrons) ========================================== -0.1354 0.3499 -0.3113 -0.1627 0.5212 0.6841 -0.3396 -0.2915 0.3636 -0.2777 -0.4209 -0.3524 -0.1202 0.1979 0.2585 -0.3398 -0.5811 0.5074 0.4643 -0.1562 -0.0939 -0.1331 0.4148 -0.1596 0.2889 -0.3564 -0.1130 0.2941 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 0.8743 2 : -0.0000 3.2766 3 : -0.0000 0.4597 5.8199 4 : 0.0000 -0.0049 -0.0025 7.1327 5 : 0.0000 0.0253 0.0342 0.1079 6.8905 6 : -0.0001 -0.0067 -0.0001 0.1113 -0.0124 6.7786 7 : 0.0000 -0.0196 -0.0010 -0.0299 0.1812 0.0009 7.2650 8 : 0.0000 0.0038 -0.0001 -0.0014 0.0348 -0.0005 -0.0013 5.7965 9 : 0.0000 -0.0791 0.0038 -0.0059 0.0239 -0.0038 -0.0208 0.4678 3.2508 10 : 0.0001 -0.0187 -0.0002 -0.0173 0.1389 0.1036 -0.0089 0.0004 -0.0186 7.2023 11 : 0.0001 0.0004 -0.0000 -0.0265 0.0050 0.1723 0.0001 -0.0054 0.0120 -0.0229 7.3457 12 : -0.0000 0.0011 -0.0004 0.0013 0.0013 0.0263 0.0000 0.0000 0.0000 -0.0012 0.0011 5.8992 13 : -0.0310 0.0000 -0.0000 0.0000 0.0000 -0.0004 0.0000 -0.0000 0.0000 -0.0001 -0.0004 -0.0000 0.8772 14 : -0.0002 0.0022 0.0010 -0.0411 -0.0265 0.0523 -0.0003 -0.0000 -0.0006 -0.0239 -0.0330 0.4214 -0.0005 3.5000 15 : 0.0002 -0.0004 0.0000 -0.0261 -0.0069 0.0595 0.0000 0.0000 -0.0004 -0.0274 -0.0067 -0.0032 0.0003 0.0054 3.3220 16 : -0.0000 -0.0034 0.0008 0.0009 0.0283 0.0002 -0.0000 0.0008 -0.0031 0.0008 -0.0000 0.0000 -0.0000 -0.0000 0.0000 5.8581 17 : 0.0058 -0.0000 -0.0000 -0.0070 0.0003 0.0584 -0.0000 -0.0000 0.0000 -0.0127 -0.0157 0.0002 -0.0059 -0.0169 -0.0138 0.0000 6.1953 18 : -0.0348 0.0000 -0.0000 0.0008 0.0005 -0.0146 0.0000 -0.0000 0.0000 0.0006 -0.0059 0.0017 -0.0462 -0.0151 0.0043 -0.0000 0.1571 2.4593 19 : -0.0066 -0.0000 0.0000 -0.0000 -0.0000 0.0018 0.0000 0.0000 0.0000 0.0008 0.0013 -0.0001 -0.0183 0.0015 -0.0043 -0.0000 -0.0336 0.3716 2.1571 20 : -0.0060 -0.0000 0.0000 0.0001 0.0000 0.0011 0.0000 0.0000 -0.0000 0.0002 0.0019 -0.0000 -0.0061 0.0005 -0.0026 0.0000 0.0077 -0.0289 0.3731 0.9457 21 : 0.0034 -0.0000 0.0000 0.0002 0.0002 -0.0058 0.0000 0.0000 0.0001 -0.0007 -0.0033 0.0001 0.0023 -0.0034 0.0049 -0.0000 -0.0128 -0.0268 0.3717 -0.0496 0.8946 22 : -0.0068 0.0000 -0.0000 -0.0000 0.0000 -0.0013 -0.0000 -0.0000 0.0000 0.0001 0.0018 -0.0000 -0.0038 -0.0000 -0.0003 -0.0000 -0.0054 -0.0366 0.4042 -0.0546 -0.0470 0.8877 23 : 0.3924 -0.0000 -0.0000 -0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 -0.0004 -0.0006 -0.0002 0.4082 -0.0023 0.0009 -0.0000 -0.0444 0.3596 -0.0337 -0.0077 0.0041 -0.0201 2.2259 24 : -0.0325 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0000 -0.0000 -0.0000 0.0001 -0.0001 0.0003 -0.0606 -0.0003 0.0001 -0.0000 -0.0130 -0.0274 0.0029 0.0034 -0.0070 0.0017 0.3726 0.9476 25 : 0.0000 0.0139 -0.0038 -0.0303 0.0516 -0.0080 -0.0259 -0.0037 0.0104 -0.0290 0.0003 0.0000 0.0000 -0.0009 -0.0003 0.4565 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 3.2799 26 : 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0279 -0.0000 0.0000 -0.0000 0.0008 -0.0050 0.0009 -0.0001 -0.0026 0.4437 0.0000 -0.0000 -0.0007 0.0005 0.0000 0.0013 0.0003 -0.0002 0.0000 -0.0000 5.8874 27 : -0.0203 0.0000 0.0000 0.0001 0.0004 -0.0055 0.0000 -0.0000 -0.0000 -0.0002 0.0004 0.0010 0.0116 -0.0056 -0.0011 -0.0000 -0.0461 0.3983 -0.0572 -0.0209 -0.0315 0.0138 -0.0597 -0.0313 0.0000 0.0023 0.9736 28 : -0.0027 -0.0001 0.0000 0.0003 0.0003 -0.0170 0.0000 -0.0000 0.0000 0.0110 0.0042 0.0015 -0.0061 -0.0091 -0.0063 0.0000 0.3840 -0.0245 0.0027 -0.0011 -0.0011 -0.0003 -0.0083 0.0044 0.0001 -0.0000 -0.0089 0.3828 ================================================= 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 H 0.0548 2 H 0.0479 3 H 0.0474 4 H 0.0291 5 H 0.0451 6 H 0.0429 7 H 0.0350 8 H 0.1544 9 C 0.1103 10 C 0.1185 11 C 0.0544 12 C 0.0855 13 C 0.0624 14 C -0.1047 15 C -0.0970 16 C 0.0906 17 O -0.0608 18 O -0.0495 19 O -0.1094 20 O -0.0865 21 O -0.1366 22 O -0.0950 23 Br -0.0567 24 Br -0.2373 25 Br -0.1457 26 Br -0.2779 27 Ru 0.2165 28 Ru 0.2623 Sum of these charges (accuracy NumInt/Tails) = -0.00002100 ============================= 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 H -0.092 -1.415 -0.507 -0.119 -1.240 -0.358 -0.132 -1.311 -0.443 0.063 2 C -2.162 -4.061 -0.223 -2.231 -3.864 -0.096 -2.177 -3.938 -0.115 0.109 3 O -2.825 -5.306 -0.131 -3.002 -5.179 -0.181 -2.842 -5.336 -0.178 -0.047 4 Br -28.988 -6.061 -0.048 -29.083 -5.992 -0.075 -28.983 -6.150 -0.133 -0.085 5 Ru -34.316 -8.571 1.113 -34.565 -8.517 0.918 -34.247 -8.383 1.371 0.258 6 Ru -34.314 -8.610 1.076 -34.537 -8.603 0.860 -34.248 -8.384 1.368 0.292 7 Br -28.982 -6.038 -0.020 -29.037 -6.003 -0.040 -28.983 -6.303 -0.286 -0.266 8 O -2.825 -5.310 -0.136 -3.004 -5.184 -0.188 -2.842 -5.329 -0.171 -0.035 9 C -2.163 -4.061 -0.224 -2.231 -3.869 -0.100 -2.177 -3.923 -0.100 0.124 10 Br -28.985 -6.023 -0.008 -29.071 -5.978 -0.049 -28.984 -6.218 -0.202 -0.194 11 Br -28.982 -5.980 0.038 -29.045 -5.961 -0.006 -28.985 -6.295 -0.281 -0.319 12 O -2.824 -5.305 -0.129 -2.997 -5.175 -0.172 -2.842 -5.388 -0.230 -0.101 13 H -0.092 -1.403 -0.495 -0.119 -1.231 -0.350 -0.133 -1.312 -0.444 0.051 14 C -2.162 -4.035 -0.197 -2.230 -3.818 -0.048 -2.177 -3.999 -0.176 0.021 15 C -2.163 -4.014 -0.176 -2.233 -3.797 -0.031 -2.178 -3.948 -0.126 0.051 16 O -2.825 -5.306 -0.130 -2.999 -5.181 -0.180 -2.842 -5.361 -0.203 -0.073 17 O -2.820 -4.969 0.210 -2.999 -4.836 0.166 -2.839 -5.089 0.071 -0.139 18 C -2.162 -3.117 0.722 -2.312 -3.201 0.486 -2.177 -3.068 0.755 0.033 19 C -2.163 -2.357 1.480 -2.312 -2.646 1.042 -2.190 -2.431 1.380 -0.100 20 H -0.092 -1.407 -0.499 -0.119 -1.237 -0.355 -0.133 -1.316 -0.449 0.050 21 H -0.092 -1.498 -0.590 -0.124 -1.299 -0.422 -0.133 -1.405 -0.538 0.052 22 H -0.092 -1.421 -0.513 -0.119 -1.245 -0.364 -0.133 -1.326 -0.459 0.054 23 C -2.163 -2.367 1.470 -2.311 -2.653 1.037 -2.189 -2.442 1.369 -0.101 24 H -0.092 -1.378 -0.470 -0.119 -1.225 -0.345 -0.133 -1.307 -0.440 0.030 25 C -2.163 -4.062 -0.225 -2.231 -3.839 -0.070 -2.178 -3.972 -0.150 0.075 26 O -2.824 -5.300 -0.124 -2.997 -5.168 -0.165 -2.842 -5.373 -0.215 -0.091 27 H -0.092 -1.504 -0.596 -0.121 -1.300 -0.421 -0.137 -1.387 -0.524 0.073 28 H -0.099 -1.566 -0.665 -0.113 -1.379 -0.492 -0.125 -1.326 -0.451 0.214 --------------------------------------------------------------------------------------------------- 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 H -0.052639 0.003763 -0.007142 -0.000821 -0.004110 -0.086775 -0.013863 0.089458 0.040165 -0.085347 2 C -0.168569 0.093448 0.273496 -0.787321 0.069625 -0.077811 -0.181200 -0.294704 -0.091044 0.225079 3 O -0.133992 -0.062467 -0.059077 0.189627 -0.199169 0.011591 -0.159446 -0.234664 -0.164619 0.433833 4 Br -0.060058 -0.063041 -0.069763 -0.056349 0.157876 -0.269715 0.092288 0.575391 0.295841 -0.733267 5 Ru 1.253646 -0.441384 0.210171 -0.027896 0.009133 -0.279458 -0.265985 -1.130055 -0.552936 1.120923 6 Ru 1.270393 0.410093 -0.473761 -0.518756 0.220483 0.069538 0.147742 -0.193235 -0.169118 -0.027248 7 Br -0.224050 -0.112719 -0.154513 -0.055321 -0.465460 0.636005 0.215023 0.881718 0.431468 -0.416259 8 O -0.138628 -0.013842 0.099175 -0.196761 -0.205349 0.065387 -0.057846 -0.459005 -0.134476 0.664353 9 C -0.159044 -0.217002 -0.139453 0.779496 0.012001 -0.058010 0.042846 -0.350543 -0.153480 0.338542 10 Br -0.142477 0.113557 0.027745 0.023781 0.002013 -0.200478 -0.036057 0.923464 0.387911 -0.925477 11 Br -0.244895 0.035518 -0.032938 -0.168628 -0.721512 -0.271147 -0.531187 -0.121645 0.078444 0.843157 12 O -0.189767 -0.028459 -0.056333 0.220759 -0.294503 0.014518 -0.089985 -0.208946 -0.159717 0.503449 13 H -0.056683 -0.002413 -0.000879 0.006464 0.097708 0.056620 -0.070043 -0.070525 -0.019855 -0.027183 14 C -0.225468 0.202573 0.071185 -0.805566 -0.182324 0.027330 0.008588 -0.041268 -0.204617 0.223592 15 C -0.208399 0.743520 -0.349446 0.018310 0.288226 -0.001770 0.160260 -0.100157 -0.064114 -0.188069 16 O -0.162768 0.203990 -0.086891 0.013396 0.447172 -0.229286 0.011929 -0.227655 -0.048520 -0.219518 17 O -0.424755 -0.076449 -0.388615 -0.476898 0.059663 -0.322579 0.349237 -0.079827 -0.145403 0.020164 18 C 0.261850 -0.023120 0.080990 -0.003732 0.041977 -0.040550 -0.006840 -0.038284 0.001382 -0.003693 19 C 0.225461 0.010176 -0.028680 0.038138 0.022591 -0.007879 0.020320 -0.030655 -0.036515 0.008063 20 H -0.061186 0.002981 -0.001533 0.003415 0.015945 -0.098835 -0.014950 0.054543 0.018294 -0.070488 21 H -0.086805 0.022785 -0.056665 -0.037039 0.014803 0.098493 0.082587 0.002503 0.001904 -0.017306 22 H -0.059731 -0.000320 -0.003507 -0.002858 0.107917 0.067324 -0.053286 -0.082192 -0.061212 -0.025725 23 C 0.229930 -0.028610 -0.034385 -0.030800 -0.021176 -0.013525 0.003147 0.020237 0.008415 0.000939 24 H -0.064208 0.000269 0.001836 -0.000466 -0.099234 -0.019221 0.040991 -0.014686 -0.062656 0.113920 25 C -0.190851 -0.745253 0.296556 -0.042727 0.235785 -0.180329 -0.055089 -0.404118 -0.166316 0.168333 26 O -0.179655 -0.214680 0.069887 -0.045404 0.502318 -0.149743 0.119287 -0.196919 -0.043549 -0.305399 27 H -0.074118 0.002977 -0.012805 -0.001810 0.099796 0.047271 -0.062917 -0.080672 -0.032826 -0.019124 28 H 0.067466 -0.036397 -0.048388 -0.064742 -0.003536 -0.001925 0.075654 -0.126748 -0.026122 0.130284 --------------------------------------- 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 H -0.052639 -0.034527 -0.042994 2 C -0.168569 -0.244593 0.791942 3 O -0.133992 0.055735 -0.578592 4 Br -0.060058 -0.103201 -0.309388 5 Ru 1.253646 0.857097 0.993614 6 Ru 1.270393 0.830821 0.903704 7 Br -0.224050 -0.255059 -0.440313 8 O -0.138628 0.063855 -0.161924 9 C -0.159044 -0.269081 0.186538 10 Br -0.142477 -0.145562 -0.357781 11 Br -0.244895 -0.284262 -0.345676 12 O -0.189767 -0.004973 -0.000589 13 H -0.056683 -0.028867 -0.003000 14 C -0.225468 -0.219756 -0.203649 15 C -0.208399 -0.208403 -0.172852 16 O -0.162768 0.003787 -0.097172 17 O -0.424755 -0.726152 -0.669564 18 C 0.261850 0.339060 0.327420 19 C 0.225461 0.205727 0.192402 20 H -0.061186 -0.027016 -0.014173 21 H -0.086805 -0.093605 -0.136330 22 H -0.059731 -0.048712 -0.012678 23 C 0.229930 0.203985 0.168284 24 H -0.064208 -0.037308 -0.037025 25 C -0.190851 -0.122695 -0.221341 26 O -0.179655 -0.007267 -0.020419 27 H -0.074118 -0.021059 -0.011160 28 H 0.067466 0.322031 0.272719 ------------------------------------------------ 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.) 0.1616 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 -0.1023 -3.8793 -0.0082 -9.1465 13.8573 6.0482 20.8779 11.6518 -11.7314 MDC-d 0.0000 -0.6627 -6.1001 -5.1692 -14.7788 -4.8311 -1.7189 21.8375 27.3155 -7.0587 MDC-q 0.0000 -0.6627 -6.1001 -5.1692 -14.0679 -5.1738 -3.1707 21.7848 28.0585 -7.7169 Fit.Dens. 0.0000 -0.6627 -6.1001 -5.1692 -14.0679 -5.7812 -3.2851 21.7848 27.5219 -7.7169 ============= Dipole Moment *** (Debye) *** ============= Vector : -0.66383642 -6.10515576 -5.16939430 Magnitude: 8.02721889 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 -14.07407408 -6.38188615 -3.39552403 21.79724091 26.99563120 -7.72316683 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): 71.973623192585478 1958.5019 45164.14 188966.72 Delta V^Pauli Coulomb: -43.160274931043311 -1174.4508 -27083.48 -113317.29 Delta V^Pauli LDA-XC: -8.047471206240294 -218.9828 -5049.86 -21128.63 Delta V^Pauli GGA-Exchange: 0.582720477023365 15.8566 365.66 1529.93 Delta V^Pauli GGA-Correlation: -0.579889589631236 -15.7796 -363.89 -1522.50 -------------------- ----------- ---------- ----------- Total Pauli Repulsion: 20.768707942694007 565.1453 13032.56 54528.23 (Total Pauli Repulsion = Delta E^Pauli in BB paper) Steric Interaction Pauli Repulsion (Delta E^Pauli): 20.768707942694007 565.1453 13032.56 54528.23 Electrostatic Interaction: -5.096601815626485 -138.6856 -3198.17 -13381.13 (Electrostatic Interaction = Delta V_elstat in the BB paper) -------------------- ----------- ---------- ----------- Total Steric Interaction: 15.672106127067522 426.4597 9834.40 41147.11 (Total Steric Interaction = Delta E^0 in the BB paper) Orbital Interactions A: -21.473347970704836 -584.3195 -13474.73 -56378.27 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -21.473347970704822 -584.3195 -13474.73 -56378.27 Alternative Decomposition Orb.Int. Kinetic: -67.808172973942987 -1845.1543 -42550.28 -178030.33 Coulomb: 43.001507733845926 1170.1306 26983.86 112900.44 XC: 3.333317269392226 90.7042 2091.69 8751.62 -------------------- ----------- ---------- ----------- Total Orbital Interactions: -21.473347970704836 -584.3195 -13474.73 -56378.27 Residu (E=Steric+OrbInt+Res): -0.000008654420248 -0.0002 -0.01 -0.02 Dispersion Energy: -0.118445576862295 -3.2231 -74.33 -310.98 Total Bonding Energy: -5.919696074919843 -161.0831 -3714.67 -15542.16 Summary of Bonding Energy (energy terms are taken from the energy decomposition above) ====================================================================================== Electrostatic Energy: -5.096601815626485 -138.6856 -3198.17 -13381.13 Kinetic Energy: 4.165450218642491 113.3477 2613.86 10936.39 Coulomb (Steric+OrbInt) Energy: -0.158775851617634 -4.3205 -99.63 -416.87 XC Energy: -4.711323049455938 -128.2016 -2956.40 -12369.58 Dispersion Energy: -0.118445576862295 -3.2231 -74.33 -310.98 -------------------- ----------- ---------- ----------- Total Bonding Energy: -5.919696074919861 -161.0831 -3714.67 -15542.16 Correction terms (incorporated in energies above; only for test purposes): 1. Indication of fit-quality: 1st-order fit-correction used in the energy (hartree): -0.0000576032 2. Electrostatic (Fit correction): 0.0000000000 Scaled ZORA energy correction, not included in bonding energy (hartree): -0.0001209078 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: -672.947406860968385 -18311.8307 -422280.92 -1766823.17 Exchange GGA: -44.599858608154989 -1213.6239 -27986.84 -117096.91 Correlation LDA: 0.000000000000000 0.0000 0.00 0.00 Correlation GGA: -14.315598097546250 -389.5472 -8983.17 -37585.60 -------------------- ----------- ---------- ----------- Total XC: -731.862863566669716 -19915.0018 -459250.93 -1921505.68 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.: 51 52 53 54 55 56 57 58 59 60 61 62 63 64 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 ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ---- ------ 161: 0.01 0.00 0.09 0.00 0.30 0.20 0.00 0.10 0.02 -0.00 0.01 0.29 3.26 0.18 164: 0.06 0.01 0.02 0.03 0.08 -0.01 -0.01 0.00 -0.00 0.00 0.35 2.59 9.40 0.84 167: 0.07 -0.01 0.12 0.06 0.12 0.01 -0.00 0.09 0.00 -0.00 -0.00 0.01 9.20 7.88 170: 0.02 -0.00 -0.00 -0.01 0.08 0.06 0.00 0.10 -0.00 0.00 0.03 0.00 0.22 1.45 178: 0.01 0.00 0.04 0.02 0.46 0.18 -0.00 0.06 -0.02 0.00 0.01 0.24 3.23 0.22 181: 0.10 -0.00 0.04 0.06 0.00 0.02 -0.01 0.02 -0.01 0.02 0.33 1.90 9.74 0.94 184: 0.09 0.02 0.02 0.06 0.06 -0.00 0.00 0.14 0.09 0.00 -0.00 0.01 6.82 6.18 195: 0.08 0.54 4.13 -0.01 0.90 0.78 0.00 0.03 0.00 -0.00 0.66 0.06 0.06 2.99 198: 0.02 0.19 0.10 0.00 0.30 0.02 0.12 0.01 0.30 0.74 0.20 0.11 0.01 6.60 201: -0.00 -0.02 0.95 -0.01 0.07 0.59 0.00 0.00 1.07 0.68 0.49 0.10 0.23 0.03 212: 0.34 1.01 -0.04 0.16 0.01 -0.00 0.11 -0.00 -0.01 0.07 3.48 -0.00 -0.01 3.65 218: 0.18 0.48 -0.00 2.43 0.07 0.00 0.01 0.00 0.00 -0.02 0.00 0.36 0.06 0.02 221: 0.02 0.02 0.70 0.19 0.22 0.01 -0.00 0.03 0.00 -0.02 0.11 0.11 0.07 2.03 280: 0.11 -0.02 0.01 1.16 -0.00 -0.00 0.02 -0.00 0.00 0.02 0.20 3.21 0.48 0.08 286: 0.09 1.36 0.09 0.56 -0.00 0.01 0.43 -0.00 0.01 -0.00 0.41 0.41 0.23 1.49 300: 0.11 0.01 0.03 0.02 0.08 0.01 0.01 0.02 0.00 0.00 0.17 1.23 3.93 0.36 303: 0.25 0.01 0.18 0.09 0.13 0.00 0.00 0.22 0.00 0.00 -0.00 0.01 4.24 3.25 317: 0.22 0.00 0.05 0.07 0.03 0.05 0.01 0.02 0.02 0.02 0.18 0.95 4.44 0.45 320: 0.33 0.13 0.15 0.09 0.14 0.00 0.00 0.23 0.17 0.00 -0.00 0.01 3.05 2.72 334: 0.09 0.30 0.11 0.02 0.49 0.08 0.12 0.01 0.29 0.69 0.11 0.06 0.01 3.11 337: 0.01 0.01 1.50 0.00 0.06 1.19 0.00 0.00 1.04 0.64 0.24 0.05 0.09 -0.00 354: 0.18 3.39 0.19 0.80 0.00 0.01 0.74 0.00 0.02 0.00 0.23 0.25 0.04 0.66 368: 0.52 0.41 1.24 0.29 0.12 0.25 0.03 -0.00 0.07 0.05 2.16 0.01 0.04 0.05 371: 1.36 0.95 0.17 0.06 0.04 0.04 0.02 0.00 0.25 0.23 3.68 0.15 0.03 0.12 374: 0.01 0.10 1.94 0.06 0.09 0.52 0.00 0.00 -0.00 -0.01 0.04 0.01 0.00 0.03 388: 0.47 1.75 0.04 4.63 0.13 0.00 0.01 0.00 -0.00 0.00 -0.00 0.18 0.03 0.02 391: 0.03 0.05 1.16 0.45 0.44 0.01 0.00 0.04 0.04 0.00 0.05 0.05 0.03 0.85 402: 9.66 0.10 -0.00 8.55 0.03 1.40 1.46 0.00 0.17 0.02 1.48 3.74 4.76 0.22 405: 2.41 2.94 0.17 3.16 0.02 2.49 -0.02 0.05 0.03 0.30 12.99 1.53 1.07 0.31 408: 1.19 0.12 0.63 0.59 0.82 48.07 -0.00 0.33 0.00 -0.00 1.21 0.00 0.03 0.23 419: 3.67 11.85 0.44 0.35 0.77 0.01 60.35 3.14 0.72 1.23 0.84 3.98 0.02 0.60 422: 29.03 0.26 1.20 3.88 1.10 0.01 13.58 5.00 0.34 0.22 0.22 11.15 1.52 3.37 425: 3.70 0.02 1.41 0.26 11.49 0.60 0.39 64.08 0.24 0.19 -0.00 1.91 0.13 0.54 436: 8.13 16.18 0.96 2.73 2.95 0.01 0.26 0.46 1.95 0.58 2.71 0.70 0.39 4.11 439: 17.30 0.16 1.79 6.30 5.06 -0.00 0.04 0.60 0.18 0.36 0.01 9.97 2.97 0.32 442: 4.31 0.16 6.12 0.79 49.29 0.39 0.03 5.52 0.60 0.40 0.27 1.08 0.33 0.04 453: 0.00 0.66 0.77 0.11 0.10 0.75 3.26 0.62 28.60 50.45 0.16 0.28 -0.00 2.48 456: -0.00 0.22 0.17 0.01 0.20 5.28 0.08 0.00 53.98 25.49 1.10 0.15 0.46 0.12 459: 0.29 3.72 45.28 0.20 7.88 3.39 0.22 0.17 0.16 8.57 1.38 0.15 0.11 6.24 467: 0.65 0.05 0.03 0.24 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 1.87 2.10 -0.00 470: 0.54 0.03 0.06 -0.12 0.08 0.02 0.95 0.02 -0.00 -0.02 0.73 2.02 3.06 0.44 471: 3.02 0.87 0.12 0.22 0.01 0.00 0.00 0.05 -0.03 0.02 0.07 0.04 2.65 2.13 473: 0.36 0.12 0.95 0.35 1.37 0.13 0.06 4.66 0.06 0.04 0.08 0.90 11.94 0.35 474: 0.02 0.03 0.01 -0.01 0.03 0.01 0.04 0.28 0.03 0.00 0.00 0.08 2.00 0.14 476: 0.05 11.25 1.77 2.36 0.09 0.07 5.00 0.53 0.28 0.41 0.56 19.23 0.00 0.00 477: 0.01 0.04 -0.00 0.08 -0.00 0.01 0.21 0.04 0.00 0.00 0.01 1.74 0.07 -0.01 479: 0.76 15.12 0.33 8.01 0.20 0.04 8.24 1.19 0.19 0.05 0.43 10.83 0.21 1.45 482: 0.64 2.73 1.48 0.26 0.76 3.06 1.49 0.65 0.10 0.10 0.00 0.38 1.23 0.41 485: 0.37 0.39 1.58 0.02 1.61 0.12 0.02 9.29 0.00 0.00 0.04 7.54 3.72 0.73 488: 0.08 0.29 1.30 0.45 0.07 0.08 -0.00 0.00 0.04 0.05 2.83 0.09 -0.23 0.62 489: 0.01 0.02 1.70 0.08 0.12 0.05 0.08 0.00 -0.00 0.00 0.23 -0.11 0.37 -0.05 491: -0.04 -0.05 -0.26 0.09 0.05 0.00 0.21 0.02 0.29 0.66 0.93 0.24 0.03 1.81 493: 0.02 0.02 0.42 0.02 -0.07 -0.01 0.01 0.02 0.03 0.07 0.14 0.17 0.08 1.93 494: 0.39 0.82 0.17 0.77 0.12 6.82 -0.00 0.00 0.09 0.95 4.45 0.89 0.36 14.73 495: 0.00 -0.02 -0.14 -0.00 0.15 -0.08 0.00 0.01 0.02 0.08 0.32 0.16 0.16 2.28 497: 0.05 4.82 0.05 17.12 0.73 0.39 0.43 0.07 0.21 -0.00 23.99 0.02 0.01 1.52 498: -0.01 -0.00 0.03 0.45 -0.02 0.03 0.00 -0.00 -0.06 0.01 1.56 0.06 0.00 0.10 500: 4.54 5.54 3.26 26.21 1.22 1.80 0.13 0.02 0.16 0.05 16.02 0.46 0.31 0.59 503: 0.01 3.87 0.70 3.71 7.74 0.54 0.12 0.29 1.00 2.69 1.00 0.02 0.13 0.94 506: 0.26 1.11 12.03 0.15 0.20 16.83 0.15 0.11 4.80 2.36 4.61 0.02 0.00 0.79 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 0.02 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 1.05 0.01 -0.00 0.03 0.03 0.02 1.04 0.00 -0.00 0.03 0.02 0.02 1.08 -0.00 -0.00 0.03 0.03 0.02 1.02 -0.01 -0.00 0.02 0.03 0.03 1.05 0.01 -0.00 0.03 0.02 0.02 1.09 -0.00 -0.00 0.02 0.02 0.03 1.05 -0.01 -0.00 0.03 0.02 0.02 0.54 0.06 0.01 0.03 0.03 0.03 1.50 0.02 -0.00 0.62 0.01 -0.00 0.62 0.00 -0.00 0.76 0.07 -0.01 0.02 0.01 0.00 0.03 0.03 1.49 0.02 -0.00 0.60 0.00 -0.00 0.61 -0.00 -0.00 0.77 0.08 -0.01 0.02 0.00 0.00 0.03 0.03 1.52 0.02 -0.00 0.66 0.00 -0.00 0.68 0.00 -0.00 0.78 0.08 -0.01 0.02 0.00 0.00 0.03 0.03 1.45 0.02 -0.00 0.73 0.09 -0.01 0.69 0.01 -0.00 0.67 0.01 -0.00 0.01 0.02 0.03 0.03 0.01 1.11 -0.01 0.00 0.76 0.04 -0.01 0.63 0.02 -0.01 0.83 0.03 -0.01 0.02 0.02 0.02 0.02 0.02 0.96 -0.02 0.00 0.88 0.00 -0.01 0.88 0.01 -0.01 0.80 0.00 -0.01 0.01 0.00 0.01 0.01 0.01 0.98 -0.02 0.00 0.89 -0.01 -0.01 0.87 0.00 -0.01 0.85 0.00 -0.01 0.01 0.01 0.01 0.01 0.01 1.45 0.02 -0.00 0.75 0.09 -0.01 0.67 0.01 -0.00 0.66 0.01 -0.00 0.00 0.03 0.03 0.03 0.01 1.88 -0.01 0.00 1.48 -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 1.48 -0.01 0.00 1.43 -0.01 -0.00 0.02 0.00 0.00 0.02 0.02 1.88 -0.01 0.00 1.50 -0.01 0.00 1.51 -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 1.44 -0.01 -0.00 1.50 -0.01 -0.00 1.49 -0.01 0.00 0.00 0.02 0.02 0.02 0.00 1.86 -0.01 -0.00 1.57 -0.01 0.00 1.53 -0.03 0.00 1.60 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 1.89 -0.01 0.00 1.43 -0.01 -0.00 1.51 -0.01 0.00 1.51 -0.01 0.00 0.01 0.02 0.02 0.02 0.00 2.04 -0.01 0.00 1.68 -0.02 0.00 1.51 -0.03 0.00 1.92 -0.01 0.00 0.01 0.01 0.02 0.01 0.01 2.03 -0.01 0.00 1.85 -0.01 -0.00 1.54 -0.01 0.00 1.91 -0.00 0.00 0.00 0.01 0.01 0.00 0.01 2.03 -0.01 0.00 1.72 -0.02 0.00 1.61 -0.02 0.00 1.93 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 2.03 -0.00 0.00 1.90 -0.00 0.00 1.90 -0.01 0.00 1.58 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.46 0.05 0.00 0.02 0.13 -0.09 1.10 -0.01 -0.00 1.29 -0.00 -0.00 1.42 0.01 -0.00 1.58 0.02 -0.00 1.45 0.01 -0.00 0.40 0.07 -0.00 0.00 0.11 -0.01 1.04 -0.02 -0.00 1.20 -0.01 -0.00 1.36 -0.00 -0.00 1.56 0.02 -0.00 1.57 0.01 -0.00 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 ------------------------------------------------------------------------------------- -20.171 2.00 7 A 31.24% 1 S -13.644 2.00 13 C 17.96% 1 S -13.644 2.00 15 C 14.24% 1 S -13.644 2.00 14 C 4.38% 1 S -6.532 1.00 1 H 4.09% 1 S -6.532 1.00 7 H 3.68% 1 S -23.873 2.00 21 O 3.68% 1 S -6.532 1.00 2 H 3.45% 1 S -6.532 1.00 3 H 3.26% 1 P:y -9.062 1.33 21 O 2.96% 1 S -6.532 1.00 6 H 2.68% 1 S -6.532 1.00 5 H 2.21% 1 P:y -5.259 0.67 13 C 1.68% 1 P:x -9.062 1.33 21 O 1.66% 1 P:z -5.259 0.67 14 C 1.54% 1 S -6.532 1.00 4 H -1.15% 2 P:y 4.579 0.00 13 C 1.11% 1 S -6.532 1.00 8 H -19.959 2.00 8 A 94.17% 1 S -19.913 2.00 23 Br 4.19% 1 S -19.913 2.00 25 Br 1.26% 1 S -4.246 1.00 27 Ru -19.586 2.00 9 A 94.67% 1 S -19.913 2.00 25 Br 4.80% 1 S -19.913 2.00 23 Br -18.646 2.00 10 A 99.05% 1 S -19.913 2.00 24 Br 0.56% 1 S -4.246 1.00 27 Ru -18.172 2.00 11 A 97.09% 1 S -19.913 2.00 26 Br -1.11% 1 P:z -0.064 0.00 28 Ru -17.885 2.00 12 A 24.74% 1 S -13.644 2.00 15 C 21.20% 1 S -13.644 2.00 14 C 9.74% 1 S -6.532 1.00 6 H 7.06% 1 P:z -5.259 0.67 13 C 6.98% 1 S -6.532 1.00 1 H 6.96% 1 S -6.532 1.00 4 H 6.63% 1 S -6.532 1.00 2 H 5.26% 1 S -6.532 1.00 5 H 5.23% 1 S -6.532 1.00 3 H -3.63% 2 P:z 4.579 0.00 13 C 1.99% 1 S -19.913 2.00 26 Br 1.54% 1 P:x -5.259 0.67 13 C 1.35% 1 P:z -9.062 1.33 21 O -1.30% 2 P:x 4.579 0.00 13 C 1.08% 1 P:x -9.062 1.33 21 O -15.590 2.00 13 A 13.88% 1 P:x -9.062 1.33 21 O 10.84% 1 S -13.644 2.00 13 C 10.83% 1 S -13.644 2.00 14 C 8.39% 1 P:y -9.062 1.33 21 O 8.14% 1 S -6.532 1.00 7 H 6.81% 1 S -6.532 1.00 3 H 6.62% 1 S -6.532 1.00 5 H 4.87% 1 P:y -5.259 0.67 13 C 3.92% 1 S -6.532 1.00 4 H 3.68% 1 S -6.532 1.00 8 H 3.06% 1 S -13.644 2.00 15 C 2.90% 1 S -6.532 1.00 1 H 2.86% 1 S -6.532 1.00 2 H 1.79% 1 P:y -5.259 0.67 14 C 1.61% 1 P:y -5.259 0.67 15 C 1.60% 1 P:z -5.259 0.67 14 C 1.57% 1 S -6.532 1.00 6 H 1.10% 2 S 11.729 0.00 13 C 1.04% 1 P:z -9.062 1.33 21 O -15.119 2.00 14 A 22.45% 1 S -13.644 2.00 9 C 13.31% 1 S -13.644 2.00 10 C 12.78% 1 P:z -9.062 1.33 17 O 9.69% 1 S -23.873 2.00 17 O 6.72% 1 P:z -9.062 1.33 18 O 6.08% 1 S -13.644 2.00 16 C 4.89% 1 S -23.873 2.00 18 O 4.64% 1 S -4.246 1.00 27 Ru 4.06% 1 D:z2 -5.054 1.40 27 Ru 3.02% 1 P:z -5.259 0.67 9 C 2.59% 1 P:z -5.259 0.67 10 C 2.46% 1 P:x -9.062 1.33 20 O 2.11% 1 S -23.873 2.00 20 O 1.95% 1 D:yz -5.054 1.40 27 Ru 1.29% 1 P:x -5.259 0.67 16 C 1.23% 1 P:y -9.062 1.33 17 O -14.686 2.00 15 A 25.65% 1 S -13.644 2.00 12 C 14.62% 1 S -13.644 2.00 11 C 14.02% 1 P:x -9.062 1.33 22 O 10.87% 1 S -23.873 2.00 22 O 9.14% 1 P:z -9.062 1.33 19 O 6.41% 1 S -23.873 2.00 19 O 3.34% 1 P:x -5.259 0.67 12 C 2.77% 1 S -4.246 1.00 28 Ru 2.32% 1 S -13.644 2.00 16 C 2.25% 1 P:z -5.259 0.67 11 C 1.79% 1 P:y -9.062 1.33 22 O 1.46% 1 D:x2-y2 -5.054 1.40 28 Ru 1.38% 1 P:x -9.062 1.33 20 O -1.07% 1 P:x -0.064 0.00 28 Ru -14.633 2.00 16 A 32.95% 1 S -13.644 2.00 16 C 20.62% 1 P:x -9.062 1.33 20 O 15.70% 1 S -23.873 2.00 20 O 3.99% 1 P:z -9.062 1.33 17 O 3.74% 1 S -13.644 2.00 9 C 3.53% 1 P:y -9.062 1.33 20 O 3.32% 1 D:z2 -5.054 1.40 27 Ru 3.17% 1 P:x -5.259 0.67 16 C 2.57% 1 S -23.873 2.00 17 O 2.21% 1 S -13.644 2.00 12 C 2.00% 1 D:xy -5.054 1.40 27 Ru 1.99% 1 D:x2-y2 -5.054 1.40 27 Ru 1.25% 1 P:x -9.062 1.33 22 O -1.25% 1 P:x -0.064 0.00 27 Ru -14.458 2.00 17 A 20.66% 1 S -13.644 2.00 11 C 16.03% 1 P:z -9.062 1.33 19 O 12.31% 1 S -13.644 2.00 12 C 10.58% 1 S -23.873 2.00 19 O 8.48% 1 P:x -9.062 1.33 22 O 6.15% 1 S -23.873 2.00 22 O 4.55% 1 P:z -9.062 1.33 18 O 4.21% 1 D:z2 -5.054 1.40 28 Ru 3.79% 1 S -13.644 2.00 10 C 2.79% 1 S -23.873 2.00 18 O 2.10% 1 P:z -9.062 1.33 17 O 1.59% 1 P:z -5.259 0.67 11 C 1.22% 1 S -23.873 2.00 17 O 1.20% 1 S -13.644 2.00 9 C 1.08% 1 P:x -5.259 0.67 12 C -1.07% 1 P:z -0.064 0.00 28 Ru -14.440 2.00 18 A 21.46% 1 P:z -9.062 1.33 18 O 17.17% 1 S -13.644 2.00 10 C 12.91% 1 S -23.873 2.00 18 O 12.07% 1 P:z -9.062 1.33 17 O 7.20% 1 S -23.873 2.00 17 O 7.01% 1 S -13.644 2.00 9 C 4.42% 1 S -13.644 2.00 11 C 3.47% 1 P:z -9.062 1.33 19 O 2.33% 1 S -23.873 2.00 19 O 2.18% 1 S -13.644 2.00 12 C -1.56% 1 P:z -0.064 0.00 27 Ru 1.50% 1 P:x -9.062 1.33 22 O 1.07% 1 P:y -9.062 1.33 17 O 1.07% 1 S -23.873 2.00 22 O 1.01% 1 P:y -9.062 1.33 18 O -13.648 2.00 19 A 18.45% 1 P:z -9.062 1.33 21 O 13.06% 1 S -6.532 1.00 7 H 10.04% 1 P:x -5.259 0.67 13 C 8.52% 1 P:z -5.259 0.67 13 C 7.47% 1 P:y -9.062 1.33 21 O 6.95% 1 S -6.532 1.00 8 H 6.48% 1 P:x -9.062 1.33 21 O 5.32% 1 S -6.532 1.00 2 H 4.57% 1 P:x -5.259 0.67 15 C 3.26% 1 S -13.644 2.00 13 C 2.36% 1 S -23.873 2.00 21 O 2.34% 1 P:x -5.259 0.67 14 C 1.45% 1 P:y -5.259 0.67 15 C 1.42% 1 S -6.532 1.00 3 H 1.24% 1 S -6.532 1.00 5 H 1.22% 1 P:z -5.259 0.67 14 C 1.09% 1 P:y -5.259 0.67 13 C 1.04% 2 S 2.395 0.00 8 H 1.02% 1 S -13.644 2.00 15 C -12.806 2.00 20 A 16.50% 1 P:z -9.062 1.33 18 O 16.04% 1 P:z -9.062 1.33 17 O 9.79% 1 D:z2 -5.054 1.40 27 Ru 9.37% 1 P:z -5.259 0.67 9 C 7.55% 1 P:z -5.259 0.67 10 C 5.78% 1 S -13.644 2.00 9 C 4.69% 1 S -23.873 2.00 18 O 4.51% 1 S -4.246 1.00 27 Ru 4.29% 1 S -23.873 2.00 17 O 3.24% 1 S -13.644 2.00 10 C 2.81% 1 D:yz -5.054 1.40 27 Ru 2.54% 2 P:z 4.579 0.00 10 C 2.32% 2 P:z 4.579 0.00 9 C 1.22% 1 D:xz -5.054 1.40 27 Ru 1.13% 1 P:y -9.062 1.33 17 O 1.11% 1 P:y -5.259 0.67 9 C -12.571 2.00 21 A 14.18% 1 P:y -9.062 1.33 21 O 12.53% 1 P:x -5.259 0.67 13 C 8.65% 1 P:z -5.259 0.67 15 C 7.48% 1 P:x -9.062 1.33 21 O 7.30% 1 P:z -9.062 1.33 21 O 7.12% 1 S -6.532 1.00 1 H 4.93% 1 S -6.532 1.00 7 H 4.06% 1 P:x -5.259 0.67 14 C 4.03% 1 P:y -5.259 0.67 15 C 3.00% 1 P:y -9.062 1.33 22 O 2.83% 1 P:y -5.259 0.67 13 C 2.65% 1 S -6.532 1.00 6 H 2.22% 1 S -6.532 1.00 4 H 2.02% 1 S -23.873 2.00 21 O 1.59% 1 S -4.246 1.00 28 Ru 1.58% 1 P:x -5.259 0.67 12 C 1.53% 1 S -6.532 1.00 5 H 1.26% 1 S -6.532 1.00 8 H 1.25% 1 P:y -5.259 0.67 14 C 1.09% 1 P:x -9.062 1.33 22 O -12.331 2.00 22 A 19.49% 1 P:x -9.062 1.33 17 O 11.05% 1 P:x -5.259 0.67 9 C 10.94% 1 P:x -9.062 1.33 20 O 10.59% 1 P:x -5.259 0.67 16 C 6.75% 1 S -13.644 2.00 16 C 5.80% 1 P:z -9.062 1.33 20 O 4.53% 1 P:y -9.062 1.33 17 O 4.33% 1 P:y -9.062 1.33 20 O 3.39% 1 S -23.873 2.00 20 O 3.18% 1 D:xy -5.054 1.40 27 Ru 2.93% 1 P:z -5.259 0.67 16 C 2.92% 1 D:xz -5.054 1.40 27 Ru 2.25% 2 P:x 4.579 0.00 16 C 2.18% 1 P:y -5.259 0.67 9 C 1.76% 1 D:z2 -5.054 1.40 27 Ru 1.32% 1 D:x2-y2 -5.054 1.40 27 Ru 1.11% 1 S -4.246 1.00 27 Ru -12.288 2.00 23 A 15.35% 1 P:x -9.062 1.33 20 O 11.09% 1 P:x -9.062 1.33 18 O 8.39% 1 P:x -9.062 1.33 17 O 6.55% 1 P:x -5.259 0.67 10 C 6.33% 1 P:z -5.259 0.67 16 C 6.31% 1 S -13.644 2.00 16 C 6.19% 1 P:z -9.062 1.33 20 O 5.11% 1 P:x -5.259 0.67 16 C 4.47% 1 D:x2-y2 -5.054 1.40 27 Ru 4.36% 1 P:x -5.259 0.67 9 C 3.72% 1 P:y -5.259 0.67 16 C 2.85% 1 D:z2 -5.054 1.40 27 Ru 2.78% 1 S -23.873 2.00 20 O 2.57% 1 P:y -9.062 1.33 17 O 2.01% 2 P:x 4.579 0.00 16 C 1.88% 1 D:xz -5.054 1.40 27 Ru 1.41% 1 P:y -9.062 1.33 18 O 1.21% 1 D:xy -5.054 1.40 27 Ru 1.03% 1 P:y -5.259 0.67 10 C -12.166 2.00 24 A 25.68% 1 P:x -9.062 1.33 22 O 12.84% 1 P:x -5.259 0.67 12 C 12.38% 1 S -13.644 2.00 12 C 7.04% 1 D:x2-y2 -5.054 1.40 28 Ru 5.27% 1 S -23.873 2.00 22 O 4.23% 2 P:x 4.579 0.00 12 C 3.97% 1 D:xy -5.054 1.40 28 Ru 3.24% 1 P:y -5.259 0.67 12 C 2.49% 1 P:y -9.062 1.33 17 O 2.19% 1 D:z2 -5.054 1.40 28 Ru 1.91% 1 P:z -5.259 0.67 12 C 1.71% 1 P:y -9.062 1.33 22 O 1.66% 1 P:x -9.062 1.33 19 O 1.55% 1 S -4.246 1.00 28 Ru 1.41% 2 S 11.729 0.00 12 C 1.32% 1 P:x -5.259 0.67 11 C 1.17% 1 P:y -5.259 0.67 9 C 1.04% 1 P:y -9.062 1.33 21 O -1.00% 1 P:x -0.064 0.00 28 Ru -12.133 2.00 25 A 41.45% 1 P:y -9.062 1.33 17 O 17.09% 1 P:y -5.259 0.67 9 C 6.59% 1 P:x -9.062 1.33 17 O 6.57% 1 P:z -9.062 1.33 17 O 3.38% 1 P:y -9.062 1.33 18 O 3.21% 1 P:z -5.259 0.67 9 C 2.73% 1 P:x -5.259 0.67 9 C 1.51% 1 D:yz -5.054 1.40 27 Ru 1.48% 1 P:y -5.259 0.67 10 C 1.36% 1 P:x -9.062 1.33 22 O 1.15% 1 P:z -5.259 0.67 11 C 1.08% 1 P:z -9.062 1.33 19 O 1.00% 1 P:x -9.062 1.33 18 O -12.044 2.00 26 A 21.55% 1 P:z -9.062 1.33 19 O 17.88% 1 P:z -5.259 0.67 11 C 14.92% 1 S -13.644 2.00 11 C 9.95% 1 D:z2 -5.054 1.40 28 Ru 4.61% 1 P:z -9.062 1.33 22 O 4.49% 1 S -23.873 2.00 19 O 4.07% 1 P:x -9.062 1.33 19 O 3.83% 2 P:z 4.579 0.00 11 C 3.23% 1 D:xz -5.054 1.40 28 Ru 3.03% 1 P:z -5.259 0.67 12 C 2.00% 1 S -4.246 1.00 28 Ru 1.99% 1 P:y -5.259 0.67 11 C 1.54% 2 S 11.729 0.00 11 C 1.43% 1 P:y -9.062 1.33 17 O -1.04% 1 P:z -0.064 0.00 28 Ru -11.975 2.00 27 A 23.72% 1 P:x -9.062 1.33 18 O 21.00% 1 P:x -9.062 1.33 17 O 9.85% 1 P:x -5.259 0.67 10 C 6.47% 1 P:x -5.259 0.67 9 C 4.68% 1 P:z -9.062 1.33 20 O 2.92% 1 P:y -9.062 1.33 18 O 2.53% 1 P:y -9.062 1.33 22 O 2.28% 1 P:z -5.259 0.67 16 C 1.45% 1 P:y -5.259 0.67 10 C 1.44% 1 P:x -5.259 0.67 16 C 1.24% 1 P:y -9.062 1.33 17 O 1.16% 1 P:y -5.259 0.67 12 C 1.02% 1 S -13.644 2.00 16 C -11.929 2.00 28 A 45.68% 1 P:y -9.062 1.33 18 O 19.16% 1 P:y -5.259 0.67 10 C 4.84% 1 P:y -9.062 1.33 17 O 4.56% 1 P:x -9.062 1.33 18 O 3.43% 1 P:z -9.062 1.33 18 O 2.78% 1 P:y -9.062 1.33 20 O 2.01% 1 P:y -5.259 0.67 9 C 1.90% 1 P:x -5.259 0.67 10 C 1.61% 1 P:y -5.259 0.67 16 C 1.46% 1 P:z -9.062 1.33 20 O 1.20% 1 P:z -5.259 0.67 10 C -11.924 2.00 29 A 6.99% 1 P:y -9.062 1.33 22 O 6.41% 1 S -6.532 1.00 6 H 6.34% 1 P:y -5.259 0.67 13 C 6.24% 1 P:z -9.062 1.33 21 O 6.01% 1 P:z -5.259 0.67 14 C 5.80% 1 P:x -9.062 1.33 18 O 4.58% 1 S -6.532 1.00 4 H 4.22% 1 P:y -9.062 1.33 21 O 4.14% 1 P:y -5.259 0.67 12 C 4.10% 1 P:z -5.259 0.67 15 C 4.06% 1 P:y -5.259 0.67 15 C 3.25% 1 P:x -9.062 1.33 17 O 2.82% 1 P:x -9.062 1.33 19 O 2.75% 1 S -6.532 1.00 1 H 2.50% 1 P:x -5.259 0.67 15 C 2.29% 1 P:x -5.259 0.67 10 C 2.13% 1 P:x -5.259 0.67 11 C 1.69% 1 P:z -9.062 1.33 22 O 1.68% 1 P:x -9.062 1.33 22 O 1.33% 1 P:z -5.259 0.67 13 C 1.32% 1 D:z2 -5.054 1.40 28 Ru 1.28% 1 D:xy -5.054 1.40 28 Ru 1.15% 1 P:z -9.062 1.33 19 O 1.15% 1 S -23.873 2.00 21 O 1.00% 1 P:z -5.259 0.67 12 C -11.862 2.00 30 A 19.24% 1 P:z -9.062 1.33 22 O 15.05% 1 P:x -9.062 1.33 19 O 10.77% 1 P:x -5.259 0.67 11 C 9.15% 1 P:z -5.259 0.67 12 C 6.38% 1 P:y -9.062 1.33 19 O 3.16% 1 D:xz -5.054 1.40 28 Ru 2.89% 1 P:y -9.062 1.33 20 O 2.35% 1 P:z -9.062 1.33 19 O 1.72% 1 P:y -5.259 0.67 11 C 1.59% 1 D:yz -5.054 1.40 28 Ru 1.50% 1 S -13.644 2.00 11 C 1.40% 1 S -6.532 1.00 6 H 1.39% 1 P:x -9.062 1.33 18 O 1.37% 1 P:z -5.259 0.67 11 C 1.34% 1 P:x -5.259 0.67 12 C 1.31% 1 P:y -5.259 0.67 16 C 1.30% 1 P:y -5.259 0.67 13 C 1.12% 1 P:z -5.259 0.67 14 C 1.09% 1 P:z -5.259 0.67 15 C 1.05% 1 S -4.246 1.00 28 Ru -11.778 2.00 31 A 44.93% 1 P:y -9.062 1.33 20 O 20.06% 1 P:y -5.259 0.67 16 C 6.67% 1 P:x -9.062 1.33 20 O 5.05% 1 P:z -9.062 1.33 20 O 3.13% 1 P:x -5.259 0.67 16 C 2.79% 1 P:y -9.062 1.33 18 O 2.27% 1 P:z -5.259 0.67 16 C 1.57% 1 P:z -9.062 1.33 22 O 1.45% 1 D:xy -5.054 1.40 27 Ru 1.28% 1 P:y -9.062 1.33 17 O 1.17% 1 D:x2-y2 -5.054 1.40 27 Ru 1.01% 1 P:y -5.259 0.67 10 C -11.729 2.00 32 A 31.65% 1 P:z -9.062 1.33 20 O 13.79% 1 P:z -5.259 0.67 16 C 13.68% 1 P:x -9.062 1.33 18 O 6.19% 1 P:y -9.062 1.33 18 O 5.17% 1 P:x -5.259 0.67 10 C 3.60% 1 P:y -9.062 1.33 19 O 3.47% 1 P:x -9.062 1.33 17 O 2.06% 1 P:y -5.259 0.67 11 C 1.60% 1 P:x -9.062 1.33 19 O 1.45% 1 P:y -9.062 1.33 20 O 1.16% 1 P:x -9.062 1.33 20 O 1.15% 1 P:z -9.062 1.33 19 O 1.09% 1 S -13.644 2.00 10 C 1.08% 1 P:y -5.259 0.67 10 C -11.664 2.00 33 A 38.97% 1 P:y -9.062 1.33 19 O 16.92% 1 P:y -5.259 0.67 11 C 5.10% 1 P:x -9.062 1.33 19 O 3.50% 1 P:z -9.062 1.33 20 O 3.26% 1 P:z -9.062 1.33 19 O 2.87% 1 P:y -9.062 1.33 22 O 2.17% 1 P:x -5.259 0.67 11 C 2.01% 1 P:z -5.259 0.67 15 C 1.89% 1 P:x -9.062 1.33 18 O 1.89% 1 P:z -5.259 0.67 11 C 1.76% 1 S -6.532 1.00 6 H 1.37% 1 P:z -5.259 0.67 16 C 1.33% 1 D:yz -5.054 1.40 28 Ru 1.15% 1 P:y -5.259 0.67 12 C -11.642 2.00 34 A 39.29% 1 P:y -9.062 1.33 22 O 16.63% 1 P:y -5.259 0.67 12 C 7.34% 1 P:y -9.062 1.33 19 O 3.83% 1 P:z -9.062 1.33 22 O 3.28% 1 P:z -5.259 0.67 15 C 3.15% 1 P:x -9.062 1.33 22 O 3.06% 1 P:y -5.259 0.67 11 C 2.80% 1 S -6.532 1.00 6 H 1.99% 1 P:y -5.259 0.67 13 C 1.94% 1 P:x -5.259 0.67 12 C 1.77% 1 P:z -5.259 0.67 12 C 1.52% 1 P:x -9.062 1.33 21 O 1.38% 1 P:z -5.259 0.67 14 C 1.09% 1 D:xy -5.054 1.40 28 Ru -11.473 2.00 35 A 31.18% 1 P:x -9.062 1.33 19 O 30.05% 1 P:z -9.062 1.33 22 O 10.93% 1 P:z -5.259 0.67 12 C 10.24% 1 P:x -5.259 0.67 11 C 3.75% 1 P:y -9.062 1.33 19 O 1.98% 1 P:y -9.062 1.33 22 O 1.91% 1 P:x -9.062 1.33 22 O 1.64% 1 P:y -5.259 0.67 11 C -10.866 2.00 36 A 23.64% 1 S -13.644 2.00 10 C 22.17% 1 S -13.644 2.00 9 C 14.68% 1 P:z -5.259 0.67 10 C 11.32% 1 P:z -5.259 0.67 9 C 7.10% 1 P:z -9.062 1.33 18 O -6.46% 1 P:z -0.064 0.00 27 Ru 6.23% 1 P:z -9.062 1.33 17 O 5.02% 1 P:z -9.062 1.33 20 O 1.35% 2 P:z 4.579 0.00 16 C 1.26% 2 P:z 4.579 0.00 10 C 1.07% 1 P:y -5.259 0.67 9 C 1.00% 1 P:x -5.259 0.67 9 C -10.435 2.00 37 A 22.84% 1 P:x -5.259 0.67 15 C 21.35% 1 S -6.532 1.00 2 H 8.78% 1 P:y -5.259 0.67 14 C 7.46% 1 S -6.532 1.00 5 H 4.96% 1 P:z -5.259 0.67 13 C 3.73% 1 S -6.532 1.00 1 H 3.40% 1 P:x -5.259 0.67 14 C 3.25% 1 P:x -5.259 0.67 13 C 3.04% 1 P:z -5.259 0.67 15 C 2.36% 1 P:z -5.259 0.67 14 C 2.14% 1 S -6.532 1.00 4 H 1.97% 1 P:z -9.062 1.33 21 O 1.01% 1 S -6.532 1.00 7 H -10.124 2.00 38 A 14.03% 1 P:y -5.259 0.67 15 C 13.90% 1 S -6.532 1.00 3 H 9.38% 1 P:z -9.062 1.33 21 O 8.97% 1 P:y -5.259 0.67 14 C 8.51% 1 S -6.532 1.00 1 H 7.00% 1 S -6.532 1.00 6 H 6.99% 1 P:y -9.062 1.33 21 O 6.69% 1 P:x -5.259 0.67 14 C 6.23% 1 P:x -9.062 1.33 21 O 2.66% 2 P:y 4.579 0.00 13 C 1.92% 1 P:y -5.259 0.67 13 C 1.73% 1 D:xy -5.054 1.40 28 Ru 1.25% 1 S -6.532 1.00 5 H 1.17% 1 S -6.532 1.00 2 H 1.16% 1 P:z -5.259 0.67 15 C 1.08% 1 S -13.644 2.00 13 C -10.065 2.00 39 A 16.70% 1 P:y -5.259 0.67 14 C 12.49% 1 S -6.532 1.00 1 H 10.90% 1 S -6.532 1.00 3 H 6.69% 1 S -6.532 1.00 4 H 6.61% 1 P:x -5.259 0.67 15 C 6.53% 1 P:y -9.062 1.33 21 O 6.44% 1 P:y -5.259 0.67 15 C 5.41% 1 P:x -9.062 1.33 21 O 3.58% 1 S -6.532 1.00 2 H 2.68% 1 P:y -7.718 1.67 23 Br 2.64% 1 P:z -5.259 0.67 13 C 1.91% 1 P:z -5.259 0.67 15 C 1.56% 1 P:z -9.062 1.33 21 O 1.40% 1 D:x2-y2 -5.054 1.40 28 Ru 1.30% 2 P:y 4.579 0.00 14 C -9.877 2.00 40 A 16.51% 1 S -6.532 1.00 5 H 14.12% 1 P:x -5.259 0.67 14 C 9.98% 1 S -6.532 1.00 3 H 7.99% 1 P:z -5.259 0.67 14 C 7.09% 1 P:x -9.062 1.33 21 O 7.08% 1 P:z -9.062 1.33 21 O 5.38% 1 P:y -9.062 1.33 21 O 4.97% 1 S -6.532 1.00 6 H 3.17% 1 P:z -5.259 0.67 15 C 2.73% 1 P:y -5.259 0.67 15 C 2.71% 1 S -6.532 1.00 2 H 2.37% 1 S -6.532 1.00 7 H 1.65% 1 D:yz -5.054 1.40 28 Ru 1.62% 1 P:y -7.718 1.67 23 Br 1.45% 1 P:y -5.259 0.67 13 C 1.20% 1 P:z -5.259 0.67 13 C 1.15% 1 D:x2-y2 -5.054 1.40 28 Ru -9.272 2.00 41 A 17.56% 1 S -6.532 1.00 4 H 9.58% 1 P:x -5.259 0.67 14 C 8.79% 1 P:z -5.259 0.67 15 C 7.72% 1 P:z -5.259 0.67 14 C 7.54% 1 S -6.532 1.00 6 H 6.32% 1 P:z -5.259 0.67 13 C 6.14% 1 P:y -7.718 1.67 23 Br 4.09% 1 S -6.532 1.00 5 H 3.18% 1 P:x -5.259 0.67 15 C 3.13% 1 P:x -5.259 0.67 13 C 2.62% 2 P:z 4.579 0.00 13 C 2.39% 1 P:y -5.259 0.67 14 C 1.77% 1 P:z -9.062 1.33 21 O 1.59% 1 D:x2-y2 -5.054 1.40 28 Ru 1.48% 1 P:y -5.259 0.67 15 C 1.44% 2 P:x 4.579 0.00 13 C 1.16% 2 P:z 4.579 0.00 15 C -9.197 2.00 42 A 22.05% 1 P:y -7.718 1.67 25 Br 10.16% 1 D:x2-y2 -5.054 1.40 27 Ru 9.15% 1 P:x -7.718 1.67 23 Br 7.40% 1 P:x -7.718 1.67 25 Br 5.25% 1 D:yz -5.054 1.40 27 Ru 4.85% 1 P:y -7.718 1.67 23 Br 4.84% 1 P:y -7.718 1.67 24 Br 4.65% 1 S -4.246 1.00 27 Ru 3.96% 1 P:z -7.718 1.67 25 Br 3.14% 1 D:x2-y2 -5.054 1.40 28 Ru 2.94% 1 D:z2 -5.054 1.40 27 Ru 2.01% 1 P:x -7.718 1.67 24 Br 1.79% 1 D:xy -5.054 1.40 28 Ru 1.75% 1 P:z -5.259 0.67 14 C 1.74% 1 P:z -5.259 0.67 13 C 1.14% 1 S -6.532 1.00 6 H 1.10% 1 P:z -5.259 0.67 15 C -9.019 2.00 43 A 32.64% 1 P:y -7.718 1.67 23 Br 8.99% 1 P:y -7.718 1.67 24 Br 7.09% 1 D:xy -5.054 1.40 27 Ru 5.15% 1 P:y -7.718 1.67 25 Br 4.79% 1 P:z -9.062 1.33 21 O 3.04% 1 P:z -5.259 0.67 13 C 2.80% 1 S -6.532 1.00 7 H 2.68% 1 D:yz -5.054 1.40 28 Ru 2.43% 1 P:z -5.259 0.67 14 C 2.41% 1 S -4.246 1.00 27 Ru 1.62% 1 D:yz -5.054 1.40 27 Ru 1.58% 1 D:z2 -5.054 1.40 27 Ru 1.39% 1 P:z -5.259 0.67 15 C 1.24% 1 S -6.532 1.00 2 H 1.22% 1 D:x2-y2 -5.054 1.40 28 Ru 1.22% 1 D:xy -5.054 1.40 28 Ru 1.18% 1 P:y -9.062 1.33 21 O 1.15% 1 P:z -7.718 1.67 23 Br 1.09% 1 D:xz -5.054 1.40 27 Ru 1.09% 1 S -6.532 1.00 5 H 1.05% 2 P:z 4.579 0.00 13 C -8.795 2.00 44 A 32.89% 1 P:x -7.718 1.67 23 Br 13.76% 1 P:x -7.718 1.67 25 Br 9.38% 1 P:y -7.718 1.67 25 Br 8.80% 1 D:xy -5.054 1.40 27 Ru 5.91% 1 D:xy -5.054 1.40 28 Ru 4.21% 1 P:y -7.718 1.67 23 Br 2.96% 1 S -13.644 2.00 16 C 1.78% 1 P:y -7.718 1.67 24 Br 1.74% 1 P:y -9.062 1.33 22 O 1.63% 1 D:x2-y2 -5.054 1.40 27 Ru 1.39% 1 P:x -0.064 0.00 27 Ru 1.23% 1 P:x -7.718 1.67 24 Br 1.17% 1 D:xz -5.054 1.40 27 Ru 1.15% 1 P:x -5.259 0.67 16 C 1.13% 1 S -13.644 2.00 12 C -8.403 2.00 45 A 17.36% 1 D:xz -5.054 1.40 27 Ru 16.98% 1 P:z -7.718 1.67 23 Br 7.22% 1 P:x -9.062 1.33 21 O 6.35% 1 D:yz -5.054 1.40 28 Ru 4.81% 1 P:y -9.062 1.33 21 O 4.72% 1 S -6.532 1.00 7 H 3.67% 1 D:yz -5.054 1.40 27 Ru 3.51% 1 P:x -7.718 1.67 23 Br 2.86% 1 P:z -9.062 1.33 20 O 2.58% 1 D:z2 -5.054 1.40 28 Ru 1.94% 1 P:y -9.062 1.33 19 O 1.93% 1 P:x -9.062 1.33 18 O 1.86% 1 P:x -5.259 0.67 13 C 1.60% 1 P:z -9.062 1.33 21 O 1.46% 1 S -6.532 1.00 5 H 1.21% 1 P:y -5.259 0.67 15 C 1.11% 1 D:xz -5.054 1.40 28 Ru 1.10% 1 P:x -9.062 1.33 17 O 1.10% 1 P:y -5.259 0.67 13 C -8.354 2.00 46 A 9.81% 1 D:yz -5.054 1.40 27 Ru 8.10% 1 P:x -9.062 1.33 21 O 6.96% 1 P:z -7.718 1.67 25 Br 6.88% 1 D:x2-y2 -5.054 1.40 27 Ru 5.89% 1 P:z -7.718 1.67 23 Br 5.65% 1 D:xz -5.054 1.40 28 Ru 5.40% 1 D:xz -5.054 1.40 27 Ru 4.74% 1 S -6.532 1.00 7 H 4.40% 1 P:y -7.718 1.67 23 Br 4.16% 1 P:y -9.062 1.33 21 O 3.45% 1 P:z -9.062 1.33 21 O 2.26% 1 D:x2-y2 -5.054 1.40 28 Ru 2.03% 1 P:z -7.718 1.67 26 Br 1.55% 1 P:y -9.062 1.33 18 O 1.50% 1 P:z -9.062 1.33 20 O 1.32% 1 P:x -5.259 0.67 13 C 1.28% 1 D:xy -5.054 1.40 27 Ru 1.27% 1 P:y -9.062 1.33 17 O 1.26% 1 P:y -7.718 1.67 26 Br 1.17% 1 P:x -9.062 1.33 17 O 1.15% 1 S -6.532 1.00 5 H -8.178 2.00 47 A 15.33% 1 P:z -7.718 1.67 25 Br 12.52% 1 D:xz -5.054 1.40 27 Ru 9.44% 1 D:z2 -5.054 1.40 27 Ru 8.70% 1 D:xz -5.054 1.40 28 Ru 8.66% 1 D:yz -5.054 1.40 27 Ru 5.54% 1 D:xy -5.054 1.40 27 Ru 2.72% 1 P:z -7.718 1.67 24 Br 2.61% 1 P:x -9.062 1.33 21 O 2.21% 1 P:x -7.718 1.67 25 Br 2.02% 1 D:yz -5.054 1.40 28 Ru 1.92% 1 P:x -9.062 1.33 17 O 1.72% 1 P:z -9.062 1.33 21 O 1.71% 1 P:z -7.718 1.67 23 Br 1.68% 1 S -6.532 1.00 7 H 1.62% 1 P:x -9.062 1.33 19 O 1.46% 1 P:x -9.062 1.33 18 O 1.45% 1 P:z -9.062 1.33 22 O 1.43% 1 P:y -9.062 1.33 18 O 1.31% 1 P:y -9.062 1.33 17 O 1.30% 1 P:y -7.718 1.67 25 Br 1.28% 1 P:y -9.062 1.33 21 O 1.10% 1 P:x -7.718 1.67 26 Br -8.041 2.00 48 A 24.75% 1 P:x -7.718 1.67 25 Br 13.15% 1 P:x -7.718 1.67 23 Br 8.59% 1 D:x2-y2 -5.054 1.40 27 Ru 7.53% 1 P:y -7.718 1.67 25 Br 7.43% 1 D:x2-y2 -5.054 1.40 28 Ru 4.73% 1 P:x -7.718 1.67 24 Br 4.49% 1 P:y -7.718 1.67 24 Br 2.68% 1 P:x -9.062 1.33 21 O 2.24% 1 P:y -7.718 1.67 23 Br 2.22% 1 S -13.644 2.00 12 C 1.81% 1 D:xz -5.054 1.40 28 Ru 1.64% 1 P:y -9.062 1.33 20 O 1.49% 1 D:xz -5.054 1.40 27 Ru 1.47% 1 P:z -7.718 1.67 24 Br 1.33% 1 P:y -0.064 0.00 27 Ru -7.787 2.00 49 A 29.50% 1 D:xz -5.054 1.40 28 Ru 6.75% 1 D:xz -5.054 1.40 27 Ru 6.37% 1 P:z -9.062 1.33 22 O 6.19% 1 D:z2 -5.054 1.40 27 Ru 6.17% 1 D:z2 -5.054 1.40 28 Ru 6.11% 1 P:x -7.718 1.67 26 Br 5.89% 1 D:yz -5.054 1.40 27 Ru 3.70% 1 P:x -9.062 1.33 19 O 3.34% 1 P:z -7.718 1.67 24 Br 2.70% 1 D:x2-y2 -5.054 1.40 28 Ru 1.88% 1 D:xy -5.054 1.40 27 Ru 1.78% 1 P:z -7.718 1.67 26 Br 1.54% 1 P:z -5.259 0.67 12 C 1.52% 1 D:yz -5.054 1.40 28 Ru 1.21% 1 P:z -7.718 1.67 23 Br -7.677 2.00 50 A 17.65% 1 D:yz -5.054 1.40 28 Ru 14.23% 1 D:yz -5.054 1.40 27 Ru 12.46% 1 D:xz -5.054 1.40 27 Ru 11.73% 1 P:z -7.718 1.67 23 Br 6.16% 1 D:z2 -5.054 1.40 28 Ru 5.96% 1 P:y -7.718 1.67 26 Br 2.97% 1 D:x2-y2 -5.054 1.40 27 Ru 2.66% 1 P:z -7.718 1.67 26 Br 2.65% 1 P:z -9.062 1.33 20 O 2.59% 1 P:y -9.062 1.33 19 O 2.42% 1 D:x2-y2 -5.054 1.40 28 Ru 1.61% 1 P:z -7.718 1.67 24 Br 1.41% 1 P:y -7.718 1.67 23 Br 1.33% 1 P:y -9.062 1.33 17 O -7.553 2.00 51 A 29.03% 1 P:y -7.718 1.67 24 Br 17.30% 1 P:y -7.718 1.67 25 Br 9.66% 1 P:x -7.718 1.67 23 Br 8.13% 1 P:x -7.718 1.67 25 Br 4.54% 1 D:xy -5.054 1.40 28 Ru 4.31% 1 P:z -7.718 1.67 25 Br 3.70% 1 P:z -7.718 1.67 24 Br 3.67% 1 P:x -7.718 1.67 24 Br 3.02% 1 P:y -0.064 0.00 27 Ru 2.41% 1 P:y -7.718 1.67 23 Br 1.36% 1 P:y -9.062 1.33 21 O 1.19% 1 P:z -7.718 1.67 23 Br -7.305 2.00 52 A 16.18% 1 P:x -7.718 1.67 25 Br 15.12% 1 D:xy -5.054 1.40 27 Ru 11.85% 1 P:x -7.718 1.67 24 Br 11.25% 1 D:x2-y2 -5.054 1.40 27 Ru 5.54% 1 D:xy -5.054 1.40 28 Ru 4.82% 1 D:x2-y2 -5.054 1.40 28 Ru 3.87% 1 D:xz -5.054 1.40 28 Ru 3.72% 1 P:z -7.718 1.67 26 Br 3.39% 1 P:y -9.062 1.33 20 O 2.94% 1 P:y -7.718 1.67 23 Br 2.73% 1 D:xz -5.054 1.40 27 Ru 1.75% 1 P:y -9.062 1.33 22 O 1.36% 1 P:y -5.259 0.67 16 C 1.11% 1 D:yz -5.054 1.40 28 Ru 1.01% 1 S -13.644 2.00 12 C -7.195 2.00 53 A 45.28% 1 P:z -7.718 1.67 26 Br 12.03% 1 D:yz -5.054 1.40 28 Ru 6.12% 1 P:z -7.718 1.67 25 Br 4.13% 1 S -13.644 2.00 11 C 3.26% 1 D:xy -5.054 1.40 28 Ru 1.94% 1 P:z -9.062 1.33 21 O 1.79% 1 P:y -7.718 1.67 25 Br 1.77% 1 D:x2-y2 -5.054 1.40 27 Ru 1.70% 2 S 0.970 0.00 28 Ru 1.58% 1 D:yz -5.054 1.40 27 Ru 1.50% 1 P:y -9.062 1.33 19 O 1.48% 1 D:xz -5.054 1.40 27 Ru 1.41% 1 P:z -7.718 1.67 24 Br 1.30% 1 S -4.246 1.00 28 Ru 1.24% 1 P:x -9.062 1.33 21 O 1.20% 1 P:y -7.718 1.67 24 Br 1.16% 1 P:z -9.062 1.33 22 O -6.865 2.00 54 A 26.21% 1 D:xy -5.054 1.40 28 Ru 17.12% 1 D:x2-y2 -5.054 1.40 28 Ru 8.55% 1 P:x -7.718 1.67 23 Br 8.01% 1 D:xy -5.054 1.40 27 Ru 6.30% 1 P:y -7.718 1.67 25 Br 4.63% 1 P:y -9.062 1.33 22 O 3.88% 1 P:y -7.718 1.67 24 Br 3.71% 1 D:xz -5.054 1.40 28 Ru 3.16% 1 P:y -7.718 1.67 23 Br 2.73% 1 P:x -7.718 1.67 25 Br 2.43% 1 P:y -5.259 0.67 12 C 2.36% 1 D:x2-y2 -5.054 1.40 27 Ru 1.16% 1 S -13.644 2.00 16 C -6.632 2.00 55 A 49.29% 1 P:z -7.718 1.67 25 Br 11.49% 1 P:z -7.718 1.67 24 Br 7.88% 1 P:z -7.718 1.67 26 Br 7.74% 1 D:xz -5.054 1.40 28 Ru 5.06% 1 P:y -7.718 1.67 25 Br 2.95% 1 P:x -7.718 1.67 25 Br 1.61% 1 D:yz -5.054 1.40 27 Ru 1.37% 1 D:z2 -5.054 1.40 27 Ru 1.22% 1 D:xy -5.054 1.40 28 Ru 1.10% 1 P:y -7.718 1.67 24 Br -6.443 2.00 56 A 48.07% 1 P:z -7.718 1.67 23 Br 16.83% 1 D:yz -5.054 1.40 28 Ru 6.82% 1 D:z2 -5.054 1.40 28 Ru 5.28% 1 P:y -7.718 1.67 26 Br 3.39% 1 P:z -7.718 1.67 26 Br 3.06% 1 D:xz -5.054 1.40 27 Ru 2.49% 1 P:y -7.718 1.67 23 Br 1.80% 1 D:xy -5.054 1.40 28 Ru 1.40% 1 P:x -7.718 1.67 23 Br 1.19% 1 P:y -9.062 1.33 19 O -5.978 2.00 57 A 60.35% 1 P:x -7.718 1.67 24 Br 13.58% 1 P:y -7.718 1.67 24 Br 8.24% 1 D:xy -5.054 1.40 27 Ru 5.00% 1 D:x2-y2 -5.054 1.40 27 Ru 3.26% 1 P:x -7.718 1.67 26 Br 1.49% 1 D:xz -5.054 1.40 27 Ru 1.46% 1 P:x -7.718 1.67 23 Br -5.912 2.00 58 A 64.08% 1 P:z -7.718 1.67 24 Br 9.29% 1 D:yz -5.054 1.40 27 Ru 5.52% 1 P:z -7.718 1.67 25 Br 5.00% 1 P:y -7.718 1.67 24 Br 4.66% 1 D:z2 -5.054 1.40 27 Ru 3.14% 1 P:x -7.718 1.67 24 Br 1.19% 1 D:xy -5.054 1.40 27 Ru -5.753 2.00 59 A 53.98% 1 P:y -7.718 1.67 26 Br 28.60% 1 P:x -7.718 1.67 26 Br 4.80% 1 D:yz -5.054 1.40 28 Ru 1.95% 1 P:x -7.718 1.67 25 Br 1.07% 1 P:y -5.259 0.67 11 C 1.04% 1 P:y -9.062 1.33 19 O 1.00% 1 D:xz -5.054 1.40 28 Ru -5.668 2.00 60 A 50.45% 1 P:x -7.718 1.67 26 Br 25.49% 1 P:y -7.718 1.67 26 Br 8.57% 1 P:z -7.718 1.67 26 Br 2.69% 1 D:xz -5.054 1.40 28 Ru 2.36% 1 D:yz -5.054 1.40 28 Ru 1.23% 1 P:x -7.718 1.67 24 Br -4.134 0.00 61 A 23.99% 1 D:x2-y2 -5.054 1.40 28 Ru 16.02% 1 D:xy -5.054 1.40 28 Ru 12.99% 1 P:y -7.718 1.67 23 Br 4.61% 1 D:yz -5.054 1.40 28 Ru 4.45% 1 D:z2 -5.054 1.40 28 Ru 3.68% 1 P:y -9.062 1.33 21 O 3.48% 1 S -13.644 2.00 12 C 2.83% 1 S -4.246 1.00 28 Ru 2.71% 1 P:x -7.718 1.67 25 Br 2.16% 1 P:x -9.062 1.33 21 O 1.56% 2 D:x2-y2 5.217 0.00 28 Ru 1.48% 1 P:x -7.718 1.67 23 Br 1.38% 1 P:z -7.718 1.67 26 Br 1.21% 1 P:z -7.718 1.67 23 Br 1.10% 1 P:y -7.718 1.67 26 Br 1.00% 1 D:xz -5.054 1.40 28 Ru -3.907 0.00 62 A 19.23% 1 D:x2-y2 -5.054 1.40 27 Ru 11.15% 1 P:y -7.718 1.67 24 Br 10.83% 1 D:xy -5.054 1.40 27 Ru 9.97% 1 P:y -7.718 1.67 25 Br 7.54% 1 D:yz -5.054 1.40 27 Ru 3.98% 1 P:x -7.718 1.67 24 Br 3.74% 1 P:x -7.718 1.67 23 Br 3.21% 1 S -13.644 2.00 16 C 2.59% 1 P:x -5.259 0.67 9 C 2.02% 1 P:x -0.064 0.00 27 Ru 1.91% 1 P:z -7.718 1.67 24 Br 1.90% 1 P:x -5.259 0.67 10 C 1.87% 1 S -4.246 1.00 27 Ru 1.74% 2 D:x2-y2 5.217 0.00 27 Ru 1.53% 1 P:y -7.718 1.67 23 Br 1.23% 1 P:x -9.062 1.33 17 O 1.08% 1 P:z -7.718 1.67 25 Br -3.202 0.00 63 A 11.94% 1 D:z2 -5.054 1.40 27 Ru 9.74% 1 P:x -5.259 0.67 10 C 9.40% 1 P:x -5.259 0.67 9 C 9.20% 1 P:y -5.259 0.67 9 C 6.82% 1 P:y -5.259 0.67 10 C 4.76% 1 P:x -7.718 1.67 23 Br 4.44% 1 P:x -9.062 1.33 18 O 4.24% 1 P:y -9.062 1.33 17 O 3.93% 1 P:x -9.062 1.33 17 O 3.72% 1 D:yz -5.054 1.40 27 Ru 3.26% 1 S -13.644 2.00 9 C 3.23% 1 S -13.644 2.00 10 C 3.06% 1 P:x -0.064 0.00 27 Ru 3.05% 1 P:y -9.062 1.33 18 O 2.97% 1 P:y -7.718 1.67 25 Br 2.65% 1 P:y -0.064 0.00 27 Ru 2.10% 1 S -4.246 1.00 27 Ru 2.00% 2 D:z2 5.217 0.00 27 Ru 1.52% 1 P:y -7.718 1.67 24 Br 1.23% 1 D:xz -5.054 1.40 27 Ru 1.07% 1 P:y -7.718 1.67 23 Br -3.038 0.00 64 A 14.73% 1 D:z2 -5.054 1.40 28 Ru 7.88% 1 P:y -5.259 0.67 9 C 6.60% 1 P:x -5.259 0.67 11 C 6.24% 1 P:z -7.718 1.67 26 Br 6.18% 1 P:y -5.259 0.67 10 C 4.11% 1 P:x -7.718 1.67 25 Br 3.65% 1 S -13.644 2.00 12 C 3.37% 1 P:y -7.718 1.67 24 Br 3.25% 1 P:y -9.062 1.33 17 O 3.11% 1 P:x -9.062 1.33 19 O 2.99% 1 S -13.644 2.00 11 C 2.72% 1 P:y -9.062 1.33 18 O 2.48% 1 P:x -7.718 1.67 26 Br 2.28% 2 D:z2 5.217 0.00 28 Ru 2.13% 1 P:y -0.064 0.00 27 Ru 2.03% 1 P:z -5.259 0.67 12 C 1.93% 1 P:z -0.064 0.00 28 Ru 1.81% 1 P:x -0.064 0.00 28 Ru 1.52% 1 D:x2-y2 -5.054 1.40 28 Ru 1.49% 1 P:y -5.259 0.67 16 C 1.45% 1 P:z -5.259 0.67 9 C 1.45% 1 D:xy -5.054 1.40 27 Ru -2.872 0.00 65 A 9.90% 1 P:y -5.259 0.67 9 C 9.15% 1 P:y -5.259 0.67 10 C 7.50% 1 P:x -5.259 0.67 9 C 7.12% 1 D:z2 -5.054 1.40 28 Ru 7.00% 1 P:x -5.259 0.67 10 C 4.19% 1 P:y -9.062 1.33 17 O 4.01% 1 P:y -9.062 1.33 18 O 3.66% 1 P:z -7.718 1.67 26 Br 3.28% 1 P:y -7.718 1.67 24 Br 3.24% 1 P:x -5.259 0.67 11 C 3.08% 1 P:x -9.062 1.33 17 O 3.00% 1 P:x -9.062 1.33 18 O 2.65% 1 P:z -5.259 0.67 9 C 2.26% 1 S -13.644 2.00 12 C 2.16% 1 P:y -0.064 0.00 27 Ru 2.08% 1 P:x -7.718 1.67 25 Br 1.97% 1 S -13.644 2.00 11 C 1.55% 1 P:x -9.062 1.33 19 O 1.48% 1 P:y -7.718 1.67 25 Br 1.42% 1 D:xy -5.054 1.40 28 Ru 1.35% 1 P:z -9.062 1.33 17 O 1.35% 1 P:z -5.259 0.67 12 C 1.29% 1 D:x2-y2 -5.054 1.40 28 Ru 1.27% 1 P:y -5.259 0.67 16 C 1.08% 2 D:z2 5.217 0.00 28 Ru 1.06% 1 P:z -0.064 0.00 28 Ru -2.384 0.00 66 A 25.26% 1 P:y -5.259 0.67 11 C 20.08% 1 P:y -5.259 0.67 12 C 10.05% 1 P:y -9.062 1.33 19 O 8.01% 1 P:y -9.062 1.33 22 O 5.61% 1 D:yz -5.054 1.40 28 Ru 5.51% 1 P:y -0.064 0.00 28 Ru 3.59% 1 D:xy -5.054 1.40 28 Ru 3.10% 1 P:y -7.718 1.67 23 Br 2.27% 1 P:z -5.259 0.67 11 C 1.87% 1 D:x2-y2 -5.054 1.40 28 Ru 1.81% 1 P:x -5.259 0.67 11 C -1.73% 2 P:y 9.417 0.00 19 O 1.50% 1 P:x -5.259 0.67 12 C -1.30% 2 P:y 9.417 0.00 22 O 1.08% 1 P:z -9.062 1.33 19 O -2.240 0.00 67 A 17.75% 1 P:x -5.259 0.67 9 C 13.03% 1 D:z2 -5.054 1.40 27 Ru 10.10% 1 S -13.644 2.00 16 C 7.73% 1 P:x -9.062 1.33 17 O 5.98% 1 D:x2-y2 -5.054 1.40 27 Ru 5.35% 1 P:y -5.259 0.67 9 C 5.20% 1 P:x -5.259 0.67 10 C 4.74% 2 D:z2 5.217 0.00 27 Ru 4.04% 1 S -13.644 2.00 9 C 3.53% 1 S -13.644 2.00 10 C 2.90% 1 D:xy -5.054 1.40 27 Ru 2.54% 1 D:yz -5.054 1.40 27 Ru 2.03% 1 P:x -9.062 1.33 18 O 1.70% 1 P:y -9.062 1.33 17 O 1.44% 1 P:x -7.718 1.67 23 Br 1.41% 2 D:yz 5.217 0.00 27 Ru -1.22% 2 P:x 9.417 0.00 17 O 1.11% 2 P:x 4.579 0.00 16 C -2.086 0.00 68 A 57.77% 1 P:z -5.259 0.67 16 C 23.08% 1 P:z -9.062 1.33 20 O 5.77% 1 P:y -5.259 0.67 16 C 5.66% 1 D:xz -5.054 1.40 27 Ru -3.60% 2 P:z 9.417 0.00 20 O 2.26% 1 P:y -9.062 1.33 20 O 2.12% 1 P:x -5.259 0.67 16 C 1.69% 1 P:z -0.064 0.00 27 Ru -1.61% 2 P:z 4.579 0.00 16 C 1.16% 1 D:yz -5.054 1.40 27 Ru -1.924 0.00 69 A 39.22% 1 P:y -5.259 0.67 16 C 15.11% 1 P:y -9.062 1.33 20 O 6.48% 1 P:x -5.259 0.67 16 C 5.92% 1 P:y -5.259 0.67 9 C 5.48% 1 P:z -5.259 0.67 16 C 5.03% 1 D:xy -5.054 1.40 27 Ru 3.42% 1 P:x -5.259 0.67 11 C -2.44% 2 P:y 9.417 0.00 20 O 2.43% 1 P:x -9.062 1.33 20 O 2.41% 1 P:z -5.259 0.67 12 C 2.29% 1 P:y -9.062 1.33 17 O 2.18% 1 D:x2-y2 -5.054 1.40 27 Ru 2.08% 1 P:z -9.062 1.33 20 O -1.37% 2 P:y 4.579 0.00 16 C 1.34% 1 P:x -9.062 1.33 19 O 1.21% 1 P:y -5.259 0.67 10 C 1.17% 1 D:xz -5.054 1.40 27 Ru 1.02% 1 P:z -9.062 1.33 22 O -1.876 0.00 70 A 30.13% 1 P:x -5.259 0.67 11 C 14.52% 1 P:z -5.259 0.67 12 C 13.19% 1 D:xz -5.054 1.40 28 Ru 10.84% 1 P:x -9.062 1.33 19 O 5.36% 1 P:z -9.062 1.33 22 O 3.95% 1 P:y -5.259 0.67 11 C -2.11% 2 P:x 9.417 0.00 19 O 1.96% 1 P:z -7.718 1.67 26 Br 1.87% 1 P:x -5.259 0.67 10 C 1.80% 1 P:y -5.259 0.67 10 C 1.72% 1 S -13.644 2.00 12 C 1.71% 2 D:xz 5.217 0.00 28 Ru 1.70% 1 D:yz -5.054 1.40 28 Ru 1.66% 1 P:y -9.062 1.33 19 O 1.64% 1 P:x -5.259 0.67 12 C 1.40% 1 P:z -0.064 0.00 28 Ru 1.35% 1 D:xy -5.054 1.40 28 Ru -1.07% 2 P:z 9.417 0.00 22 O 1.03% 1 P:x -0.064 0.00 28 Ru -1.837 0.00 71 A 40.80% 1 P:z -5.259 0.67 12 C 16.57% 1 P:z -9.062 1.33 22 O 6.60% 1 D:z2 -5.054 1.40 28 Ru 6.55% 1 P:x -5.259 0.67 11 C 3.49% 1 S -13.644 2.00 11 C 3.34% 1 P:y -5.259 0.67 11 C 3.16% 1 P:y -5.259 0.67 16 C 2.60% 1 P:x -9.062 1.33 19 O -2.47% 2 P:z 9.417 0.00 22 O 1.91% 1 S -13.644 2.00 12 C -1.77% 2 P:z 4.579 0.00 12 C 1.63% 1 P:x -5.259 0.67 10 C 1.44% 1 P:y -9.062 1.33 19 O 1.40% 1 P:y -5.259 0.67 10 C 1.24% 1 P:y -9.062 1.33 20 O 1.00% 1 P:x -5.259 0.67 9 C -1.764 0.00 72 A 21.99% 1 P:x -5.259 0.67 10 C 13.98% 1 P:x -5.259 0.67 9 C 12.70% 1 P:y -5.259 0.67 11 C 11.55% 1 P:y -5.259 0.67 12 C 8.33% 1 P:x -9.062 1.33 18 O 5.52% 1 D:xz -5.054 1.40 27 Ru 5.12% 1 P:x -9.062 1.33 17 O 4.86% 1 P:y -9.062 1.33 19 O 4.36% 1 P:y -9.062 1.33 22 O 2.11% 1 D:yz -5.054 1.40 28 Ru 1.93% 2 D:xz 5.217 0.00 27 Ru 1.32% 1 P:x -5.259 0.67 12 C -1.30% 2 P:x 9.417 0.00 18 O 1.25% 1 D:xy -5.054 1.40 28 Ru -1.754 0.00 73 A 22.23% 1 P:y -5.259 0.67 12 C 11.99% 1 P:x -5.259 0.67 10 C 8.79% 1 P:y -9.062 1.33 22 O 8.71% 1 P:x -5.259 0.67 11 C 8.16% 1 P:y -5.259 0.67 11 C 5.39% 1 P:x -5.259 0.67 9 C 4.53% 1 P:x -9.062 1.33 18 O 3.27% 1 P:x -9.062 1.33 19 O 3.11% 1 D:x2-y2 -5.054 1.40 28 Ru 2.91% 1 P:y -9.062 1.33 19 O 2.56% 1 D:xz -5.054 1.40 27 Ru 2.20% 1 P:z -5.259 0.67 11 C 2.17% 1 D:xz -5.054 1.40 28 Ru 2.08% 1 D:yz -5.054 1.40 28 Ru 1.96% 1 P:x -5.259 0.67 12 C 1.87% 1 P:x -9.062 1.33 17 O 1.74% 1 P:y -5.259 0.67 10 C -1.42% 2 P:y 9.417 0.00 22 O -1.37% 2 P:y 4.579 0.00 12 C 1.14% 2 D:xz 5.217 0.00 27 Ru -1.630 0.00 74 A 34.00% 1 P:y -5.259 0.67 10 C 20.73% 1 P:y -5.259 0.67 9 C 12.72% 1 P:y -9.062 1.33 18 O 7.61% 1 P:y -9.062 1.33 17 O 5.71% 1 D:yz -5.054 1.40 27 Ru 4.97% 1 D:z2 -5.054 1.40 27 Ru 3.41% 1 P:z -5.259 0.67 9 C -1.94% 2 P:y 9.417 0.00 18 O 1.73% 1 P:x -5.259 0.67 9 C 1.72% 2 D:yz 5.217 0.00 27 Ru 1.69% 1 P:z -5.259 0.67 10 C 1.33% 2 D:z2 5.217 0.00 27 Ru 1.30% 1 P:x -5.259 0.67 10 C -1.22% 2 P:y 9.417 0.00 17 O -1.10% 2 P:y 4.579 0.00 10 C 1.03% 1 P:z -9.062 1.33 17 O -0.946 0.00 75 A 22.58% 2 S 2.395 0.00 6 H 19.52% 1 S -6.532 1.00 8 H 11.60% 2 S 2.395 0.00 8 H 11.26% 1 S -6.532 1.00 6 H 9.13% 2 S 0.970 0.00 28 Ru 8.75% 2 S 2.395 0.00 1 H 6.38% 1 S -6.532 1.00 1 H 5.07% 2 S 2.395 0.00 3 H 3.86% 2 S 2.395 0.00 2 H -3.67% 2 S 2.395 0.00 4 H 3.46% 1 S -6.532 1.00 3 H -3.06% 2 S 11.729 0.00 15 C -3.03% 2 P:z 4.579 0.00 15 C 2.10% 1 P:y -5.259 0.67 11 C 2.09% 1 P:z -5.259 0.67 15 C 2.09% 1 P:z 11.052 0.00 8 H -2.03% 2 P:z 4.579 0.00 13 C 1.86% 1 S -4.246 1.00 28 Ru -1.59% 2 P:z 4.579 0.00 14 C 1.58% 1 P:x -9.062 1.33 21 O -1.54% 1 S -6.532 1.00 4 H 1.49% 1 P:z -9.062 1.33 21 O -1.45% 1 P:y -0.064 0.00 28 Ru -1.44% 2 S 2.395 0.00 5 H -1.34% 2 S 11.729 0.00 13 C -1.20% 2 P:x 9.417 0.00 21 O 1.17% 1 D:z2 -5.054 1.40 28 Ru 1.12% 2 P:z 4.579 0.00 11 C -0.145 0.00 76 A 30.05% 1 S -6.532 1.00 8 H 16.39% 2 S 2.395 0.00 7 H 15.26% 2 S 2.395 0.00 1 H 14.02% 2 S 2.395 0.00 3 H 13.80% 1 S -6.532 1.00 7 H -10.57% 2 P:x 4.579 0.00 13 C 4.41% 1 P:y -5.259 0.67 13 C 4.36% 1 S -6.532 1.00 1 H 4.34% 1 S -6.532 1.00 3 H 3.37% 2 S 2.395 0.00 8 H -2.86% 1 P:x -5.259 0.67 13 C 2.78% 1 P:z -9.062 1.33 21 O 2.54% 2 S 0.970 0.00 28 Ru -2.07% 2 P:y 4.579 0.00 15 C 1.63% 3 S 40.869 0.00 8 H -1.54% 2 S 11.729 0.00 14 C -1.47% 2 P:y 4.579 0.00 14 C -1.46% 1 P:x -0.064 0.00 28 Ru -1.29% 2 S 2.395 0.00 4 H -1.29% 2 S 11.729 0.00 15 C 1.25% 2 P:x 4.579 0.00 14 C -1.16% 2 P:z 9.417 0.00 21 O -1.14% 2 P:x 9.417 0.00 21 O 1.05% 1 P:x 11.052 0.00 7 H 1.02% 2 P:x 4.579 0.00 11 C 1.01% 2 P:y 3.833 0.00 25 Br 0.054 0.00 77 A 38.51% 2 S 0.970 0.00 27 Ru 11.46% 2 S 0.970 0.00 28 Ru 11.21% 2 S 2.395 0.00 2 H 9.08% 1 S -6.532 1.00 7 H 7.43% 1 S -6.532 1.00 2 H 6.65% 2 S 2.395 0.00 1 H 4.64% 1 S -4.246 1.00 27 Ru -4.64% 2 P:x 4.579 0.00 13 C 4.62% 1 S -6.532 1.00 1 H 4.31% 2 S 2.395 0.00 7 H -3.98% 2 P:y 4.579 0.00 15 C 3.77% 2 S 2.395 0.00 5 H -3.31% 2 P:y 4.579 0.00 13 C 2.27% 1 S -4.246 1.00 28 Ru 2.27% 1 S -6.532 1.00 5 H 1.86% 1 P:z -5.259 0.67 11 C 1.76% 2 S 2.395 0.00 3 H -1.40% 2 S 2.395 0.00 6 H -1.36% 2 P:y 4.579 0.00 14 C 1.13% 2 P:z 4.579 0.00 11 C 0.133 0.00 78 A 44.91% 2 S 0.970 0.00 27 Ru 12.67% 1 S -6.532 1.00 7 H 10.92% 2 S 2.395 0.00 5 H 9.98% 2 S 2.395 0.00 2 H 6.98% 1 S -6.532 1.00 5 H 6.81% 1 S -4.246 1.00 27 Ru 5.95% 1 S -6.532 1.00 2 H 5.35% 2 S 2.395 0.00 7 H -3.94% 2 P:x 4.579 0.00 13 C -3.66% 2 P:y 4.579 0.00 15 C -3.38% 2 P:z 4.579 0.00 13 C 3.35% 2 S 2.395 0.00 3 H -2.91% 2 P:y 4.579 0.00 13 C -2.61% 2 P:z 4.579 0.00 15 C 2.44% 2 S 2.395 0.00 1 H 2.22% 1 S -6.532 1.00 6 H 1.87% 1 S -6.532 1.00 1 H 1.80% 1 S -6.532 1.00 3 H -1.60% 2 P:y 4.579 0.00 14 C -1.50% 2 P:z 4.579 0.00 14 C -1.29% 1 S -4.246 1.00 28 Ru 1.21% 1 S -13.644 2.00 13 C 1.02% 2 S 2.395 0.00 6 H -1.02% 2 S 0.970 0.00 28 Ru 0.325 0.00 79 A 21.03% 1 S -6.532 1.00 3 H 18.46% 1 S -6.532 1.00 6 H 17.45% 2 S 2.395 0.00 6 H 14.71% 2 S 2.395 0.00 3 H 13.29% 1 S -6.532 1.00 2 H -8.68% 2 P:x 4.579 0.00 15 C 8.60% 2 S 2.395 0.00 2 H 7.27% 1 P:y -5.259 0.67 13 C -5.72% 2 S 2.395 0.00 1 H 4.14% 1 S -6.532 1.00 8 H -3.25% 2 P:x 4.579 0.00 14 C 2.77% 1 P:y -9.062 1.33 21 O -2.31% 2 P:x 4.579 0.00 13 C 2.26% 1 P:y -5.259 0.67 15 C 2.25% 1 P:x -5.259 0.67 13 C 2.23% 1 S -6.532 1.00 1 H -2.19% 2 P:y 4.579 0.00 14 C -2.11% 2 S 11.729 0.00 15 C -1.82% 2 S 2.395 0.00 4 H 1.79% 1 S -13.644 2.00 15 C -1.68% 2 S 2.395 0.00 8 H -1.37% 2 S 24.508 0.00 21 O 1.35% 1 P:y -5.259 0.67 14 C 1.33% 1 S -23.873 2.00 21 O 1.20% 2 S 0.970 0.00 27 Ru 1.15% 1 S -4.246 1.00 28 Ru -1.14% 2 P:z 4.579 0.00 13 C -1.12% 2 P:z 4.579 0.00 15 C 1.10% 1 P:x -5.259 0.67 15 C 0.518 0.00 80 A 30.59% 2 S 0.970 0.00 28 Ru 17.86% 1 S -6.532 1.00 1 H 16.55% 1 S -6.532 1.00 5 H 16.38% 2 S 2.395 0.00 5 H 12.57% 2 S 2.395 0.00 1 H 4.88% 2 S 0.970 0.00 27 Ru -4.55% 2 P:z 4.579 0.00 14 C -3.88% 2 P:x 4.579 0.00 15 C -3.79% 2 P:z 4.579 0.00 15 C 3.79% 1 S -4.246 1.00 28 Ru 3.63% 2 S 2.395 0.00 6 H -3.54% 2 P:z 4.579 0.00 13 C 2.66% 2 S 2.395 0.00 4 H -2.46% 2 P:x 4.579 0.00 14 C 2.21% 1 S -6.532 1.00 2 H 1.81% 1 P:x -5.259 0.67 13 C 1.74% 1 S -6.532 1.00 7 H 1.70% 1 P:y -5.259 0.67 13 C 1.64% 1 P:x -5.259 0.67 15 C -1.61% 2 S 11.729 0.00 14 C 1.52% 2 S 2.395 0.00 2 H -1.50% 2 S 2.395 0.00 3 H -1.40% 2 P:y 4.579 0.00 15 C -1.32% 2 S 2.395 0.00 7 H 1.29% 1 S -6.532 1.00 4 H 1.16% 1 P:x -5.259 0.67 14 C 1.15% 1 P:y -9.062 1.33 21 O 1.077 0.00 81 A 29.84% 2 S 0.970 0.00 28 Ru 8.44% 1 S -4.246 1.00 28 Ru 8.42% 2 S 2.395 0.00 3 H 8.31% 1 S -6.532 1.00 1 H 7.76% 1 S -6.532 1.00 6 H 5.91% 2 S 2.395 0.00 2 H 5.85% 1 P:y -5.259 0.67 13 C 5.14% 1 S -6.532 1.00 2 H 4.32% 1 S -6.532 1.00 3 H -4.31% 2 S 2.395 0.00 6 H -4.19% 2 P:y 4.579 0.00 15 C 3.91% 1 P:x -5.259 0.67 13 C 3.71% 1 S -6.532 1.00 8 H 3.64% 1 S -6.532 1.00 4 H -3.38% 2 S 2.395 0.00 8 H 3.23% 1 P:z -5.259 0.67 15 C -3.16% 2 S 11.729 0.00 14 C 3.14% 2 S 2.395 0.00 1 H 2.88% 2 S 2.395 0.00 4 H 2.50% 1 P:y -9.062 1.33 21 O -2.08% 2 P:x 4.579 0.00 14 C 1.83% 1 P:x -9.062 1.33 21 O 1.62% 2 P:x 4.579 0.00 11 C 1.44% 1 S -6.532 1.00 7 H 1.42% 1 S -13.644 2.00 14 C -1.40% 2 P:z 4.579 0.00 15 C 1.36% 1 S -13.644 2.00 13 C 1.34% 2 P:y 4.579 0.00 12 C -1.16% 2 S 11.729 0.00 13 C 1.11% 2 P:x 3.833 0.00 23 Br -1.04% 2 S 0.970 0.00 27 Ru 1.217 0.00 82 A 15.09% 1 S -6.532 1.00 6 H 14.45% 1 S -6.532 1.00 2 H 10.54% 1 S -6.532 1.00 7 H 9.11% 1 S -6.532 1.00 4 H -8.66% 2 P:z 4.579 0.00 15 C 8.38% 1 P:y -5.259 0.67 15 C -7.69% 2 S 11.729 0.00 13 C 7.57% 2 S 2.395 0.00 4 H 7.42% 1 S -13.644 2.00 13 C 7.02% 2 S 2.395 0.00 7 H 5.62% 2 S 0.970 0.00 28 Ru 5.31% 1 P:x -5.259 0.67 15 C 3.86% 1 P:y -5.259 0.67 14 C 3.60% 2 S 2.395 0.00 6 H 3.31% 1 S -6.532 1.00 8 H -2.49% 2 P:x 4.579 0.00 14 C 2.43% 2 P:z 4.579 0.00 14 C 1.88% 1 S -4.246 1.00 28 Ru 1.83% 3 S 40.869 0.00 7 H 1.77% 2 P:y 4.579 0.00 15 C 1.76% 1 P:z -5.259 0.67 14 C 1.70% 2 S 2.395 0.00 3 H -1.62% 2 S 2.395 0.00 5 H -1.54% 2 P:z 4.579 0.00 13 C 1.46% 1 P:x -9.062 1.33 21 O 1.31% 1 S -6.532 1.00 5 H Energy gradients wrt nuclear displacements ========================================== Atom Cartesian (a.u./angstrom) X Y Z ---------------------------------------- 1 H -0.000089 -0.000067 0.000146 2 C 0.000005 0.000257 -0.000324 3 O 0.000017 -0.000098 0.000043 4 Br 0.000045 0.000772 0.000045 5 Ru 0.000058 -0.000641 0.000488 6 Ru 0.000139 -0.000738 -0.000100 7 Br 0.000061 0.000054 -0.000093 8 O -0.000051 -0.000044 0.000066 9 C -0.000124 0.000340 -0.000388 10 Br 0.000156 -0.000017 0.000077 11 Br 0.000134 -0.000050 -0.000197 12 O -0.000018 -0.000001 -0.000073 13 H -0.000041 -0.000012 0.000119 14 C -0.000078 0.000012 0.000099 15 C 0.000053 0.000117 0.000161 16 O -0.000045 -0.000117 -0.000051 17 O -0.000035 -0.000662 -0.000310 18 C -0.000129 0.000281 0.000320 19 C 0.000256 0.000093 -0.000087 20 H -0.000067 -0.000021 0.000007 21 H -0.000033 0.000114 -0.000004 22 H -0.000088 -0.000067 0.000100 23 C 0.000112 0.000052 -0.000262 24 H 0.000066 -0.000006 0.000071 25 C 0.000003 0.000167 0.000026 26 O -0.000296 0.000055 -0.000086 27 H -0.000036 0.000030 0.000066 28 H 0.000025 0.000196 0.000139 ---------------------------------------- ======================================================================= Electrostatic potential at the Nuclei due to electrons and other nuclei ======================================================================= Atom Potential ---- --------- 1) H 1.07520303 2) C 14.60721004 3) O 22.23144951 4) Br 179.84782856 5) Ru 248.97486034 6) Ru 248.98062213 7) Br 179.89357140 8) O 22.23733918 9) C 14.61268639 10) Br 179.86168483 11) Br 179.91594853 12) O 22.25115679 13) H 1.08178346 14) C 14.62041409 15) C 14.61308115 16) O 22.24596040 17) O 22.26182870 18) C 14.63167822 19) C 14.71931597 20) H 1.09089747 21) H 1.09943943 22) H 1.09899968 23) C 14.70161774 24) H 1.07745976 25) C 14.60849801 26) O 22.25121763 27) H 1.08106666 28) H 0.93176926 Mulliken charges used for AMS results%charges... ===================== CALCULATION RESULTS ===================== Energy (hartree) -5.91969607 Gradients (hartree/bohr) Index Atom d/dx d/dy d/dz 1 H -0.0000471650 -0.0000353715 0.0000772884 2 C 0.0000028725 0.0001361978 -0.0001715602 3 O 0.0000088869 -0.0000519723 0.0000227556 4 Br 0.0000238110 0.0004086604 0.0000238996 5 Ru 0.0000308798 -0.0003392377 0.0002582914 6 Ru 0.0000737222 -0.0003903571 -0.0000531818 7 Br 0.0000323547 0.0000287856 -0.0000491065 8 O -0.0000268950 -0.0000234705 0.0000347340 9 C -0.0000655230 0.0001801059 -0.0002052536 10 Br 0.0000824404 -0.0000090871 0.0000407746 11 Br 0.0000707220 -0.0000263405 -0.0001044341 12 O -0.0000094857 -0.0000004370 -0.0000385383 13 H -0.0000218647 -0.0000061455 0.0000628575 14 C -0.0000414804 0.0000064382 0.0000526346 15 C 0.0000281692 0.0000619136 0.0000852454 16 O -0.0000237558 -0.0000619693 -0.0000268492 17 O -0.0000186576 -0.0003501347 -0.0001639549 18 C -0.0000682397 0.0001485584 0.0001695319 19 C 0.0001353493 0.0000493837 -0.0000457825 20 H -0.0000352797 -0.0000113710 0.0000035755 21 H -0.0000177238 0.0000601511 -0.0000020687 22 H -0.0000465002 -0.0000355308 0.0000530989 23 C 0.0000590322 0.0000274111 -0.0001386030 24 H 0.0000351412 -0.0000033023 0.0000377182 25 C 0.0000017190 0.0000884955 0.0000139311 26 O -0.0001567154 0.0000292217 -0.0000457092 27 H -0.0000190556 0.0000159415 0.0000351673 28 H 0.0000132414 0.0001034627 0.0000735379 -------------- Atomic charges -------------- Index Atom Charge 1 H -0.1354 2 C 0.3499 3 O -0.3113 4 Br -0.1627 5 Ru 0.5212 6 Ru 0.6841 7 Br -0.3396 8 O -0.2915 9 C 0.3636 10 Br -0.2777 11 Br -0.4209 12 O -0.3524 13 H -0.1202 14 C 0.1979 15 C 0.2585 16 O -0.3398 17 O -0.5811 18 C 0.5074 19 C 0.4643 20 H -0.1562 21 H -0.0939 22 H -0.1331 23 C 0.4148 24 H -0.1596 25 C 0.2889 26 O -0.3564 27 H -0.1130 28 H 0.2941 Dipole moment vector (Debye): -0.66383642 -6.10515576 -5.16939430 magnitude (Debye): 8.02721889 AMS application finished. Exiting. NORMAL TERMINATION Total cpu time: 2023.01 Total system time: 14.59 Total elapsed time: 2061.53